Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_CAM_opt_acetonitrile.com Output=isavuconazole_2113413_CAM_opt_acetonitrile.log Initial command: /opt/g16/l1.exe "/tmp/Gau-51838.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= 51840. 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 26-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=acetonitrile) ---------------------------------------------------------------------- 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=2,74=-40,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=2/2; 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=2,74=-40,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=2/2; 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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 = 0.01027 SCF Done: E(RCAM-B3LYP) = -1754.11895177 A.U. after 15 cycles NFock= 15 Conv=0.80D-08 -V/T= 2.0073 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.99966 -24.79844 -24.78797 -19.24914 -14.51298 Alpha occ. eigenvalues -- -14.45219 -14.41957 -14.41632 -14.41124 -10.36957 Alpha occ. eigenvalues -- -10.36866 -10.35797 -10.34760 -10.34159 -10.32888 Alpha occ. eigenvalues -- -10.32344 -10.32076 -10.31476 -10.31377 -10.31042 Alpha occ. eigenvalues -- -10.31036 -10.30090 -10.30030 -10.29552 -10.28879 Alpha occ. eigenvalues -- -10.28798 -10.28638 -10.28055 -10.27628 -10.25432 Alpha occ. eigenvalues -- -8.06116 -6.02614 -6.02212 -6.01922 -1.31366 Alpha occ. eigenvalues -- -1.30856 -1.18525 -1.14721 -1.06701 -1.00507 Alpha occ. eigenvalues -- -1.00109 -0.99079 -0.96487 -0.94347 -0.93131 Alpha occ. eigenvalues -- -0.89369 -0.88882 -0.84778 -0.84411 -0.83782 Alpha occ. eigenvalues -- -0.83062 -0.79964 -0.74018 -0.72517 -0.71836 Alpha occ. eigenvalues -- -0.70238 -0.69925 -0.69444 -0.68483 -0.65567 Alpha occ. eigenvalues -- -0.64143 -0.63491 -0.63128 -0.62295 -0.60914 Alpha occ. eigenvalues -- -0.60627 -0.59053 -0.58295 -0.56547 -0.56145 Alpha occ. eigenvalues -- -0.55518 -0.54496 -0.54016 -0.53546 -0.53137 Alpha occ. eigenvalues -- -0.52184 -0.51622 -0.50975 -0.50619 -0.50494 Alpha occ. eigenvalues -- -0.50222 -0.49015 -0.48361 -0.47738 -0.47354 Alpha occ. eigenvalues -- -0.46812 -0.45599 -0.44717 -0.44465 -0.44208 Alpha occ. eigenvalues -- -0.43542 -0.43247 -0.42343 -0.42114 -0.40368 Alpha occ. eigenvalues -- -0.39520 -0.38815 -0.36622 -0.36160 -0.35725 Alpha occ. eigenvalues -- -0.35248 -0.34442 -0.34040 -0.33329 -0.32630 Alpha occ. eigenvalues -- -0.30797 -0.28709 -0.27167 Alpha virt. eigenvalues -- -0.05323 -0.02029 0.01515 0.03433 0.04439 Alpha virt. eigenvalues -- 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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 -0.000286 0.000002 -0.000000 0.000000 -0.000000 -0.000015 22 C 0.010987 -0.000067 0.000002 0.000000 -0.000019 -0.000066 23 C -0.069890 -0.022318 0.000083 0.000005 -0.000257 0.013065 24 C 0.324352 -0.047451 0.006512 0.000672 0.006592 -0.038190 25 C 4.816087 0.541403 -0.022141 -0.023905 -0.025399 0.485670 26 C 0.541403 4.953225 0.507861 -0.036560 -0.049714 -0.069983 27 C -0.022141 0.507861 4.834137 0.538333 -0.027460 -0.049014 28 C -0.023905 -0.036560 0.538333 4.899991 0.535493 -0.033666 29 C -0.025399 -0.049714 -0.027460 0.535493 4.862055 0.482582 30 C 0.485670 -0.069983 -0.049014 -0.033666 0.482582 4.993958 31 C 0.001108 0.005039 -0.040596 0.218754 -0.040721 0.004619 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 -0.000022 -0.000000 -0.000000 0.000000 0.000000 -0.000010 37 H -0.006807 0.002679 0.000118 -0.000000 0.000003 -0.000257 38 H -0.034156 0.371427 -0.033570 0.003499 0.000555 0.005022 39 H 0.002714 -0.028174 0.377497 -0.041017 0.004152 0.000626 40 H 0.003005 0.000578 0.004221 -0.041987 0.378090 -0.028553 41 H -0.041069 0.004950 0.000478 0.003714 -0.036007 0.374672 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 0.001992 -0.000001 0.003955 2 F -0.000000 -0.000000 -0.000000 -0.001219 0.000344 0.000000 3 F 0.000000 0.000000 0.002379 -0.000010 -0.000010 0.000630 4 O 0.000000 0.000006 0.000001 0.006855 0.000000 0.001482 5 H -0.000000 -0.000046 -0.000018 0.000390 -0.000000 -0.000115 6 N 0.000000 -0.040072 -0.029562 0.000000 0.000000 0.000000 7 N 0.000000 -0.046906 0.003140 -0.000021 -0.000000 0.000006 8 N 0.000000 0.004954 -0.041362 0.000010 0.000000 0.000115 9 N -0.000000 -0.000000 -0.000000 0.000071 -0.000001 -0.000434 10 N 0.948149 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C 0.000000 0.403024 0.004916 -0.000001 -0.000000 0.000000 12 C 0.000000 0.005519 0.392646 -0.000000 -0.000000 -0.000002 13 C 0.000000 -0.000125 0.000764 0.000209 0.000000 -0.004464 14 C -0.000000 0.000001 -0.000008 -0.003477 -0.000007 -0.026656 15 C 0.000000 0.000000 0.000083 -0.038218 0.000158 -0.020965 16 C 0.000000 0.000000 -0.000001 0.369041 0.003262 0.002413 17 C 0.000000 -0.000000 -0.000000 -0.026138 -0.043527 0.000105 18 C -0.000000 -0.000000 0.000000 0.005192 0.364151 0.000045 19 C -0.000000 0.000000 -0.000001 0.000619 -0.025187 0.000030 20 C 0.000000 0.000000 -0.000019 0.003613 0.003370 -0.008251 21 C -0.000000 0.000000 0.000004 -0.001277 0.000107 0.383609 22 C 0.000000 0.000000 0.000000 0.001299 -0.000006 -0.019495 23 C -0.000000 -0.000000 -0.000000 -0.000080 0.000000 0.000003 24 C -0.000003 0.000000 0.000000 -0.000005 0.000000 0.000474 25 C 0.001108 -0.000000 -0.000000 0.000000 -0.000000 -0.000022 26 C 0.005039 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 27 C -0.040596 0.000000 0.000000 0.000000 0.000000 -0.000000 28 C 0.218754 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.040721 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004619 0.000000 0.000000 0.000000 -0.000000 -0.000010 31 C 4.684820 0.000000 0.000000 0.000000 -0.000000 0.000000 32 H 0.000000 0.525205 -0.000117 -0.000000 -0.000000 0.000000 33 H 0.000000 -0.000117 0.493507 0.000000 -0.000000 -0.000001 34 H 0.000000 -0.000000 0.000000 0.532167 -0.000098 -0.000128 35 H -0.000000 -0.000000 -0.000000 -0.000098 0.551911 -0.000002 36 H 0.000000 0.000000 -0.000001 -0.000128 -0.000002 0.506211 37 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000001 38 H -0.000220 -0.000000 -0.000000 0.000000 -0.000000 0.000000 39 H -0.006027 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.006204 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 0.001503 -0.000012 0.000000 0.001651 43 H -0.000000 -0.000001 -0.000018 -0.000009 -0.000000 0.000657 37 38 39 40 41 42 1 S -0.027883 0.000009 -0.000000 -0.000000 0.000136 -0.000012 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 0.010270 4 O 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.002867 5 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000064 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 0.003640 8 N -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.033168 9 N 0.004627 0.000006 0.000001 -0.000004 0.019134 -0.000003 10 N 0.000000 -0.000001 0.000540 0.000523 -0.000001 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000235 12 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.002705 13 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.376935 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000001 -0.024625 15 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.001818 16 C -0.000001 0.000000 -0.000000 0.000000 0.000000 -0.000208 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 0.000129 20 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000354 21 C -0.000070 0.000000 0.000000 -0.000000 -0.000048 0.000318 22 C 0.001834 -0.000001 -0.000000 0.000000 -0.000343 0.000230 23 C 0.358067 0.004776 0.000005 0.000001 0.000651 -0.000000 24 C -0.003352 -0.011932 -0.000178 -0.000178 -0.012401 0.000000 25 C -0.006807 -0.034156 0.002714 0.003005 -0.041069 0.000000 26 C 0.002679 0.371427 -0.028174 0.000578 0.004950 -0.000000 27 C 0.000118 -0.033570 0.377497 0.004221 0.000478 -0.000000 28 C -0.000000 0.003499 -0.041017 -0.041987 0.003714 0.000000 29 C 0.000003 0.000555 0.004152 0.378090 -0.036007 -0.000000 30 C -0.000257 0.005022 0.000626 -0.028553 0.374672 -0.000000 31 C 0.000000 -0.000220 -0.006027 -0.006204 -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 0.001503 34 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000012 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 0.001651 37 H 0.497325 0.001862 -0.000001 0.000000 -0.000011 0.000000 38 H 0.001862 0.573106 -0.004759 0.000015 -0.000138 0.000000 39 H -0.000001 -0.004759 0.556667 -0.000141 0.000014 0.000000 40 H 0.000000 0.000015 -0.000141 0.558927 -0.004756 -0.000000 41 H -0.000011 -0.000138 0.000014 -0.004756 0.560212 0.000000 42 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.519427 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.020420 43 1 S 0.000072 2 F -0.000000 3 F 0.000322 4 O -0.000035 5 H 0.000213 6 N -0.000165 7 N -0.000092 8 N -0.041319 9 N -0.000004 10 N 0.000000 11 C 0.000166 12 C 0.001444 13 C 0.380917 14 C -0.039773 15 C 0.005531 16 C -0.000082 17 C 0.000000 18 C 0.000000 19 C 0.000002 20 C 0.000101 21 C -0.004146 22 C -0.000038 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 0.000657 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.020420 43 H 0.539936 Mulliken charges: 1 1 S 0.296304 2 F -0.290101 3 F -0.282901 4 O -0.568914 5 H 0.351971 6 N -0.493295 7 N -0.325007 8 N -0.247198 9 N -0.488753 10 N -0.496533 11 C 0.224607 12 C 0.284284 13 C -0.073520 14 C 0.312829 15 C -0.104464 16 C -0.121241 17 C 0.316866 18 C -0.139792 19 C -0.141079 20 C 0.325161 21 C -0.146563 22 C 0.111772 23 C -0.350916 24 C 0.257804 25 C 0.092242 26 C -0.138367 27 C -0.096396 28 C 0.079331 29 C -0.090799 30 C -0.128394 31 C 0.231482 32 H 0.148554 33 H 0.172165 34 H 0.149238 35 H 0.145537 36 H 0.179061 37 H 0.171867 38 H 0.124501 39 H 0.138083 40 H 0.136462 41 H 0.130913 42 H 0.166460 43 H 0.176740 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.296304 2 F -0.290101 3 F -0.282901 4 O -0.216943 6 N -0.493295 7 N -0.325007 8 N -0.247198 9 N -0.488753 10 N -0.496533 11 C 0.373160 12 C 0.456448 13 C 0.269680 14 C 0.312829 15 C -0.104464 16 C 0.027997 17 C 0.316866 18 C 0.005745 19 C -0.141079 20 C 0.325161 21 C 0.032497 22 C 0.111772 23 C -0.179049 24 C 0.257804 25 C 0.092242 26 C -0.013866 27 C 0.041687 28 C 0.079331 29 C 0.045663 30 C 0.002519 31 C 0.231482 Electronic spatial extent (au): = 100035.5902 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2046 Y= -4.6042 Z= -3.0143 Tot= 6.3682 Quadrupole moment (field-independent basis, Debye-Ang): XX= -157.6223 YY= -242.5614 ZZ= -300.4393 XY= 26.3907 XZ= 31.9956 YZ= -71.3318 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 75.9187 YY= -9.0204 ZZ= -66.8983 XY= 26.3907 XZ= 31.9956 YZ= -71.3318 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -962.4858 YYY= -4756.0370 ZZZ= -6362.9015 XYY= -149.4638 XXY= -1170.7328 XXZ= -1068.2441 XZZ= -125.2333 YZZ= -2979.9717 YYZ= -2107.7526 XYZ= 302.5158 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7579.5949 YYYY= -70816.4054 ZZZZ= -118391.9121 XXXY= -6819.4017 XXXZ= -3858.6809 YYYX= -6267.4649 YYYZ= -37505.3762 ZZZX= -2287.0222 ZZZY= -59191.1871 XXYY= -10409.7981 XXZZ= -12063.2145 YYZZ= -39523.7022 XXYZ= -8034.1013 YYXZ= 1115.4323 ZZXY= -88.4615 N-N= 2.857399455979D+03 E-N=-9.820730374747D+03 KE= 1.741404031777D+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 -0.000432894 0.000919619 0.001245072 2 9 -0.002343513 -0.000966162 -0.000794905 3 9 -0.002197248 0.000588148 0.000706448 4 8 -0.000171485 -0.000483581 -0.002984904 5 1 -0.000859198 0.000822904 0.002438530 6 7 -0.000348392 -0.000738041 -0.001747677 7 7 0.000868310 0.001186991 -0.001164500 8 7 -0.000000151 0.000588795 -0.002685453 9 7 0.000033182 0.001167634 0.000090378 10 7 -0.003649540 0.005776462 0.013477951 11 6 -0.001473860 -0.003533639 -0.001014809 12 6 0.000145953 0.002178348 0.005357522 13 6 0.000941425 0.001174154 0.001456743 14 6 0.002013802 -0.001193308 0.001408593 15 6 -0.001763184 0.000967625 -0.001552743 16 6 0.000687050 0.000432387 0.000271709 17 6 0.002567104 0.001872324 0.001133782 18 6 -0.002009765 -0.002450714 0.000860735 19 6 0.000961991 0.004453654 -0.000662067 20 6 0.001908005 -0.004146415 -0.000265431 21 6 0.001364309 0.000022288 -0.000120311 22 6 0.000480271 0.000011481 -0.001938860 23 6 -0.000636029 -0.000901300 0.000989173 24 6 -0.000144641 -0.000956925 -0.000380114 25 6 -0.000072255 0.000076894 0.000114467 26 6 -0.000512415 -0.001464731 0.000115776 27 6 -0.000730979 -0.000860464 0.001050123 28 6 0.000275314 -0.000421968 -0.001015253 29 6 0.000513999 0.001985560 0.000386809 30 6 0.000072670 0.000416721 0.000066456 31 6 0.003831928 -0.005933563 -0.014065493 32 1 -0.000074731 -0.000132350 0.000186223 33 1 0.000327808 -0.000446388 0.000429983 34 1 0.000149464 0.000073259 0.000156553 35 1 -0.000003543 0.000030219 -0.000672294 36 1 0.000159975 -0.000492698 -0.000553888 37 1 0.000199276 -0.000040829 -0.000321394 38 1 0.000006839 0.000559044 0.000382585 39 1 0.000162606 -0.000261236 -0.000611596 40 1 0.000156253 -0.000215117 -0.000503295 41 1 -0.000152288 0.000284010 0.000693461 42 1 0.000193765 -0.000829678 0.000258595 43 1 -0.000445184 0.000880589 -0.000222680 ------------------------------------------------------------------- Cartesian Forces: Max 0.014065493 RMS 0.002298927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015111079 RMS 0.001233449 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=-6.81814246D-04 EMin= 5.47411969D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01670910 RMS(Int)= 0.00013323 Iteration 2 RMS(Cart)= 0.00019742 RMS(Int)= 0.00001188 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001188 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29660 -0.00002 0.00000 -0.00011 -0.00011 3.29648 R2 3.24376 -0.00067 0.00000 -0.00220 -0.00220 3.24156 R3 2.53348 0.00265 0.00000 0.00465 0.00465 2.53813 R4 2.56236 -0.00212 0.00000 -0.00393 -0.00393 2.55843 R5 1.85964 -0.00271 0.00000 -0.00535 -0.00535 1.85430 R6 2.61040 0.00002 0.00000 0.00005 0.00005 2.61045 R7 2.55500 0.00167 0.00000 0.00347 0.00347 2.55847 R8 2.48956 0.00392 0.00000 0.00652 0.00651 2.49608 R9 2.56177 0.00082 0.00000 0.00105 0.00105 2.56282 R10 2.49362 -0.00086 0.00000 -0.00140 -0.00140 2.49222 R11 2.53736 -0.00270 0.00000 -0.00499 -0.00499 2.53237 R12 2.74467 0.00070 0.00000 0.00185 0.00185 2.74653 R13 2.45291 0.00107 0.00000 0.00167 0.00167 2.45458 R14 2.60134 0.00167 0.00000 0.00350 0.00350 2.60483 R15 2.17597 0.01511 0.00000 0.01131 0.01131 2.18728 R16 2.04236 -0.00002 0.00000 -0.00006 -0.00006 2.04230 R17 2.04124 -0.00020 0.00000 -0.00056 -0.00056 2.04068 R18 2.86581 -0.00009 0.00000 -0.00028 -0.00028 2.86553 R19 2.05271 -0.00065 0.00000 -0.00185 -0.00185 2.05086 R20 2.06736 -0.00095 0.00000 -0.00276 -0.00276 2.06460 R21 2.93791 0.00165 0.00000 0.00651 0.00650 2.94441 R22 2.78352 -0.00088 0.00000 -0.00371 -0.00372 2.77980 R23 2.80795 -0.00104 0.00000 -0.00348 -0.00348 2.80447 R24 2.78903 -0.00067 0.00000 -0.00199 -0.00199 2.78704 R25 2.97505 0.00018 0.00000 0.00181 0.00183 2.97688 R26 2.53900 -0.00010 0.00000 -0.00038 -0.00039 2.53861 R27 2.04403 -0.00008 0.00000 -0.00024 -0.00024 2.04379 R28 2.74634 -0.00100 0.00000 -0.00260 -0.00260 2.74374 R29 2.53312 0.00210 0.00000 0.00395 0.00395 2.53707 R30 2.05682 -0.00017 0.00000 -0.00048 -0.00048 2.05634 R31 2.50450 0.00249 0.00000 0.00431 0.00432 2.50882 R32 2.79162 0.00007 0.00000 0.00020 0.00020 2.79182 R33 2.05114 -0.00049 0.00000 -0.00138 -0.00138 2.04976 R34 2.57961 -0.00021 0.00000 -0.00043 -0.00043 2.57918 R35 2.04084 -0.00021 0.00000 -0.00059 -0.00059 2.04025 R36 2.78597 0.00009 0.00000 0.00025 0.00025 2.78621 R37 2.64283 0.00079 0.00000 0.00173 0.00173 2.64456 R38 2.64176 0.00103 0.00000 0.00223 0.00223 2.64399 R39 2.61467 -0.00058 0.00000 -0.00120 -0.00120 2.61347 R40 2.04975 -0.00061 0.00000 -0.00172 -0.00172 2.04803 R41 2.64148 0.00080 0.00000 0.00174 0.00174 2.64322 R42 2.04907 -0.00034 0.00000 -0.00097 -0.00097 2.04810 R43 2.63994 0.00051 0.00000 0.00109 0.00109 2.64103 R44 2.71081 -0.00063 0.00000 -0.00155 -0.00155 2.70926 R45 2.61644 -0.00066 0.00000 -0.00138 -0.00138 2.61506 R46 2.04927 -0.00028 0.00000 -0.00078 -0.00078 2.04849 R47 2.04662 -0.00039 0.00000 -0.00108 -0.00108 2.04554 A1 1.55008 0.00144 0.00000 0.00513 0.00512 1.55520 A2 1.87201 -0.00010 0.00000 -0.00060 -0.00060 1.87141 A3 1.79485 0.00086 0.00000 0.00605 0.00604 1.80089 A4 1.79321 0.00171 0.00000 0.00562 0.00562 1.79883 A5 1.90474 0.00075 0.00000 0.00189 0.00188 1.90662 A6 2.09243 0.00016 0.00000 0.00120 0.00121 2.09364 A7 2.28587 -0.00091 0.00000 -0.00306 -0.00306 2.28282 A8 1.95623 -0.00031 0.00000 -0.00035 -0.00036 1.95588 A9 2.00251 -0.00210 0.00000 -0.00849 -0.00849 1.99401 A10 2.15567 0.00130 0.00000 0.00577 0.00576 2.16143 A11 2.12501 0.00081 0.00000 0.00272 0.00272 2.12773 A12 1.92942 -0.00122 0.00000 -0.00502 -0.00503 1.92439 A13 2.20869 0.00104 0.00000 0.00522 0.00522 2.21392 A14 2.14501 0.00018 0.00000 -0.00014 -0.00014 2.14487 A15 1.93584 -0.00129 0.00000 -0.00531 -0.00532 1.93052 A16 1.88597 0.00054 0.00000 0.00506 0.00506 1.89102 A17 1.89857 0.00044 0.00000 0.00061 0.00059 1.89917 A18 1.95796 0.00064 0.00000 0.00521 0.00522 1.96318 A19 1.87596 0.00012 0.00000 -0.00207 -0.00208 1.87388 A20 1.90879 -0.00044 0.00000 -0.00369 -0.00369 1.90511 A21 1.96701 0.00033 0.00000 0.00172 0.00171 1.96871 A22 2.01592 -0.00144 0.00000 -0.01130 -0.01128 2.00464 A23 1.99970 -0.00017 0.00000 0.00444 0.00445 2.00415 A24 2.13084 0.00114 0.00000 0.00656 0.00656 2.13740 A25 2.10702 -0.00003 0.00000 -0.00232 -0.00233 2.10469 A26 2.04038 -0.00019 0.00000 -0.00208 -0.00210 2.03829 A27 2.14737 0.00083 0.00000 0.00878 0.00877 2.15614 A28 1.93885 -0.00040 0.00000 -0.00163 -0.00164 1.93721 A29 2.08548 -0.00002 0.00000 -0.00401 -0.00403 2.08145 A30 2.10068 0.00046 0.00000 0.00175 0.00176 2.10244 A31 2.10407 0.00068 0.00000 0.00135 0.00135 2.10542 A32 2.08038 -0.00052 0.00000 -0.00182 -0.00182 2.07856 A33 2.09866 -0.00016 0.00000 0.00047 0.00047 2.09914 A34 2.11241 -0.00027 0.00000 -0.00043 -0.00043 2.11198 A35 2.07412 -0.00018 0.00000 -0.00001 -0.00002 2.07410 A36 2.08031 0.00046 0.00000 0.00118 0.00119 2.08150 A37 2.01144 0.00015 0.00000 0.00162 0.00158 2.01303 A38 2.06945 -0.00006 0.00000 0.00068 0.00063 2.07008 A39 2.18061 -0.00001 0.00000 0.00121 0.00115 2.18176 A40 2.16712 -0.00187 0.00000 -0.00657 -0.00654 2.16058 A41 2.05992 0.00086 0.00000 0.00418 0.00413 2.06405 A42 2.13004 -0.00186 0.00000 -0.00662 -0.00668 2.12336 A43 2.08042 0.00105 0.00000 0.00482 0.00480 2.08522 A44 2.18773 -0.00078 0.00000 -0.00012 -0.00010 2.18763 A45 2.03218 0.00017 0.00000 -0.00443 -0.00444 2.02775 A46 2.15947 -0.00157 0.00000 -0.00648 -0.00648 2.15299 A47 1.93429 0.00075 0.00000 0.00322 0.00324 1.93753 A48 1.93249 0.00059 0.00000 0.00375 0.00374 1.93623 A49 1.99077 -0.00099 0.00000 -0.00368 -0.00368 1.98708 A50 2.19675 0.00001 0.00000 -0.00009 -0.00009 2.19666 A51 2.09545 0.00099 0.00000 0.00382 0.00383 2.09928 A52 1.93653 -0.00084 0.00000 -0.00408 -0.00408 1.93245 A53 2.10270 0.00010 0.00000 0.00008 0.00008 2.10278 A54 2.24394 0.00074 0.00000 0.00401 0.00401 2.24796 A55 1.99105 0.00070 0.00000 0.00311 0.00310 1.99415 A56 2.07586 0.00051 0.00000 0.00188 0.00189 2.07775 A57 2.21627 -0.00121 0.00000 -0.00499 -0.00498 2.21129 A58 2.12376 -0.00098 0.00000 -0.00397 -0.00397 2.11979 A59 2.08711 0.00044 0.00000 0.00169 0.00169 2.08880 A60 2.07232 0.00054 0.00000 0.00228 0.00228 2.07460 A61 2.11004 -0.00036 0.00000 -0.00146 -0.00146 2.10858 A62 2.09871 0.00048 0.00000 0.00260 0.00260 2.10131 A63 2.07444 -0.00012 0.00000 -0.00115 -0.00115 2.07329 A64 2.09282 -0.00059 0.00000 -0.00245 -0.00245 2.09037 A65 2.10135 -0.00031 0.00000 -0.00255 -0.00255 2.09881 A66 2.08901 0.00090 0.00000 0.00500 0.00500 2.09401 A67 2.08855 0.00132 0.00000 0.00542 0.00542 2.09397 A68 2.09586 -0.00051 0.00000 -0.00211 -0.00211 2.09374 A69 2.09878 -0.00081 0.00000 -0.00331 -0.00331 2.09548 A70 2.09457 -0.00096 0.00000 -0.00418 -0.00418 2.09039 A71 2.08818 0.00099 0.00000 0.00526 0.00525 2.09344 A72 2.10043 -0.00003 0.00000 -0.00108 -0.00108 2.09935 A73 2.10808 0.00005 0.00000 0.00039 0.00039 2.10847 A74 2.07216 0.00065 0.00000 0.00400 0.00400 2.07616 A75 2.10294 -0.00070 0.00000 -0.00439 -0.00439 2.09856 A76 3.14071 0.00005 0.00000 0.00276 0.00276 3.14347 A77 3.14207 -0.00002 0.00000 -0.00090 -0.00090 3.14116 D1 0.01317 -0.00015 0.00000 -0.00774 -0.00775 0.00542 D2 3.13232 -0.00009 0.00000 -0.00470 -0.00471 3.12761 D3 -0.01219 0.00012 0.00000 0.00649 0.00649 -0.00570 D4 3.13437 0.00007 0.00000 0.00394 0.00395 3.13832 D5 -0.79884 -0.00019 0.00000 -0.00226 -0.00227 -0.80111 D6 1.76476 0.00029 0.00000 -0.00435 -0.00431 1.76045 D7 2.98584 -0.00036 0.00000 -0.00638 -0.00642 2.97942 D8 -0.00885 0.00002 0.00000 0.00011 0.00012 -0.00872 D9 3.13327 0.00005 0.00000 0.00242 0.00242 3.13568 D10 0.00998 -0.00011 0.00000 -0.00436 -0.00436 0.00562 D11 -3.11978 -0.00026 0.00000 -0.01008 -0.01011 -3.12989 D12 0.00248 -0.00014 0.00000 -0.00650 -0.00652 -0.00405 D13 3.12806 -0.00011 0.00000 -0.00456 -0.00459 3.12347 D14 0.00405 0.00008 0.00000 0.00398 0.00397 0.00802 D15 -3.13805 0.00005 0.00000 0.00173 0.00173 -3.13632 D16 -0.00826 0.00017 0.00000 0.00717 0.00715 -0.00111 D17 3.12201 0.00033 0.00000 0.01269 0.01267 3.13468 D18 -3.13148 0.00012 0.00000 0.00489 0.00488 -3.12660 D19 -0.00120 0.00028 0.00000 0.01041 0.01040 0.00919 D20 -0.90290 0.00037 0.00000 0.01876 0.01876 -0.88414 D21 -3.05575 0.00004 0.00000 0.01227 0.01227 -3.04348 D22 1.15683 0.00002 0.00000 0.01347 0.01348 1.17030 D23 2.21866 0.00042 0.00000 0.02124 0.02124 2.23990 D24 0.06581 0.00010 0.00000 0.01475 0.01475 0.08056 D25 -2.00479 0.00007 0.00000 0.01596 0.01596 -1.98884 D26 -0.01030 0.00014 0.00000 0.00677 0.00676 -0.00354 D27 -3.13088 0.00010 0.00000 0.00397 0.00396 -3.12693 D28 0.00055 -0.00004 0.00000 -0.00157 -0.00157 -0.00102 D29 -3.13920 -0.00005 0.00000 -0.00252 -0.00252 3.14146 D30 1.14356 -0.00030 0.00000 -0.00591 -0.00590 1.13766 D31 -1.37682 0.00017 0.00000 0.00318 0.00318 -1.37364 D32 -2.68525 -0.00017 0.00000 0.00140 0.00142 -2.68383 D33 -3.02876 -0.00008 0.00000 0.00043 0.00043 -3.02833 D34 0.73405 0.00039 0.00000 0.00952 0.00951 0.74356 D35 -0.57438 0.00005 0.00000 0.00774 0.00775 -0.56663 D36 -0.92986 -0.00017 0.00000 -0.00235 -0.00236 -0.93222 D37 2.83294 0.00030 0.00000 0.00673 0.00672 2.83966 D38 1.52451 -0.00003 0.00000 0.00496 0.00496 1.52947 D39 -0.05522 0.00045 0.00000 0.01456 0.01456 -0.04066 D40 -2.57233 0.00019 0.00000 0.00626 0.00625 -2.56609 D41 2.44923 0.00058 0.00000 0.00969 0.00969 2.45892 D42 -0.06788 0.00032 0.00000 0.00139 0.00137 -0.06651 D43 0.09698 0.00034 0.00000 0.00843 0.00844 0.10542 D44 2.65980 0.00050 0.00000 0.00785 0.00787 2.66767 D45 -2.34551 0.00001 0.00000 0.00205 0.00204 -2.34347 D46 0.21731 0.00018 0.00000 0.00147 0.00147 0.21879 D47 -2.88317 -0.00056 0.00000 -0.00739 -0.00738 -2.89055 D48 0.27179 -0.00057 0.00000 -0.00786 -0.00785 0.26395 D49 -0.29469 0.00009 0.00000 0.00363 0.00362 -0.29107 D50 2.86028 0.00008 0.00000 0.00317 0.00315 2.86343 D51 2.27417 0.00031 0.00000 -0.00198 -0.00197 2.27220 D52 -0.85405 0.00030 0.00000 -0.00244 -0.00243 -0.85649 D53 0.09797 0.00007 0.00000 -0.00703 -0.00703 0.09094 D54 3.07180 0.00027 0.00000 0.00771 0.00774 3.07954 D55 -2.45067 -0.00021 0.00000 -0.01450 -0.01453 -2.46519 D56 0.52316 -0.00001 0.00000 0.00024 0.00025 0.52341 D57 1.26934 -0.00025 0.00000 -0.00667 -0.00669 1.26265 D58 -2.04002 -0.00005 0.00000 0.00807 0.00809 -2.03193 D59 -0.19198 -0.00038 0.00000 -0.00479 -0.00478 -0.19676 D60 -2.55111 -0.00049 0.00000 -0.00761 -0.00761 -2.55872 D61 2.32350 -0.00044 0.00000 -0.01227 -0.01227 2.31124 D62 -0.03563 -0.00055 0.00000 -0.01510 -0.01510 -0.05073 D63 3.13934 -0.00024 0.00000 -0.00723 -0.00723 3.13211 D64 -0.19774 -0.00015 0.00000 -0.00284 -0.00284 -0.20057 D65 -0.01577 -0.00023 0.00000 -0.00677 -0.00678 -0.02254 D66 2.93034 -0.00015 0.00000 -0.00239 -0.00238 2.92796 D67 -2.82721 0.00009 0.00000 0.00373 0.00373 -2.82347 D68 0.52547 -0.00027 0.00000 -0.01324 -0.01325 0.51222 D69 0.50555 0.00001 0.00000 -0.00051 -0.00051 0.50504 D70 -2.42496 -0.00034 0.00000 -0.01748 -0.01750 -2.44245 D71 -0.28080 0.00016 0.00000 0.00427 0.00424 -0.27656 D72 2.63440 0.00054 0.00000 0.02241 0.02240 2.65680 D73 2.72176 0.00035 0.00000 0.01233 0.01228 2.73403 D74 -0.24506 -0.00015 0.00000 -0.00417 -0.00415 -0.24920 D75 -0.13723 0.00012 0.00000 0.00089 0.00090 -0.13633 D76 2.98069 0.00016 0.00000 0.00401 0.00402 2.98471 D77 1.19572 -0.00012 0.00000 0.00102 0.00102 1.19674 D78 -1.96954 -0.00008 0.00000 0.00414 0.00414 -1.96541 D79 -2.72765 0.00005 0.00000 0.00366 0.00366 -2.72399 D80 0.39027 0.00009 0.00000 0.00678 0.00678 0.39705 D81 0.00939 -0.00008 0.00000 -0.00431 -0.00431 0.00509 D82 -3.13421 -0.00007 0.00000 -0.00326 -0.00326 -3.13747 D83 -3.13768 -0.00003 0.00000 -0.00152 -0.00151 -3.13919 D84 0.00190 -0.00002 0.00000 -0.00047 -0.00046 0.00144 D85 -3.09607 -0.00003 0.00000 -0.00271 -0.00271 -3.09878 D86 0.04569 -0.00004 0.00000 -0.00278 -0.00279 0.04290 D87 0.04762 -0.00004 0.00000 -0.00381 -0.00380 0.04382 D88 -3.09380 -0.00004 0.00000 -0.00388 -0.00388 -3.09768 D89 -3.13964 0.00001 0.00000 0.00047 0.00047 -3.13917 D90 0.00532 -0.00001 0.00000 -0.00030 -0.00030 0.00502 D91 0.00178 0.00001 0.00000 0.00054 0.00054 0.00233 D92 -3.13644 -0.00000 0.00000 -0.00022 -0.00023 -3.13667 D93 3.14007 0.00000 0.00000 -0.00000 0.00000 3.14007 D94 -0.00081 -0.00002 0.00000 -0.00089 -0.00089 -0.00171 D95 -0.00136 -0.00000 0.00000 -0.00008 -0.00008 -0.00144 D96 3.14094 -0.00002 0.00000 -0.00097 -0.00097 3.13997 D97 -0.00109 -0.00001 0.00000 -0.00045 -0.00045 -0.00154 D98 -3.14108 -0.00001 0.00000 -0.00049 -0.00049 -3.14157 D99 3.13719 0.00001 0.00000 0.00031 0.00031 3.13750 D100 -0.00280 0.00001 0.00000 0.00027 0.00027 -0.00254 D101 -0.00006 -0.00000 0.00000 -0.00011 -0.00011 -0.00017 D102 -3.14062 -0.00000 0.00000 -0.00017 -0.00017 -3.14079 D103 3.13994 -0.00000 0.00000 -0.00007 -0.00007 3.13987 D104 -0.00062 -0.00000 0.00000 -0.00013 -0.00013 -0.00075 D105 0.00048 0.00001 0.00000 0.00057 0.00057 0.00105 D106 3.14145 0.00001 0.00000 0.00057 0.00057 -3.14116 D107 3.14103 0.00001 0.00000 0.00063 0.00063 -3.14152 D108 -0.00118 0.00001 0.00000 0.00063 0.00063 -0.00055 D109 0.00025 -0.00001 0.00000 -0.00048 -0.00048 -0.00023 D110 3.14112 0.00001 0.00000 0.00043 0.00043 3.14155 D111 -3.14072 -0.00001 0.00000 -0.00048 -0.00048 -3.14120 D112 0.00015 0.00001 0.00000 0.00043 0.00043 0.00057 Item Value Threshold Converged? Maximum Force 0.015111 0.000002 NO RMS Force 0.001233 0.000001 NO Maximum Displacement 0.116319 0.000006 NO RMS Displacement 0.016730 0.000004 NO Predicted change in Energy=-3.434540D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.652004 5.317704 7.276564 2 9 0 -1.147181 7.896550 3.750531 3 9 0 3.794526 9.735589 3.870270 4 8 0 3.126216 5.697344 4.869163 5 1 0 3.393870 5.436198 3.961960 6 7 0 5.384699 7.344189 0.992780 7 7 0 4.553256 5.965347 2.556888 8 7 0 5.025269 7.099134 3.132189 9 7 0 1.998355 7.562122 8.462003 10 7 0 -0.378868 9.335654 15.471994 11 6 0 4.786039 6.162838 1.273877 12 6 0 5.515026 7.906121 2.181030 13 6 0 4.927499 7.277739 4.571254 14 6 0 3.512590 7.011587 5.047264 15 6 0 2.367856 8.057384 4.893606 16 6 0 1.028601 7.533899 4.526460 17 6 0 0.064095 8.363533 4.095079 18 6 0 0.250610 9.797484 4.225765 19 6 0 1.525629 10.216541 4.191329 20 6 0 2.571120 9.414458 4.353065 21 6 0 3.004113 7.644077 6.274156 22 6 0 2.250822 6.954825 7.341909 23 6 0 1.028341 5.511015 8.862794 24 6 0 1.304546 6.758941 9.341530 25 6 0 0.937016 7.296458 10.664350 26 6 0 0.277543 6.509169 11.614983 27 6 0 -0.063511 7.027862 12.850822 28 6 0 0.254480 8.354677 13.158874 29 6 0 0.914775 9.150769 12.218948 30 6 0 1.250378 8.621812 10.985028 31 6 0 -0.096241 8.896334 14.439122 32 1 0 4.517160 5.431213 0.525261 33 1 0 5.942307 8.874248 2.396206 34 1 0 0.833814 6.474364 4.622086 35 1 0 -0.599537 10.408587 4.522267 36 1 0 3.605415 8.449480 6.681956 37 1 0 0.501886 4.702057 9.346619 38 1 0 0.026959 5.478081 11.394479 39 1 0 -0.574137 6.409981 13.580289 40 1 0 1.161334 10.178865 12.458354 41 1 0 1.761818 9.231624 10.251364 42 1 0 5.265744 8.279753 4.814899 43 1 0 5.578761 6.550390 5.061630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188332 0.000000 3 F 5.975864 5.274171 0.000000 4 O 2.848334 4.934548 4.213295 0.000000 5 H 3.746296 5.169060 4.318993 0.981251 0.000000 6 N 7.584563 7.111663 4.065390 4.779037 4.052143 7 N 5.577818 6.135903 4.063911 2.730364 1.896946 8 N 5.632784 6.254387 3.001731 2.930614 2.472921 9 N 2.561765 5.674876 5.388340 4.202138 5.168888 10 N 9.350585 11.834442 12.336011 11.744911 12.724787 11 C 6.824125 6.659029 4.526467 3.987202 3.113187 12 C 6.898356 6.844591 3.026649 4.220329 3.711003 13 C 4.678601 6.161027 2.795717 2.414751 2.472758 14 C 3.361666 4.917127 2.980770 1.381390 1.916724 15 C 3.700916 3.699726 2.428781 2.479011 2.965010 16 C 3.586534 2.338292 3.595604 2.808980 3.211465 17 C 4.681920 1.343122 3.981105 4.133322 4.435585 18 C 5.598188 2.406910 3.562239 5.049180 5.382424 19 C 5.790790 3.566591 2.341428 4.841949 5.137569 20 C 5.116152 4.061140 1.353860 3.793603 4.081229 21 C 2.871416 4.864737 3.282963 2.403889 3.220698 22 C 1.744425 5.033017 4.708285 2.908959 3.877737 23 C 1.715357 6.046397 7.100994 4.514963 5.442380 24 C 2.542042 6.210023 6.707840 4.944445 5.920701 25 C 3.987953 7.246026 7.763649 6.397965 7.376905 26 C 4.704318 8.111983 9.097227 7.367502 8.332558 27 C 6.077826 9.205664 10.142314 8.697787 9.669474 28 C 6.765933 9.523206 10.035786 9.166656 10.146749 29 C 6.297861 8.805613 8.850729 8.416410 9.387321 30 C 4.983085 7.655863 7.637603 7.033853 8.004135 31 C 8.195437 10.786567 11.293496 10.592539 11.572568 32 H 7.334992 6.968861 5.498995 4.568921 3.615620 33 H 7.407672 7.283607 2.743672 4.913106 4.557007 34 H 3.008912 2.589704 4.468404 2.433087 2.840324 35 H 6.210691 2.684365 4.492863 6.016426 6.402023 36 H 3.738635 5.611252 3.097647 3.330181 4.064849 37 H 2.446818 6.651346 8.134391 5.284440 6.156060 38 H 4.429866 8.102934 9.430518 7.227255 8.159668 39 H 6.773900 9.958033 11.154791 9.491269 10.450148 40 H 7.121979 9.293244 8.993630 9.029984 9.983277 41 H 4.917343 7.246070 6.715969 6.581854 7.524989 42 H 5.281349 6.511938 2.275141 3.354007 3.509590 43 H 4.673850 6.983511 3.840355 2.603788 2.687833 6 7 8 9 10 6 N 0.000000 7 N 2.244757 0.000000 8 N 2.183188 1.356186 0.000000 9 N 8.203908 6.629299 6.146827 0.000000 10 N 15.710897 14.229715 13.655677 7.611608 0.000000 11 C 1.353883 1.318828 2.094565 7.835709 15.437926 12 C 1.320867 2.198381 1.340073 7.206659 14.609288 13 C 3.608174 2.433126 1.453399 4.878390 12.297101 14 C 4.478198 2.894750 2.442002 3.775770 11.367486 15 C 4.982613 3.822675 3.329065 3.621502 11.003671 16 C 5.612350 4.331600 4.255157 4.053360 11.181772 17 C 6.242767 5.316944 5.209521 4.842897 11.426962 18 C 6.544441 5.998599 5.592349 5.098742 11.273296 19 C 5.776983 5.469056 4.804943 5.050551 11.474166 20 C 4.847035 4.364800 3.588051 4.543411 11.503880 21 C 5.800867 4.363034 3.775446 2.409344 9.945161 22 C 7.091137 5.401546 5.043820 1.298907 8.870282 23 C 9.180169 7.238501 7.165012 2.304041 7.764639 24 C 9.310843 7.564079 7.246753 1.378419 6.859732 25 C 10.645348 8.976636 8.572409 2.459136 5.385472 26 C 11.815731 10.031279 9.738930 3.743152 4.826637 27 C 13.053589 11.331750 10.970532 4.878365 3.506551 28 C 13.242132 11.687193 11.174580 5.072459 2.591133 29 C 12.217643 10.804669 10.182071 4.220495 3.505710 30 C 10.888983 9.433947 8.845080 2.836911 4.826684 31 C 14.603218 13.091830 12.542190 6.472511 1.157456 32 H 2.151900 2.100978 3.136273 8.595175 16.205573 33 H 2.149793 3.227536 2.129240 7.353253 14.530878 34 H 5.885491 4.284669 4.492040 4.157444 11.286190 35 H 7.593345 7.082116 6.672573 5.511164 11.004382 36 H 6.062528 4.907699 4.054660 2.557071 9.691470 37 H 10.030420 8.006868 8.051466 3.346929 7.730859 38 H 11.848337 9.941218 9.791647 4.102322 5.627761 39 H 13.958003 12.165658 11.873967 5.843115 3.489447 40 H 12.543188 11.282637 10.554245 4.849615 3.487873 41 H 10.119736 8.812812 8.116667 2.458658 5.643433 42 H 3.936753 3.311001 2.069590 4.948959 12.105795 43 H 4.150098 2.769056 2.080917 5.040382 12.313680 11 12 13 14 15 11 C 0.000000 12 C 2.096041 0.000000 13 C 3.483635 2.540320 0.000000 14 C 4.071915 3.609050 1.516374 0.000000 15 C 4.747562 4.157599 2.695093 1.558113 0.000000 16 C 5.155331 5.076180 3.907561 2.591187 1.484061 17 C 5.924440 5.795296 5.005836 3.824465 2.457375 18 C 6.518773 5.955860 5.323699 4.367676 2.820761 19 C 5.964419 5.029377 4.511498 3.866829 2.421673 20 C 4.996027 3.957196 3.188369 2.672464 1.474839 21 C 5.511091 4.809058 2.594898 1.471006 1.575298 22 C 6.623864 6.180184 3.865929 2.619290 2.687661 23 C 8.493340 8.397194 6.061524 4.793901 4.902321 24 C 8.806995 8.385519 6.012527 4.835288 4.754010 25 C 10.211810 9.659016 7.283552 6.185984 5.993980 26 C 11.286494 10.880358 8.475076 7.338453 7.207169 27 C 12.581416 12.072111 9.670773 8.583954 8.383838 28 C 12.907065 12.181445 9.835859 8.844060 8.536357 29 C 11.987869 11.111763 8.837275 7.921982 7.547687 30 C 10.623272 9.808661 7.514270 6.554958 6.218743 31 C 14.304976 13.517680 11.190739 10.236353 9.894063 32 H 1.080739 3.140459 4.466330 4.894411 5.531611 33 H 3.154096 1.079879 2.882622 4.049832 4.436324 34 H 5.189184 5.470140 4.172080 2.765000 2.221027 35 H 7.588336 7.009395 6.352381 5.359554 3.804139 36 H 5.989150 4.919369 2.752444 2.179076 2.209861 37 H 9.255106 9.313606 7.001735 5.734345 5.879573 38 H 11.204656 10.995541 8.591302 7.401919 7.375226 39 H 13.425362 13.009976 10.591682 9.480284 9.318140 40 H 12.424149 11.390495 9.209065 8.395493 7.948697 41 H 9.957843 8.998546 6.789908 5.922536 5.518305 42 H 4.153346 2.671892 1.085267 2.176187 2.907473 43 H 3.889174 3.184325 1.092541 2.117067 3.550939 16 17 18 19 20 16 C 0.000000 17 C 1.343374 0.000000 18 C 2.412365 1.451924 0.000000 19 C 2.748802 2.361987 1.342560 0.000000 20 C 2.438428 2.730600 2.355352 1.327610 0.000000 21 C 2.639930 3.729571 4.051524 3.625142 2.648079 22 C 3.123444 4.160305 4.668180 4.592477 3.884015 23 C 4.784962 5.638949 6.362446 6.649200 6.160739 24 C 4.884835 5.624828 6.042729 6.207128 5.791439 25 C 6.143164 6.712374 6.941301 7.125542 6.854819 26 C 7.201481 7.748109 8.087910 8.391243 8.150869 27 C 8.410932 8.857953 9.064275 9.363752 9.211351 28 C 8.705832 9.065799 9.048875 9.246579 9.166910 29 C 7.861400 8.206135 8.046759 8.121064 8.042707 30 C 6.553308 6.996098 6.933208 6.983787 6.808494 31 C 10.068881 10.358997 10.258900 10.459000 10.445660 32 H 5.709722 6.416533 7.138733 6.729686 5.857081 33 H 5.520781 6.140063 6.049386 4.952904 3.935229 34 H 1.081528 2.106933 3.397105 3.829889 3.425603 35 H 3.303737 2.192063 1.088168 2.159336 3.327160 36 H 3.482014 4.386373 4.370892 3.694757 2.724827 37 H 5.615220 6.416911 7.228392 7.618044 7.171055 38 H 7.238741 7.849106 8.372439 8.751251 8.458685 39 H 9.263034 9.705304 9.983111 10.346569 10.201039 40 H 8.362321 8.628078 8.291585 8.275133 8.262417 41 H 6.016179 6.444820 6.237932 6.144093 5.956369 42 H 4.311946 5.251887 5.272775 4.257752 2.960041 43 H 4.685899 5.885002 6.295354 5.534073 4.213176 21 22 23 24 25 21 C 0.000000 22 C 1.477366 0.000000 23 C 3.892901 2.427373 0.000000 24 C 3.616736 2.220877 1.364844 0.000000 25 C 4.864929 3.589069 2.538061 1.474400 0.000000 26 C 6.103002 4.727748 3.022342 2.507132 1.399440 27 C 7.283032 5.975750 4.404240 3.776112 2.419474 28 C 7.447467 6.307301 5.209758 4.268621 2.794339 29 C 6.478889 5.512958 4.952219 3.761954 2.419863 30 C 5.120924 4.129413 3.772298 2.484815 1.399140 31 C 8.823095 7.723250 6.619706 5.702288 4.228017 32 H 6.343176 7.343322 9.038401 9.476833 10.913190 33 H 5.018447 6.463067 8.790630 8.615154 9.793088 34 H 2.967787 3.104221 4.353101 4.751392 6.098807 35 H 4.868051 5.291824 6.743618 6.338039 7.054894 36 H 1.084684 2.122370 4.475706 3.901955 4.930444 37 H 4.935245 3.486058 1.079654 2.207954 2.942222 38 H 6.306559 4.852800 2.722734 2.736317 2.160507 39 H 8.228393 6.869835 5.062690 4.649549 3.401783 40 H 6.932913 6.144870 5.893604 4.629360 3.402505 41 H 4.458900 3.726643 4.038446 2.674146 2.143764 42 H 2.765591 4.151021 6.481277 6.204382 7.343081 43 H 3.048801 4.054432 6.019591 6.052269 7.313883 26 27 28 29 30 26 C 0.000000 27 C 1.382988 0.000000 28 C 2.406248 1.398732 0.000000 29 C 2.783683 2.421372 1.397574 0.000000 30 C 2.409670 2.783552 2.405988 1.383829 0.000000 31 C 3.716723 2.452541 1.433678 2.452766 3.717460 32 H 11.921338 13.245803 13.650102 12.788847 11.413086 33 H 11.075604 12.197458 12.184267 11.038062 9.790087 34 H 7.015074 8.296001 8.760591 8.054937 6.728454 35 H 8.141336 9.004524 8.918457 7.944442 6.955720 36 H 6.258937 7.316892 7.293025 6.195937 4.908394 37 H 2.908859 4.243640 5.285465 5.311478 4.313827 38 H 1.083770 2.128601 3.382257 3.867377 3.398154 39 H 2.144208 1.083808 2.155468 3.403238 3.867355 40 H 3.867691 3.403395 2.154246 1.084015 2.145468 41 H 3.387372 3.865950 3.390386 2.143690 1.082453 42 H 8.617323 9.723386 9.733463 8.631892 7.369577 43 H 8.429178 9.629886 9.857423 8.929834 7.623145 31 32 33 34 35 31 C 0.000000 32 H 15.062738 0.000000 33 H 13.472059 4.169649 0.000000 34 H 10.154070 5.607065 6.067181 0.000000 35 H 10.044114 8.181131 7.047699 4.188385 0.000000 36 H 8.606716 6.917089 4.899913 3.978180 5.117028 37 H 6.624448 9.719591 9.762868 5.056921 7.553277 38 H 4.579245 11.760273 11.291334 6.892670 8.481138 39 H 2.673561 14.046817 13.176509 9.068400 9.901377 40 H 2.673916 13.274053 11.216352 8.673966 8.132338 41 H 4.593704 10.799636 8.905488 6.336596 6.307440 42 H 11.034343 5.203418 2.580937 4.789427 6.246527 43 H 11.209213 4.791472 3.554851 4.765868 7.303969 36 37 38 39 40 36 H 0.000000 37 H 5.547567 0.000000 38 H 6.621362 2.240871 0.000000 39 H 8.319568 4.690288 2.451024 0.000000 40 H 6.506233 6.333498 4.951365 4.298266 0.000000 41 H 4.092832 4.787794 4.290168 4.949758 2.475611 42 H 2.504277 7.485368 8.864825 10.697305 8.881172 43 H 3.182153 6.895804 8.489837 10.509302 9.348316 41 42 43 41 H 0.000000 42 H 6.537485 0.000000 43 H 6.977923 1.774697 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): 0.3174965 0.0636580 0.0615174 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 2857.4099208142 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.017470 -0.008414 0.006592 Rot= 1.000000 0.000192 -0.000107 -0.000798 Ang= 0.09 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=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= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 614. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1208 253. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1788. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 2492 2417. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11922871 A.U. after 12 cycles NFock= 12 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 0.000476911 -0.000462803 -0.000034192 2 9 -0.000757064 -0.000444174 -0.000002602 3 9 -0.000289411 -0.001147317 0.000396392 4 8 0.000018744 0.000222120 0.001016197 5 1 0.000030842 0.000080051 -0.000283278 6 7 0.000550219 0.000398921 -0.001722059 7 7 -0.000570889 0.000156800 0.000749626 8 7 0.000277883 -0.000868451 -0.001407070 9 7 -0.000018641 0.000081031 0.000639690 10 7 -0.000058352 -0.000000712 0.000203393 11 6 0.000886775 0.001472867 0.001287773 12 6 -0.001122376 -0.000868757 0.000439889 13 6 -0.000733549 -0.000012711 -0.000159626 14 6 0.000277438 -0.001292462 0.000419019 15 6 -0.000465941 0.002443223 -0.001201869 16 6 0.000187736 -0.000602747 0.000058964 17 6 0.000915181 0.001367907 0.000434053 18 6 -0.000803435 -0.002161158 -0.000359921 19 6 0.000236062 0.003523076 -0.000143802 20 6 0.001060673 -0.002503665 0.000537304 21 6 0.000217131 -0.000904576 0.000425824 22 6 -0.000757976 -0.000285224 -0.000106269 23 6 -0.000092208 0.000326214 -0.000332726 24 6 0.000319163 0.000362062 -0.000134536 25 6 0.000116985 0.000333420 0.000010334 26 6 0.000045713 -0.000054180 -0.000247379 27 6 -0.000055492 0.000229219 0.000343789 28 6 -0.000054092 -0.000258151 -0.000004178 29 6 -0.000087728 0.000276770 0.000387773 30 6 -0.000037758 -0.000612618 -0.000296922 31 6 0.000084255 0.000090558 -0.000268437 32 1 0.000040025 0.000146457 0.000108078 33 1 0.000084403 -0.000029029 -0.000113531 34 1 -0.000005335 0.000105852 -0.000094591 35 1 0.000018575 0.000060561 -0.000122221 36 1 0.000044066 0.000090563 -0.000216941 37 1 0.000046837 -0.000020984 -0.000218937 38 1 -0.000002253 0.000075655 0.000033180 39 1 0.000028266 0.000040469 -0.000032452 40 1 -0.000016687 -0.000097384 -0.000021777 41 1 0.000017770 0.000040941 -0.000014740 42 1 -0.000188955 0.000523183 -0.000185149 43 1 0.000136487 0.000179183 0.000233927 ------------------------------------------------------------------- Cartesian Forces: Max 0.003523076 RMS 0.000690433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002152770 RMS 0.000483942 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= -2.77D-04 DEPred=-3.43D-04 R= 8.06D-01 TightC=F SS= 1.41D+00 RLast= 8.58D-02 DXNew= 5.0454D-01 2.5745D-01 Trust test= 8.06D-01 RLast= 8.58D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00543 0.00985 0.01063 0.01105 0.01216 Eigenvalues --- 0.01434 0.01581 0.01632 0.01633 0.01641 Eigenvalues --- 0.01719 0.01789 0.01803 0.01901 0.01936 Eigenvalues --- 0.02032 0.02115 0.02123 0.02123 0.02173 Eigenvalues --- 0.02178 0.02184 0.02208 0.02209 0.02229 Eigenvalues --- 0.02235 0.02240 0.02289 0.02397 0.02496 Eigenvalues --- 0.02516 0.02525 0.02546 0.02575 0.02595 Eigenvalues --- 0.02741 0.02842 0.04533 0.04562 0.05088 Eigenvalues --- 0.05634 0.09116 0.09209 0.11222 0.12632 Eigenvalues --- 0.14675 0.15743 0.15906 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16056 0.17662 0.19664 0.20476 0.21537 Eigenvalues --- 0.22026 0.22123 0.22743 0.22960 0.23305 Eigenvalues --- 0.23452 0.23829 0.23963 0.24207 0.24464 Eigenvalues --- 0.24587 0.24912 0.24971 0.24997 0.24999 Eigenvalues --- 0.25000 0.25000 0.30304 0.30381 0.30648 Eigenvalues --- 0.30864 0.32447 0.33270 0.34142 0.34704 Eigenvalues --- 0.34893 0.34997 0.35229 0.35314 0.35396 Eigenvalues --- 0.35458 0.35472 0.35581 0.35730 0.35810 Eigenvalues --- 0.35945 0.35975 0.35998 0.36423 0.37860 Eigenvalues --- 0.40356 0.42112 0.42737 0.45963 0.46123 Eigenvalues --- 0.47023 0.47086 0.48025 0.48518 0.48878 Eigenvalues --- 0.49907 0.50222 0.51707 0.51952 0.53609 Eigenvalues --- 0.55138 0.55248 0.56698 0.58663 0.60385 Eigenvalues --- 0.62222 0.64810 1.29454 RFO step: Lambda=-2.28382244D-04 EMin= 5.43007955D-03 Quartic linear search produced a step of -0.15679. Iteration 1 RMS(Cart)= 0.02310972 RMS(Int)= 0.00010357 Iteration 2 RMS(Cart)= 0.00025668 RMS(Int)= 0.00000502 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000502 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29648 -0.00012 0.00002 -0.00033 -0.00031 3.29617 R2 3.24156 -0.00010 0.00035 -0.00135 -0.00100 3.24055 R3 2.53813 0.00084 -0.00073 0.00353 0.00280 2.54093 R4 2.55843 -0.00068 0.00062 -0.00299 -0.00238 2.55605 R5 1.85430 0.00025 0.00084 -0.00222 -0.00138 1.85292 R6 2.61045 -0.00040 -0.00001 -0.00066 -0.00067 2.60978 R7 2.55847 -0.00029 -0.00054 0.00130 0.00076 2.55923 R8 2.49608 -0.00020 -0.00102 0.00295 0.00193 2.49801 R9 2.56282 -0.00138 -0.00016 -0.00168 -0.00185 2.56097 R10 2.49222 0.00030 0.00022 -0.00028 -0.00006 2.49217 R11 2.53237 -0.00007 0.00078 -0.00259 -0.00181 2.53056 R12 2.74653 0.00061 -0.00029 0.00227 0.00198 2.74851 R13 2.45458 0.00031 -0.00026 0.00123 0.00097 2.45555 R14 2.60483 -0.00059 -0.00055 0.00071 0.00016 2.60500 R15 2.18728 0.00020 -0.00177 0.00569 0.00392 2.19119 R16 2.04230 -0.00018 0.00001 -0.00046 -0.00045 2.04185 R17 2.04068 -0.00001 0.00009 -0.00031 -0.00022 2.04045 R18 2.86553 -0.00016 0.00004 -0.00058 -0.00054 2.86499 R19 2.05086 0.00038 0.00029 0.00001 0.00030 2.05115 R20 2.06460 0.00007 0.00043 -0.00120 -0.00076 2.06384 R21 2.94441 -0.00057 -0.00102 0.00263 0.00161 2.94602 R22 2.77980 -0.00011 0.00058 -0.00249 -0.00190 2.77790 R23 2.80447 -0.00047 0.00055 -0.00325 -0.00270 2.80176 R24 2.78704 -0.00187 0.00031 -0.00568 -0.00536 2.78168 R25 2.97688 0.00078 -0.00029 0.00275 0.00245 2.97933 R26 2.53861 -0.00000 0.00006 -0.00024 -0.00018 2.53843 R27 2.04379 -0.00011 0.00004 -0.00037 -0.00034 2.04345 R28 2.74374 -0.00048 0.00041 -0.00208 -0.00167 2.74206 R29 2.53707 0.00145 -0.00062 0.00427 0.00365 2.54073 R30 2.05634 -0.00001 0.00008 -0.00027 -0.00019 2.05615 R31 2.50882 0.00178 -0.00068 0.00462 0.00395 2.51277 R32 2.79182 -0.00008 -0.00003 -0.00009 -0.00012 2.79170 R33 2.04976 0.00001 0.00022 -0.00066 -0.00044 2.04932 R34 2.57918 0.00025 0.00007 0.00017 0.00024 2.57942 R35 2.04025 -0.00011 0.00009 -0.00054 -0.00044 2.03981 R36 2.78621 0.00011 -0.00004 0.00039 0.00035 2.78656 R37 2.64456 0.00003 -0.00027 0.00090 0.00063 2.64519 R38 2.64399 -0.00036 -0.00035 0.00043 0.00008 2.64407 R39 2.61347 0.00032 0.00019 -0.00003 0.00016 2.61362 R40 2.04803 -0.00008 0.00027 -0.00103 -0.00076 2.04727 R41 2.64322 -0.00021 -0.00027 0.00048 0.00021 2.64343 R42 2.04810 -0.00006 0.00015 -0.00062 -0.00046 2.04764 R43 2.64103 -0.00008 -0.00017 0.00040 0.00023 2.64126 R44 2.70926 -0.00003 0.00024 -0.00083 -0.00058 2.70867 R45 2.61506 0.00037 0.00022 -0.00004 0.00018 2.61524 R46 2.04849 -0.00010 0.00012 -0.00062 -0.00050 2.04799 R47 2.04554 0.00004 0.00017 -0.00044 -0.00027 2.04527 A1 1.55520 -0.00047 -0.00080 0.00094 0.00013 1.55533 A2 1.87141 -0.00024 0.00009 -0.00155 -0.00145 1.86996 A3 1.80089 -0.00164 -0.00095 -0.00263 -0.00357 1.79731 A4 1.79883 -0.00091 -0.00088 -0.00066 -0.00155 1.79728 A5 1.90662 0.00024 -0.00030 0.00142 0.00112 1.90775 A6 2.09364 0.00064 -0.00019 0.00288 0.00269 2.09633 A7 2.28282 -0.00088 0.00048 -0.00435 -0.00387 2.27894 A8 1.95588 -0.00024 0.00006 -0.00102 -0.00097 1.95490 A9 1.99401 0.00145 0.00133 0.00129 0.00261 1.99663 A10 2.16143 -0.00075 -0.00090 -0.00003 -0.00093 2.16050 A11 2.12773 -0.00070 -0.00043 -0.00125 -0.00168 2.12605 A12 1.92439 0.00086 0.00079 0.00060 0.00138 1.92577 A13 2.21392 -0.00055 -0.00082 0.00039 -0.00044 2.21347 A14 2.14487 -0.00030 0.00002 -0.00094 -0.00093 2.14394 A15 1.93052 0.00113 0.00083 0.00181 0.00263 1.93315 A16 1.89102 -0.00070 -0.00079 -0.00410 -0.00489 1.88613 A17 1.89917 0.00006 -0.00009 0.00531 0.00520 1.90437 A18 1.96318 -0.00051 -0.00082 -0.00266 -0.00348 1.95971 A19 1.87388 -0.00014 0.00033 0.00177 0.00208 1.87596 A20 1.90511 0.00019 0.00058 -0.00180 -0.00121 1.90389 A21 1.96871 0.00103 -0.00027 0.00609 0.00581 1.97452 A22 2.00464 0.00066 0.00177 -0.00067 0.00110 2.00574 A23 2.00415 -0.00037 -0.00070 0.00043 -0.00028 2.00387 A24 2.13740 -0.00177 -0.00103 -0.00859 -0.00961 2.12779 A25 2.10469 -0.00045 0.00036 -0.00121 -0.00085 2.10384 A26 2.03829 0.00052 0.00033 0.00262 0.00294 2.04123 A27 2.15614 -0.00106 -0.00138 -0.00612 -0.00748 2.14866 A28 1.93721 0.00049 0.00026 0.00147 0.00171 1.93893 A29 2.08145 -0.00005 0.00063 -0.00085 -0.00023 2.08122 A30 2.10244 -0.00019 -0.00028 0.00302 0.00274 2.10518 A31 2.10542 -0.00046 -0.00021 -0.00185 -0.00206 2.10336 A32 2.07856 0.00028 0.00029 0.00062 0.00091 2.07947 A33 2.09914 0.00018 -0.00007 0.00123 0.00116 2.10029 A34 2.11198 -0.00046 0.00007 -0.00178 -0.00171 2.11027 A35 2.07410 -0.00001 0.00000 -0.00005 -0.00005 2.07405 A36 2.08150 0.00048 -0.00019 0.00234 0.00215 2.08365 A37 2.01303 0.00063 -0.00025 0.00420 0.00395 2.01698 A38 2.07008 -0.00025 -0.00010 -0.00110 -0.00120 2.06888 A39 2.18176 -0.00037 -0.00018 -0.00141 -0.00159 2.18017 A40 2.16058 -0.00215 0.00103 -0.00957 -0.00854 2.15204 A41 2.06405 -0.00191 -0.00065 -0.00471 -0.00535 2.05870 A42 2.12336 0.00074 0.00105 -0.00116 -0.00011 2.12325 A43 2.08522 0.00117 -0.00075 0.00607 0.00533 2.09054 A44 2.18763 0.00071 0.00002 0.00003 0.00005 2.18768 A45 2.02775 -0.00075 0.00070 -0.00206 -0.00137 2.02638 A46 2.15299 0.00100 0.00102 -0.00215 -0.00113 2.15186 A47 1.93753 -0.00099 -0.00051 -0.00135 -0.00186 1.93567 A48 1.93623 0.00012 -0.00059 0.00288 0.00229 1.93852 A49 1.98708 0.00045 0.00058 -0.00027 0.00030 1.98738 A50 2.19666 -0.00026 0.00001 -0.00099 -0.00097 2.19569 A51 2.09928 -0.00019 -0.00060 0.00117 0.00057 2.09984 A52 1.93245 0.00040 0.00064 -0.00063 -0.00001 1.93244 A53 2.10278 -0.00040 -0.00001 -0.00170 -0.00172 2.10106 A54 2.24796 -0.00000 -0.00063 0.00233 0.00170 2.24965 A55 1.99415 -0.00014 -0.00049 0.00092 0.00043 1.99458 A56 2.07775 -0.00007 -0.00030 0.00077 0.00047 2.07822 A57 2.21129 0.00021 0.00078 -0.00169 -0.00090 2.21039 A58 2.11979 0.00015 0.00062 -0.00142 -0.00080 2.11900 A59 2.08880 -0.00004 -0.00026 0.00070 0.00043 2.08923 A60 2.07460 -0.00011 -0.00036 0.00072 0.00036 2.07496 A61 2.10858 0.00006 0.00023 -0.00049 -0.00026 2.10832 A62 2.10131 -0.00001 -0.00041 0.00129 0.00089 2.10220 A63 2.07329 -0.00006 0.00018 -0.00081 -0.00063 2.07267 A64 2.09037 -0.00001 0.00038 -0.00122 -0.00084 2.08953 A65 2.09881 0.00001 0.00040 -0.00119 -0.00079 2.09801 A66 2.09401 -0.00001 -0.00078 0.00241 0.00163 2.09564 A67 2.09397 -0.00003 -0.00085 0.00257 0.00172 2.09568 A68 2.09374 0.00008 0.00033 -0.00079 -0.00046 2.09329 A69 2.09548 -0.00004 0.00052 -0.00178 -0.00126 2.09422 A70 2.09039 -0.00002 0.00066 -0.00213 -0.00147 2.08892 A71 2.09344 0.00001 -0.00082 0.00263 0.00181 2.09524 A72 2.09935 0.00001 0.00017 -0.00050 -0.00033 2.09902 A73 2.10847 0.00010 -0.00006 0.00055 0.00049 2.10895 A74 2.07616 -0.00003 -0.00063 0.00191 0.00128 2.07744 A75 2.09856 -0.00007 0.00069 -0.00246 -0.00177 2.09679 A76 3.14347 -0.00017 -0.00043 -0.00729 -0.00773 3.13574 A77 3.14116 0.00004 0.00014 0.00170 0.00184 3.14300 D1 0.00542 0.00025 0.00121 0.00797 0.00919 0.01461 D2 3.12761 0.00013 0.00074 0.00261 0.00336 3.13096 D3 -0.00570 -0.00023 -0.00102 -0.00751 -0.00852 -0.01422 D4 3.13832 -0.00008 -0.00062 -0.00246 -0.00309 3.13523 D5 -0.80111 0.00023 0.00036 0.00026 0.00063 -0.80048 D6 1.76045 -0.00052 0.00068 -0.00747 -0.00680 1.75365 D7 2.97942 0.00012 0.00101 -0.00638 -0.00538 2.97404 D8 -0.00872 0.00003 -0.00002 0.00130 0.00129 -0.00744 D9 3.13568 -0.00008 -0.00038 -0.00204 -0.00242 3.13326 D10 0.00562 0.00012 0.00068 0.00244 0.00312 0.00874 D11 -3.12989 -0.00009 0.00158 -0.00771 -0.00613 -3.13601 D12 -0.00405 0.00023 0.00102 0.00563 0.00665 0.00260 D13 3.12347 0.00014 0.00072 0.00249 0.00319 3.12667 D14 0.00802 -0.00016 -0.00062 -0.00431 -0.00493 0.00309 D15 -3.13632 -0.00005 -0.00027 -0.00103 -0.00130 -3.13763 D16 -0.00111 -0.00023 -0.00112 -0.00526 -0.00639 -0.00750 D17 3.13468 -0.00003 -0.00199 0.00441 0.00242 3.13710 D18 -3.12660 -0.00014 -0.00076 -0.00176 -0.00253 -3.12913 D19 0.00919 0.00006 -0.00163 0.00791 0.00628 0.01547 D20 -0.88414 -0.00024 -0.00294 0.00654 0.00359 -0.88055 D21 -3.04348 0.00014 -0.00192 0.01145 0.00952 -3.03396 D22 1.17030 0.00028 -0.00211 0.01294 0.01084 1.18115 D23 2.23990 -0.00034 -0.00333 0.00270 -0.00064 2.23926 D24 0.08056 0.00004 -0.00231 0.00761 0.00529 0.08585 D25 -1.98884 0.00018 -0.00250 0.00910 0.00661 -1.98223 D26 -0.00354 -0.00021 -0.00106 -0.00608 -0.00714 -0.01068 D27 -3.12693 -0.00009 -0.00062 -0.00103 -0.00164 -3.12857 D28 -0.00102 0.00003 0.00025 0.00009 0.00034 -0.00068 D29 3.14146 0.00006 0.00040 0.00210 0.00249 -3.13923 D30 1.13766 0.00046 0.00093 0.01660 0.01752 1.15518 D31 -1.37364 0.00025 -0.00050 0.02145 0.02095 -1.35269 D32 -2.68383 0.00066 -0.00022 0.02457 0.02435 -2.65948 D33 -3.02833 0.00001 -0.00007 0.01078 0.01071 -3.01762 D34 0.74356 -0.00020 -0.00149 0.01563 0.01414 0.75770 D35 -0.56663 0.00021 -0.00121 0.01875 0.01754 -0.54909 D36 -0.93222 -0.00016 0.00037 0.00812 0.00848 -0.92374 D37 2.83966 -0.00037 -0.00105 0.01297 0.01192 2.85158 D38 1.52947 0.00004 -0.00078 0.01609 0.01532 1.54479 D39 -0.04066 -0.00017 -0.00228 0.00417 0.00188 -0.03877 D40 -2.56609 -0.00030 -0.00098 0.00719 0.00620 -2.55989 D41 2.45892 0.00014 -0.00152 0.00134 -0.00017 2.45875 D42 -0.06651 0.00002 -0.00022 0.00436 0.00415 -0.06236 D43 0.10542 -0.00025 -0.00132 -0.00161 -0.00293 0.10248 D44 2.66767 -0.00009 -0.00123 0.00093 -0.00031 2.66736 D45 -2.34347 -0.00095 -0.00032 -0.01175 -0.01207 -2.35553 D46 0.21879 -0.00079 -0.00023 -0.00921 -0.00944 0.20935 D47 -2.89055 0.00033 0.00116 0.00592 0.00708 -2.88347 D48 0.26395 0.00027 0.00123 0.00528 0.00651 0.27046 D49 -0.29107 -0.00010 -0.00057 0.00057 0.00001 -0.29106 D50 2.86343 -0.00016 -0.00049 -0.00006 -0.00056 2.86287 D51 2.27220 0.00025 0.00031 0.00744 0.00776 2.27996 D52 -0.85649 0.00019 0.00038 0.00681 0.00719 -0.84929 D53 0.09094 0.00029 0.00110 -0.00368 -0.00256 0.08838 D54 3.07954 0.00029 -0.00121 -0.00233 -0.00353 3.07601 D55 -2.46519 0.00012 0.00228 -0.00136 0.00092 -2.46427 D56 0.52341 0.00013 -0.00004 -0.00001 -0.00004 0.52337 D57 1.26265 -0.00029 0.00105 -0.00686 -0.00583 1.25683 D58 -2.03193 -0.00028 -0.00127 -0.00551 -0.00679 -2.03872 D59 -0.19676 0.00025 0.00075 0.00194 0.00268 -0.19407 D60 -2.55872 0.00014 0.00119 0.00143 0.00262 -2.55611 D61 2.31124 0.00086 0.00192 0.00878 0.01071 2.32195 D62 -0.05073 0.00075 0.00237 0.00827 0.01064 -0.04009 D63 3.13211 0.00010 0.00113 0.00004 0.00117 3.13328 D64 -0.20057 0.00022 0.00045 0.00311 0.00355 -0.19702 D65 -0.02254 0.00015 0.00106 0.00068 0.00174 -0.02080 D66 2.92796 0.00028 0.00037 0.00374 0.00412 2.93208 D67 -2.82347 -0.00008 -0.00059 -0.00224 -0.00283 -2.82630 D68 0.51222 -0.00007 0.00208 -0.01092 -0.00884 0.50338 D69 0.50504 -0.00016 0.00008 -0.00503 -0.00496 0.50008 D70 -2.44245 -0.00014 0.00274 -0.01371 -0.01098 -2.45343 D71 -0.27656 0.00007 -0.00066 0.00500 0.00433 -0.27222 D72 2.65680 0.00008 -0.00351 0.01441 0.01089 2.66769 D73 2.73403 -0.00017 -0.00193 -0.00097 -0.00289 2.73114 D74 -0.24920 0.00006 0.00065 -0.00208 -0.00144 -0.25064 D75 -0.13633 -0.00003 -0.00014 0.01126 0.01113 -0.12521 D76 2.98471 -0.00015 -0.00063 0.00557 0.00494 2.98965 D77 1.19674 0.00039 -0.00016 0.01126 0.01110 1.20784 D78 -1.96541 0.00026 -0.00065 0.00557 0.00492 -1.96049 D79 -2.72399 0.00008 -0.00057 0.01017 0.00960 -2.71439 D80 0.39705 -0.00005 -0.00106 0.00448 0.00341 0.40047 D81 0.00509 0.00017 0.00068 0.00591 0.00659 0.01167 D82 -3.13747 0.00013 0.00051 0.00373 0.00424 -3.13323 D83 -3.13919 0.00001 0.00024 0.00032 0.00055 -3.13864 D84 0.00144 -0.00003 0.00007 -0.00186 -0.00179 -0.00036 D85 -3.09878 -0.00005 0.00042 -0.00528 -0.00485 -3.10364 D86 0.04290 -0.00005 0.00044 -0.00533 -0.00489 0.03801 D87 0.04382 -0.00001 0.00060 -0.00300 -0.00241 0.04141 D88 -3.09768 -0.00001 0.00061 -0.00305 -0.00244 -3.10012 D89 -3.13917 -0.00000 -0.00007 0.00008 0.00001 -3.13917 D90 0.00502 -0.00000 0.00005 -0.00031 -0.00026 0.00476 D91 0.00233 -0.00000 -0.00009 0.00013 0.00004 0.00237 D92 -3.13667 -0.00000 0.00004 -0.00026 -0.00023 -3.13689 D93 3.14007 -0.00000 -0.00000 -0.00007 -0.00007 3.14000 D94 -0.00171 0.00000 0.00014 -0.00037 -0.00023 -0.00194 D95 -0.00144 -0.00000 0.00001 -0.00011 -0.00010 -0.00154 D96 3.13997 0.00000 0.00015 -0.00041 -0.00026 3.13971 D97 -0.00154 0.00001 0.00007 0.00001 0.00008 -0.00146 D98 -3.14157 0.00000 0.00008 -0.00017 -0.00010 3.14152 D99 3.13750 0.00001 -0.00005 0.00039 0.00034 3.13784 D100 -0.00254 0.00000 -0.00004 0.00021 0.00017 -0.00236 D101 -0.00017 -0.00000 0.00002 -0.00016 -0.00014 -0.00031 D102 -3.14079 -0.00001 0.00003 -0.00036 -0.00033 -3.14112 D103 3.13987 0.00000 0.00001 0.00002 0.00003 3.13990 D104 -0.00075 -0.00000 0.00002 -0.00018 -0.00016 -0.00091 D105 0.00105 -0.00000 -0.00009 0.00017 0.00008 0.00113 D106 -3.14116 0.00000 -0.00009 0.00034 0.00025 -3.14092 D107 -3.14152 0.00000 -0.00010 0.00037 0.00027 -3.14125 D108 -0.00055 0.00001 -0.00010 0.00054 0.00044 -0.00011 D109 -0.00023 0.00001 0.00007 -0.00004 0.00004 -0.00019 D110 3.14155 0.00000 -0.00007 0.00027 0.00020 -3.14144 D111 -3.14120 0.00000 0.00008 -0.00020 -0.00013 -3.14133 D112 0.00057 -0.00000 -0.00007 0.00010 0.00003 0.00061 Item Value Threshold Converged? Maximum Force 0.002153 0.000002 NO RMS Force 0.000484 0.000001 NO Maximum Displacement 0.120332 0.000006 NO RMS Displacement 0.023115 0.000004 NO Predicted change in Energy=-1.250501D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.670248 5.302682 7.295310 2 9 0 -1.141868 7.892289 3.762330 3 9 0 3.814768 9.684609 3.860165 4 8 0 3.129651 5.676476 4.882647 5 1 0 3.390099 5.414785 3.974293 6 7 0 5.361435 7.398011 0.987321 7 7 0 4.534044 5.989895 2.530528 8 7 0 5.013262 7.109861 3.124339 9 7 0 2.006420 7.555693 8.468383 10 7 0 -0.400438 9.346760 15.467251 11 6 0 4.763606 6.211763 1.250957 12 6 0 5.495600 7.936016 2.187297 13 6 0 4.927169 7.264176 4.568012 14 6 0 3.517572 6.990709 5.054606 15 6 0 2.374109 8.038866 4.898937 16 6 0 1.032227 7.521081 4.539155 17 6 0 0.074818 8.354597 4.099823 18 6 0 0.273043 9.787798 4.210062 19 6 0 1.551859 10.201201 4.172744 20 6 0 2.588029 9.385942 4.345390 21 6 0 3.013635 7.627385 6.280003 22 6 0 2.260139 6.943230 7.350795 23 6 0 1.034861 5.505919 8.875061 24 6 0 1.310667 6.755732 9.349443 25 6 0 0.937885 7.298410 10.668886 26 6 0 0.271003 6.514924 11.617984 27 6 0 -0.075195 7.037754 12.850737 28 6 0 0.245295 8.364720 13.156042 29 6 0 0.912922 9.157558 12.218365 30 6 0 1.253358 8.623742 10.987759 31 6 0 -0.110787 8.911101 14.432451 32 1 0 4.489472 5.494890 0.490415 33 1 0 5.928284 8.897338 2.420807 34 1 0 0.829555 6.464260 4.645781 35 1 0 -0.574586 10.409762 4.490373 36 1 0 3.617732 8.433239 6.682123 37 1 0 0.507187 4.698336 9.359329 38 1 0 0.018304 5.484374 11.399369 39 1 0 -0.591377 6.422670 13.578293 40 1 0 1.161579 10.185381 12.455564 41 1 0 1.770543 9.231080 10.256280 42 1 0 5.262679 8.265174 4.820164 43 1 0 5.586196 6.535808 5.045428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.205383 0.000000 3 F 5.966613 5.271643 0.000000 4 O 2.844385 4.940731 4.192850 0.000000 5 H 3.741605 5.169302 4.292408 0.980522 0.000000 6 N 7.603026 7.087873 3.984212 4.808130 4.091621 7 N 5.601495 6.111662 3.992017 2.757357 1.929720 8 N 5.642574 6.237376 2.933796 2.948598 2.496070 9 N 2.562259 5.672033 5.388699 4.201263 5.166711 10 N 9.350023 11.818223 12.353403 11.745908 12.724649 11 C 6.850511 6.633686 4.446226 4.018148 3.152500 12 C 6.903591 6.821922 2.946398 4.238885 3.739398 13 C 4.679012 6.154418 2.756262 2.418854 2.476960 14 C 3.358988 4.918659 2.961775 1.381037 1.914906 15 C 3.704690 3.698034 2.421366 2.480322 2.961925 16 C 3.595101 2.338364 3.589487 2.814204 3.211715 17 C 4.697948 1.344602 3.976631 4.137289 4.432758 18 C 5.620250 2.407362 3.560462 5.051293 5.375395 19 C 5.810329 3.571509 2.342078 4.844226 5.131110 20 C 5.120289 4.059937 1.352602 3.787101 4.068306 21 C 2.870502 4.865908 3.275607 2.402521 3.217704 22 C 1.744261 5.035022 4.702822 2.907313 3.874754 23 C 1.714827 6.047556 7.094964 4.511829 5.438104 24 C 2.541675 6.206652 6.706789 4.942242 5.917297 25 C 3.987518 7.237306 7.767180 6.396489 7.374210 26 C 4.702438 8.099669 9.098842 7.364755 8.328570 27 C 6.076167 9.190602 10.147317 8.695664 9.666103 28 C 6.764225 9.507326 10.044729 9.164891 10.143787 29 C 6.298418 8.793611 8.863295 8.416922 9.386665 30 C 4.983714 7.647154 7.647801 7.034148 8.003235 31 C 8.193384 10.768128 11.304049 10.590655 11.569507 32 H 7.368281 6.940097 5.418873 4.601498 3.654099 33 H 7.403594 7.266145 2.675537 4.926150 4.580817 34 H 3.012645 2.589646 4.460867 2.442775 2.847574 35 H 6.244134 2.681329 4.493265 6.023226 6.398036 36 H 3.737523 5.609957 3.093250 3.328074 4.061431 37 H 2.445019 6.651851 8.126735 5.279655 6.150048 38 H 4.427779 8.091256 9.428399 7.223922 8.155097 39 H 6.770907 9.940621 11.157794 9.487734 10.445324 40 H 7.122338 9.280973 9.009499 9.030647 9.982827 41 H 4.920336 7.241953 6.730144 6.584703 7.526648 42 H 5.273355 6.502022 2.243399 3.354858 3.513798 43 H 4.681583 6.982352 3.802335 2.607597 2.688283 6 7 8 9 10 6 N 0.000000 7 N 2.246966 0.000000 8 N 2.184286 1.355207 0.000000 9 N 8.200444 6.640688 6.148062 0.000000 10 N 15.705579 14.246981 13.662333 7.614791 0.000000 11 C 1.354285 1.318797 2.092479 7.842160 15.446637 12 C 1.321890 2.197677 1.339116 7.195212 14.598310 13 C 3.609411 2.435093 1.454447 4.881460 12.309101 14 C 4.484254 2.899278 2.444834 3.775800 11.372113 15 C 4.963421 3.804334 3.313212 3.620718 11.004452 16 C 5.601135 4.317619 4.244932 4.048343 11.171791 17 C 6.208949 5.285754 5.185477 4.842897 11.420538 18 C 6.479882 5.949876 5.551560 5.110791 11.285938 19 C 5.702426 5.415292 4.757819 5.065358 11.493800 20 C 4.787513 4.314375 3.543059 4.548313 11.516435 21 C 5.794589 4.364811 3.771545 2.410110 9.950763 22 C 7.093566 5.414284 5.046819 1.299419 8.873133 23 C 9.193242 7.261653 7.174336 2.304536 7.763319 24 C 9.313771 7.581178 7.251657 1.378505 6.860677 25 C 10.644737 8.993189 8.576971 2.459710 5.386200 26 C 11.819617 10.051419 9.746023 3.743642 4.825659 27 C 13.054784 11.351203 10.977268 4.879181 3.504774 28 C 13.235830 11.701911 11.177801 5.072497 2.592887 29 C 12.207441 10.816691 10.183671 4.221856 3.509412 30 C 10.880601 9.445888 8.846586 2.838148 4.829456 31 C 14.594731 13.105864 12.544868 6.472233 1.159530 32 H 2.151536 2.099780 3.133695 8.605837 16.218931 33 H 2.150392 3.226325 2.127745 7.331726 14.507391 34 H 5.898657 4.292150 4.498332 4.145905 11.266140 35 H 7.521859 7.033797 6.631699 5.534606 11.029604 36 H 6.045078 4.903600 4.044336 2.560691 9.703540 37 H 10.047014 8.032199 8.061964 3.347532 7.729058 38 H 11.858407 9.965129 9.801425 4.102883 5.625036 39 H 13.961370 12.186482 11.881471 5.843241 3.486391 40 H 12.527123 11.290791 10.553010 4.850425 3.494774 41 H 10.107831 8.822101 8.116611 2.461530 5.646305 42 H 3.930955 3.309114 2.067070 4.941265 12.107898 43 H 4.154774 2.780246 2.085275 5.056836 12.343243 11 12 13 14 15 11 C 0.000000 12 C 2.094181 0.000000 13 C 3.483845 2.538166 0.000000 14 C 4.077635 3.609385 1.516088 0.000000 15 C 4.728187 4.136094 2.688451 1.558965 0.000000 16 C 5.142932 5.062125 3.903512 2.593053 1.482630 17 C 5.890035 5.763492 4.995351 3.824180 2.454590 18 C 6.458288 5.898794 5.306381 4.366226 2.819183 19 C 5.896420 4.962474 4.491666 3.866389 2.424695 20 C 4.938022 3.900464 3.165916 2.665366 1.472002 21 C 5.509781 4.796420 2.593153 1.470002 1.576595 22 C 6.634035 6.173779 3.867808 2.618373 2.687939 23 C 8.516379 8.398199 6.065657 4.792111 4.900915 24 C 8.820667 8.378727 6.016617 4.834384 4.752299 25 C 10.223225 9.649698 7.289460 6.186244 5.991939 26 C 11.302682 10.874455 8.481943 7.337882 7.203544 27 C 12.595680 12.064394 9.678763 8.584279 8.380480 28 C 12.914388 12.168108 9.843038 8.844714 8.533336 29 C 11.991226 11.095739 8.844601 7.924574 7.547223 30 C 10.627549 9.793759 7.520536 6.557115 6.218675 31 C 14.310762 13.502820 11.198237 10.237034 9.890571 32 H 1.080500 3.138598 4.466402 4.900398 5.511953 33 H 3.152355 1.079761 2.877488 4.047674 4.417042 34 H 5.202436 5.475599 4.175686 2.769426 2.220162 35 H 7.524181 6.947714 6.337984 5.362278 3.805637 36 H 5.978758 4.896640 2.747871 2.177093 2.209498 37 H 9.281878 9.316914 7.005462 5.731320 5.877043 38 H 11.226632 10.994253 8.598377 7.400672 7.370948 39 H 13.441857 13.003703 10.599417 9.479418 9.313293 40 H 12.422055 11.370166 9.215562 8.398262 7.948608 41 H 9.958441 8.981187 6.796278 5.926954 5.521485 42 H 4.147868 2.663566 1.085424 2.173620 2.898492 43 H 3.896110 3.183976 1.092137 2.118071 3.549386 16 17 18 19 20 16 C 0.000000 17 C 1.343278 0.000000 18 C 2.413021 1.451038 0.000000 19 C 2.754509 2.365779 1.344494 0.000000 20 C 2.436344 2.727674 2.353500 1.329700 0.000000 21 C 2.639664 3.730773 4.057449 3.633436 2.648847 22 C 3.122018 4.163701 4.680206 4.606088 3.886749 23 C 4.781313 5.642654 6.377858 6.665189 6.163183 24 C 4.878745 5.625140 6.056676 6.223154 5.795706 25 C 6.134500 6.709174 6.953811 7.141641 6.860567 26 C 7.190384 7.742456 8.098705 8.405999 8.154874 27 C 8.398951 8.850711 9.074430 9.378820 9.216707 28 C 8.693775 9.057829 9.058503 9.261718 9.173815 29 C 7.852550 8.201091 8.058509 8.138148 8.052445 30 C 6.545934 6.993215 6.946454 7.001565 6.817871 31 C 10.055642 10.349268 10.267091 10.473316 10.452649 32 H 5.696515 6.379257 7.074115 6.658714 5.797982 33 H 5.509343 6.113651 5.998009 4.891057 3.885879 34 H 1.081349 2.107386 3.397862 3.835390 3.423257 35 H 3.305859 2.190424 1.088066 2.160128 3.327365 36 H 3.479825 4.384826 4.374113 3.700068 2.725482 37 H 5.610492 6.420093 7.243784 7.633710 7.172387 38 H 7.227638 7.843771 8.382750 8.764951 8.460753 39 H 9.249248 9.696265 9.991750 10.360266 10.204710 40 H 8.353726 8.622715 8.302763 8.292025 8.273378 41 H 6.012879 6.445593 6.253734 6.164282 5.969161 42 H 4.304575 5.238396 5.252340 4.235273 2.938585 43 H 4.686759 5.880260 6.285131 5.520195 4.195512 21 22 23 24 25 21 C 0.000000 22 C 1.477302 0.000000 23 C 3.892363 2.427046 0.000000 24 C 3.616814 2.220641 1.364968 0.000000 25 C 4.866134 3.589462 2.537762 1.474584 0.000000 26 C 6.103576 4.727473 3.020794 2.507024 1.399774 27 C 7.284442 5.975959 4.402811 3.776137 2.419658 28 C 7.448979 6.307228 5.207971 4.267793 2.793321 29 C 6.482173 5.514660 4.952476 3.762670 2.420318 30 C 5.123892 4.131009 3.772539 2.485322 1.399181 31 C 8.824531 7.722930 6.617579 5.701151 4.226689 32 H 6.343891 7.357474 9.068447 9.496151 10.930129 33 H 5.000135 6.448148 8.780928 8.597375 9.771973 34 H 2.965425 3.097270 4.341356 4.737179 6.081558 35 H 4.880546 5.313617 6.772258 6.365271 7.081109 36 H 1.084451 2.123749 4.477656 3.905275 4.935960 37 H 4.933950 3.485196 1.079419 2.208745 2.942928 38 H 6.306538 4.852323 2.721394 2.736558 2.161009 39 H 8.228760 6.869050 5.060185 4.648857 3.401501 40 H 6.936210 6.146303 5.893506 4.629547 3.402478 41 H 4.464067 3.730389 4.040522 2.676039 2.144476 42 H 2.756103 4.143294 6.475348 6.197676 7.337986 43 H 3.055124 4.067354 6.036672 6.070672 7.335642 26 27 28 29 30 26 C 0.000000 27 C 1.383071 0.000000 28 C 2.405832 1.398844 0.000000 29 C 2.784965 2.422776 1.397697 0.000000 30 C 2.410252 2.784080 2.405148 1.383925 0.000000 31 C 3.715999 2.452043 1.433369 2.451713 3.716096 32 H 11.943983 13.266279 13.662615 12.796548 11.421750 33 H 11.057521 12.177161 12.158343 11.009710 9.763321 34 H 6.994724 8.274586 8.739431 8.037713 6.712947 35 H 8.166249 9.028595 8.941377 7.968849 6.981925 36 H 6.264443 7.323721 7.299976 6.204080 4.915797 37 H 2.908143 4.242873 5.284505 5.312567 4.314784 38 H 1.083367 2.127956 3.381393 3.868252 3.398590 39 H 2.143600 1.083563 2.156357 3.404693 3.867639 40 H 3.868710 3.404898 2.155238 1.083749 2.145132 41 H 3.388267 3.866347 3.389038 2.142591 1.082313 42 H 8.613394 9.720575 9.729898 8.628448 7.364948 43 H 8.452822 9.655369 9.881913 8.953440 7.644884 31 32 33 34 35 31 C 0.000000 32 H 15.073594 0.000000 33 H 13.444335 4.168123 0.000000 34 H 10.131643 5.621541 6.071855 0.000000 35 H 10.065089 8.111739 6.989839 4.190794 0.000000 36 H 8.613814 6.908767 4.869584 3.974607 5.126982 37 H 6.623129 9.754523 9.755152 5.043802 7.582701 38 H 4.578068 11.789687 11.277888 6.872355 8.505598 39 H 2.674480 14.070122 13.157486 9.044918 9.924085 40 H 2.674095 13.275554 11.183777 8.657349 8.155298 41 H 4.591535 10.803879 8.876532 6.326014 6.335188 42 H 11.031202 5.197985 2.568963 4.788141 6.227494 43 H 11.234493 4.799422 3.547179 4.773936 7.298687 36 37 38 39 40 36 H 0.000000 37 H 5.549092 0.000000 38 H 6.626017 2.240229 0.000000 39 H 8.325632 4.688264 2.449452 0.000000 40 H 6.514239 6.334237 4.951978 4.300159 0.000000 41 H 4.101616 4.790235 4.291247 4.949909 2.473535 42 H 2.490178 7.479376 8.861279 10.694373 8.877249 43 H 3.186513 6.912480 8.513490 10.534941 9.370524 41 42 43 41 H 0.000000 42 H 6.532943 0.000000 43 H 6.998334 1.773729 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): 0.3198957 0.0636041 0.0615148 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 2859.1111622363 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.86D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.021798 -0.019080 0.012783 Rot= 1.000000 0.000386 -0.000025 -0.000694 Ang= 0.09 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=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= 36206028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 66. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2575 820. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 66. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2659 601. Error on total polarization charges = 0.01027 SCF Done: E(RCAM-B3LYP) = -1754.11927406 A.U. after 12 cycles NFock= 12 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 -0.000232502 -0.000133371 -0.000537690 2 9 0.000162578 0.000095216 0.000225111 3 9 -0.000128836 0.000898547 0.000163638 4 8 0.000941147 0.000041142 -0.000079566 5 1 -0.000299015 0.000127754 -0.000441226 6 7 0.000083878 0.000261870 0.000192531 7 7 -0.000139994 -0.000584771 0.001113123 8 7 -0.000290765 -0.000753841 0.000203684 9 7 -0.000419719 -0.000236402 0.000078769 10 7 0.001265488 -0.001598006 -0.004408930 11 6 0.000093636 0.000991216 0.000515352 12 6 0.000578338 -0.000750075 -0.000879360 13 6 -0.000414407 0.000329160 -0.000574303 14 6 -0.000079220 -0.000838045 -0.000008954 15 6 -0.000435578 0.001139309 -0.000702863 16 6 0.000209946 -0.000553079 0.000125942 17 6 -0.000081887 0.000737926 -0.000040348 18 6 -0.000004521 -0.001494888 -0.000264773 19 6 0.000348381 0.001683779 -0.000044093 20 6 -0.000783031 -0.000989802 0.000460548 21 6 0.000365381 -0.000400586 0.000407850 22 6 -0.000140349 -0.000306832 0.000511585 23 6 0.000652051 0.000194955 -0.000160769 24 6 -0.000024978 0.000573372 -0.000066923 25 6 0.000048666 0.000187055 -0.000003042 26 6 0.000195787 0.000474379 -0.000165227 27 6 0.000181904 0.000385538 -0.000134599 28 6 -0.000015893 0.000320079 0.000178118 29 6 -0.000211342 -0.000534362 0.000067233 30 6 -0.000014561 -0.000505869 -0.000215313 31 6 -0.001397924 0.001403670 0.004691542 32 1 0.000020704 0.000018826 -0.000088710 33 1 -0.000069152 0.000080438 -0.000244636 34 1 -0.000127837 -0.000017907 0.000088960 35 1 -0.000046403 0.000107162 -0.000079168 36 1 0.000017428 0.000152863 0.000084772 37 1 0.000003200 -0.000063537 0.000026496 38 1 -0.000015315 -0.000165458 -0.000111559 39 1 -0.000045527 0.000095906 0.000177259 40 1 -0.000055236 0.000024138 0.000138056 41 1 0.000057067 -0.000047384 -0.000228599 42 1 -0.000016716 -0.000021670 0.000154831 43 1 0.000265127 -0.000328417 -0.000124750 ------------------------------------------------------------------- Cartesian Forces: Max 0.004691542 RMS 0.000749061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004851073 RMS 0.000490365 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= -4.53D-05 DEPred=-1.25D-04 R= 3.63D-01 Trust test= 3.63D-01 RLast= 7.59D-02 DXMaxT set to 3.00D-01 ITU= 0 1 0 Eigenvalues --- 0.00671 0.00832 0.01052 0.01103 0.01190 Eigenvalues --- 0.01434 0.01584 0.01621 0.01632 0.01653 Eigenvalues --- 0.01674 0.01748 0.01803 0.01878 0.01944 Eigenvalues --- 0.02041 0.02116 0.02119 0.02123 0.02172 Eigenvalues --- 0.02178 0.02208 0.02209 0.02227 0.02232 Eigenvalues --- 0.02235 0.02240 0.02319 0.02396 0.02457 Eigenvalues --- 0.02516 0.02524 0.02568 0.02594 0.02618 Eigenvalues --- 0.02731 0.02952 0.04516 0.04712 0.05445 Eigenvalues --- 0.06081 0.09153 0.09231 0.11497 0.12723 Eigenvalues --- 0.13641 0.15765 0.15867 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16117 0.17650 0.18396 0.20560 0.20715 Eigenvalues --- 0.22016 0.22170 0.22958 0.23090 0.23267 Eigenvalues --- 0.23473 0.23829 0.23982 0.24340 0.24562 Eigenvalues --- 0.24636 0.24969 0.24992 0.24997 0.25000 Eigenvalues --- 0.25000 0.27382 0.30339 0.30490 0.30694 Eigenvalues --- 0.31316 0.33172 0.33307 0.34442 0.34886 Eigenvalues --- 0.34997 0.35199 0.35225 0.35358 0.35387 Eigenvalues --- 0.35457 0.35474 0.35638 0.35767 0.35843 Eigenvalues --- 0.35911 0.35978 0.36042 0.37256 0.40317 Eigenvalues --- 0.40829 0.42126 0.42745 0.45927 0.46216 Eigenvalues --- 0.46570 0.47066 0.48070 0.48584 0.48796 Eigenvalues --- 0.49698 0.50171 0.51543 0.51734 0.53617 Eigenvalues --- 0.55008 0.55255 0.56782 0.58608 0.60446 Eigenvalues --- 0.62484 0.64837 1.45100 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.92413294D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.65479 0.34521 Iteration 1 RMS(Cart)= 0.02174577 RMS(Int)= 0.00011180 Iteration 2 RMS(Cart)= 0.00024872 RMS(Int)= 0.00000371 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29617 -0.00012 0.00011 -0.00049 -0.00039 3.29579 R2 3.24055 0.00015 0.00035 -0.00086 -0.00051 3.24004 R3 2.54093 -0.00023 -0.00097 0.00285 0.00189 2.54282 R4 2.55605 0.00002 0.00082 -0.00260 -0.00177 2.55427 R5 1.85292 0.00030 0.00048 -0.00147 -0.00100 1.85192 R6 2.60978 -0.00028 0.00023 -0.00095 -0.00072 2.60907 R7 2.55923 -0.00020 -0.00026 0.00080 0.00054 2.55977 R8 2.49801 -0.00085 -0.00067 0.00166 0.00099 2.49900 R9 2.56097 -0.00054 0.00064 -0.00218 -0.00155 2.55942 R10 2.49217 0.00018 0.00002 -0.00003 -0.00001 2.49216 R11 2.53056 0.00049 0.00062 -0.00167 -0.00105 2.52951 R12 2.74851 -0.00071 -0.00068 0.00101 0.00033 2.74884 R13 2.45555 -0.00019 -0.00033 0.00090 0.00056 2.45611 R14 2.60500 -0.00076 -0.00006 -0.00041 -0.00047 2.60453 R15 2.19119 -0.00485 -0.00135 0.00273 0.00138 2.19258 R16 2.04185 0.00004 0.00016 -0.00037 -0.00021 2.04164 R17 2.04045 -0.00001 0.00008 -0.00028 -0.00020 2.04025 R18 2.86499 -0.00012 0.00019 -0.00076 -0.00057 2.86442 R19 2.05115 0.00001 -0.00010 0.00013 0.00003 2.05118 R20 2.06384 0.00032 0.00026 -0.00045 -0.00019 2.06365 R21 2.94602 0.00160 -0.00056 0.00548 0.00493 2.95095 R22 2.77790 0.00038 0.00066 -0.00215 -0.00150 2.77640 R23 2.80176 -0.00008 0.00093 -0.00297 -0.00203 2.79973 R24 2.78168 0.00054 0.00185 -0.00441 -0.00255 2.77913 R25 2.97933 -0.00010 -0.00085 0.00294 0.00210 2.98143 R26 2.53843 0.00003 0.00006 -0.00017 -0.00011 2.53831 R27 2.04345 0.00005 0.00012 -0.00026 -0.00015 2.04331 R28 2.74206 -0.00067 0.00058 -0.00284 -0.00226 2.73980 R29 2.54073 0.00029 -0.00126 0.00410 0.00284 2.54356 R30 2.05615 0.00008 0.00007 -0.00011 -0.00004 2.05611 R31 2.51277 0.00040 -0.00136 0.00451 0.00315 2.51592 R32 2.79170 -0.00007 0.00004 -0.00021 -0.00017 2.79153 R33 2.04932 0.00015 0.00015 -0.00030 -0.00015 2.04917 R34 2.57942 0.00016 -0.00008 0.00036 0.00028 2.57969 R35 2.03981 0.00006 0.00015 -0.00039 -0.00023 2.03957 R36 2.78656 0.00000 -0.00012 0.00036 0.00024 2.78680 R37 2.64519 -0.00026 -0.00022 0.00044 0.00023 2.64542 R38 2.64407 -0.00056 -0.00003 -0.00040 -0.00043 2.64364 R39 2.61362 0.00032 -0.00005 0.00041 0.00035 2.61398 R40 2.04727 0.00018 0.00026 -0.00059 -0.00033 2.04693 R41 2.64343 -0.00036 -0.00007 -0.00008 -0.00015 2.64328 R42 2.04764 0.00009 0.00016 -0.00039 -0.00023 2.04740 R43 2.64126 -0.00019 -0.00008 0.00009 0.00001 2.64128 R44 2.70867 0.00021 0.00020 -0.00041 -0.00021 2.70847 R45 2.61524 0.00041 -0.00006 0.00052 0.00046 2.61570 R46 2.04799 0.00004 0.00017 -0.00048 -0.00031 2.04768 R47 2.04527 0.00016 0.00009 -0.00011 -0.00002 2.04526 A1 1.55533 -0.00054 -0.00004 -0.00048 -0.00052 1.55481 A2 1.86996 -0.00014 0.00050 -0.00190 -0.00140 1.86855 A3 1.79731 -0.00030 0.00123 -0.00371 -0.00248 1.79484 A4 1.79728 -0.00070 0.00053 -0.00247 -0.00193 1.79535 A5 1.90775 0.00031 -0.00039 0.00199 0.00161 1.90935 A6 2.09633 -0.00139 -0.00093 -0.00043 -0.00136 2.09497 A7 2.27894 0.00108 0.00134 -0.00157 -0.00024 2.27871 A8 1.95490 0.00006 0.00034 -0.00096 -0.00062 1.95428 A9 1.99663 0.00065 -0.00090 0.00325 0.00235 1.99898 A10 2.16050 -0.00041 0.00032 -0.00142 -0.00110 2.15941 A11 2.12605 -0.00024 0.00058 -0.00183 -0.00125 2.12480 A12 1.92577 0.00005 -0.00048 0.00093 0.00045 1.92622 A13 2.21347 -0.00027 0.00015 -0.00084 -0.00069 2.21279 A14 2.14394 0.00022 0.00032 -0.00010 0.00023 2.14417 A15 1.93315 -0.00073 -0.00091 0.00011 -0.00079 1.93235 A16 1.88613 0.00084 0.00169 0.00198 0.00367 1.88980 A17 1.90437 -0.00050 -0.00180 -0.00109 -0.00288 1.90149 A18 1.95971 0.00030 0.00120 0.00074 0.00194 1.96164 A19 1.87596 0.00014 -0.00072 -0.00071 -0.00142 1.87453 A20 1.90389 -0.00008 0.00042 -0.00115 -0.00073 1.90317 A21 1.97452 -0.00125 -0.00201 0.00165 -0.00036 1.97417 A22 2.00574 0.00024 -0.00038 0.00033 -0.00005 2.00569 A23 2.00387 0.00050 0.00010 0.00005 0.00015 2.00403 A24 2.12779 0.00097 0.00332 -0.00489 -0.00157 2.12621 A25 2.10384 0.00061 0.00029 0.00183 0.00212 2.10596 A26 2.04123 -0.00075 -0.00102 -0.00061 -0.00163 2.03960 A27 2.14866 0.00102 0.00258 0.00072 0.00329 2.15195 A28 1.93893 -0.00006 -0.00059 0.00187 0.00128 1.94021 A29 2.08122 -0.00013 0.00008 -0.00047 -0.00039 2.08083 A30 2.10518 0.00003 -0.00094 -0.00135 -0.00228 2.10290 A31 2.10336 -0.00013 0.00071 -0.00160 -0.00090 2.10246 A32 2.07947 0.00015 -0.00031 0.00089 0.00058 2.08005 A33 2.10029 -0.00002 -0.00040 0.00071 0.00032 2.10061 A34 2.11027 -0.00012 0.00059 -0.00230 -0.00170 2.10856 A35 2.07405 -0.00015 0.00002 -0.00075 -0.00073 2.07332 A36 2.08365 0.00025 -0.00074 0.00296 0.00221 2.08586 A37 2.01698 0.00057 -0.00136 0.00565 0.00428 2.02126 A38 2.06888 -0.00025 0.00041 -0.00211 -0.00169 2.06719 A39 2.18017 -0.00033 0.00055 -0.00278 -0.00223 2.17795 A40 2.15204 -0.00082 0.00295 -0.00993 -0.00699 2.14505 A41 2.05870 0.00087 0.00185 -0.00261 -0.00077 2.05793 A42 2.12325 -0.00121 0.00004 -0.00315 -0.00313 2.12012 A43 2.09054 0.00037 -0.00184 0.00715 0.00529 2.09584 A44 2.18768 -0.00081 -0.00002 0.00054 0.00052 2.18820 A45 2.02638 0.00066 0.00047 -0.00111 -0.00064 2.02574 A46 2.15186 -0.00057 0.00039 -0.00260 -0.00221 2.14965 A47 1.93567 0.00024 0.00064 -0.00205 -0.00141 1.93427 A48 1.93852 0.00008 -0.00079 0.00204 0.00125 1.93977 A49 1.98738 0.00040 -0.00010 0.00082 0.00073 1.98810 A50 2.19569 0.00004 0.00034 -0.00082 -0.00048 2.19521 A51 2.09984 -0.00044 -0.00020 -0.00006 -0.00026 2.09959 A52 1.93244 0.00036 0.00000 0.00057 0.00058 1.93302 A53 2.10106 -0.00019 0.00059 -0.00214 -0.00155 2.09951 A54 2.24965 -0.00016 -0.00059 0.00157 0.00098 2.25064 A55 1.99458 -0.00027 -0.00015 0.00003 -0.00012 1.99446 A56 2.07822 -0.00018 -0.00016 0.00026 0.00010 2.07831 A57 2.21039 0.00045 0.00031 -0.00029 0.00002 2.21041 A58 2.11900 0.00035 0.00027 -0.00031 -0.00004 2.11896 A59 2.08923 -0.00015 -0.00015 0.00024 0.00009 2.08932 A60 2.07496 -0.00020 -0.00013 0.00007 -0.00005 2.07491 A61 2.10832 0.00015 0.00009 -0.00004 0.00005 2.10837 A62 2.10220 -0.00016 -0.00031 0.00063 0.00032 2.10252 A63 2.07267 0.00001 0.00022 -0.00059 -0.00037 2.07230 A64 2.08953 0.00017 0.00029 -0.00062 -0.00033 2.08920 A65 2.09801 0.00011 0.00027 -0.00052 -0.00024 2.09777 A66 2.09564 -0.00028 -0.00056 0.00113 0.00057 2.09621 A67 2.09568 -0.00044 -0.00059 0.00114 0.00054 2.09623 A68 2.09329 0.00008 0.00016 -0.00044 -0.00028 2.09300 A69 2.09422 0.00036 0.00043 -0.00069 -0.00026 2.09396 A70 2.08892 0.00030 0.00051 -0.00105 -0.00054 2.08838 A71 2.09524 -0.00030 -0.00062 0.00132 0.00069 2.09594 A72 2.09902 -0.00000 0.00012 -0.00027 -0.00015 2.09887 A73 2.10895 0.00001 -0.00017 0.00049 0.00033 2.10928 A74 2.07744 -0.00019 -0.00044 0.00094 0.00050 2.07794 A75 2.09679 0.00018 0.00061 -0.00143 -0.00082 2.09597 A76 3.13574 0.00053 0.00267 0.01064 0.01330 3.14905 A77 3.14300 -0.00009 -0.00063 -0.00125 -0.00189 3.14111 D1 0.01461 -0.00022 -0.00317 0.00112 -0.00205 0.01255 D2 3.13096 -0.00015 -0.00116 -0.00133 -0.00249 3.12847 D3 -0.01422 0.00023 0.00294 -0.00033 0.00261 -0.01161 D4 3.13523 0.00007 0.00107 -0.00007 0.00100 3.13623 D5 -0.80048 -0.00035 -0.00022 -0.00782 -0.00804 -0.80852 D6 1.75365 -0.00007 0.00235 -0.01387 -0.01152 1.74213 D7 2.97404 -0.00038 0.00186 -0.01333 -0.01147 2.96257 D8 -0.00744 -0.00007 -0.00044 -0.00035 -0.00079 -0.00823 D9 3.13326 0.00005 0.00084 -0.00068 0.00015 3.13341 D10 0.00874 -0.00006 -0.00108 0.00089 -0.00019 0.00855 D11 -3.13601 0.00011 0.00211 -0.00455 -0.00243 -3.13844 D12 0.00260 -0.00019 -0.00230 0.00087 -0.00142 0.00118 D13 3.12667 -0.00009 -0.00110 0.00054 -0.00055 3.12611 D14 0.00309 0.00016 0.00170 -0.00031 0.00139 0.00448 D15 -3.13763 0.00004 0.00045 0.00002 0.00047 -3.13716 D16 -0.00750 0.00016 0.00220 -0.00117 0.00104 -0.00646 D17 3.13710 -0.00000 -0.00084 0.00400 0.00317 3.14027 D18 -3.12913 0.00008 0.00087 -0.00082 0.00006 -3.12907 D19 0.01547 -0.00008 -0.00217 0.00436 0.00219 0.01767 D20 -0.88055 0.00044 -0.00124 0.01658 0.01535 -0.86520 D21 -3.03396 -0.00003 -0.00329 0.01426 0.01098 -3.02299 D22 1.18115 -0.00013 -0.00374 0.01512 0.01137 1.19252 D23 2.23926 0.00055 0.00022 0.01622 0.01644 2.25571 D24 0.08585 0.00008 -0.00183 0.01390 0.01207 0.09792 D25 -1.98223 -0.00003 -0.00228 0.01475 0.01247 -1.96976 D26 -0.01068 0.00014 0.00246 -0.00157 0.00089 -0.00979 D27 -3.12857 0.00007 0.00057 0.00075 0.00131 -3.12726 D28 -0.00068 0.00004 -0.00012 0.00132 0.00120 0.00052 D29 -3.13923 -0.00001 -0.00086 0.00110 0.00024 -3.13900 D30 1.15518 -0.00090 -0.00605 -0.02329 -0.02933 1.12584 D31 -1.35269 -0.00085 -0.00723 -0.01896 -0.02620 -1.37889 D32 -2.65948 -0.00097 -0.00841 -0.01814 -0.02655 -2.68603 D33 -3.01762 -0.00014 -0.00370 -0.02016 -0.02386 -3.04148 D34 0.75770 -0.00009 -0.00488 -0.01584 -0.02072 0.73698 D35 -0.54909 -0.00021 -0.00606 -0.01502 -0.02107 -0.57016 D36 -0.92374 0.00004 -0.00293 -0.02160 -0.02453 -0.94827 D37 2.85158 0.00009 -0.00411 -0.01728 -0.02139 2.83019 D38 1.54479 -0.00004 -0.00529 -0.01646 -0.02174 1.52305 D39 -0.03877 0.00013 -0.00065 0.00102 0.00036 -0.03841 D40 -2.55989 -0.00020 -0.00214 -0.00316 -0.00530 -2.56519 D41 2.45875 -0.00041 0.00006 -0.00299 -0.00294 2.45582 D42 -0.06236 -0.00074 -0.00143 -0.00717 -0.00861 -0.07096 D43 0.10248 -0.00008 0.00101 -0.00287 -0.00185 0.10063 D44 2.66736 -0.00015 0.00011 0.00069 0.00080 2.66816 D45 -2.35553 0.00062 0.00417 -0.00868 -0.00451 -2.36005 D46 0.20935 0.00055 0.00326 -0.00512 -0.00186 0.20749 D47 -2.88347 -0.00038 -0.00244 0.00386 0.00142 -2.88205 D48 0.27046 -0.00034 -0.00225 0.00355 0.00130 0.27176 D49 -0.29106 0.00033 -0.00000 0.00729 0.00728 -0.28378 D50 2.86287 0.00036 0.00019 0.00697 0.00716 2.87003 D51 2.27996 0.00008 -0.00268 0.00698 0.00430 2.28426 D52 -0.84929 0.00012 -0.00248 0.00666 0.00418 -0.84512 D53 0.08838 -0.00032 0.00089 -0.01120 -0.01032 0.07806 D54 3.07601 -0.00012 0.00122 -0.00155 -0.00033 3.07569 D55 -2.46427 -0.00039 -0.00032 -0.01442 -0.01474 -2.47902 D56 0.52337 -0.00018 0.00002 -0.00477 -0.00475 0.51861 D57 1.25683 -0.00008 0.00201 -0.01446 -0.01245 1.24438 D58 -2.03872 0.00012 0.00234 -0.00480 -0.00245 -2.04117 D59 -0.19407 -0.00038 -0.00093 -0.00379 -0.00472 -0.19879 D60 -2.55611 -0.00014 -0.00090 -0.00142 -0.00233 -2.55843 D61 2.32195 -0.00069 -0.00370 -0.00304 -0.00674 2.31521 D62 -0.04009 -0.00045 -0.00367 -0.00067 -0.00434 -0.04443 D63 3.13328 0.00006 -0.00040 0.00121 0.00079 3.13408 D64 -0.19702 -0.00006 -0.00123 0.00059 -0.00064 -0.19767 D65 -0.02080 0.00003 -0.00060 0.00153 0.00092 -0.01988 D66 2.93208 -0.00009 -0.00142 0.00091 -0.00052 2.93156 D67 -2.82630 -0.00019 0.00098 -0.00950 -0.00853 -2.83483 D68 0.50338 -0.00008 0.00305 -0.01330 -0.01025 0.49313 D69 0.50008 -0.00008 0.00171 -0.00871 -0.00701 0.49307 D70 -2.45343 0.00003 0.00379 -0.01251 -0.00873 -2.46216 D71 -0.27222 0.00028 -0.00150 0.01083 0.00933 -0.26290 D72 2.66769 0.00018 -0.00376 0.01507 0.01130 2.67899 D73 2.73114 0.00029 0.00100 0.00649 0.00748 2.73862 D74 -0.25064 -0.00011 0.00050 -0.00363 -0.00312 -0.25377 D75 -0.12521 0.00004 -0.00384 0.01213 0.00830 -0.11691 D76 2.98965 0.00012 -0.00171 0.00955 0.00784 2.99750 D77 1.20784 0.00010 -0.00383 0.01351 0.00968 1.21752 D78 -1.96049 0.00018 -0.00170 0.01093 0.00923 -1.95126 D79 -2.71439 -0.00008 -0.00331 0.00958 0.00627 -2.70813 D80 0.40047 0.00000 -0.00118 0.00699 0.00582 0.40628 D81 0.01167 -0.00020 -0.00227 -0.00046 -0.00273 0.00894 D82 -3.13323 -0.00015 -0.00146 -0.00022 -0.00168 -3.13492 D83 -3.13864 -0.00003 -0.00019 -0.00077 -0.00096 -3.13960 D84 -0.00036 0.00003 0.00062 -0.00053 0.00009 -0.00027 D85 -3.10364 0.00000 0.00168 -0.00497 -0.00329 -3.10693 D86 0.03801 0.00000 0.00169 -0.00506 -0.00337 0.03464 D87 0.04141 -0.00006 0.00083 -0.00522 -0.00439 0.03702 D88 -3.10012 -0.00006 0.00084 -0.00531 -0.00447 -3.10459 D89 -3.13917 -0.00001 -0.00000 -0.00010 -0.00010 -3.13926 D90 0.00476 -0.00000 0.00009 -0.00038 -0.00029 0.00446 D91 0.00237 -0.00000 -0.00002 -0.00001 -0.00002 0.00235 D92 -3.13689 -0.00000 0.00008 -0.00029 -0.00022 -3.13711 D93 3.14000 0.00000 0.00002 0.00003 0.00006 3.14006 D94 -0.00194 0.00001 0.00008 0.00004 0.00012 -0.00181 D95 -0.00154 0.00000 0.00004 -0.00005 -0.00002 -0.00156 D96 3.13971 0.00001 0.00009 -0.00005 0.00005 3.13976 D97 -0.00146 0.00000 -0.00003 0.00006 0.00003 -0.00143 D98 3.14152 0.00000 0.00003 -0.00007 -0.00004 3.14148 D99 3.13784 -0.00000 -0.00012 0.00034 0.00023 3.13807 D100 -0.00236 0.00000 -0.00006 0.00021 0.00015 -0.00221 D101 -0.00031 0.00000 0.00005 -0.00005 -0.00000 -0.00031 D102 -3.14112 0.00000 0.00011 -0.00023 -0.00011 -3.14123 D103 3.13990 0.00000 -0.00001 0.00008 0.00007 3.13996 D104 -0.00091 0.00000 0.00006 -0.00010 -0.00004 -0.00096 D105 0.00113 -0.00001 -0.00003 -0.00001 -0.00004 0.00109 D106 -3.14092 -0.00001 -0.00009 0.00013 0.00005 -3.14087 D107 -3.14125 -0.00001 -0.00009 0.00017 0.00008 -3.14117 D108 -0.00011 -0.00001 -0.00015 0.00031 0.00016 0.00005 D109 -0.00019 0.00000 -0.00001 0.00006 0.00005 -0.00014 D110 -3.14144 -0.00001 -0.00007 0.00005 -0.00002 -3.14146 D111 -3.14133 0.00000 0.00004 -0.00008 -0.00004 -3.14137 D112 0.00061 -0.00001 -0.00001 -0.00009 -0.00010 0.00051 Item Value Threshold Converged? Maximum Force 0.004851 0.000002 NO RMS Force 0.000490 0.000001 NO Maximum Displacement 0.117502 0.000006 NO RMS Displacement 0.021682 0.000004 NO Predicted change in Energy=-9.710014D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.687619 5.305381 7.291656 2 9 0 -1.142854 7.903851 3.774840 3 9 0 3.809448 9.719740 3.891707 4 8 0 3.134649 5.693545 4.874930 5 1 0 3.383929 5.440969 3.961446 6 7 0 5.364528 7.341215 0.975659 7 7 0 4.529216 5.969709 2.550077 8 7 0 5.013400 7.099780 3.118298 9 7 0 2.009479 7.559906 8.467228 10 7 0 -0.414080 9.345294 15.459724 11 6 0 4.760015 6.164376 1.266311 12 6 0 5.500739 7.903151 2.164965 13 6 0 4.927339 7.285047 4.558503 14 6 0 3.521269 7.007114 5.051782 15 6 0 2.374169 8.056232 4.903380 16 6 0 1.033817 7.536407 4.545278 17 6 0 0.074240 8.369551 4.110172 18 6 0 0.266952 9.802058 4.223412 19 6 0 1.544220 10.225655 4.194150 20 6 0 2.581363 9.408012 4.362479 21 6 0 3.020017 7.637487 6.280582 22 6 0 2.268159 6.948959 7.349600 23 6 0 1.051860 5.503326 8.871634 24 6 0 1.317818 6.755150 9.346756 25 6 0 0.939592 7.294653 10.666094 26 6 0 0.272956 6.507326 11.612358 27 6 0 -0.078350 7.027081 12.845177 28 6 0 0.236788 8.354680 13.152927 29 6 0 0.904017 9.151577 12.218403 30 6 0 1.249468 8.620387 10.987784 31 6 0 -0.124624 8.897866 14.429079 32 1 0 4.482193 5.432710 0.521516 33 1 0 5.940381 8.865819 2.378603 34 1 0 0.833458 6.478962 4.649281 35 1 0 -0.585672 10.419478 4.498489 36 1 0 3.624214 8.442662 6.683701 37 1 0 0.529901 4.691158 9.354149 38 1 0 0.024186 5.476414 11.391819 39 1 0 -0.594216 6.408924 13.570163 40 1 0 1.148608 10.179797 12.457348 41 1 0 1.766358 9.231111 10.258934 42 1 0 5.255967 8.292770 4.792332 43 1 0 5.592462 6.570707 5.048272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208802 0.000000 3 F 5.962246 5.276022 0.000000 4 O 2.843436 4.938896 4.199087 0.000000 5 H 3.739806 5.156779 4.300443 0.979994 0.000000 6 N 7.586573 7.106194 4.071731 4.784505 4.055691 7 N 5.567637 6.116644 4.047316 2.725074 1.892937 8 N 5.630063 6.243160 2.985273 2.931376 2.473404 9 N 2.562898 5.663392 5.370304 4.201657 5.165373 10 N 9.351757 11.795990 12.320609 11.745919 12.723169 11 C 6.817790 6.645476 4.520719 3.985678 3.111379 12 C 6.897192 6.835863 3.023590 4.221925 3.710871 13 C 4.678139 6.151771 2.760802 2.418003 2.477744 14 C 3.357857 4.918207 2.964315 1.380658 1.913245 15 C 3.707073 3.696793 2.418836 2.482223 2.957441 16 C 3.598267 2.338052 3.591411 2.813949 3.202303 17 C 4.702550 1.345601 3.977753 4.136662 4.421850 18 C 5.626057 2.406649 3.558944 5.052529 5.366868 19 C 5.815858 3.575886 2.340658 4.851077 5.131461 20 C 5.119613 4.059263 1.351663 3.790250 4.067231 21 C 2.869891 4.866127 3.265839 2.401648 3.214890 22 C 1.744056 5.032469 4.691463 2.907036 3.872798 23 C 1.714556 6.046205 7.083933 4.510857 5.436210 24 C 2.542050 6.198441 6.689886 4.942176 5.915864 25 C 3.987929 7.224755 7.746576 6.396827 7.373143 26 C 4.702596 8.085882 9.079363 7.365083 8.327768 27 C 6.076552 9.174579 10.125710 8.696350 9.665599 28 C 6.764439 9.489740 10.019855 9.165395 10.142856 29 C 6.299214 8.777258 8.837319 8.417856 9.385943 30 C 4.984235 7.633033 7.623411 7.034721 8.002128 31 C 8.193472 10.748845 11.277793 10.591142 11.568553 32 H 7.325343 6.952108 5.494488 4.564661 3.611007 33 H 7.409507 7.283343 2.749462 4.916005 4.557459 34 H 3.014802 2.588584 4.464647 2.441983 2.838212 35 H 6.254888 2.676285 4.491648 6.026354 6.389968 36 H 3.736648 5.610413 3.075788 3.327007 4.059381 37 H 2.443657 6.651932 8.116671 5.277584 6.147271 38 H 4.428046 8.079158 9.411998 7.224400 8.154727 39 H 6.770836 9.923919 11.136708 9.488059 10.444617 40 H 7.122839 9.263729 8.981198 9.031272 9.981658 41 H 4.921615 7.229703 6.704816 6.585901 7.525960 42 H 5.282445 6.490875 2.222563 3.356008 3.511078 43 H 4.677779 6.983078 3.799103 2.615397 2.708342 6 7 8 9 10 6 N 0.000000 7 N 2.248903 0.000000 8 N 2.184601 1.354389 0.000000 9 N 8.211442 6.624989 6.151936 0.000000 10 N 15.722493 14.229889 13.667870 7.612900 0.000000 11 C 1.354572 1.318794 2.090225 7.833655 15.438344 12 C 1.322413 2.197809 1.338561 7.212852 14.622430 13 C 3.609856 2.433596 1.454621 4.885446 12.313082 14 C 4.485979 2.889757 2.444055 3.775759 11.370106 15 C 4.988035 3.812590 3.326689 3.616676 10.994198 16 C 5.615633 4.318933 4.250177 4.041555 11.157670 17 C 6.234565 5.295277 5.195329 4.835764 11.401879 18 C 6.526020 5.971084 5.572464 5.106234 11.266195 19 C 5.768313 5.452179 4.792052 5.057853 11.468353 20 C 4.846463 4.347512 3.576412 4.537787 11.494584 21 C 5.807471 4.356126 3.776606 2.410109 9.948179 22 C 7.097076 5.395065 5.046089 1.299717 8.871918 23 C 9.182775 7.229910 7.165427 2.304366 7.766121 24 C 9.316362 7.558097 7.250503 1.378259 6.861246 25 C 10.653016 8.972770 8.579226 2.459681 5.386691 26 C 11.821964 10.026450 9.745351 3.743698 4.829938 27 C 13.061740 11.328582 10.979225 4.879484 3.510368 28 C 13.251667 11.684753 11.184122 5.072462 2.593503 29 C 12.229999 10.804762 10.193568 4.222177 3.504435 30 C 10.900121 9.432801 8.854843 2.838210 4.826088 31 C 14.613297 13.089806 12.552537 6.472109 1.160261 32 H 2.151081 2.098962 3.131226 8.589157 16.199749 33 H 2.150413 3.226181 2.127283 7.364017 14.550766 34 H 5.896572 4.280727 4.494579 4.138621 11.253350 35 H 7.569076 7.053994 6.653941 5.537404 11.015080 36 H 6.068248 4.901161 4.055278 2.562731 9.702635 37 H 10.029732 7.995287 8.049166 3.347462 7.734994 38 H 11.852979 9.935544 9.796873 4.103116 5.631000 39 H 13.964144 12.160788 11.881251 5.843281 3.496449 40 H 12.556301 11.283056 10.566029 4.850359 3.486066 41 H 10.133989 8.814568 8.128625 2.462162 5.640528 42 H 3.935001 3.309454 2.069892 4.957987 12.126438 43 H 4.151122 2.780767 2.083274 5.050301 12.335931 11 12 13 14 15 11 C 0.000000 12 C 2.092747 0.000000 13 C 3.481728 2.537689 0.000000 14 C 4.071178 3.613156 1.515785 0.000000 15 C 4.743380 4.159061 2.689301 1.561573 0.000000 16 C 5.149625 5.074819 3.901650 2.593090 1.481553 17 C 5.908200 5.783446 4.992967 3.824248 2.452962 18 C 6.493442 5.935957 5.307244 4.369038 2.819686 19 C 5.950425 5.016538 4.497268 3.873404 2.428625 20 C 4.985374 3.951763 3.170017 2.668871 1.470650 21 C 5.508227 4.812781 2.593771 1.469208 1.577705 22 C 6.620522 6.183890 3.869679 2.617944 2.687245 23 C 8.486950 8.398279 6.066050 4.790681 4.900292 24 C 8.802915 8.390045 6.019700 4.833785 4.748924 25 C 10.209264 9.666619 7.294168 6.186132 5.987226 26 C 11.282375 10.887206 8.486754 7.337743 7.198929 27 C 12.578718 12.081418 9.684649 8.584559 8.375329 28 C 12.905373 12.192144 9.849340 8.844902 8.527162 29 C 11.989179 11.124749 8.851278 7.925225 7.541266 30 C 10.623698 9.819871 7.526322 6.557427 6.213147 31 C 14.303500 13.529326 11.204989 10.237244 9.883888 32 H 1.080388 3.137107 4.463919 4.891363 5.525158 33 H 3.150913 1.079655 2.876988 4.056202 4.443850 34 H 5.192426 5.475733 4.173472 2.768624 2.219490 35 H 7.558388 6.987248 6.342046 5.368177 3.809137 36 H 5.985712 4.922540 2.748577 2.175904 2.209408 37 H 9.245396 9.311847 7.004566 5.729075 5.876597 38 H 11.199431 11.000750 8.602689 7.400587 7.367341 39 H 13.420594 13.017670 10.604960 9.479338 9.307956 40 H 12.425987 11.404267 9.222263 8.398681 7.941911 41 H 9.961632 9.012292 6.802491 5.927926 5.516496 42 H 4.148355 2.667353 1.085440 2.174720 2.893621 43 H 3.893751 3.177621 1.092036 2.116672 3.547560 16 17 18 19 20 16 C 0.000000 17 C 1.343218 0.000000 18 C 2.413474 1.449840 0.000000 19 C 2.759684 2.369180 1.345996 0.000000 20 C 2.435410 2.725385 2.351832 1.331368 0.000000 21 C 2.639411 3.731515 4.061611 3.637278 2.646941 22 C 3.119763 4.162362 4.681673 4.606267 3.881743 23 C 4.780282 5.642916 6.379745 6.664958 6.157794 24 C 4.872906 5.619127 6.052820 6.216511 5.785952 25 C 6.126313 6.699578 6.946055 7.130386 6.848157 26 C 7.182028 7.732409 8.090229 8.394753 8.142693 27 C 8.389556 8.838881 9.063915 9.365035 9.203210 28 C 8.683113 9.044227 9.046107 9.244977 9.158521 29 C 7.842351 8.188009 8.046668 8.121092 8.037089 30 C 6.536620 6.981806 6.936744 6.986933 6.803599 31 C 10.044156 10.334336 10.253123 10.454752 10.436429 32 H 5.701535 6.397933 7.110801 6.715076 5.845440 33 H 5.525956 6.136467 6.038847 4.946878 3.938622 34 H 1.081272 2.107458 3.397832 3.840577 3.422975 35 H 3.307119 2.188258 1.088045 2.160239 3.327413 36 H 3.479125 4.385283 4.378606 3.701797 2.721674 37 H 5.610224 6.421643 7.246717 7.634468 7.167565 38 H 7.220668 7.835504 8.375929 8.756268 8.450339 39 H 9.239603 9.684127 9.980817 10.346495 10.191186 40 H 8.342754 8.608518 8.289614 8.272789 8.256836 41 H 6.004540 6.435279 6.245136 6.149802 5.955141 42 H 4.296473 5.227001 5.243271 4.227402 2.929513 43 H 4.686878 5.879340 6.283556 5.520546 4.193724 21 22 23 24 25 21 C 0.000000 22 C 1.477214 0.000000 23 C 3.891251 2.426072 0.000000 24 C 3.616272 2.220212 1.365115 0.000000 25 C 4.866047 3.589391 2.538020 1.474711 0.000000 26 C 6.103395 4.727259 3.020973 2.507210 1.399893 27 C 7.284667 5.976083 4.403209 3.776530 2.419959 28 C 7.449151 6.307228 5.208074 4.267793 2.793193 29 C 6.482873 5.515220 4.953026 3.763038 2.420557 30 C 5.124323 4.131318 3.772693 2.485308 1.398956 31 C 8.824699 7.722867 6.617569 5.701042 4.226453 32 H 6.337653 7.336463 9.027549 9.468209 10.905472 33 H 5.026208 6.470733 8.795649 8.624278 9.806068 34 H 2.963843 3.093701 4.339104 4.730450 6.072780 35 H 4.890432 5.321437 6.780446 6.368380 7.080276 36 H 1.084373 2.124489 4.477025 3.906279 4.938073 37 H 4.932378 3.483881 1.079296 2.209283 2.944017 38 H 6.306344 4.852147 2.721795 2.736956 2.161165 39 H 8.228611 6.868787 5.060223 4.648969 3.401573 40 H 6.936710 6.146609 5.893733 4.629538 3.402401 41 H 4.465264 3.731521 4.041224 2.676498 2.144572 42 H 2.764735 4.156014 6.488160 6.214183 7.357202 43 H 3.045337 4.060809 6.031125 6.064945 7.330295 26 27 28 29 30 26 C 0.000000 27 C 1.383258 0.000000 28 C 2.405697 1.398764 0.000000 29 C 2.785245 2.423092 1.397703 0.000000 30 C 2.410123 2.784175 2.404987 1.384169 0.000000 31 C 3.715733 2.451678 1.433260 2.451440 3.715862 32 H 11.911307 13.236812 13.642357 12.784776 11.408530 33 H 11.088030 12.212913 12.201570 11.057500 9.807288 34 H 6.985657 8.264656 8.728478 8.027419 6.703386 35 H 8.163902 9.024019 8.935274 7.963907 6.979643 36 H 6.266427 7.326433 7.302963 6.207653 4.918956 37 H 2.909295 4.244264 5.285643 5.314062 4.315713 38 H 1.083191 2.127752 3.380993 3.868354 3.398400 39 H 2.143519 1.083439 2.156529 3.405011 3.867611 40 H 3.868826 3.405211 2.155528 1.083585 2.145123 41 H 3.388363 3.866438 3.388644 2.142306 1.082304 42 H 8.633132 9.741931 9.751695 8.650061 7.385323 43 H 8.449164 9.651845 9.876803 8.947245 7.638101 31 32 33 34 35 31 C 0.000000 32 H 15.054912 0.000000 33 H 13.490711 4.166691 0.000000 34 H 10.119954 5.607705 6.077312 0.000000 35 H 10.057061 8.146620 7.035421 4.190982 0.000000 36 H 8.616952 6.911474 4.906890 3.972820 5.138686 37 H 6.624176 9.704943 9.765211 5.042240 7.591811 38 H 4.577491 11.749009 11.301658 6.864535 8.504340 39 H 2.674525 14.035316 13.190463 9.034672 9.918663 40 H 2.674358 13.270708 11.236936 8.646468 8.149147 41 H 4.590966 10.799117 8.924995 6.317660 6.334586 42 H 11.053678 5.197936 2.573498 4.782149 6.223663 43 H 11.229438 4.797838 3.537756 4.776581 7.299632 36 37 38 39 40 36 H 0.000000 37 H 5.547959 0.000000 38 H 6.627608 2.241534 0.000000 39 H 8.327940 4.689257 2.448914 0.000000 40 H 6.517764 6.335440 4.951918 4.300614 0.000000 41 H 4.105553 4.791517 4.291426 4.949877 2.472780 42 H 2.502472 7.491161 8.880125 10.715589 8.898524 43 H 3.170622 6.906722 8.511390 10.532036 9.363107 41 42 43 41 H 0.000000 42 H 6.552984 0.000000 43 H 6.990552 1.773199 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): 0.3188951 0.0637033 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 2858.3372535298 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.87D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.006166 0.010536 -0.005150 Rot= 1.000000 -0.000248 0.000126 0.000367 Ang= -0.05 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1262. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1940 34. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 925. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1187 250. Error on total polarization charges = 0.01027 SCF Done: E(RCAM-B3LYP) = -1754.11932324 A.U. after 12 cycles NFock= 12 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 -0.000019850 -0.000017738 -0.000443804 2 9 0.000670149 0.000338887 0.000251752 3 9 0.000703515 0.000598225 -0.000472767 4 8 -0.000049510 0.001056994 0.001707773 5 1 0.000464349 -0.000734294 -0.001311812 6 7 -0.000364288 -0.000448272 0.001265682 7 7 0.000252261 0.000113080 -0.000708398 8 7 -0.000480256 0.000496366 0.001747149 9 7 -0.000319021 -0.000466739 -0.000277994 10 7 0.001552441 -0.002817285 -0.005793487 11 6 0.000157715 0.000460659 -0.000858528 12 6 0.000493795 -0.000354603 -0.001185796 13 6 0.000347007 -0.000436552 0.000122925 14 6 -0.000753423 -0.000716631 -0.000256263 15 6 -0.000693602 0.000758784 -0.000436061 16 6 0.000394580 -0.000526188 0.000177468 17 6 -0.000926990 0.000415114 -0.000309061 18 6 0.000488829 -0.001230622 -0.000029659 19 6 0.000187252 0.000911821 -0.000147321 20 6 -0.001178916 -0.000442396 0.000490661 21 6 0.000503976 -0.000211159 0.000168724 22 6 -0.000000977 -0.000099395 0.000590731 23 6 0.000421207 0.000212962 -0.000178056 24 6 -0.000023495 0.000384172 0.000125890 25 6 -0.000004476 -0.000060838 0.000008334 26 6 0.000182667 0.000633857 -0.000031246 27 6 0.000366855 0.000339694 -0.000579159 28 6 -0.000232599 -0.000122017 0.000485125 29 6 -0.000206306 -0.000812961 -0.000140547 30 6 -0.000014818 -0.000196810 -0.000013469 31 6 -0.001522713 0.003199021 0.005981430 32 1 -0.000007513 -0.000044523 -0.000183134 33 1 -0.000116658 0.000267556 -0.000104417 34 1 -0.000149396 -0.000051087 0.000109793 35 1 -0.000124122 0.000127673 -0.000044022 36 1 -0.000020957 0.000261821 0.000172410 37 1 -0.000089203 -0.000051920 0.000175637 38 1 -0.000026834 -0.000274492 -0.000186974 39 1 -0.000081991 0.000083904 0.000254398 40 1 -0.000056761 0.000109192 0.000207931 41 1 0.000066604 -0.000082520 -0.000275302 42 1 -0.000144042 -0.000141446 -0.000106360 43 1 0.000355515 -0.000429295 0.000029824 ------------------------------------------------------------------- Cartesian Forces: Max 0.005981430 RMS 0.000975920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006620045 RMS 0.000526040 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= -4.92D-05 DEPred=-9.71D-05 R= 5.07D-01 TightC=F SS= 1.41D+00 RLast= 9.52D-02 DXNew= 5.0454D-01 2.8570D-01 Trust test= 5.07D-01 RLast= 9.52D-02 DXMaxT set to 3.00D-01 ITU= 1 0 1 0 Eigenvalues --- 0.00571 0.00946 0.01049 0.01101 0.01175 Eigenvalues --- 0.01439 0.01582 0.01585 0.01633 0.01644 Eigenvalues --- 0.01739 0.01803 0.01839 0.01877 0.02027 Eigenvalues --- 0.02049 0.02115 0.02116 0.02123 0.02172 Eigenvalues --- 0.02178 0.02208 0.02209 0.02231 0.02235 Eigenvalues --- 0.02240 0.02268 0.02328 0.02397 0.02469 Eigenvalues --- 0.02514 0.02528 0.02571 0.02595 0.02715 Eigenvalues --- 0.02784 0.02937 0.04571 0.05087 0.05470 Eigenvalues --- 0.06477 0.09153 0.09228 0.11360 0.12338 Eigenvalues --- 0.12797 0.15773 0.15943 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16086 Eigenvalues --- 0.16185 0.17349 0.18019 0.20464 0.20733 Eigenvalues --- 0.22013 0.22385 0.23041 0.23097 0.23330 Eigenvalues --- 0.23496 0.23819 0.24263 0.24436 0.24554 Eigenvalues --- 0.24638 0.24985 0.24996 0.25000 0.25000 Eigenvalues --- 0.25714 0.29000 0.30291 0.30429 0.30878 Eigenvalues --- 0.31974 0.33224 0.33315 0.34483 0.34884 Eigenvalues --- 0.35005 0.35216 0.35242 0.35366 0.35417 Eigenvalues --- 0.35455 0.35475 0.35626 0.35695 0.35803 Eigenvalues --- 0.35898 0.35987 0.36041 0.37434 0.40346 Eigenvalues --- 0.41185 0.42131 0.42752 0.46000 0.46156 Eigenvalues --- 0.47036 0.47957 0.48186 0.48512 0.48739 Eigenvalues --- 0.49876 0.51052 0.51620 0.52393 0.54364 Eigenvalues --- 0.55065 0.55232 0.57309 0.58535 0.60136 Eigenvalues --- 0.62228 0.65012 1.66699 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.03111097D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.86971 0.54833 -0.41805 Iteration 1 RMS(Cart)= 0.01305816 RMS(Int)= 0.00005404 Iteration 2 RMS(Cart)= 0.00010631 RMS(Int)= 0.00000381 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000381 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29579 -0.00011 -0.00008 -0.00014 -0.00022 3.29557 R2 3.24004 0.00028 -0.00035 0.00065 0.00030 3.24034 R3 2.54282 -0.00078 0.00092 -0.00117 -0.00025 2.54257 R4 2.55427 0.00094 -0.00076 0.00114 0.00038 2.55465 R5 1.85192 0.00153 -0.00045 0.00150 0.00105 1.85297 R6 2.60907 -0.00047 -0.00019 -0.00033 -0.00052 2.60854 R7 2.55977 -0.00089 0.00025 -0.00089 -0.00064 2.55913 R8 2.49900 -0.00070 0.00068 -0.00111 -0.00043 2.49857 R9 2.55942 0.00060 -0.00057 0.00070 0.00013 2.55955 R10 2.49216 0.00035 -0.00002 0.00027 0.00025 2.49241 R11 2.52951 0.00068 -0.00062 0.00102 0.00040 2.52992 R12 2.74884 -0.00004 0.00078 -0.00086 -0.00007 2.74876 R13 2.45611 -0.00048 0.00033 -0.00055 -0.00022 2.45589 R14 2.60453 -0.00055 0.00013 -0.00077 -0.00064 2.60389 R15 2.19258 -0.00662 0.00146 -0.00337 -0.00192 2.19066 R16 2.04164 0.00016 -0.00016 0.00029 0.00013 2.04177 R17 2.04025 0.00017 -0.00007 0.00021 0.00015 2.04040 R18 2.86442 0.00036 -0.00015 0.00046 0.00031 2.86473 R19 2.05118 -0.00020 0.00012 -0.00029 -0.00017 2.05102 R20 2.06365 0.00051 -0.00029 0.00089 0.00060 2.06425 R21 2.95095 0.00066 0.00003 0.00213 0.00215 2.95310 R22 2.77640 0.00011 -0.00060 0.00034 -0.00027 2.77614 R23 2.79973 -0.00005 -0.00087 0.00052 -0.00035 2.79938 R24 2.77913 0.00052 -0.00191 0.00210 0.00020 2.77932 R25 2.98143 0.00039 0.00075 0.00018 0.00094 2.98237 R26 2.53831 0.00021 -0.00006 0.00019 0.00012 2.53844 R27 2.04331 0.00009 -0.00012 0.00020 0.00007 2.04338 R28 2.73980 -0.00054 -0.00040 -0.00061 -0.00101 2.73879 R29 2.54356 -0.00000 0.00116 -0.00070 0.00046 2.54403 R30 2.05611 0.00016 -0.00008 0.00025 0.00018 2.05629 R31 2.51592 -0.00004 0.00124 -0.00072 0.00052 2.51644 R32 2.79153 -0.00005 -0.00003 -0.00006 -0.00009 2.79144 R33 2.04917 0.00025 -0.00016 0.00044 0.00027 2.04944 R34 2.57969 0.00002 0.00006 0.00004 0.00010 2.57979 R35 2.03957 0.00016 -0.00016 0.00029 0.00014 2.03971 R36 2.78680 -0.00008 0.00011 -0.00016 -0.00004 2.78676 R37 2.64542 -0.00038 0.00023 -0.00055 -0.00032 2.64510 R38 2.64364 -0.00041 0.00009 -0.00059 -0.00050 2.64314 R39 2.61398 0.00017 0.00002 0.00022 0.00024 2.61422 R40 2.04693 0.00031 -0.00028 0.00058 0.00031 2.04724 R41 2.64328 -0.00027 0.00011 -0.00041 -0.00031 2.64297 R42 2.04740 0.00016 -0.00016 0.00031 0.00015 2.04755 R43 2.64128 -0.00024 0.00010 -0.00032 -0.00022 2.64105 R44 2.70847 0.00030 -0.00022 0.00051 0.00029 2.70876 R45 2.61570 0.00024 0.00002 0.00031 0.00033 2.61603 R46 2.04768 0.00014 -0.00017 0.00027 0.00010 2.04778 R47 2.04526 0.00017 -0.00011 0.00032 0.00021 2.04547 A1 1.55481 -0.00036 0.00012 -0.00082 -0.00070 1.55411 A2 1.86855 0.00056 -0.00042 0.00142 0.00100 1.86955 A3 1.79484 0.00064 -0.00117 0.00116 -0.00001 1.79483 A4 1.79535 0.00039 -0.00040 0.00066 0.00026 1.79561 A5 1.90935 -0.00086 0.00026 -0.00100 -0.00075 1.90861 A6 2.09497 0.00128 0.00130 0.00002 0.00132 2.09629 A7 2.27871 -0.00042 -0.00159 0.00103 -0.00056 2.27815 A8 1.95428 0.00025 -0.00033 0.00046 0.00013 1.95441 A9 1.99898 -0.00036 0.00079 -0.00079 0.00000 1.99898 A10 2.15941 0.00008 -0.00025 -0.00003 -0.00028 2.15913 A11 2.12480 0.00029 -0.00054 0.00081 0.00027 2.12508 A12 1.92622 0.00020 0.00052 -0.00002 0.00049 1.92671 A13 2.21279 -0.00022 -0.00010 -0.00061 -0.00072 2.21207 A14 2.14417 0.00002 -0.00042 0.00066 0.00023 2.14440 A15 1.93235 0.00087 0.00120 0.00005 0.00126 1.93361 A16 1.88980 -0.00064 -0.00252 0.00086 -0.00166 1.88814 A17 1.90149 -0.00001 0.00255 -0.00210 0.00045 1.90193 A18 1.96164 -0.00031 -0.00171 0.00075 -0.00096 1.96069 A19 1.87453 -0.00007 0.00105 -0.00030 0.00075 1.87529 A20 1.90317 0.00018 -0.00041 0.00064 0.00022 1.90339 A21 1.97417 -0.00002 0.00248 -0.00280 -0.00034 1.97383 A22 2.00569 -0.00001 0.00047 0.00027 0.00073 2.00642 A23 2.00403 0.00009 -0.00014 -0.00031 -0.00045 2.00357 A24 2.12621 0.00020 -0.00381 0.00535 0.00154 2.12776 A25 2.10596 -0.00025 -0.00063 -0.00071 -0.00134 2.10462 A26 2.03960 -0.00033 0.00144 -0.00272 -0.00128 2.03832 A27 2.15195 0.00039 -0.00356 0.00535 0.00180 2.15376 A28 1.94021 0.00001 0.00055 0.00006 0.00060 1.94081 A29 2.08083 -0.00008 -0.00004 -0.00063 -0.00067 2.08016 A30 2.10290 0.00008 0.00144 -0.00191 -0.00048 2.10242 A31 2.10246 -0.00021 -0.00075 0.00033 -0.00042 2.10204 A32 2.08005 0.00020 0.00031 0.00019 0.00050 2.08055 A33 2.10061 0.00001 0.00044 -0.00053 -0.00009 2.10053 A34 2.10856 0.00006 -0.00049 0.00017 -0.00032 2.10825 A35 2.07332 -0.00010 0.00008 -0.00048 -0.00041 2.07292 A36 2.08586 0.00004 0.00061 -0.00013 0.00047 2.08633 A37 2.02126 0.00057 0.00109 0.00080 0.00189 2.02315 A38 2.06719 -0.00025 -0.00028 -0.00048 -0.00077 2.06643 A39 2.17795 -0.00029 -0.00037 -0.00064 -0.00102 2.17693 A40 2.14505 -0.00056 -0.00266 0.00054 -0.00212 2.14293 A41 2.05793 0.00045 -0.00214 0.00262 0.00048 2.05841 A42 2.12012 -0.00066 0.00036 -0.00210 -0.00173 2.11839 A43 2.09584 0.00021 0.00154 -0.00008 0.00146 2.09730 A44 2.18820 -0.00028 -0.00005 0.00024 0.00019 2.18839 A45 2.02574 0.00033 -0.00049 0.00120 0.00071 2.02645 A46 2.14965 -0.00015 -0.00018 -0.00027 -0.00046 2.14919 A47 1.93427 0.00011 -0.00059 -0.00024 -0.00084 1.93343 A48 1.93977 -0.00006 0.00079 -0.00103 -0.00023 1.93953 A49 1.98810 0.00021 0.00003 0.00051 0.00053 1.98864 A50 2.19521 0.00014 -0.00035 0.00050 0.00016 2.19537 A51 2.09959 -0.00034 0.00027 -0.00093 -0.00066 2.09893 A52 1.93302 0.00016 -0.00008 0.00068 0.00060 1.93362 A53 2.09951 0.00005 -0.00052 0.00031 -0.00021 2.09930 A54 2.25064 -0.00021 0.00058 -0.00096 -0.00038 2.25026 A55 1.99446 -0.00025 0.00019 -0.00070 -0.00051 1.99395 A56 2.07831 -0.00016 0.00018 -0.00046 -0.00027 2.07804 A57 2.21041 0.00041 -0.00038 0.00117 0.00079 2.21120 A58 2.11896 0.00034 -0.00033 0.00096 0.00063 2.11959 A59 2.08932 -0.00016 0.00017 -0.00043 -0.00026 2.08906 A60 2.07491 -0.00018 0.00016 -0.00053 -0.00037 2.07454 A61 2.10837 0.00011 -0.00011 0.00033 0.00022 2.10859 A62 2.10252 -0.00019 0.00033 -0.00074 -0.00041 2.10211 A63 2.07230 0.00008 -0.00021 0.00041 0.00019 2.07249 A64 2.08920 0.00027 -0.00031 0.00073 0.00043 2.08963 A65 2.09777 0.00010 -0.00030 0.00066 0.00036 2.09813 A66 2.09621 -0.00037 0.00061 -0.00140 -0.00079 2.09542 A67 2.09623 -0.00055 0.00065 -0.00154 -0.00090 2.09533 A68 2.09300 0.00036 -0.00016 0.00069 0.00053 2.09354 A69 2.09396 0.00019 -0.00049 0.00085 0.00036 2.09432 A70 2.08838 0.00038 -0.00055 0.00119 0.00064 2.08902 A71 2.09594 -0.00039 0.00067 -0.00147 -0.00080 2.09513 A72 2.09887 0.00001 -0.00012 0.00028 0.00016 2.09903 A73 2.10928 -0.00003 0.00016 -0.00018 -0.00001 2.10927 A74 2.07794 -0.00023 0.00047 -0.00102 -0.00055 2.07738 A75 2.09597 0.00026 -0.00063 0.00120 0.00057 2.09654 A76 3.14905 -0.00065 -0.00496 -0.00594 -0.01090 3.13814 A77 3.14111 0.00004 0.00101 -0.00059 0.00043 3.14154 D1 0.01255 -0.00012 0.00411 -0.00736 -0.00325 0.00931 D2 3.12847 -0.00007 0.00173 -0.00350 -0.00177 3.12670 D3 -0.01161 0.00012 -0.00390 0.00718 0.00328 -0.00833 D4 3.13623 0.00004 -0.00142 0.00261 0.00118 3.13742 D5 -0.80852 -0.00010 0.00131 -0.00370 -0.00238 -0.81090 D6 1.74213 0.00023 -0.00134 0.00236 0.00101 1.74314 D7 2.96257 0.00024 -0.00076 0.00179 0.00103 2.96361 D8 -0.00823 -0.00002 0.00064 -0.00117 -0.00053 -0.00876 D9 3.13341 0.00001 -0.00103 0.00138 0.00035 3.13376 D10 0.00855 -0.00003 0.00133 -0.00188 -0.00055 0.00799 D11 -3.13844 0.00015 -0.00224 0.00426 0.00201 -3.13643 D12 0.00118 -0.00007 0.00297 -0.00458 -0.00161 -0.00043 D13 3.12611 -0.00006 0.00141 -0.00232 -0.00092 3.12520 D14 0.00448 0.00005 -0.00224 0.00358 0.00134 0.00582 D15 -3.13716 0.00002 -0.00061 0.00108 0.00048 -3.13668 D16 -0.00646 0.00007 -0.00280 0.00423 0.00142 -0.00505 D17 3.14027 -0.00010 0.00060 -0.00162 -0.00103 3.13925 D18 -3.12907 0.00003 -0.00106 0.00167 0.00060 -3.12847 D19 0.01767 -0.00014 0.00234 -0.00418 -0.00185 0.01582 D20 -0.86520 -0.00023 -0.00050 0.00199 0.00149 -0.86371 D21 -3.02299 0.00003 0.00255 0.00044 0.00299 -3.01999 D22 1.19252 0.00019 0.00305 0.00038 0.00343 1.19595 D23 2.25571 -0.00021 -0.00241 0.00477 0.00236 2.25807 D24 0.09792 0.00004 0.00064 0.00323 0.00387 0.10179 D25 -1.96976 0.00020 0.00114 0.00316 0.00430 -1.96546 D26 -0.00979 0.00009 -0.00310 0.00535 0.00225 -0.00754 D27 -3.12726 0.00003 -0.00086 0.00171 0.00085 -3.12640 D28 0.00052 -0.00000 -0.00002 0.00038 0.00037 0.00089 D29 -3.13900 -0.00002 0.00101 -0.00162 -0.00061 -3.13961 D30 1.12584 0.00074 0.01115 0.00498 0.01612 1.14196 D31 -1.37889 0.00047 0.01217 0.00066 0.01283 -1.36606 D32 -2.68603 0.00052 0.01364 -0.00078 0.01286 -2.67316 D33 -3.04148 0.00032 0.00758 0.00663 0.01421 -3.02726 D34 0.73698 0.00006 0.00861 0.00232 0.01093 0.74790 D35 -0.57016 0.00010 0.01008 0.00087 0.01096 -0.55920 D36 -0.94827 0.00031 0.00674 0.00767 0.01441 -0.93386 D37 2.83019 0.00004 0.00777 0.00336 0.01112 2.84131 D38 1.52305 0.00009 0.00924 0.00191 0.01115 1.53420 D39 -0.03841 0.00006 0.00074 -0.00124 -0.00051 -0.03892 D40 -2.56519 -0.00006 0.00328 -0.00599 -0.00271 -2.56790 D41 2.45582 0.00033 0.00031 0.00217 0.00248 2.45830 D42 -0.07096 0.00021 0.00286 -0.00258 0.00029 -0.07067 D43 0.10063 0.00003 -0.00099 -0.00028 -0.00127 0.09937 D44 2.66816 0.00001 -0.00023 0.00027 0.00003 2.66820 D45 -2.36005 0.00029 -0.00446 0.00646 0.00201 -2.35804 D46 0.20749 0.00028 -0.00370 0.00701 0.00331 0.21079 D47 -2.88205 -0.00014 0.00277 -0.00209 0.00069 -2.88136 D48 0.27176 -0.00010 0.00255 -0.00105 0.00151 0.27327 D49 -0.28378 0.00012 -0.00095 0.00408 0.00314 -0.28064 D50 2.87003 0.00016 -0.00117 0.00512 0.00396 2.87398 D51 2.28426 0.00017 0.00268 -0.00056 0.00213 2.28639 D52 -0.84512 0.00022 0.00246 0.00049 0.00295 -0.84217 D53 0.07806 0.00002 0.00027 -0.00276 -0.00249 0.07557 D54 3.07569 -0.00004 -0.00143 0.00048 -0.00096 3.07473 D55 -2.47902 0.00001 0.00231 -0.00628 -0.00397 -2.48298 D56 0.51861 -0.00004 0.00060 -0.00304 -0.00244 0.51618 D57 1.24438 0.00002 -0.00081 -0.00207 -0.00288 1.24151 D58 -2.04117 -0.00004 -0.00252 0.00117 -0.00135 -2.04252 D59 -0.19879 -0.00020 0.00174 -0.00396 -0.00222 -0.20101 D60 -2.55843 -0.00006 0.00140 -0.00158 -0.00018 -2.55861 D61 2.31521 -0.00017 0.00536 -0.00833 -0.00297 2.31223 D62 -0.04443 -0.00003 0.00502 -0.00595 -0.00094 -0.04537 D63 3.13408 0.00008 0.00039 0.00055 0.00093 3.13500 D64 -0.19767 0.00004 0.00157 -0.00222 -0.00066 -0.19833 D65 -0.01988 0.00004 0.00061 -0.00050 0.00011 -0.01977 D66 2.93156 -0.00001 0.00179 -0.00327 -0.00148 2.93008 D67 -2.83483 0.00002 -0.00007 -0.00338 -0.00346 -2.83829 D68 0.49313 -0.00005 -0.00236 -0.00156 -0.00393 0.48920 D69 0.49307 0.00005 -0.00116 -0.00074 -0.00191 0.49115 D70 -2.46216 -0.00003 -0.00345 0.00108 -0.00238 -2.46454 D71 -0.26290 0.00002 0.00060 0.00199 0.00258 -0.26031 D72 2.67899 0.00012 0.00308 0.00007 0.00314 2.68213 D73 2.73862 0.00002 -0.00218 0.00368 0.00150 2.74013 D74 -0.25377 -0.00002 -0.00019 -0.00008 -0.00028 -0.25405 D75 -0.11691 0.00005 0.00357 -0.00077 0.00280 -0.11411 D76 2.99750 0.00012 0.00104 0.00334 0.00439 3.00188 D77 1.21752 0.00003 0.00338 0.00020 0.00358 1.22109 D78 -1.95126 0.00010 0.00085 0.00431 0.00516 -1.94610 D79 -2.70813 -0.00005 0.00319 -0.00189 0.00130 -2.70682 D80 0.40628 0.00002 0.00067 0.00222 0.00289 0.40917 D81 0.00894 -0.00009 0.00311 -0.00591 -0.00281 0.00613 D82 -3.13492 -0.00007 0.00199 -0.00373 -0.00174 -3.13666 D83 -3.13960 -0.00000 0.00036 -0.00083 -0.00048 -3.14007 D84 -0.00027 0.00002 -0.00076 0.00135 0.00059 0.00032 D85 -3.10693 -0.00001 -0.00160 0.00039 -0.00121 -3.10814 D86 0.03464 -0.00001 -0.00160 0.00038 -0.00122 0.03342 D87 0.03702 -0.00004 -0.00043 -0.00188 -0.00232 0.03471 D88 -3.10459 -0.00004 -0.00044 -0.00189 -0.00233 -3.10692 D89 -3.13926 -0.00001 0.00002 -0.00021 -0.00020 -3.13946 D90 0.00446 -0.00001 -0.00007 -0.00011 -0.00018 0.00428 D91 0.00235 -0.00001 0.00002 -0.00020 -0.00018 0.00217 D92 -3.13711 -0.00001 -0.00007 -0.00010 -0.00017 -3.13728 D93 3.14006 0.00001 -0.00004 0.00017 0.00013 3.14019 D94 -0.00181 0.00001 -0.00011 0.00039 0.00028 -0.00153 D95 -0.00156 0.00001 -0.00004 0.00016 0.00012 -0.00144 D96 3.13976 0.00001 -0.00012 0.00038 0.00027 3.14002 D97 -0.00143 0.00001 0.00003 0.00007 0.00010 -0.00133 D98 3.14148 0.00000 -0.00004 0.00011 0.00007 3.14155 D99 3.13807 0.00000 0.00011 -0.00002 0.00009 3.13816 D100 -0.00221 0.00000 0.00005 0.00001 0.00006 -0.00215 D101 -0.00031 0.00000 -0.00006 0.00010 0.00004 -0.00027 D102 -3.14123 0.00000 -0.00012 0.00013 0.00001 -3.14123 D103 3.13996 0.00000 0.00000 0.00007 0.00007 3.14003 D104 -0.00096 0.00000 -0.00006 0.00010 0.00003 -0.00092 D105 0.00109 -0.00000 0.00004 -0.00014 -0.00010 0.00099 D106 -3.14087 -0.00001 0.00010 -0.00021 -0.00012 -3.14099 D107 -3.14117 -0.00000 0.00010 -0.00017 -0.00006 -3.14124 D108 0.00005 -0.00001 0.00016 -0.00024 -0.00008 -0.00003 D109 -0.00014 -0.00000 0.00001 0.00001 0.00002 -0.00013 D110 -3.14146 -0.00001 0.00009 -0.00022 -0.00013 -3.14158 D111 -3.14137 0.00000 -0.00005 0.00008 0.00004 -3.14133 D112 0.00051 -0.00000 0.00003 -0.00014 -0.00011 0.00040 Item Value Threshold Converged? Maximum Force 0.006620 0.000002 NO RMS Force 0.000526 0.000001 NO Maximum Displacement 0.086659 0.000006 NO RMS Displacement 0.013058 0.000004 NO Predicted change in Energy=-5.035842D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.688676 5.297223 7.295753 2 9 0 -1.143398 7.897301 3.779970 3 9 0 3.810160 9.714312 3.896942 4 8 0 3.132253 5.682641 4.876949 5 1 0 3.380473 5.427517 3.963288 6 7 0 5.367070 7.371813 0.978525 7 7 0 4.519712 5.985278 2.532963 8 7 0 5.012906 7.103005 3.117772 9 7 0 2.009228 7.554925 8.466096 10 7 0 -0.419176 9.351978 15.455038 11 6 0 4.751909 6.196761 1.251978 12 6 0 5.508247 7.915034 2.175668 13 6 0 4.928199 7.269875 4.560265 14 6 0 3.520633 6.995661 5.051860 15 6 0 2.374472 8.047610 4.904238 16 6 0 1.033576 7.528410 4.548039 17 6 0 0.074600 8.362185 4.112615 18 6 0 0.268068 9.794167 4.224321 19 6 0 1.545113 10.219320 4.196710 20 6 0 2.581482 9.400280 4.365211 21 6 0 3.021752 7.627232 6.280842 22 6 0 2.269411 6.940709 7.350743 23 6 0 1.055340 5.498487 8.876457 24 6 0 1.318503 6.752372 9.347838 25 6 0 0.939699 7.295938 10.665316 26 6 0 0.272608 6.512348 11.614109 27 6 0 -0.078840 7.036389 12.845216 28 6 0 0.236328 8.364707 13.149073 29 6 0 0.903894 9.157712 12.211660 30 6 0 1.249652 8.622408 10.982715 31 6 0 -0.125164 8.912473 14.423415 32 1 0 4.467858 5.478568 0.496398 33 1 0 5.955283 8.871374 2.402375 34 1 0 0.831723 6.471427 4.654232 35 1 0 -0.585200 10.411943 4.496965 36 1 0 3.626855 8.432288 6.683226 37 1 0 0.534771 4.686908 9.361621 38 1 0 0.023562 5.480662 11.396727 39 1 0 -0.595104 6.421085 13.572461 40 1 0 1.148496 10.186703 12.447496 41 1 0 1.766790 9.230309 10.251519 42 1 0 5.262705 8.272875 4.805390 43 1 0 5.589875 6.545786 5.041006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.209778 0.000000 3 F 5.963496 5.277589 0.000000 4 O 2.843075 4.938550 4.204086 0.000000 5 H 3.739583 5.157407 4.308787 0.980550 0.000000 6 N 7.598808 7.107069 4.053200 4.800565 4.078684 7 N 5.583221 6.105872 4.033558 2.740603 1.911751 8 N 5.636212 6.242556 2.978696 2.940918 2.487367 9 N 2.563138 5.658273 5.365023 4.201025 5.165410 10 N 9.351899 11.787612 12.312926 11.746175 12.723955 11 C 6.835187 6.636055 4.500655 4.003501 3.134290 12 C 6.903429 6.842403 3.013915 4.233893 3.729712 13 C 4.676405 6.153602 2.768624 2.417648 2.479137 14 C 3.357948 4.917707 2.967949 1.380383 1.914083 15 C 3.708678 3.696212 2.419450 2.483557 2.960120 16 C 3.599623 2.337783 3.593259 2.814158 3.203687 17 C 4.704424 1.345470 3.978589 4.136835 4.423050 18 C 5.627996 2.405782 3.558085 5.053131 5.368690 19 C 5.818223 3.576806 2.339942 4.854193 5.136575 20 C 5.120573 4.059088 1.351865 3.792897 4.072196 21 C 2.869857 4.865776 3.265037 2.400950 3.215352 22 C 1.743940 5.031179 4.689938 2.906353 3.872863 23 C 1.714715 6.046730 7.082216 4.510382 5.436038 24 C 2.542742 6.194593 6.685335 4.941949 5.916109 25 C 3.988706 7.218651 7.739442 6.396499 7.373300 26 C 4.704250 8.080650 9.073120 7.365820 8.328910 27 C 6.078269 9.168050 10.117667 8.696955 9.666642 28 C 6.766101 9.481678 10.009777 9.165582 10.143539 29 C 6.299634 8.767750 8.825571 8.416631 9.385278 30 C 4.984304 7.624435 7.612925 7.033263 8.001255 31 C 8.195341 10.740126 11.266603 10.591392 11.569298 32 H 7.347651 6.936736 5.471544 4.584181 3.633777 33 H 7.411049 7.296428 2.746967 4.925550 4.574522 34 H 3.015089 2.588156 4.467759 2.442176 2.839591 35 H 6.258122 2.673779 4.490646 6.027449 6.391860 36 H 3.736356 5.609851 3.072550 3.326834 4.060470 37 H 2.443724 6.654149 8.115766 5.277373 6.147236 38 H 4.429926 8.075700 9.407916 7.225805 8.156451 39 H 6.773166 9.918302 11.129571 9.489489 10.446463 40 H 7.123150 9.253116 8.967696 9.029676 9.980650 41 H 4.920551 7.219907 6.692553 6.583042 7.523766 42 H 5.275424 6.498515 2.238952 3.354588 3.513971 43 H 4.675697 6.982391 3.809964 2.609951 2.700641 6 7 8 9 10 6 N 0.000000 7 N 2.248726 0.000000 8 N 2.184963 1.354457 0.000000 9 N 8.208066 6.630867 6.150682 0.000000 10 N 15.715315 14.237532 13.666512 7.613925 0.000000 11 C 1.354233 1.318924 2.090594 7.836479 15.440933 12 C 1.322184 2.197457 1.338773 7.207101 14.613036 13 C 3.609967 2.434544 1.454582 4.884380 12.313637 14 C 4.488082 2.892037 2.445220 3.775464 11.371034 15 C 4.982325 3.805024 3.323413 3.614274 10.992053 16 C 5.616504 4.312183 4.249906 4.037793 11.153408 17 C 6.230056 5.282424 5.192506 4.831899 11.396230 18 C 6.511744 5.953554 5.565995 5.102793 11.260410 19 C 5.750858 5.435384 4.785511 5.053915 11.461267 20 C 4.831544 4.333140 3.570071 4.533218 11.488713 21 C 5.803475 4.357350 3.774192 2.409516 9.948899 22 C 7.098345 5.402565 5.046896 1.299603 8.872559 23 C 9.191175 7.244223 7.169328 2.303744 7.765392 24 C 9.317725 7.568269 7.251571 1.377919 6.861149 25 C 10.650882 8.981619 8.578675 2.459173 5.386583 26 C 11.824037 10.039069 9.747156 3.743367 4.826469 27 C 13.060965 11.339933 10.979686 4.879098 3.505560 28 C 13.245097 11.692342 11.181887 5.072395 2.592656 29 C 12.218539 10.808129 10.188455 4.221367 3.508241 30 C 10.890405 9.436422 8.850311 2.837225 4.828968 31 C 14.604907 13.096801 12.549562 6.472110 1.159247 32 H 2.150675 2.099295 3.131688 8.594894 16.206397 33 H 2.149890 3.226061 2.127674 7.353442 14.533985 34 H 5.906851 4.282217 4.499099 4.134101 11.248099 35 H 7.553233 7.036532 6.647559 5.536028 11.010470 36 H 6.057769 4.899973 4.049765 2.562247 9.703653 37 H 10.041719 8.012246 8.054618 3.346865 7.733216 38 H 11.860373 9.951699 9.801360 4.102930 5.626099 39 H 13.966339 12.174637 11.883405 5.843209 3.487862 40 H 12.540226 11.283397 10.558723 4.849604 3.492802 41 H 10.119508 8.813905 8.121148 2.460370 5.645340 42 H 3.932899 3.308937 2.068587 4.949882 12.118714 43 H 4.151592 2.783829 2.083799 5.056742 12.346476 11 12 13 14 15 11 C 0.000000 12 C 2.092299 0.000000 13 C 3.482444 2.537516 0.000000 14 C 4.073499 3.615016 1.515949 0.000000 15 C 4.734644 4.157308 2.691600 1.562713 0.000000 16 C 5.144250 5.079400 3.903213 2.592895 1.481367 17 C 5.894873 5.785864 4.995093 3.824227 2.452557 18 C 6.471552 5.931913 5.310530 4.369855 2.819519 19 C 5.927560 5.010067 4.502962 3.876330 2.429970 20 C 4.966439 3.945378 3.175492 2.671270 1.470755 21 C 5.507192 4.808113 2.592804 1.469068 1.578204 22 C 6.626552 6.182295 3.868368 2.617907 2.687314 23 C 8.502052 8.400516 6.063528 4.790276 4.900680 24 C 8.811352 8.387238 6.018187 4.833631 4.747452 25 C 10.215286 9.660696 7.292493 6.185650 5.984447 26 C 11.293250 10.884099 8.485581 7.338008 7.197029 27 C 12.587465 12.075878 9.683252 8.584536 8.372601 28 C 12.908576 12.182404 9.847839 8.844535 8.523469 29 C 11.987038 11.111501 8.848887 7.923668 7.536136 30 C 10.622467 9.808164 7.523890 6.555814 6.208341 31 C 14.305512 13.518044 11.203407 10.236798 9.879823 32 H 1.080456 3.136674 4.464942 4.893980 5.514643 33 H 3.150410 1.079733 2.876837 4.057782 4.445235 34 H 5.197945 5.486087 4.174621 2.768242 2.219669 35 H 7.535412 6.982340 6.346193 5.369986 3.809935 36 H 5.980116 4.911748 2.748029 2.176358 2.209353 37 H 9.264459 9.316339 7.001924 5.728852 5.877676 38 H 11.215436 11.001630 8.601974 7.401490 7.366710 39 H 13.432616 13.014210 10.604103 9.479982 9.306023 40 H 12.419495 11.387641 9.219678 8.396738 7.935962 41 H 9.955154 8.997101 6.799131 5.925037 5.510124 42 H 4.147035 2.665292 1.085352 2.174129 2.898690 43 H 3.896247 3.176739 1.092353 2.117610 3.551478 16 17 18 19 20 16 C 0.000000 17 C 1.343283 0.000000 18 C 2.413390 1.449304 0.000000 19 C 2.761539 2.370323 1.346240 0.000000 20 C 2.435845 2.725052 2.350933 1.331645 0.000000 21 C 2.639169 3.731898 4.062962 3.639091 2.647108 22 C 3.118947 4.162122 4.682106 4.606714 3.880758 23 C 4.780823 5.644184 6.380834 6.665296 6.156659 24 C 4.870471 5.616614 6.050319 6.213308 5.782137 25 C 6.122412 6.695010 6.941084 7.124293 6.842151 26 C 7.179192 7.728745 8.085748 8.389202 8.137418 27 C 8.385863 8.834002 9.057898 9.357613 9.196509 28 C 8.678294 9.037905 9.038560 9.235654 9.150322 29 C 7.835976 8.180166 8.037844 8.110338 8.027447 30 C 6.530587 6.974721 6.929099 6.977627 6.794866 31 C 10.038992 10.327406 10.244683 10.444288 10.427432 32 H 5.693148 6.379106 7.082375 6.686514 5.822882 33 H 5.534494 6.145456 6.042802 4.948353 3.938908 34 H 1.081311 2.107498 3.397518 3.842519 3.423941 35 H 3.307236 2.187366 1.088139 2.159975 3.326965 36 H 3.478665 4.385370 4.379770 3.702687 2.720847 37 H 5.611908 6.424288 7.248936 7.635750 7.167218 38 H 7.219275 7.833522 8.373143 8.752727 8.446809 39 H 9.236826 9.680137 9.975493 10.339817 10.185271 40 H 8.335536 8.599556 8.279484 8.260377 8.245923 41 H 5.996978 6.426763 6.236283 6.139054 5.944849 42 H 4.301858 5.234916 5.253415 4.240239 2.941726 43 H 4.687049 5.880432 6.288131 5.528815 4.201817 21 22 23 24 25 21 C 0.000000 22 C 1.477166 0.000000 23 C 3.890443 2.425238 0.000000 24 C 3.615647 2.219929 1.365167 0.000000 25 C 4.865009 3.588971 2.538546 1.474688 0.000000 26 C 6.102827 4.727261 3.022469 2.507487 1.399725 27 C 7.283802 5.976008 4.404833 3.776888 2.420073 28 C 7.448157 6.307283 5.209726 4.268503 2.793931 29 C 6.480917 5.514367 4.953427 3.762849 2.420468 30 C 5.122335 4.130283 3.772660 2.484874 1.398691 31 C 8.823628 7.722986 6.619488 5.701902 4.227343 32 H 6.337805 7.345276 9.048263 9.480981 10.915934 33 H 5.019562 6.465251 8.792016 8.615646 9.793584 34 H 2.962764 3.091658 4.338641 4.727137 6.068328 35 H 4.893560 5.323750 6.783316 6.367693 7.076959 36 H 1.084517 2.124391 4.475504 3.905222 4.936511 37 H 4.931711 3.483134 1.079368 2.209200 2.944592 38 H 6.306281 4.852377 2.723351 2.737163 2.160901 39 H 8.228252 6.869150 5.062371 4.649632 3.401834 40 H 6.934522 6.145715 5.894096 4.629408 3.402395 41 H 4.462181 3.729530 4.040229 2.675402 2.144085 42 H 2.759653 4.148891 6.478637 6.205038 7.347212 43 H 3.049915 4.064029 6.030715 6.069275 7.336193 26 27 28 29 30 26 C 0.000000 27 C 1.383387 0.000000 28 C 2.405964 1.398602 0.000000 29 C 2.784517 2.422224 1.397585 0.000000 30 C 2.409487 2.783749 2.405482 1.384343 0.000000 31 C 3.716319 2.452050 1.433412 2.451726 3.716540 32 H 11.927796 13.251135 13.650122 12.786137 11.410671 33 H 11.077628 12.199620 12.184198 11.037237 9.789136 34 H 6.982419 8.260783 8.723608 8.020976 6.697095 35 H 8.160662 9.019094 8.928889 7.956570 6.973812 36 H 6.265041 7.324672 7.301193 6.205186 4.916588 37 H 2.911128 4.246412 5.287728 5.314796 4.315920 38 H 1.083353 2.128120 3.381375 3.867789 3.397834 39 H 2.143920 1.083519 2.155969 3.404100 3.867264 40 H 3.868152 3.404264 2.154978 1.083639 2.145422 41 H 3.387705 3.866122 3.389307 2.142898 1.082415 42 H 8.623177 9.731382 9.741147 8.639155 7.374694 43 H 8.454592 9.658194 9.884821 8.955381 7.645508 31 32 33 34 35 31 C 0.000000 32 H 15.061519 0.000000 33 H 13.471411 4.166091 0.000000 34 H 10.114904 5.612025 6.089456 0.000000 35 H 10.049599 8.116411 7.038365 4.190473 0.000000 36 H 8.615030 6.907140 4.892858 3.971719 5.142001 37 H 6.626664 9.730779 9.763340 5.043035 7.595738 38 H 4.578240 11.771531 11.295159 6.862651 8.502637 39 H 2.674319 14.053659 13.178858 9.031787 9.914215 40 H 2.673972 13.267006 11.213374 8.639363 8.140478 41 H 4.591865 10.795078 8.904009 6.309945 6.327954 42 H 11.042854 5.196859 2.571448 4.785568 6.234479 43 H 11.237992 4.801181 3.536137 4.774425 7.305800 36 37 38 39 40 36 H 0.000000 37 H 5.546409 0.000000 38 H 6.626681 2.243444 0.000000 39 H 8.326549 4.692032 2.449686 0.000000 40 H 6.515140 6.336169 4.951406 4.299484 0.000000 41 H 4.102364 4.790854 4.290711 4.949640 2.473721 42 H 2.495533 7.481427 8.870783 10.705353 8.887702 43 H 3.179501 6.904869 8.515487 10.538275 9.372205 41 42 43 41 H 0.000000 42 H 6.542050 0.000000 43 H 6.998006 1.773526 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): 0.3190896 0.0637099 0.0615541 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 2858.4600543263 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.86D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.012342 -0.007752 0.004766 Rot= 1.000000 0.000153 -0.000024 -0.000465 Ang= 0.06 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=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= 36185187. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2029. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 2237 2152. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 37. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2493 2420. Error on total polarization charges = 0.01027 SCF Done: E(RCAM-B3LYP) = -1754.11937774 A.U. after 11 cycles NFock= 11 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 0.000183812 0.000009916 -0.000089653 2 9 0.000572051 0.000290030 0.000166972 3 9 0.000738710 0.000157748 -0.000186936 4 8 0.000214007 0.000499915 0.000402134 5 1 0.000077071 -0.000173131 -0.000671640 6 7 -0.000283459 -0.000219865 0.001166197 7 7 -0.000160878 -0.000048088 -0.000127093 8 7 -0.000269496 0.000198058 0.001141926 9 7 -0.000107100 -0.000355676 -0.000289756 10 7 0.001124976 -0.001463455 -0.003758270 11 6 0.000138496 0.000038772 -0.000537875 12 6 0.000415832 0.000032088 -0.000985966 13 6 0.000140053 -0.000127654 -0.000308970 14 6 -0.000277573 -0.000351202 0.000029640 15 6 -0.000426303 0.000553083 -0.000386895 16 6 0.000445970 -0.000445048 0.000134181 17 6 -0.000881493 0.000273632 -0.000252623 18 6 0.000359476 -0.000943764 0.000086913 19 6 0.000184872 0.000705616 -0.000165066 20 6 -0.000909712 -0.000418381 0.000328243 21 6 0.000270316 -0.000143323 0.000156817 22 6 -0.000119169 0.000114307 0.000316418 23 6 0.000040787 0.000117898 -0.000127673 24 6 0.000031766 0.000119467 0.000142372 25 6 -0.000014507 -0.000125101 0.000017151 26 6 0.000081006 0.000422756 0.000062877 27 6 0.000221619 0.000113723 -0.000408981 28 6 0.000028359 0.000330234 0.000192015 29 6 -0.000110355 -0.000632524 -0.000236122 30 6 0.000027040 0.000072250 0.000063003 31 6 -0.001256600 0.001369502 0.003983621 32 1 -0.000006014 -0.000050538 -0.000113129 33 1 -0.000094366 0.000197953 -0.000060245 34 1 -0.000113630 -0.000025292 0.000086896 35 1 -0.000120709 0.000084940 -0.000048328 36 1 -0.000001031 0.000124815 0.000096598 37 1 -0.000088543 -0.000018966 0.000151079 38 1 -0.000029919 -0.000183730 -0.000119935 39 1 -0.000061233 0.000040871 0.000165833 40 1 -0.000025143 0.000097564 0.000128391 41 1 0.000035313 -0.000065998 -0.000160769 42 1 -0.000101110 0.000077990 -0.000016439 43 1 0.000126814 -0.000251387 0.000033087 ------------------------------------------------------------------- Cartesian Forces: Max 0.003983621 RMS 0.000624370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004184695 RMS 0.000321161 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= -5.45D-05 DEPred=-5.04D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 4.55D-02 DXNew= 5.0454D-01 1.3663D-01 Trust test= 1.08D+00 RLast= 4.55D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 1 0 Eigenvalues --- 0.00498 0.00948 0.01040 0.01100 0.01163 Eigenvalues --- 0.01438 0.01577 0.01631 0.01639 0.01667 Eigenvalues --- 0.01748 0.01803 0.01866 0.01897 0.02034 Eigenvalues --- 0.02097 0.02115 0.02123 0.02172 0.02178 Eigenvalues --- 0.02185 0.02208 0.02209 0.02231 0.02235 Eigenvalues --- 0.02240 0.02273 0.02343 0.02398 0.02492 Eigenvalues --- 0.02515 0.02554 0.02566 0.02592 0.02715 Eigenvalues --- 0.02923 0.03380 0.04587 0.05259 0.05679 Eigenvalues --- 0.06478 0.09164 0.09284 0.11117 0.12599 Eigenvalues --- 0.13022 0.15776 0.15984 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16034 Eigenvalues --- 0.16120 0.17544 0.17990 0.20310 0.20793 Eigenvalues --- 0.22000 0.22661 0.22968 0.23167 0.23419 Eigenvalues --- 0.23641 0.23987 0.24197 0.24503 0.24578 Eigenvalues --- 0.24859 0.24993 0.24998 0.24999 0.25000 Eigenvalues --- 0.28469 0.29654 0.30278 0.30412 0.31291 Eigenvalues --- 0.33076 0.33244 0.33491 0.34401 0.34930 Eigenvalues --- 0.35000 0.35240 0.35248 0.35353 0.35436 Eigenvalues --- 0.35470 0.35479 0.35615 0.35650 0.35796 Eigenvalues --- 0.35911 0.35982 0.36011 0.39830 0.40346 Eigenvalues --- 0.41385 0.42116 0.42751 0.45995 0.46120 Eigenvalues --- 0.47045 0.47783 0.48010 0.48482 0.48748 Eigenvalues --- 0.49954 0.50992 0.51379 0.51996 0.53956 Eigenvalues --- 0.54849 0.55549 0.57084 0.58580 0.59812 Eigenvalues --- 0.62334 0.64924 1.33679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-7.10359402D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.84485 -0.40657 0.08630 -0.52457 Iteration 1 RMS(Cart)= 0.01849352 RMS(Int)= 0.00007454 Iteration 2 RMS(Cart)= 0.00014694 RMS(Int)= 0.00000993 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000993 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29557 -0.00005 -0.00052 -0.00009 -0.00060 3.29496 R2 3.24034 0.00017 -0.00050 0.00089 0.00039 3.24073 R3 2.54257 -0.00066 0.00209 -0.00208 0.00000 2.54257 R4 2.55465 0.00077 -0.00170 0.00231 0.00061 2.55527 R5 1.85297 0.00069 -0.00027 0.00174 0.00147 1.85444 R6 2.60854 -0.00036 -0.00110 -0.00058 -0.00168 2.60686 R7 2.55913 -0.00035 0.00010 -0.00092 -0.00083 2.55830 R8 2.49857 -0.00061 0.00108 -0.00146 -0.00038 2.49819 R9 2.55955 0.00042 -0.00154 0.00185 0.00031 2.55986 R10 2.49241 0.00013 0.00018 0.00017 0.00034 2.49275 R11 2.52992 0.00046 -0.00107 0.00134 0.00027 2.53019 R12 2.74876 -0.00051 0.00112 -0.00211 -0.00099 2.74777 R13 2.45589 -0.00038 0.00057 -0.00093 -0.00036 2.45554 R14 2.60389 -0.00019 -0.00066 -0.00026 -0.00092 2.60297 R15 2.19066 -0.00418 0.00104 -0.00426 -0.00321 2.18745 R16 2.04177 0.00011 -0.00022 0.00053 0.00031 2.04208 R17 2.04040 0.00012 -0.00008 0.00045 0.00037 2.04077 R18 2.86473 -0.00018 -0.00027 -0.00048 -0.00075 2.86398 R19 2.05102 0.00004 0.00003 -0.00010 -0.00008 2.05094 R20 2.06425 0.00026 0.00002 0.00094 0.00096 2.06521 R21 2.95310 -0.00000 0.00482 -0.00063 0.00420 2.95730 R22 2.77614 0.00020 -0.00188 0.00072 -0.00117 2.77496 R23 2.79938 -0.00013 -0.00261 0.00041 -0.00221 2.79717 R24 2.77932 -0.00006 -0.00376 0.00169 -0.00207 2.77726 R25 2.98237 0.00023 0.00300 0.00092 0.00393 2.98631 R26 2.53844 0.00023 -0.00004 0.00053 0.00048 2.53891 R27 2.04338 0.00006 -0.00018 0.00029 0.00011 2.04349 R28 2.73879 -0.00034 -0.00273 -0.00053 -0.00326 2.73553 R29 2.54403 0.00013 0.00355 -0.00093 0.00263 2.54666 R30 2.05629 0.00013 0.00003 0.00047 0.00050 2.05679 R31 2.51644 -0.00002 0.00390 -0.00130 0.00261 2.51905 R32 2.79144 0.00006 -0.00021 0.00025 0.00004 2.79148 R33 2.04944 0.00013 -0.00007 0.00048 0.00042 2.04986 R34 2.57979 -0.00005 0.00033 -0.00021 0.00012 2.57991 R35 2.03971 0.00012 -0.00022 0.00053 0.00031 2.04002 R36 2.78676 -0.00008 0.00025 -0.00037 -0.00012 2.78663 R37 2.64510 -0.00022 0.00016 -0.00068 -0.00051 2.64458 R38 2.64314 -0.00015 -0.00057 -0.00022 -0.00079 2.64235 R39 2.61422 -0.00001 0.00044 -0.00020 0.00024 2.61447 R40 2.04724 0.00021 -0.00029 0.00083 0.00055 2.04779 R41 2.64297 -0.00012 -0.00021 -0.00024 -0.00045 2.64253 R42 2.04755 0.00012 -0.00022 0.00049 0.00027 2.04782 R43 2.64105 -0.00011 -0.00006 -0.00027 -0.00033 2.64073 R44 2.70876 0.00020 -0.00015 0.00067 0.00052 2.70927 R45 2.61603 0.00003 0.00057 -0.00010 0.00048 2.61650 R46 2.04778 0.00012 -0.00031 0.00051 0.00020 2.04798 R47 2.04547 0.00009 0.00003 0.00030 0.00033 2.04580 A1 1.55411 -0.00009 -0.00075 0.00012 -0.00063 1.55348 A2 1.86955 0.00005 -0.00053 0.00089 0.00035 1.86991 A3 1.79483 0.00065 -0.00296 0.00426 0.00130 1.79613 A4 1.79561 0.00010 -0.00144 0.00206 0.00062 1.79623 A5 1.90861 -0.00024 0.00066 -0.00103 -0.00037 1.90824 A6 2.09629 -0.00002 0.00193 -0.00102 0.00091 2.09720 A7 2.27815 0.00026 -0.00261 0.00206 -0.00055 2.27760 A8 1.95441 0.00021 -0.00067 0.00111 0.00043 1.95484 A9 1.99898 -0.00031 0.00240 -0.00343 -0.00103 1.99794 A10 2.15913 0.00011 -0.00120 0.00134 0.00014 2.15927 A11 2.12508 0.00021 -0.00120 0.00209 0.00090 2.12597 A12 1.92671 -0.00019 0.00134 -0.00184 -0.00051 1.92620 A13 2.21207 0.00002 -0.00114 0.00053 -0.00062 2.21145 A14 2.14440 0.00017 -0.00019 0.00133 0.00113 2.14553 A15 1.93361 -0.00043 0.00209 -0.00398 -0.00189 1.93172 A16 1.88814 0.00015 -0.00237 0.00182 -0.00055 1.88758 A17 1.90193 0.00010 0.00184 -0.00102 0.00082 1.90275 A18 1.96069 0.00004 -0.00178 0.00091 -0.00087 1.95981 A19 1.87529 0.00014 0.00110 0.00036 0.00146 1.87675 A20 1.90339 0.00001 -0.00077 0.00191 0.00114 1.90453 A21 1.97383 -0.00018 0.00261 -0.00327 -0.00068 1.97315 A22 2.00642 0.00013 0.00117 -0.00181 -0.00065 2.00578 A23 2.00357 0.00022 -0.00047 0.00343 0.00296 2.00654 A24 2.12776 -0.00005 -0.00443 0.00303 -0.00140 2.12635 A25 2.10462 -0.00004 -0.00065 0.00045 -0.00020 2.10442 A26 2.03832 -0.00010 -0.00025 -0.00210 -0.00234 2.03598 A27 2.15376 -0.00010 -0.00096 0.00102 0.00007 2.15383 A28 1.94081 0.00020 0.00197 0.00075 0.00269 1.94350 A29 2.08016 -0.00003 -0.00086 -0.00036 -0.00121 2.07896 A30 2.10242 -0.00012 0.00003 0.00006 0.00010 2.10251 A31 2.10204 -0.00026 -0.00183 -0.00035 -0.00224 2.09980 A32 2.08055 0.00020 0.00115 0.00066 0.00185 2.08239 A33 2.10053 0.00005 0.00067 -0.00033 0.00037 2.10090 A34 2.10825 0.00009 -0.00191 0.00109 -0.00080 2.10745 A35 2.07292 -0.00006 -0.00069 -0.00030 -0.00098 2.07194 A36 2.08633 -0.00003 0.00249 -0.00095 0.00151 2.08784 A37 2.02315 0.00046 0.00554 0.00106 0.00658 2.02973 A38 2.06643 -0.00022 -0.00202 -0.00047 -0.00250 2.06393 A39 2.17693 -0.00021 -0.00267 -0.00013 -0.00282 2.17411 A40 2.14293 -0.00054 -0.00933 0.00029 -0.00905 2.13388 A41 2.05841 -0.00017 -0.00274 0.00121 -0.00154 2.05687 A42 2.11839 -0.00004 -0.00289 -0.00049 -0.00338 2.11501 A43 2.09730 0.00021 0.00635 -0.00063 0.00569 2.10298 A44 2.18839 0.00006 0.00042 0.00058 0.00100 2.18939 A45 2.02645 0.00006 -0.00040 0.00137 0.00097 2.02741 A46 2.14919 0.00010 -0.00195 0.00029 -0.00166 2.14753 A47 1.93343 -0.00002 -0.00230 0.00004 -0.00226 1.93117 A48 1.93953 -0.00009 0.00155 -0.00130 0.00023 1.93977 A49 1.98864 -0.00000 0.00093 -0.00054 0.00038 1.98902 A50 2.19537 0.00016 -0.00059 0.00116 0.00057 2.19594 A51 2.09893 -0.00016 -0.00037 -0.00058 -0.00095 2.09798 A52 1.93362 -0.00002 0.00075 -0.00024 0.00051 1.93413 A53 2.09930 0.00013 -0.00176 0.00156 -0.00020 2.09910 A54 2.25026 -0.00012 0.00100 -0.00132 -0.00031 2.24995 A55 1.99395 -0.00011 -0.00026 -0.00043 -0.00069 1.99326 A56 2.07804 -0.00006 0.00006 -0.00033 -0.00027 2.07777 A57 2.21120 0.00017 0.00020 0.00076 0.00096 2.21216 A58 2.11959 0.00014 0.00010 0.00068 0.00077 2.12036 A59 2.08906 -0.00007 0.00005 -0.00036 -0.00031 2.08875 A60 2.07454 -0.00007 -0.00015 -0.00032 -0.00046 2.07407 A61 2.10859 0.00007 0.00007 0.00027 0.00034 2.10892 A62 2.10211 -0.00012 0.00026 -0.00087 -0.00061 2.10150 A63 2.07249 0.00005 -0.00033 0.00060 0.00027 2.07276 A64 2.08963 0.00015 -0.00022 0.00085 0.00062 2.09025 A65 2.09813 0.00007 -0.00021 0.00077 0.00056 2.09869 A66 2.09542 -0.00022 0.00044 -0.00162 -0.00118 2.09424 A67 2.09533 -0.00032 0.00038 -0.00177 -0.00139 2.09394 A68 2.09354 0.00005 0.00009 0.00030 0.00038 2.09392 A69 2.09432 0.00027 -0.00047 0.00147 0.00101 2.09532 A70 2.08902 0.00025 -0.00047 0.00153 0.00106 2.09008 A71 2.09513 -0.00024 0.00057 -0.00179 -0.00122 2.09392 A72 2.09903 -0.00001 -0.00010 0.00026 0.00016 2.09919 A73 2.10927 -0.00007 0.00039 -0.00056 -0.00017 2.10910 A74 2.07738 -0.00012 0.00042 -0.00112 -0.00070 2.07669 A75 2.09654 0.00019 -0.00081 0.00168 0.00087 2.09740 A76 3.13814 0.00031 -0.00743 0.02400 0.01657 3.15471 A77 3.14154 0.00001 0.00050 0.00042 0.00092 3.14246 D1 0.00931 0.00004 0.00118 -0.00105 0.00013 0.00943 D2 3.12670 0.00003 -0.00083 0.00082 -0.00001 3.12669 D3 -0.00833 -0.00004 -0.00056 0.00035 -0.00021 -0.00854 D4 3.13742 -0.00001 -0.00018 0.00032 0.00013 3.13755 D5 -0.81090 -0.00001 -0.00521 -0.00079 -0.00599 -0.81689 D6 1.74314 -0.00017 -0.00776 -0.00273 -0.01049 1.73265 D7 2.96361 0.00001 -0.00698 -0.00176 -0.00874 2.95487 D8 -0.00876 0.00004 -0.00012 0.00185 0.00173 -0.00702 D9 3.13376 0.00000 -0.00091 0.00101 0.00011 3.13387 D10 0.00799 -0.00002 0.00109 -0.00218 -0.00110 0.00689 D11 -3.13643 0.00009 -0.00258 0.00546 0.00288 -3.13355 D12 -0.00043 0.00003 0.00150 -0.00068 0.00082 0.00039 D13 3.12520 0.00003 0.00066 -0.00011 0.00054 3.12574 D14 0.00582 -0.00005 -0.00085 -0.00076 -0.00161 0.00421 D15 -3.13668 -0.00001 -0.00007 0.00005 -0.00002 -3.13670 D16 -0.00505 -0.00001 -0.00170 0.00191 0.00021 -0.00484 D17 3.13925 -0.00011 0.00179 -0.00538 -0.00359 3.13566 D18 -3.12847 0.00000 -0.00080 0.00130 0.00050 -3.12797 D19 0.01582 -0.00010 0.00270 -0.00599 -0.00329 0.01253 D20 -0.86371 -0.00004 0.00987 -0.00203 0.00784 -0.85587 D21 -3.01999 0.00009 0.01234 -0.00182 0.01052 -3.00947 D22 1.19595 -0.00006 0.01357 -0.00456 0.00901 1.20495 D23 2.25807 -0.00005 0.00887 -0.00136 0.00751 2.26558 D24 0.10179 0.00008 0.01133 -0.00115 0.01018 0.11197 D25 -1.96546 -0.00007 0.01257 -0.00389 0.00867 -1.95679 D26 -0.00754 -0.00002 -0.00145 0.00143 -0.00002 -0.00755 D27 -3.12640 -0.00002 0.00043 -0.00034 0.00009 -3.12631 D28 0.00089 -0.00001 0.00101 -0.00117 -0.00015 0.00073 D29 -3.13961 -0.00000 0.00089 -0.00094 -0.00005 -3.13966 D30 1.14196 -0.00003 0.00995 -0.00228 0.00767 1.14963 D31 -1.36606 0.00008 0.01035 0.00187 0.01221 -1.35384 D32 -2.67316 0.00005 0.01201 -0.00017 0.01184 -2.66132 D33 -3.02726 -0.00012 0.00717 -0.00214 0.00503 -3.02224 D34 0.74790 -0.00001 0.00757 0.00201 0.00957 0.75748 D35 -0.55920 -0.00004 0.00923 -0.00003 0.00920 -0.55001 D36 -0.93386 0.00001 0.00587 0.00100 0.00687 -0.92699 D37 2.84131 0.00013 0.00627 0.00515 0.01142 2.85273 D38 1.53420 0.00009 0.00793 0.00311 0.01104 1.54524 D39 -0.03892 0.00020 0.00071 0.00412 0.00482 -0.03410 D40 -2.56790 0.00013 -0.00136 0.00455 0.00320 -2.56470 D41 2.45830 -0.00002 0.00072 -0.00053 0.00018 2.45848 D42 -0.07067 -0.00008 -0.00135 -0.00011 -0.00144 -0.07212 D43 0.09937 -0.00002 -0.00342 0.00326 -0.00016 0.09920 D44 2.66820 0.00001 0.00022 0.00420 0.00442 2.67262 D45 -2.35804 0.00004 -0.00661 0.00353 -0.00308 -2.36112 D46 0.21079 0.00007 -0.00297 0.00448 0.00151 0.21230 D47 -2.88136 0.00007 0.00492 0.00212 0.00706 -2.87430 D48 0.27327 0.00009 0.00526 0.00344 0.00869 0.28196 D49 -0.28064 0.00005 0.00585 0.00199 0.00785 -0.27279 D50 2.87398 0.00006 0.00619 0.00331 0.00948 2.88347 D51 2.28639 0.00008 0.00776 0.00275 0.01051 2.29691 D52 -0.84217 0.00010 0.00809 0.00407 0.01215 -0.83002 D53 0.07557 -0.00003 -0.00797 -0.00412 -0.01210 0.06347 D54 3.07473 -0.00001 -0.00280 -0.00345 -0.00626 3.06847 D55 -2.48298 -0.00001 -0.00933 -0.00283 -0.01215 -2.49514 D56 0.51618 0.00001 -0.00416 -0.00217 -0.00631 0.50986 D57 1.24151 -0.00008 -0.01094 -0.00345 -0.01439 1.22711 D58 -2.04252 -0.00006 -0.00578 -0.00279 -0.00855 -2.05107 D59 -0.20101 -0.00010 -0.00253 -0.00273 -0.00525 -0.20626 D60 -2.55861 -0.00004 0.00020 -0.00095 -0.00075 -2.55936 D61 2.31223 0.00005 0.00015 -0.00169 -0.00154 2.31069 D62 -0.04537 0.00011 0.00289 0.00009 0.00296 -0.04241 D63 3.13500 0.00004 0.00175 -0.00083 0.00088 3.13589 D64 -0.19833 0.00005 0.00102 -0.00178 -0.00078 -0.19911 D65 -0.01977 0.00002 0.00141 -0.00215 -0.00076 -0.02053 D66 2.93008 0.00003 0.00068 -0.00310 -0.00243 2.92766 D67 -2.83829 0.00006 -0.00815 0.00122 -0.00696 -2.84526 D68 0.48920 -0.00004 -0.01245 -0.00132 -0.01379 0.47541 D69 0.49115 0.00003 -0.00729 0.00199 -0.00534 0.48581 D70 -2.46454 -0.00007 -0.01159 -0.00054 -0.01217 -2.47671 D71 -0.26031 -0.00003 0.00854 -0.00219 0.00633 -0.25399 D72 2.68213 0.00008 0.01332 0.00050 0.01377 2.69590 D73 2.74013 0.00004 0.00303 0.00320 0.00624 2.74637 D74 -0.25405 0.00003 -0.00236 0.00238 0.00002 -0.25403 D75 -0.11411 0.00008 0.01184 0.00188 0.01372 -0.10039 D76 3.00188 0.00008 0.00974 0.00385 0.01360 3.01548 D77 1.22109 0.00005 0.01309 0.00154 0.01463 1.23572 D78 -1.94610 0.00005 0.01098 0.00352 0.01450 -1.93160 D79 -2.70682 0.00001 0.00888 0.00027 0.00914 -2.69768 D80 0.40917 0.00001 0.00678 0.00224 0.00902 0.41818 D81 0.00613 0.00004 -0.00011 0.00036 0.00025 0.00638 D82 -3.13666 0.00003 0.00002 0.00012 0.00013 -3.13652 D83 -3.14007 0.00001 -0.00053 0.00041 -0.00013 -3.14020 D84 0.00032 -0.00000 -0.00040 0.00016 -0.00025 0.00007 D85 -3.10814 -0.00004 -0.00501 -0.00212 -0.00713 -3.11527 D86 0.03342 -0.00003 -0.00507 -0.00185 -0.00693 0.02649 D87 0.03471 -0.00003 -0.00514 -0.00186 -0.00701 0.02770 D88 -3.10692 -0.00002 -0.00521 -0.00159 -0.00680 -3.11373 D89 -3.13946 -0.00000 -0.00020 -0.00017 -0.00038 -3.13984 D90 0.00428 -0.00001 -0.00042 -0.00024 -0.00066 0.00362 D91 0.00217 -0.00001 -0.00014 -0.00044 -0.00058 0.00159 D92 -3.13728 -0.00001 -0.00036 -0.00051 -0.00086 -3.13814 D93 3.14019 0.00000 0.00010 0.00011 0.00021 3.14040 D94 -0.00153 0.00000 0.00017 0.00023 0.00040 -0.00113 D95 -0.00144 0.00001 0.00004 0.00037 0.00041 -0.00102 D96 3.14002 0.00001 0.00011 0.00049 0.00060 3.14062 D97 -0.00133 0.00000 0.00014 0.00020 0.00033 -0.00099 D98 3.14155 0.00000 -0.00001 0.00009 0.00008 -3.14155 D99 3.13816 0.00001 0.00036 0.00026 0.00061 3.13877 D100 -0.00215 0.00000 0.00021 0.00015 0.00036 -0.00179 D101 -0.00027 0.00000 -0.00004 0.00013 0.00008 -0.00019 D102 -3.14123 0.00000 -0.00022 0.00014 -0.00008 -3.14131 D103 3.14003 0.00000 0.00010 0.00023 0.00034 3.14037 D104 -0.00092 0.00000 -0.00007 0.00025 0.00017 -0.00075 D105 0.00099 -0.00000 -0.00006 -0.00019 -0.00025 0.00075 D106 -3.14099 -0.00000 0.00005 -0.00028 -0.00022 -3.14121 D107 -3.14124 -0.00000 0.00012 -0.00021 -0.00008 -3.14132 D108 -0.00003 -0.00000 0.00023 -0.00029 -0.00006 -0.00009 D109 -0.00013 0.00000 0.00006 -0.00006 -0.00000 -0.00013 D110 -3.14158 -0.00000 -0.00001 -0.00018 -0.00019 3.14141 D111 -3.14133 0.00000 -0.00005 0.00002 -0.00003 -3.14136 D112 0.00040 -0.00000 -0.00012 -0.00010 -0.00022 0.00018 Item Value Threshold Converged? Maximum Force 0.004185 0.000002 NO RMS Force 0.000321 0.000001 NO Maximum Displacement 0.092174 0.000006 NO RMS Displacement 0.018487 0.000004 NO Predicted change in Energy=-3.553318D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.711121 5.279514 7.308412 2 9 0 -1.136132 7.891677 3.791591 3 9 0 3.821264 9.708105 3.919819 4 8 0 3.136376 5.673029 4.873254 5 1 0 3.375289 5.424584 3.954450 6 7 0 5.347844 7.402849 0.976446 7 7 0 4.494497 6.005775 2.516711 8 7 0 5.005344 7.109146 3.113877 9 7 0 2.014589 7.545043 8.467864 10 7 0 -0.432707 9.387945 15.433326 11 6 0 4.721424 6.231323 1.236996 12 6 0 5.504332 7.928062 2.179485 13 6 0 4.932577 7.257910 4.558471 14 6 0 3.527073 6.983546 5.054638 15 6 0 2.380661 8.039214 4.912048 16 6 0 1.040008 7.520050 4.559763 17 6 0 0.083478 8.355014 4.120476 18 6 0 0.279055 9.785501 4.225076 19 6 0 1.555645 10.216711 4.202906 20 6 0 2.588410 9.391953 4.376472 21 6 0 3.033690 7.612576 6.286397 22 6 0 2.281785 6.926392 7.356850 23 6 0 1.071554 5.486171 8.886134 24 6 0 1.325986 6.744021 9.351894 25 6 0 0.940417 7.293383 10.664926 26 6 0 0.267537 6.515326 11.613782 27 6 0 -0.089629 7.045253 12.840863 28 6 0 0.224902 8.374291 13.141110 29 6 0 0.897827 9.161555 12.202948 30 6 0 1.249653 8.620628 10.977911 31 6 0 -0.142767 8.927933 14.411447 32 1 0 4.423893 5.527344 0.473039 33 1 0 5.962067 8.877463 2.414781 34 1 0 0.834627 6.464387 4.672682 35 1 0 -0.577658 10.405140 4.483368 36 1 0 3.639641 8.417584 6.688193 37 1 0 0.554141 4.674118 9.374232 38 1 0 0.018109 5.482843 11.399202 39 1 0 -0.610457 6.434163 13.568618 40 1 0 1.141895 10.191463 12.435804 41 1 0 1.770949 9.224444 10.246022 42 1 0 5.271216 8.257147 4.812935 43 1 0 5.595474 6.525423 5.025782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224775 0.000000 3 F 5.962188 5.281253 0.000000 4 O 2.848894 4.934239 4.202373 0.000000 5 H 3.746941 5.144510 4.306813 0.981329 0.000000 6 N 7.604478 7.085615 4.038328 4.802913 4.083259 7 N 5.588831 6.073378 4.016117 2.740165 1.912459 8 N 5.638580 6.228112 2.967520 2.941238 2.490259 9 N 2.563015 5.649312 5.350479 4.205242 5.169020 10 N 9.353579 11.758555 12.278421 11.749641 12.726888 11 C 6.843242 6.602552 4.482838 4.005801 3.138067 12 C 6.907181 6.833445 3.005001 4.236600 3.735067 13 C 4.674827 6.149715 2.765203 2.416045 2.480136 14 C 3.358705 4.915839 2.966072 1.379491 1.914109 15 C 3.715749 3.693917 2.417654 2.484238 2.956783 16 C 3.609081 2.337473 3.596178 2.811498 3.195453 17 C 4.719201 1.345472 3.980221 4.132784 4.410329 18 C 5.644617 2.403588 3.556180 5.049440 5.355137 19 C 5.834745 3.580590 2.339198 4.857274 5.131989 20 C 5.126214 4.057724 1.352188 3.791761 4.066608 21 C 2.869997 4.867172 3.257638 2.401949 3.215894 22 C 1.743620 5.032395 4.681998 2.910239 3.876532 23 C 1.714923 6.051008 7.074596 4.516814 5.443574 24 C 2.543409 6.188385 6.672305 4.948005 5.922243 25 C 3.989466 7.205049 7.721828 6.402440 7.379126 26 C 4.706100 8.065438 9.056483 7.373901 8.337459 27 C 6.080176 9.148820 10.098064 8.704762 9.674738 28 C 6.768077 9.460382 9.987247 9.172292 10.149899 29 C 6.299855 8.746457 8.800877 8.420530 9.388317 30 C 4.984097 7.607005 7.590286 7.036682 8.003876 31 C 8.197620 10.716433 11.242619 10.598316 11.575792 32 H 7.358184 6.893238 5.451808 4.587027 3.637355 33 H 7.413731 7.297384 2.745568 4.929200 4.580870 34 H 3.019807 2.587928 4.473087 2.442237 2.837606 35 H 6.284221 2.666073 4.489317 6.028179 6.380555 36 H 3.735150 5.610248 3.059791 3.328642 4.062177 37 H 2.443915 6.661500 8.109608 5.284370 6.155983 38 H 4.431952 8.062908 9.394573 7.235175 8.166908 39 H 6.775922 9.899037 11.111173 9.498812 10.456465 40 H 7.123301 9.230430 8.940618 9.032516 9.982212 41 H 4.918903 7.203267 6.667725 6.583583 7.523080 42 H 5.269533 6.498524 2.237251 3.352438 3.514960 43 H 4.674493 6.978854 3.807944 2.607106 2.699782 6 7 8 9 10 6 N 0.000000 7 N 2.247762 0.000000 8 N 2.184531 1.354621 0.000000 9 N 8.200741 6.628387 6.148155 0.000000 10 N 15.695756 14.232194 13.657751 7.609415 0.000000 11 C 1.353795 1.319106 2.091379 7.831876 15.429359 12 C 1.321983 2.197424 1.338917 7.201994 14.596026 13 C 3.608927 2.434859 1.454056 4.886763 12.312018 14 C 4.485830 2.886697 2.442870 3.775315 11.365657 15 C 4.969717 3.786926 3.314726 3.608607 10.974125 16 C 5.604582 4.289590 4.240674 4.027864 11.130692 17 C 6.205246 5.248625 5.175924 4.825456 11.371630 18 C 6.474816 5.913948 5.543956 5.102253 11.237862 19 C 5.719146 5.404820 4.769000 5.053544 11.435153 20 C 4.809489 4.307909 3.556251 4.525466 11.462163 21 C 5.796108 4.350436 3.769051 2.408719 9.941537 22 C 7.094877 5.400979 5.045195 1.299414 8.868888 23 C 9.193664 7.249556 7.171311 2.302872 7.768679 24 C 9.314372 7.569953 7.251472 1.377432 6.860550 25 C 10.644436 8.982361 8.577640 2.458506 5.386121 26 C 11.821596 10.044079 9.749247 3.742900 4.830238 27 C 13.055970 11.343845 10.980760 4.878590 3.510951 28 C 13.235078 11.692611 11.180279 5.072461 2.591177 29 C 12.203690 10.803618 10.183089 4.220322 3.500988 30 C 10.876922 9.431774 8.844932 2.835902 4.823882 31 C 14.593558 13.096868 12.547754 6.472460 1.157546 32 H 2.150494 2.100114 3.132764 8.590290 16.195709 33 H 2.149549 3.226568 2.128614 7.348316 14.513313 34 H 5.908637 4.272374 4.498941 4.118681 11.222512 35 H 7.511579 6.996350 6.626387 5.547622 10.998058 36 H 6.047453 4.893757 4.043870 2.563075 9.695513 37 H 10.047307 8.020306 8.058202 3.346135 7.739939 38 H 11.862813 9.960429 9.806324 4.102602 5.632691 39 H 13.964329 12.181490 11.886734 5.843167 3.497651 40 H 12.521312 11.276006 10.551078 4.848678 3.479964 41 H 10.101357 8.804532 8.111923 2.457965 5.638347 42 H 3.931201 3.308264 2.067702 4.946840 12.108103 43 H 4.150701 2.788839 2.084315 5.070532 12.363251 11 12 13 14 15 11 C 0.000000 12 C 2.092882 0.000000 13 C 3.482911 2.536845 0.000000 14 C 4.070222 3.614992 1.515552 0.000000 15 C 4.717377 4.151695 2.692160 1.564937 0.000000 16 C 5.123907 5.075665 3.901386 2.591955 1.480198 17 C 5.859613 5.773680 4.990915 3.822555 2.450176 18 C 6.426153 5.910840 5.306141 4.369067 2.817480 19 C 5.890848 4.992421 4.503842 3.881408 2.434138 20 C 4.939195 3.933488 3.175277 2.672344 1.469662 21 C 5.500251 4.803158 2.591773 1.468447 1.580285 22 C 6.624770 6.180069 3.868789 2.618050 2.687974 23 C 8.508003 8.401874 6.064258 4.790831 4.901545 24 C 8.811551 8.384747 6.020671 4.834104 4.743638 25 C 10.213219 9.655818 7.295710 6.185637 5.977137 26 C 11.295816 10.882362 8.490668 7.339358 7.190325 27 C 12.588028 12.072146 9.688436 8.585431 8.363994 28 C 12.904223 12.174922 9.852421 8.844746 8.513345 29 C 11.977407 11.100054 8.851051 7.921805 7.524339 30 C 10.613548 9.797664 7.525299 6.553765 6.197735 31 C 14.300288 13.509639 11.208444 10.237101 9.868946 32 H 1.080621 3.137316 4.465913 4.890385 5.494459 33 H 3.150941 1.079929 2.877188 4.060169 4.445838 34 H 5.192827 5.492223 4.175634 2.768516 2.219819 35 H 7.485984 6.959482 6.346132 5.374242 3.812221 36 H 5.972063 4.903585 2.748134 2.176611 2.209725 37 H 9.273929 9.319706 7.002731 5.729806 5.879722 38 H 11.222827 11.003677 8.608046 7.403947 7.362055 39 H 13.436480 13.012867 10.610680 9.482026 9.298343 40 H 12.406008 11.373034 9.221029 8.394130 7.922981 41 H 9.941158 8.982637 6.797895 5.920816 5.497982 42 H 4.146514 2.664150 1.085312 2.173135 2.900453 43 H 3.899405 3.174446 1.092863 2.118724 3.555211 16 17 18 19 20 16 C 0.000000 17 C 1.343535 0.000000 18 C 2.413158 1.447579 0.000000 19 C 2.768611 2.374865 1.347633 0.000000 20 C 2.436219 2.723134 2.347535 1.333024 0.000000 21 C 2.639052 3.734458 4.069233 3.647885 2.648069 22 C 3.117393 4.165048 4.689717 4.615283 3.880163 23 C 4.780706 5.649606 6.390442 6.674202 6.155732 24 C 4.862976 5.613097 6.052350 6.214853 5.775819 25 C 6.110181 6.685149 6.936838 7.119132 6.831144 26 C 7.166964 7.718028 8.080047 8.383350 8.126506 27 C 8.371268 8.819897 9.048573 9.347693 9.182854 28 C 8.662197 9.021763 9.027188 9.222629 9.134588 29 C 7.818762 8.163335 8.026122 8.096095 8.010299 30 C 6.515201 6.960957 6.920966 6.967194 6.779838 31 C 10.021815 10.309389 10.231106 10.428800 10.410349 32 H 5.667703 6.335512 7.027756 6.642959 5.791458 33 H 5.538067 6.143302 6.033103 4.940398 3.936305 34 H 1.081368 2.107991 3.396883 3.849739 3.425513 35 H 3.308538 2.184448 1.088405 2.159895 3.325953 36 H 3.477624 4.386727 4.385394 3.708981 2.720025 37 H 5.613779 6.432144 7.260560 7.646304 7.167554 38 H 7.209190 7.825183 8.369531 8.749868 8.438384 39 H 9.222942 9.666364 9.966167 10.330354 10.172356 40 H 8.317383 8.581228 8.265916 8.243327 8.227057 41 H 5.981035 6.412938 6.228349 6.127821 5.928568 42 H 4.302386 5.234663 5.253866 4.244701 2.945459 43 H 4.686014 5.877847 6.287571 5.533800 4.204882 21 22 23 24 25 21 C 0.000000 22 C 1.477187 0.000000 23 C 3.889757 2.424377 0.000000 24 C 3.614957 2.219688 1.365231 0.000000 25 C 4.863660 3.588498 2.539156 1.474623 0.000000 26 C 6.102179 4.727329 3.024181 2.507738 1.399453 27 C 7.282719 5.975963 4.406695 3.777249 2.420179 28 C 7.446919 6.307523 5.211803 4.269464 2.794962 29 C 6.478181 5.513254 4.953775 3.762486 2.420205 30 C 5.119498 4.128900 3.772542 2.484232 1.398272 31 C 8.822499 7.723468 6.621887 5.703138 4.228648 32 H 6.330560 7.343896 9.056491 9.482162 10.914580 33 H 5.016447 6.463374 8.791837 8.612106 9.787296 34 H 2.959441 3.084229 4.331998 4.713242 6.050240 35 H 4.908275 5.341817 6.804448 6.382022 7.085142 36 H 1.084737 2.124742 4.474282 3.905012 4.935994 37 H 4.931271 3.482431 1.079531 2.209240 2.945446 38 H 6.306368 4.852698 2.724935 2.737258 2.160526 39 H 8.227953 6.869746 5.064929 4.650439 3.402191 40 H 6.931432 6.144576 5.894479 4.629173 3.402274 41 H 4.457720 3.726837 4.038953 2.673940 2.143423 42 H 2.755555 4.144769 6.473517 6.201334 7.343735 43 H 3.055125 4.071264 6.037236 6.082069 7.352500 26 27 28 29 30 26 C 0.000000 27 C 1.383516 0.000000 28 C 2.406304 1.398364 0.000000 29 C 2.783327 2.420897 1.397412 0.000000 30 C 2.408564 2.783177 2.406290 1.384594 0.000000 31 C 3.716981 2.452355 1.433686 2.452526 3.717855 32 H 11.931788 13.252886 13.646123 12.776204 11.401602 33 H 11.073798 12.193573 12.174662 11.024312 9.777526 34 H 6.964413 8.240802 8.702515 7.998976 6.676640 35 H 8.166261 9.020795 8.928883 7.957103 6.978727 36 H 6.265070 7.324350 7.300854 6.203512 4.914768 37 H 2.913378 4.249029 5.290468 5.315717 4.316302 38 H 1.083642 2.128642 3.381934 3.866889 3.397040 39 H 2.144492 1.083661 2.155154 3.402741 3.866834 40 H 3.867066 3.402846 2.154169 1.083744 2.145830 41 H 3.386789 3.865725 3.390363 2.143795 1.082592 42 H 8.621036 9.729079 9.738455 8.634627 7.369668 43 H 8.472825 9.678125 9.905550 8.973784 7.661845 31 32 33 34 35 31 C 0.000000 32 H 15.056481 0.000000 33 H 13.460741 4.166490 0.000000 34 H 10.092963 5.603381 6.100139 0.000000 35 H 10.046792 8.055504 7.027152 4.190457 0.000000 36 H 8.614855 6.899034 4.885407 3.968043 5.157252 37 H 6.629793 9.743419 9.764617 5.038681 7.618802 38 H 4.579099 11.781085 11.294862 6.846619 8.509566 39 H 2.673571 14.059203 13.174820 9.012594 9.915216 40 H 2.673954 13.252670 11.197391 8.616935 8.139028 41 H 4.593582 10.780439 8.888994 6.289414 6.333892 42 H 11.040498 5.196583 2.571617 4.787168 6.239536 43 H 11.260114 4.805854 3.533244 4.774314 7.311223 36 37 38 39 40 36 H 0.000000 37 H 5.545147 0.000000 38 H 6.627353 2.245411 0.000000 39 H 8.326917 4.695414 2.450810 0.000000 40 H 6.513096 6.337174 4.950610 4.297826 0.000000 41 H 4.098924 4.790210 4.289738 4.949385 2.475072 42 H 2.490857 7.476251 8.869657 10.704174 8.882623 43 H 3.188913 6.910238 8.533139 10.559449 9.390561 41 42 43 41 H 0.000000 42 H 6.534980 0.000000 43 H 7.011605 1.774631 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): 0.3198258 0.0637891 0.0616514 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 2859.4932442172 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.024170 -0.014557 0.011264 Rot= 1.000000 0.000313 0.000037 -0.000729 Ang= 0.09 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=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= 36039468. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2815. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2846 554. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2815. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3406 2665. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11940062 A.U. after 11 cycles NFock= 11 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 0.000066947 0.000104522 -0.000019374 2 9 0.000502608 0.000252764 0.000080492 3 9 0.000630016 0.000071018 0.000004734 4 8 0.000064635 -0.000129123 0.000220028 5 1 -0.000034363 0.000193223 -0.000121085 6 7 0.000123463 0.000051949 0.000610476 7 7 0.000041880 -0.000312713 0.000055832 8 7 -0.000083922 0.000101933 0.000379574 9 7 0.000073704 -0.000060989 -0.000272338 10 7 -0.000225713 -0.000473682 0.000088747 11 6 -0.000091509 0.000137286 -0.000054873 12 6 0.000134639 0.000030282 -0.000966841 13 6 0.000222844 -0.000011094 -0.000354534 14 6 -0.000192290 0.000086223 0.000125199 15 6 -0.000071441 0.000077193 -0.000044825 16 6 0.000417144 -0.000095892 0.000113917 17 6 -0.000892521 -0.000139017 -0.000243698 18 6 0.000116040 -0.000067819 0.000099076 19 6 0.000217710 -0.000167103 -0.000231613 20 6 -0.000791799 0.000066714 0.000290776 21 6 -0.000020957 -0.000174783 -0.000129001 22 6 -0.000043499 0.000319626 0.000102809 23 6 -0.000046546 -0.000177558 0.000049407 24 6 -0.000091041 -0.000121290 0.000042808 25 6 -0.000079621 -0.000238628 0.000006985 26 6 -0.000080810 -0.000023248 0.000151658 27 6 0.000094920 -0.000150613 -0.000325951 28 6 -0.000259699 -0.000441969 0.000175706 29 6 0.000056351 -0.000093264 -0.000197761 30 6 0.000050961 0.000420619 0.000248661 31 6 0.000485740 0.000986943 -0.000217904 32 1 0.000009307 -0.000005334 0.000032360 33 1 -0.000062666 -0.000005796 0.000006328 34 1 -0.000030358 0.000037273 0.000086320 35 1 -0.000071152 -0.000016521 0.000044171 36 1 0.000047607 -0.000085979 -0.000013500 37 1 -0.000021958 0.000045922 0.000099275 38 1 -0.000008814 -0.000017184 -0.000024132 39 1 -0.000022000 -0.000024015 0.000015389 40 1 0.000008798 0.000064350 0.000022391 41 1 -0.000021008 -0.000032766 0.000025019 42 1 0.000057439 0.000031045 0.000042159 43 1 -0.000179065 -0.000012506 -0.000002870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000986943 RMS 0.000240339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001156286 RMS 0.000139801 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= -2.29D-05 DEPred=-3.55D-05 R= 6.44D-01 TightC=F SS= 1.41D+00 RLast= 7.33D-02 DXNew= 5.0454D-01 2.2001D-01 Trust test= 6.44D-01 RLast= 7.33D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00263 0.01019 0.01041 0.01102 0.01176 Eigenvalues --- 0.01440 0.01582 0.01617 0.01636 0.01658 Eigenvalues --- 0.01751 0.01803 0.01859 0.01975 0.02047 Eigenvalues --- 0.02115 0.02123 0.02136 0.02173 0.02178 Eigenvalues --- 0.02208 0.02209 0.02231 0.02235 0.02240 Eigenvalues --- 0.02260 0.02340 0.02398 0.02481 0.02499 Eigenvalues --- 0.02537 0.02555 0.02585 0.02671 0.02837 Eigenvalues --- 0.03079 0.04340 0.04799 0.05427 0.05687 Eigenvalues --- 0.06489 0.09150 0.09268 0.10964 0.12475 Eigenvalues --- 0.12900 0.15796 0.15939 0.15992 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16049 Eigenvalues --- 0.16266 0.17561 0.17952 0.20375 0.20863 Eigenvalues --- 0.22006 0.22709 0.22939 0.23184 0.23481 Eigenvalues --- 0.23720 0.23993 0.24194 0.24501 0.24612 Eigenvalues --- 0.24858 0.24981 0.24997 0.25000 0.25777 Eigenvalues --- 0.29099 0.29977 0.30401 0.30535 0.31288 Eigenvalues --- 0.33034 0.33229 0.33383 0.34491 0.34926 Eigenvalues --- 0.34997 0.35242 0.35254 0.35367 0.35425 Eigenvalues --- 0.35475 0.35479 0.35625 0.35654 0.35799 Eigenvalues --- 0.35915 0.35993 0.36017 0.39472 0.40340 Eigenvalues --- 0.41319 0.42129 0.42743 0.45982 0.46291 Eigenvalues --- 0.47064 0.47672 0.48067 0.48542 0.49018 Eigenvalues --- 0.50073 0.50862 0.51533 0.52111 0.54119 Eigenvalues --- 0.54813 0.55868 0.57666 0.58606 0.59898 Eigenvalues --- 0.62492 0.64938 1.32252 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-6.61360414D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.57184 1.18115 -0.30111 -0.19051 -0.26137 Iteration 1 RMS(Cart)= 0.00501912 RMS(Int)= 0.00002497 Iteration 2 RMS(Cart)= 0.00002456 RMS(Int)= 0.00000921 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000921 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29496 0.00002 -0.00016 0.00003 -0.00014 3.29483 R2 3.24073 0.00003 -0.00044 0.00053 0.00009 3.24082 R3 2.54257 -0.00056 0.00140 -0.00163 -0.00023 2.54235 R4 2.55527 0.00059 -0.00140 0.00182 0.00042 2.55569 R5 1.85444 0.00006 -0.00065 0.00096 0.00031 1.85476 R6 2.60686 -0.00008 -0.00017 -0.00030 -0.00047 2.60639 R7 2.55830 -0.00003 0.00032 -0.00050 -0.00019 2.55811 R8 2.49819 -0.00054 0.00079 -0.00109 -0.00030 2.49789 R9 2.55986 0.00013 -0.00122 0.00136 0.00014 2.56000 R10 2.49275 -0.00003 0.00002 0.00003 0.00005 2.49280 R11 2.53019 0.00042 -0.00076 0.00101 0.00024 2.53043 R12 2.74777 -0.00006 0.00104 -0.00128 -0.00025 2.74752 R13 2.45554 -0.00021 0.00050 -0.00065 -0.00016 2.45538 R14 2.60297 0.00022 -0.00026 0.00021 -0.00005 2.60292 R15 2.18745 -0.00005 0.00158 -0.00220 -0.00062 2.18683 R16 2.04208 -0.00002 -0.00025 0.00029 0.00004 2.04212 R17 2.04077 -0.00003 -0.00020 0.00025 0.00005 2.04082 R18 2.86398 0.00024 0.00015 -0.00012 0.00003 2.86401 R19 2.05094 0.00006 -0.00000 0.00004 0.00004 2.05098 R20 2.06521 -0.00010 -0.00025 0.00034 0.00010 2.06531 R21 2.95730 -0.00002 0.00247 -0.00154 0.00093 2.95824 R22 2.77496 -0.00006 -0.00087 0.00043 -0.00046 2.77451 R23 2.79717 -0.00012 -0.00095 0.00026 -0.00070 2.79647 R24 2.77726 -0.00013 -0.00152 0.00076 -0.00075 2.77651 R25 2.98631 -0.00014 0.00061 0.00034 0.00097 2.98727 R26 2.53891 0.00027 -0.00021 0.00049 0.00026 2.53918 R27 2.04349 -0.00002 -0.00014 0.00014 -0.00000 2.04349 R28 2.73553 -0.00003 -0.00083 -0.00002 -0.00085 2.73467 R29 2.54666 0.00009 0.00146 -0.00070 0.00076 2.54742 R30 2.05679 0.00006 -0.00015 0.00031 0.00016 2.05695 R31 2.51905 -0.00022 0.00174 -0.00114 0.00061 2.51966 R32 2.79148 -0.00003 -0.00019 0.00018 -0.00002 2.79146 R33 2.04986 -0.00004 -0.00015 0.00020 0.00004 2.04990 R34 2.57991 -0.00004 0.00021 -0.00020 0.00001 2.57992 R35 2.04002 0.00002 -0.00025 0.00033 0.00008 2.04010 R36 2.78663 -0.00004 0.00022 -0.00027 -0.00005 2.78658 R37 2.64458 -0.00001 0.00025 -0.00035 -0.00010 2.64448 R38 2.64235 0.00029 -0.00021 0.00024 0.00003 2.64239 R39 2.61447 -0.00021 0.00028 -0.00037 -0.00009 2.61438 R40 2.04779 0.00002 -0.00035 0.00048 0.00012 2.04791 R41 2.64253 0.00017 -0.00005 0.00008 0.00003 2.64255 R42 2.04782 0.00003 -0.00023 0.00031 0.00008 2.04790 R43 2.64073 0.00001 0.00004 -0.00010 -0.00006 2.64067 R44 2.70927 0.00002 -0.00025 0.00036 0.00011 2.70939 R45 2.61650 -0.00027 0.00030 -0.00037 -0.00007 2.61643 R46 2.04798 0.00007 -0.00028 0.00037 0.00009 2.04807 R47 2.04580 -0.00005 -0.00006 0.00009 0.00003 2.04583 A1 1.55348 0.00012 -0.00046 0.00051 0.00005 1.55353 A2 1.86991 -0.00034 -0.00041 -0.00024 -0.00066 1.86925 A3 1.79613 0.00018 -0.00261 0.00303 0.00041 1.79655 A4 1.79623 -0.00010 -0.00135 0.00141 0.00006 1.79629 A5 1.90824 -0.00007 0.00062 -0.00066 -0.00005 1.90820 A6 2.09720 -0.00039 0.00069 -0.00098 -0.00029 2.09692 A7 2.27760 0.00046 -0.00131 0.00165 0.00035 2.27795 A8 1.95484 0.00002 -0.00062 0.00072 0.00010 1.95494 A9 1.99794 0.00004 0.00219 -0.00241 -0.00022 1.99772 A10 2.15927 0.00000 -0.00100 0.00109 0.00009 2.15935 A11 2.12597 -0.00004 -0.00118 0.00132 0.00014 2.12611 A12 1.92620 -0.00005 0.00115 -0.00137 -0.00021 1.92599 A13 2.21145 0.00004 -0.00070 0.00066 -0.00004 2.21141 A14 2.14553 0.00001 -0.00045 0.00070 0.00025 2.14578 A15 1.93172 -0.00005 0.00208 -0.00265 -0.00057 1.93116 A16 1.88758 0.00014 -0.00064 0.00123 0.00059 1.88817 A17 1.90275 -0.00006 0.00004 -0.00027 -0.00023 1.90252 A18 1.95981 0.00004 -0.00038 0.00051 0.00013 1.95994 A19 1.87675 -0.00009 -0.00016 -0.00008 -0.00024 1.87651 A20 1.90453 0.00002 -0.00097 0.00128 0.00031 1.90484 A21 1.97315 -0.00013 0.00139 -0.00169 -0.00031 1.97285 A22 2.00578 0.00004 0.00109 -0.00116 -0.00007 2.00570 A23 2.00654 -0.00007 -0.00162 0.00206 0.00044 2.00697 A24 2.12635 0.00005 -0.00146 0.00068 -0.00078 2.12558 A25 2.10442 0.00021 -0.00019 0.00097 0.00078 2.10520 A26 2.03598 -0.00006 0.00007 -0.00078 -0.00070 2.03528 A27 2.15383 -0.00001 0.00086 -0.00111 -0.00025 2.15358 A28 1.94350 0.00009 0.00033 0.00063 0.00093 1.94443 A29 2.07896 -0.00010 -0.00022 0.00008 -0.00014 2.07882 A30 2.10251 0.00001 -0.00072 0.00055 -0.00016 2.10235 A31 2.09980 0.00000 -0.00031 -0.00012 -0.00047 2.09933 A32 2.08239 0.00000 0.00009 0.00030 0.00041 2.08280 A33 2.10090 -0.00001 0.00022 -0.00019 0.00006 2.10095 A34 2.10745 0.00017 -0.00111 0.00108 -0.00001 2.10743 A35 2.07194 0.00000 -0.00023 -0.00002 -0.00024 2.07170 A36 2.08784 -0.00017 0.00126 -0.00098 0.00025 2.08809 A37 2.02973 0.00008 0.00157 0.00026 0.00181 2.03154 A38 2.06393 -0.00009 -0.00059 -0.00023 -0.00082 2.06311 A39 2.17411 0.00001 -0.00098 0.00031 -0.00068 2.17342 A40 2.13388 -0.00001 -0.00311 0.00081 -0.00231 2.13157 A41 2.05687 -0.00020 -0.00073 -0.00005 -0.00079 2.05608 A42 2.11501 0.00017 -0.00130 0.00072 -0.00059 2.11443 A43 2.10298 0.00003 0.00245 -0.00078 0.00163 2.10462 A44 2.18939 -0.00007 -0.00003 0.00006 0.00003 2.18942 A45 2.02741 -0.00001 -0.00053 0.00061 0.00008 2.02750 A46 2.14753 -0.00004 -0.00093 0.00041 -0.00053 2.14700 A47 1.93117 -0.00001 -0.00078 0.00043 -0.00036 1.93081 A48 1.93977 0.00006 0.00088 -0.00058 0.00029 1.94005 A49 1.98902 -0.00006 0.00064 -0.00067 -0.00003 1.98899 A50 2.19594 -0.00019 -0.00060 0.00048 -0.00011 2.19582 A51 2.09798 0.00024 -0.00006 0.00019 0.00013 2.09811 A52 1.93413 -0.00015 0.00049 -0.00059 -0.00010 1.93402 A53 2.09910 0.00019 -0.00122 0.00146 0.00024 2.09934 A54 2.24995 -0.00003 0.00074 -0.00088 -0.00014 2.24981 A55 1.99326 0.00007 -0.00003 0.00001 -0.00002 1.99324 A56 2.07777 0.00002 0.00008 -0.00010 -0.00002 2.07774 A57 2.21216 -0.00009 -0.00005 0.00009 0.00004 2.21220 A58 2.12036 -0.00008 -0.00008 0.00012 0.00004 2.12040 A59 2.08875 0.00001 0.00009 -0.00014 -0.00004 2.08871 A60 2.07407 0.00007 -0.00001 0.00002 0.00001 2.07408 A61 2.10892 -0.00008 -0.00003 -0.00001 -0.00004 2.10889 A62 2.10150 0.00002 0.00033 -0.00042 -0.00009 2.10141 A63 2.07276 0.00006 -0.00030 0.00043 0.00013 2.07289 A64 2.09025 0.00003 -0.00031 0.00047 0.00015 2.09041 A65 2.09869 -0.00002 -0.00028 0.00034 0.00006 2.09876 A66 2.09424 -0.00001 0.00059 -0.00081 -0.00022 2.09402 A67 2.09394 0.00003 0.00062 -0.00084 -0.00022 2.09372 A68 2.09392 0.00020 -0.00001 0.00033 0.00032 2.09424 A69 2.09532 -0.00024 -0.00061 0.00051 -0.00010 2.09523 A70 2.09008 -0.00001 -0.00060 0.00077 0.00017 2.09025 A71 2.09392 -0.00000 0.00070 -0.00093 -0.00022 2.09369 A72 2.09919 0.00002 -0.00010 0.00015 0.00005 2.09924 A73 2.10910 -0.00004 0.00034 -0.00041 -0.00007 2.10902 A74 2.07669 0.00001 0.00044 -0.00055 -0.00011 2.07658 A75 2.09740 0.00003 -0.00078 0.00096 0.00018 2.09759 A76 3.15471 -0.00116 -0.01131 -0.00652 -0.01783 3.13688 A77 3.14246 -0.00004 -0.00045 -0.00013 -0.00057 3.14189 D1 0.00943 -0.00000 -0.00103 0.00134 0.00032 0.00975 D2 3.12669 -0.00002 -0.00158 0.00125 -0.00033 3.12637 D3 -0.00854 0.00001 0.00151 -0.00178 -0.00027 -0.00881 D4 3.13755 0.00001 0.00048 -0.00045 0.00003 3.13758 D5 -0.81689 -0.00003 -0.00270 0.00044 -0.00226 -0.81915 D6 1.73265 -0.00007 -0.00173 -0.00250 -0.00423 1.72842 D7 2.95487 -0.00013 -0.00207 -0.00173 -0.00380 2.95107 D8 -0.00702 -0.00007 -0.00116 0.00079 -0.00037 -0.00739 D9 3.13387 0.00001 -0.00035 0.00049 0.00014 3.13401 D10 0.00689 0.00004 0.00078 -0.00055 0.00023 0.00713 D11 -3.13355 0.00004 -0.00241 0.00324 0.00082 -3.13273 D12 0.00039 -0.00004 -0.00047 0.00029 -0.00018 0.00020 D13 3.12574 0.00002 -0.00034 0.00099 0.00065 3.12639 D14 0.00421 0.00007 0.00104 -0.00069 0.00035 0.00455 D15 -3.13670 -0.00001 0.00024 -0.00040 -0.00016 -3.13685 D16 -0.00484 -0.00001 -0.00022 0.00019 -0.00004 -0.00488 D17 3.13566 0.00000 0.00283 -0.00343 -0.00060 3.13506 D18 -3.12797 -0.00006 -0.00040 -0.00057 -0.00097 -3.12894 D19 0.01253 -0.00005 0.00265 -0.00419 -0.00153 0.01099 D20 -0.85587 0.00002 0.00564 -0.00486 0.00078 -0.85509 D21 -3.00947 -0.00009 0.00520 -0.00461 0.00059 -3.00888 D22 1.20495 -0.00015 0.00670 -0.00668 0.00001 1.20497 D23 2.26558 0.00009 0.00583 -0.00402 0.00180 2.26738 D24 0.11197 -0.00002 0.00539 -0.00377 0.00162 0.11359 D25 -1.95679 -0.00009 0.00689 -0.00585 0.00104 -1.95575 D26 -0.00755 0.00000 0.00024 -0.00051 -0.00027 -0.00782 D27 -3.12631 0.00002 0.00077 -0.00043 0.00033 -3.12598 D28 0.00073 0.00000 0.00097 -0.00091 0.00006 0.00079 D29 -3.13966 -0.00001 0.00032 -0.00033 -0.00002 -3.13967 D30 1.14963 -0.00020 0.00018 -0.00428 -0.00411 1.14553 D31 -1.35384 -0.00015 -0.00193 -0.00033 -0.00227 -1.35611 D32 -2.66132 -0.00022 -0.00101 -0.00163 -0.00263 -2.66396 D33 -3.02224 -0.00003 0.00057 -0.00423 -0.00366 -3.02590 D34 0.75748 0.00002 -0.00154 -0.00028 -0.00182 0.75565 D35 -0.55001 -0.00005 -0.00062 -0.00157 -0.00219 -0.55220 D36 -0.92699 -0.00005 -0.00096 -0.00240 -0.00336 -0.93035 D37 2.85273 0.00000 -0.00307 0.00155 -0.00152 2.85120 D38 1.54524 -0.00007 -0.00215 0.00026 -0.00189 1.54335 D39 -0.03410 -0.00003 -0.00179 0.00238 0.00057 -0.03353 D40 -2.56470 -0.00009 -0.00418 0.00448 0.00030 -2.56440 D41 2.45848 -0.00014 0.00042 -0.00180 -0.00139 2.45710 D42 -0.07212 -0.00020 -0.00197 0.00031 -0.00165 -0.07377 D43 0.09920 -0.00007 -0.00249 0.00212 -0.00037 0.09883 D44 2.67262 -0.00008 -0.00159 0.00213 0.00054 2.67316 D45 -2.36112 -0.00003 -0.00237 0.00075 -0.00161 -2.36273 D46 0.21230 -0.00004 -0.00146 0.00077 -0.00070 0.21160 D47 -2.87430 0.00002 -0.00001 0.00294 0.00295 -2.87136 D48 0.28196 0.00003 -0.00030 0.00363 0.00333 0.28529 D49 -0.27279 0.00005 0.00230 0.00055 0.00286 -0.26994 D50 2.88347 0.00005 0.00201 0.00124 0.00324 2.88671 D51 2.29691 0.00007 0.00108 0.00277 0.00385 2.30076 D52 -0.83002 0.00007 0.00079 0.00346 0.00424 -0.82578 D53 0.06347 -0.00010 -0.00203 -0.00318 -0.00520 0.05827 D54 3.06847 -0.00005 0.00089 -0.00402 -0.00313 3.06535 D55 -2.49514 -0.00011 -0.00420 -0.00078 -0.00498 -2.50012 D56 0.50986 -0.00006 -0.00129 -0.00163 -0.00290 0.50696 D57 1.22711 -0.00009 -0.00315 -0.00286 -0.00601 1.22111 D58 -2.05107 -0.00004 -0.00024 -0.00370 -0.00393 -2.05500 D59 -0.20626 0.00003 -0.00085 -0.00048 -0.00132 -0.20758 D60 -2.55936 -0.00002 -0.00018 -0.00053 -0.00072 -2.56008 D61 2.31069 0.00007 -0.00183 0.00195 0.00013 2.31082 D62 -0.04241 0.00002 -0.00116 0.00189 0.00073 -0.04168 D63 3.13589 -0.00002 0.00099 -0.00125 -0.00030 3.13559 D64 -0.19911 0.00001 0.00048 -0.00082 -0.00037 -0.19948 D65 -0.02053 -0.00003 0.00128 -0.00194 -0.00068 -0.02121 D66 2.92766 0.00000 0.00077 -0.00151 -0.00075 2.92690 D67 -2.84526 0.00003 -0.00422 0.00263 -0.00162 -2.84688 D68 0.47541 0.00002 -0.00400 0.00069 -0.00332 0.47208 D69 0.48581 -0.00002 -0.00362 0.00209 -0.00158 0.48423 D70 -2.47671 -0.00003 -0.00339 0.00015 -0.00328 -2.47999 D71 -0.25399 -0.00007 0.00458 -0.00324 0.00132 -0.25267 D72 2.69590 -0.00007 0.00442 -0.00123 0.00315 2.69905 D73 2.74637 0.00010 0.00109 0.00211 0.00320 2.74957 D74 -0.25403 0.00008 -0.00200 0.00306 0.00106 -0.25297 D75 -0.10039 0.00002 0.00289 0.00122 0.00412 -0.09627 D76 3.01548 -0.00000 0.00232 0.00112 0.00344 3.01892 D77 1.23572 0.00001 0.00371 0.00045 0.00415 1.23987 D78 -1.93160 -0.00001 0.00313 0.00034 0.00347 -1.92813 D79 -2.69768 0.00004 0.00241 0.00089 0.00330 -2.69438 D80 0.41818 0.00002 0.00183 0.00079 0.00262 0.42080 D81 0.00638 -0.00001 -0.00173 0.00191 0.00018 0.00656 D82 -3.13652 0.00000 -0.00102 0.00128 0.00026 -3.13626 D83 -3.14020 -0.00001 -0.00059 0.00044 -0.00015 -3.14035 D84 0.00007 0.00000 0.00012 -0.00019 -0.00007 0.00000 D85 -3.11527 -0.00002 -0.00061 -0.00175 -0.00236 -3.11763 D86 0.02649 -0.00002 -0.00076 -0.00160 -0.00235 0.02414 D87 0.02770 -0.00003 -0.00136 -0.00109 -0.00245 0.02525 D88 -3.11373 -0.00003 -0.00150 -0.00094 -0.00244 -3.11616 D89 -3.13984 -0.00000 -0.00003 -0.00012 -0.00015 -3.13999 D90 0.00362 -0.00001 -0.00006 -0.00022 -0.00028 0.00334 D91 0.00159 -0.00000 0.00011 -0.00027 -0.00016 0.00143 D92 -3.13814 -0.00001 0.00009 -0.00037 -0.00029 -3.13843 D93 3.14040 0.00000 0.00002 0.00010 0.00012 3.14052 D94 -0.00113 0.00000 0.00004 0.00008 0.00012 -0.00102 D95 -0.00102 0.00000 -0.00012 0.00025 0.00013 -0.00090 D96 3.14062 -0.00000 -0.00010 0.00023 0.00013 3.14075 D97 -0.00099 -0.00000 -0.00003 0.00011 0.00007 -0.00092 D98 -3.14155 -0.00000 -0.00002 0.00002 0.00000 -3.14155 D99 3.13877 0.00000 -0.00000 0.00020 0.00020 3.13897 D100 -0.00179 0.00000 0.00001 0.00012 0.00013 -0.00166 D101 -0.00019 0.00000 -0.00004 0.00009 0.00005 -0.00014 D102 -3.14131 0.00001 -0.00010 0.00016 0.00006 -3.14125 D103 3.14037 0.00000 -0.00005 0.00018 0.00012 3.14049 D104 -0.00075 0.00001 -0.00011 0.00025 0.00014 -0.00061 D105 0.00075 -0.00000 0.00004 -0.00012 -0.00008 0.00066 D106 -3.14121 -0.00000 0.00009 -0.00015 -0.00006 -3.14126 D107 -3.14132 -0.00001 0.00009 -0.00019 -0.00010 -3.14142 D108 -0.00009 -0.00000 0.00015 -0.00022 -0.00007 -0.00016 D109 -0.00013 -0.00000 0.00005 -0.00005 -0.00001 -0.00014 D110 3.14141 0.00000 0.00003 -0.00004 -0.00001 3.14140 D111 -3.14136 -0.00000 -0.00001 -0.00002 -0.00003 -3.14139 D112 0.00018 0.00000 -0.00003 -0.00001 -0.00003 0.00014 Item Value Threshold Converged? Maximum Force 0.001156 0.000002 NO RMS Force 0.000140 0.000001 NO Maximum Displacement 0.030549 0.000006 NO RMS Displacement 0.005019 0.000004 NO Predicted change in Energy=-2.197683D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.718802 5.278599 7.310892 2 9 0 -1.133772 7.893611 3.792745 3 9 0 3.824754 9.711618 3.928508 4 8 0 3.137868 5.675457 4.872641 5 1 0 3.373053 5.429749 3.951964 6 7 0 5.342027 7.395409 0.973196 7 7 0 4.491050 6.003052 2.518712 8 7 0 5.002927 7.108200 3.111862 9 7 0 2.016201 7.545690 8.468525 10 7 0 -0.446866 9.371779 15.436168 11 6 0 4.715743 6.224862 1.237921 12 6 0 5.500526 7.924374 2.174151 13 6 0 4.933171 7.260354 4.556121 14 6 0 3.528790 6.985478 5.055231 15 6 0 2.382052 8.041738 4.914223 16 6 0 1.041748 7.522160 4.562773 17 6 0 0.085782 8.356898 4.121409 18 6 0 0.281612 9.787081 4.223413 19 6 0 1.558016 10.220203 4.203284 20 6 0 2.589920 9.394464 4.379748 21 6 0 3.036904 7.613526 6.287803 22 6 0 2.285454 6.926818 7.358228 23 6 0 1.077418 5.485140 8.887944 24 6 0 1.328786 6.743951 9.352791 25 6 0 0.941264 7.293607 10.665092 26 6 0 0.267021 6.515829 11.613129 27 6 0 -0.091768 7.046058 12.839553 28 6 0 0.222321 8.375153 13.140088 29 6 0 0.896480 9.162081 12.202576 30 6 0 1.250022 8.620961 10.978162 31 6 0 -0.146890 8.929334 14.409810 32 1 0 4.417066 5.518655 0.476439 33 1 0 5.958270 8.874752 2.405583 34 1 0 0.835636 6.466903 4.678120 35 1 0 -0.576357 10.407058 4.477055 36 1 0 3.643187 8.418377 6.689468 37 1 0 0.561531 4.672391 9.376590 38 1 0 0.017720 5.483307 11.398259 39 1 0 -0.613684 6.435220 13.566802 40 1 0 1.140167 10.192082 12.435645 41 1 0 1.772292 9.224530 10.246744 42 1 0 5.271351 8.260406 4.808072 43 1 0 5.597404 6.529085 5.023561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229993 0.000000 3 F 5.960471 5.283045 0.000000 4 O 2.848914 4.932879 4.201642 0.000000 5 H 3.747238 5.138817 4.305693 0.981495 0.000000 6 N 7.600989 7.080539 4.049792 4.798148 4.075995 7 N 5.583474 6.069266 4.023051 2.734850 1.905991 8 N 5.636024 6.224110 2.972001 2.937948 2.485851 9 N 2.562862 5.648567 5.345453 4.205507 5.168906 10 N 9.352238 11.756961 12.279596 11.751648 12.728643 11 C 6.837986 6.597627 4.493394 4.000341 3.130663 12 C 6.905626 6.828961 3.013341 4.233395 3.729600 13 C 4.674215 6.147484 2.762459 2.415615 2.479937 14 C 3.358199 4.915085 2.964614 1.379244 1.913570 15 C 3.717373 3.693328 2.416925 2.484406 2.954745 16 C 3.611665 2.337479 3.597380 2.810703 3.191592 17 C 4.723927 1.345351 3.981505 4.131550 4.404891 18 C 5.650173 2.402919 3.556194 5.048282 5.349490 19 C 5.839737 3.581521 2.339287 4.857848 5.128935 20 C 5.127455 4.057464 1.352412 3.791333 4.063897 21 C 2.869841 4.868090 3.254070 2.401871 3.215280 22 C 1.743548 5.033733 4.678412 2.910439 3.876432 23 C 1.714971 6.054019 7.071561 4.517115 5.443979 24 C 2.543368 6.188701 6.667815 4.948353 5.922423 25 C 3.989421 7.203814 7.716402 6.402809 7.379273 26 C 4.706128 8.063431 9.051184 7.374426 8.337893 27 C 6.080146 9.145975 10.092130 8.705216 9.675055 28 C 6.768133 9.457468 9.980825 9.172755 10.150081 29 C 6.299699 8.743924 8.794145 8.420707 9.388095 30 C 4.983975 7.605375 7.583957 7.036856 8.003659 31 C 8.197762 10.713017 11.235818 10.598817 11.575994 32 H 7.351735 6.888403 5.463383 4.581215 3.630033 33 H 7.414005 7.292731 2.751643 4.927123 4.576318 34 H 3.020520 2.588041 4.474922 2.442232 2.835750 35 H 6.292812 2.663908 4.489356 6.028267 6.375513 36 H 3.734653 5.611215 3.054233 3.328636 4.061872 37 H 2.444151 6.665556 8.107036 5.284809 6.156689 38 H 4.431946 8.060977 9.389851 7.235739 8.167523 39 H 6.776037 9.895938 11.105460 9.499464 10.457063 40 H 7.123218 9.227866 8.933602 9.032704 9.981907 41 H 4.918582 7.202129 6.661078 6.583441 7.522437 42 H 5.270283 6.495463 2.229864 3.352295 3.514125 43 H 4.673238 6.977505 3.803938 2.607829 2.702702 6 7 8 9 10 6 N 0.000000 7 N 2.247541 0.000000 8 N 2.184347 1.354695 0.000000 9 N 8.201443 6.626076 6.148639 0.000000 10 N 15.703340 14.233483 13.664280 7.612447 0.000000 11 C 1.353695 1.319133 2.091511 7.830310 15.431975 12 C 1.321824 2.197554 1.339047 7.204378 14.606422 13 C 3.608705 2.434608 1.453925 4.888460 12.319836 14 C 4.485408 2.885314 2.442299 3.775227 11.369438 15 C 4.971005 3.787161 3.314964 3.607350 10.976480 16 C 5.602993 4.287605 4.238802 4.025545 11.129591 17 C 6.201920 5.245533 5.172692 4.825142 11.372664 18 C 6.472388 5.911366 5.541007 5.104274 11.244067 19 C 5.721160 5.406000 4.768981 5.055219 11.441900 20 C 4.814032 4.310385 3.557687 4.523850 11.465907 21 C 5.797087 4.349047 3.769244 2.408731 9.945889 22 C 7.094424 5.398047 5.044718 1.299331 8.871107 23 C 9.191259 7.244876 7.169872 2.302844 7.765865 24 C 9.313867 7.566603 7.251288 1.377407 6.860460 25 C 10.644714 8.979422 8.578040 2.458443 5.385989 26 C 11.821062 10.040606 9.749422 3.742830 4.825114 27 C 13.055980 11.340628 10.981245 4.878427 3.503924 28 C 13.236485 11.690275 11.181443 5.072426 2.590958 29 C 12.205859 10.801742 10.184420 4.220146 3.507802 30 C 10.878687 9.429741 8.845983 2.835757 4.828766 31 C 14.595332 13.094725 12.549134 6.472426 1.157219 32 H 2.150471 2.100236 3.132945 8.587576 16.195614 33 H 2.149406 3.226794 2.128901 7.352931 14.528213 34 H 5.907296 4.270861 4.497859 4.113962 11.216895 35 H 7.508284 6.993496 6.623792 5.553433 11.008667 36 H 6.050479 4.893657 4.045333 2.563925 9.702694 37 H 10.044153 8.015128 8.056425 3.346116 7.734313 38 H 11.861126 9.956263 9.805964 4.102522 5.625013 39 H 13.963931 12.178070 11.887178 5.843104 3.485074 40 H 12.524566 11.274838 10.552923 4.848595 3.492093 41 H 10.103830 8.802956 8.113100 2.457652 5.645926 42 H 3.931856 3.308427 2.068032 4.950328 12.119802 43 H 4.149842 2.788369 2.084075 5.072108 12.370793 11 12 13 14 15 11 C 0.000000 12 C 2.093025 0.000000 13 C 3.482810 2.537044 0.000000 14 C 4.069307 3.615231 1.515571 0.000000 15 C 4.718300 4.152909 2.692026 1.565431 0.000000 16 C 5.122096 5.074248 3.900225 2.591509 1.479829 17 C 5.856332 5.770472 4.988843 3.821926 2.449639 18 C 6.423713 5.908149 5.303965 4.368645 2.816964 19 C 5.892994 4.993156 4.502985 3.882423 2.435196 20 C 4.943337 3.936680 3.174327 2.672258 1.469265 21 C 5.499836 4.805017 2.592158 1.468205 1.580796 22 C 6.622477 6.181137 3.869555 2.617846 2.688036 23 C 8.503379 8.401712 6.064891 4.790608 4.901909 24 C 8.808635 8.386280 6.022152 4.833981 4.742837 25 C 10.210802 9.658200 7.297668 6.185529 5.975622 26 C 11.292508 10.884295 8.492858 7.339327 7.188678 27 C 12.585087 12.074601 9.690779 8.585323 8.361939 28 C 12.902564 12.178440 9.854916 8.844706 8.511195 29 C 11.976548 11.103984 8.853232 7.921565 7.522113 30 C 10.612484 9.801154 7.527247 6.553525 6.195833 31 C 14.298882 13.513497 11.211052 10.237057 9.866587 32 H 1.080644 3.137450 4.465835 4.889371 5.495558 33 H 3.151067 1.079958 2.877833 4.061080 4.447081 34 H 5.191222 5.491383 4.175433 2.768431 2.219742 35 H 7.482585 6.956694 6.345305 5.375288 3.812878 36 H 5.973379 4.907325 2.748863 2.176469 2.209936 37 H 9.268527 9.319023 7.003264 5.729672 5.880435 38 H 11.218457 11.004732 8.610134 7.403926 7.360594 39 H 13.433107 13.015131 10.613238 9.482073 9.296368 40 H 12.406152 11.377763 9.223276 8.393946 7.920735 41 H 9.940865 8.986483 6.799436 5.920341 5.496051 42 H 4.147061 2.665141 1.085333 2.173258 2.899506 43 H 3.898839 3.174169 1.092914 2.118599 3.555076 16 17 18 19 20 16 C 0.000000 17 C 1.343674 0.000000 18 C 2.413056 1.447127 0.000000 19 C 2.770415 2.376147 1.348037 0.000000 20 C 2.436361 2.722864 2.346673 1.333346 0.000000 21 C 2.639076 3.735637 4.071570 3.650629 2.648057 22 C 3.117018 4.166615 4.692925 4.618357 3.879860 23 C 4.780985 5.652449 6.395142 6.678160 6.155835 24 C 4.861303 5.613734 6.055389 6.217258 5.774672 25 C 6.107424 6.684476 6.938860 7.120415 6.829145 26 C 7.163827 7.716751 8.081411 8.384203 8.124297 27 C 8.367593 8.817928 9.049336 9.347841 9.180129 28 C 8.658486 9.019730 9.027964 9.222513 9.131707 29 C 7.815179 8.161544 8.027187 8.096044 8.007396 30 C 6.512139 6.959902 6.922736 6.967884 6.777367 31 C 10.017840 10.306940 10.231423 10.428145 10.407143 32 H 5.666121 6.332570 7.025756 6.645908 5.796220 33 H 5.536711 6.139898 6.030033 4.940062 3.938681 34 H 1.081367 2.108149 3.396658 3.851566 3.425953 35 H 3.308813 2.183590 1.088492 2.159956 3.325677 36 H 3.477574 4.387920 4.388048 3.711554 2.719729 37 H 5.614679 6.435748 7.265923 7.650771 7.168038 38 H 7.206207 7.823982 8.370814 8.750906 8.436401 39 H 9.219242 9.664241 9.966717 10.330433 10.169669 40 H 8.313861 8.579403 8.266916 8.243007 8.224078 41 H 5.978233 6.412240 6.230497 6.128677 5.926131 42 H 4.300549 5.231725 5.250720 4.242103 2.942724 43 H 4.685352 5.876458 6.285891 5.532980 4.203552 21 22 23 24 25 21 C 0.000000 22 C 1.477178 0.000000 23 C 3.889774 2.424421 0.000000 24 C 3.614966 2.219671 1.365237 0.000000 25 C 4.863612 3.588417 2.539162 1.474595 0.000000 26 C 6.102154 4.727279 3.024185 2.507690 1.399398 27 C 7.282585 5.975812 4.406663 3.777136 2.420065 28 C 7.446862 6.307464 5.211918 4.269508 2.795036 29 C 6.477961 5.513017 4.953728 3.762382 2.420136 30 C 5.119311 4.128700 3.772556 2.484191 1.398290 31 C 8.822408 7.723417 6.622115 5.703241 4.228781 32 H 6.329714 7.340688 9.050292 9.477787 10.910559 33 H 5.019632 6.466276 8.793929 8.616040 9.792338 34 H 2.958277 3.081634 4.329541 4.708769 6.044703 35 H 4.913073 5.348195 6.812942 6.389110 7.091442 36 H 1.084758 2.124954 4.474410 3.905566 4.936708 37 H 4.931364 3.482548 1.079572 2.209209 2.945370 38 H 6.306351 4.852648 2.724820 2.737162 2.160475 39 H 8.227942 6.869721 5.064997 4.650419 3.402148 40 H 6.931272 6.144413 5.894525 4.629166 3.402291 41 H 4.457330 3.726438 4.038839 2.673784 2.143382 42 H 2.756957 4.146967 6.475842 6.204670 7.347724 43 H 3.054584 4.071593 6.037677 6.083544 7.354659 26 27 28 29 30 26 C 0.000000 27 C 1.383470 0.000000 28 C 2.406385 1.398380 0.000000 29 C 2.783220 2.420728 1.397380 0.000000 30 C 2.408538 2.783074 2.406349 1.384555 0.000000 31 C 3.717224 2.452645 1.433746 2.452483 3.717884 32 H 11.926570 13.247986 13.642707 12.773855 11.399151 33 H 11.078526 12.198968 12.181146 11.031109 9.783717 34 H 6.958453 8.234348 8.696118 7.992817 6.670998 35 H 8.171689 9.025659 8.933905 7.962594 6.984998 36 H 6.265829 7.325073 7.301690 6.204180 4.915401 37 H 2.913263 4.248907 5.290503 5.315609 4.316278 38 H 1.083707 2.128735 3.382101 3.866849 3.397047 39 H 2.144523 1.083702 2.155071 3.402569 3.866772 40 H 3.867009 3.402686 2.154045 1.083794 2.145868 41 H 3.386726 3.865633 3.390470 2.143882 1.082605 42 H 8.625292 9.733570 9.743119 8.638936 7.373676 43 H 8.475586 9.681099 9.908455 8.976058 7.663743 31 32 33 34 35 31 C 0.000000 32 H 15.053280 0.000000 33 H 13.467644 4.166569 0.000000 34 H 10.086362 5.601780 6.099471 0.000000 35 H 10.051255 8.052060 7.024266 4.190343 0.000000 36 H 8.615650 6.899928 4.890763 3.966878 5.162769 37 H 6.629986 9.736221 9.766247 5.036966 7.628017 38 H 4.579480 11.774618 11.298684 6.840812 8.514653 39 H 2.673791 14.053688 13.180088 9.006120 9.919697 40 H 2.673645 13.251476 11.204983 8.610976 8.144436 41 H 4.593639 10.779016 8.895424 6.284218 6.340649 42 H 11.045278 5.197119 2.573176 4.786346 6.238059 43 H 11.263204 4.805256 3.533581 4.774686 7.311133 36 37 38 39 40 36 H 0.000000 37 H 5.545236 0.000000 38 H 6.628073 2.245096 0.000000 39 H 8.327760 4.695378 2.450998 0.000000 40 H 6.513808 6.337162 4.950619 4.297618 0.000000 41 H 4.099309 4.790102 4.289669 4.949335 2.475284 42 H 2.493096 7.478477 8.873752 10.708889 8.886953 43 H 3.188046 6.910586 8.536000 10.562831 9.392737 41 42 43 41 H 0.000000 42 H 6.538509 0.000000 43 H 7.012741 1.774885 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): 0.3200787 0.0637980 0.0616397 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 2859.5484970952 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.003240 0.000991 -0.001210 Rot= 1.000000 -0.000064 0.000064 -0.000031 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=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= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1083. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2573 1434. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1083. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3312 1216. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11941307 A.U. after 11 cycles NFock= 11 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 -0.000004786 0.000055471 -0.000037613 2 9 0.000414698 0.000195675 0.000061757 3 9 0.000501205 0.000102916 -0.000040926 4 8 -0.000089431 -0.000093222 0.000340664 5 1 0.000068288 0.000038715 -0.000079679 6 7 0.000114381 0.000090524 0.000351212 7 7 0.000087445 -0.000211035 -0.000110605 8 7 -0.000063778 0.000182171 0.000287073 9 7 0.000068984 0.000015447 -0.000209927 10 7 -0.000119814 0.000451685 0.000606100 11 6 -0.000031207 0.000119551 -0.000001179 12 6 0.000038767 -0.000021147 -0.000774178 13 6 0.000311836 -0.000101855 -0.000143230 14 6 -0.000194133 0.000137709 0.000097705 15 6 -0.000128353 -0.000023174 0.000064595 16 6 0.000359220 0.000026480 0.000109995 17 6 -0.000758721 -0.000184304 -0.000246303 18 6 0.000045490 0.000080581 0.000100861 19 6 0.000225575 -0.000281075 -0.000256321 20 6 -0.000678865 0.000139112 0.000274937 21 6 0.000001440 -0.000124061 -0.000210139 22 6 0.000001649 0.000265080 0.000081062 23 6 -0.000007057 -0.000186291 0.000050478 24 6 -0.000100768 -0.000118202 0.000021591 25 6 -0.000054238 -0.000166973 -0.000015198 26 6 -0.000082693 -0.000049888 0.000136938 27 6 -0.000019854 -0.000181974 -0.000083513 28 6 0.000119949 0.000290143 -0.000077984 29 6 0.000069653 -0.000098252 -0.000224708 30 6 0.000068756 0.000401941 0.000183597 31 6 0.000037365 -0.000667641 -0.000570360 32 1 0.000001964 0.000010595 0.000051387 33 1 -0.000044898 -0.000036673 0.000035089 34 1 -0.000013095 0.000039928 0.000078078 35 1 -0.000042530 -0.000032231 0.000066136 36 1 0.000036892 -0.000082343 -0.000026806 37 1 -0.000000745 0.000055458 0.000065721 38 1 -0.000008323 0.000027615 0.000013320 39 1 -0.000009080 -0.000020588 -0.000007851 40 1 0.000014090 0.000037848 -0.000006012 41 1 -0.000025763 -0.000032736 0.000036888 42 1 0.000074890 -0.000062372 0.000016450 43 1 -0.000184406 0.000011391 -0.000009104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000774178 RMS 0.000207124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000741334 RMS 0.000110185 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= -1.25D-05 DEPred=-2.20D-05 R= 5.67D-01 TightC=F SS= 1.41D+00 RLast= 2.86D-02 DXNew= 5.0454D-01 8.5773D-02 Trust test= 5.67D-01 RLast= 2.86D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00300 0.01022 0.01060 0.01099 0.01158 Eigenvalues --- 0.01440 0.01590 0.01632 0.01652 0.01674 Eigenvalues --- 0.01751 0.01803 0.01868 0.01989 0.02055 Eigenvalues --- 0.02115 0.02123 0.02142 0.02173 0.02178 Eigenvalues --- 0.02208 0.02209 0.02231 0.02235 0.02240 Eigenvalues --- 0.02260 0.02336 0.02398 0.02483 0.02517 Eigenvalues --- 0.02528 0.02558 0.02586 0.02746 0.02898 Eigenvalues --- 0.03267 0.04603 0.05365 0.05665 0.06442 Eigenvalues --- 0.08393 0.09137 0.09255 0.10851 0.12378 Eigenvalues --- 0.12879 0.15780 0.15847 0.15993 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16006 0.16087 Eigenvalues --- 0.16263 0.17508 0.17939 0.20451 0.20844 Eigenvalues --- 0.22011 0.22512 0.22922 0.23205 0.23361 Eigenvalues --- 0.23764 0.24063 0.24218 0.24515 0.24659 Eigenvalues --- 0.24875 0.24977 0.25000 0.25845 0.25922 Eigenvalues --- 0.29241 0.29908 0.30400 0.30596 0.31344 Eigenvalues --- 0.33129 0.33233 0.33538 0.34530 0.34925 Eigenvalues --- 0.34998 0.35245 0.35261 0.35373 0.35422 Eigenvalues --- 0.35468 0.35476 0.35630 0.35679 0.35806 Eigenvalues --- 0.35924 0.35992 0.36056 0.40052 0.40351 Eigenvalues --- 0.41231 0.42144 0.42740 0.45925 0.46339 Eigenvalues --- 0.46854 0.47074 0.48077 0.48616 0.49056 Eigenvalues --- 0.50078 0.50184 0.51515 0.52062 0.53626 Eigenvalues --- 0.54772 0.55773 0.56569 0.58588 0.59960 Eigenvalues --- 0.62253 0.64831 1.41118 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-1.34765566D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.12984 0.04896 0.03217 -0.20715 -0.12407 RFO-DIIS coefs: 0.12025 Iteration 1 RMS(Cart)= 0.00258868 RMS(Int)= 0.00000361 Iteration 2 RMS(Cart)= 0.00000437 RMS(Int)= 0.00000173 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29483 0.00006 -0.00014 0.00014 0.00001 3.29483 R2 3.24082 -0.00000 0.00026 -0.00018 0.00008 3.24090 R3 2.54235 -0.00046 -0.00041 -0.00024 -0.00065 2.54169 R4 2.55569 0.00049 0.00052 0.00031 0.00084 2.55653 R5 1.85476 0.00008 0.00069 -0.00032 0.00037 1.85513 R6 2.60639 0.00002 -0.00039 0.00014 -0.00025 2.60614 R7 2.55811 -0.00003 -0.00040 0.00016 -0.00024 2.55788 R8 2.49789 -0.00039 -0.00043 -0.00019 -0.00062 2.49727 R9 2.56000 0.00011 0.00032 -0.00009 0.00023 2.56023 R10 2.49280 -0.00003 0.00013 -0.00011 0.00002 2.49282 R11 2.53043 0.00035 0.00038 0.00021 0.00059 2.53102 R12 2.74752 0.00015 -0.00046 0.00060 0.00014 2.74766 R13 2.45538 -0.00013 -0.00024 0.00001 -0.00023 2.45515 R14 2.60292 0.00021 -0.00033 0.00051 0.00019 2.60311 R15 2.18683 0.00074 -0.00152 0.00137 -0.00016 2.18667 R16 2.04212 -0.00004 0.00014 -0.00019 -0.00004 2.04208 R17 2.04082 -0.00004 0.00013 -0.00017 -0.00004 2.04079 R18 2.86401 0.00037 -0.00000 0.00083 0.00083 2.86484 R19 2.05098 -0.00003 -0.00008 0.00004 -0.00004 2.05094 R20 2.06531 -0.00012 0.00040 -0.00052 -0.00012 2.06519 R21 2.95824 0.00008 0.00115 -0.00028 0.00087 2.95911 R22 2.77451 -0.00013 -0.00010 -0.00047 -0.00057 2.77393 R23 2.79647 -0.00012 -0.00024 -0.00031 -0.00056 2.79591 R24 2.77651 -0.00003 0.00021 -0.00060 -0.00039 2.77612 R25 2.98727 -0.00014 0.00074 -0.00044 0.00030 2.98757 R26 2.53918 0.00023 0.00017 0.00024 0.00041 2.53958 R27 2.04349 -0.00003 0.00007 -0.00012 -0.00004 2.04344 R28 2.73467 0.00001 -0.00071 0.00019 -0.00052 2.73415 R29 2.54742 0.00007 0.00024 0.00023 0.00047 2.54790 R30 2.05695 0.00003 0.00017 -0.00002 0.00016 2.05711 R31 2.51966 -0.00023 0.00019 -0.00009 0.00010 2.51976 R32 2.79146 -0.00004 -0.00000 -0.00009 -0.00009 2.79137 R33 2.04990 -0.00005 0.00019 -0.00023 -0.00004 2.04985 R34 2.57992 -0.00002 0.00002 -0.00001 0.00001 2.57993 R35 2.04010 -0.00001 0.00015 -0.00011 0.00003 2.04013 R36 2.78658 -0.00001 -0.00008 0.00003 -0.00005 2.78653 R37 2.64448 0.00006 -0.00025 0.00025 0.00000 2.64448 R38 2.64239 0.00026 -0.00025 0.00059 0.00033 2.64272 R39 2.61438 -0.00019 0.00007 -0.00033 -0.00026 2.61412 R40 2.04791 -0.00003 0.00027 -0.00022 0.00004 2.04795 R41 2.64255 0.00013 -0.00017 0.00032 0.00015 2.64271 R42 2.04790 0.00001 0.00014 -0.00007 0.00007 2.04797 R43 2.64067 0.00007 -0.00014 0.00018 0.00004 2.64071 R44 2.70939 -0.00003 0.00024 -0.00020 0.00004 2.70943 R45 2.61643 -0.00023 0.00012 -0.00043 -0.00031 2.61612 R46 2.04807 0.00004 0.00013 -0.00000 0.00013 2.04820 R47 2.04583 -0.00006 0.00014 -0.00020 -0.00006 2.04576 A1 1.55353 0.00009 -0.00027 0.00044 0.00016 1.55369 A2 1.86925 -0.00014 0.00036 -0.00114 -0.00078 1.86847 A3 1.79655 0.00004 0.00071 -0.00059 0.00012 1.79666 A4 1.79629 -0.00004 0.00035 -0.00034 0.00001 1.79630 A5 1.90820 -0.00016 -0.00036 -0.00003 -0.00039 1.90781 A6 2.09692 -0.00002 0.00007 -0.00017 -0.00010 2.09682 A7 2.27795 0.00018 0.00029 0.00023 0.00052 2.27847 A8 1.95494 -0.00003 0.00023 -0.00024 -0.00001 1.95492 A9 1.99772 0.00008 -0.00052 0.00060 0.00008 1.99780 A10 2.15935 -0.00001 0.00008 -0.00005 0.00004 2.15939 A11 2.12611 -0.00007 0.00043 -0.00055 -0.00011 2.12600 A12 1.92599 0.00007 -0.00018 0.00035 0.00017 1.92616 A13 2.21141 0.00001 -0.00022 0.00020 -0.00002 2.21139 A14 2.14578 -0.00008 0.00040 -0.00054 -0.00015 2.14563 A15 1.93116 0.00029 -0.00047 0.00126 0.00079 1.93195 A16 1.88817 -0.00011 0.00023 -0.00024 -0.00001 1.88816 A17 1.90252 -0.00002 -0.00043 0.00041 -0.00001 1.90251 A18 1.95994 -0.00003 0.00008 -0.00006 0.00002 1.95996 A19 1.87651 -0.00017 0.00013 -0.00098 -0.00084 1.87566 A20 1.90484 0.00004 0.00043 -0.00039 0.00004 1.90488 A21 1.97285 -0.00002 -0.00093 0.00073 -0.00019 1.97265 A22 2.00570 -0.00004 -0.00010 0.00064 0.00054 2.00624 A23 2.00697 -0.00014 0.00053 -0.00158 -0.00105 2.00592 A24 2.12558 0.00009 0.00112 -0.00103 0.00010 2.12567 A25 2.10520 0.00013 -0.00011 0.00077 0.00066 2.10587 A26 2.03528 -0.00004 -0.00114 0.00037 -0.00077 2.03451 A27 2.15358 0.00005 0.00127 -0.00121 0.00007 2.15365 A28 1.94443 0.00001 0.00053 0.00026 0.00079 1.94522 A29 2.07882 -0.00008 -0.00035 0.00027 -0.00008 2.07873 A30 2.10235 0.00008 -0.00044 0.00016 -0.00027 2.10208 A31 2.09933 0.00009 -0.00031 0.00046 0.00015 2.09948 A32 2.08280 -0.00005 0.00038 -0.00038 0.00001 2.08281 A33 2.10095 -0.00004 -0.00008 -0.00009 -0.00017 2.10079 A34 2.10743 0.00014 -0.00001 0.00031 0.00030 2.10773 A35 2.07170 0.00003 -0.00029 0.00019 -0.00010 2.07160 A36 2.08809 -0.00017 0.00015 -0.00035 -0.00020 2.08789 A37 2.03154 -0.00000 0.00135 -0.00024 0.00111 2.03266 A38 2.06311 -0.00005 -0.00058 -0.00018 -0.00075 2.06236 A39 2.17342 0.00005 -0.00063 0.00030 -0.00032 2.17310 A40 2.13157 0.00009 -0.00136 0.00039 -0.00098 2.13059 A41 2.05608 -0.00008 0.00037 -0.00104 -0.00068 2.05541 A42 2.11443 0.00008 -0.00104 0.00074 -0.00031 2.11412 A43 2.10462 0.00000 0.00092 0.00022 0.00113 2.10575 A44 2.18942 -0.00010 0.00022 -0.00070 -0.00048 2.18894 A45 2.02750 -0.00000 0.00050 -0.00059 -0.00010 2.02740 A46 2.14700 -0.00010 -0.00033 -0.00017 -0.00051 2.14650 A47 1.93081 0.00002 -0.00041 0.00055 0.00014 1.93095 A48 1.94005 0.00008 -0.00024 0.00070 0.00046 1.94052 A49 1.98899 -0.00002 0.00014 -0.00019 -0.00004 1.98895 A50 2.19582 -0.00021 0.00023 -0.00080 -0.00056 2.19526 A51 2.09811 0.00023 -0.00036 0.00095 0.00059 2.09870 A52 1.93402 -0.00011 0.00021 -0.00046 -0.00025 1.93377 A53 2.09934 0.00014 0.00015 0.00042 0.00058 2.09992 A54 2.24981 -0.00003 -0.00035 0.00003 -0.00032 2.24949 A55 1.99324 0.00007 -0.00029 0.00044 0.00016 1.99340 A56 2.07774 0.00003 -0.00017 0.00018 0.00001 2.07776 A57 2.21220 -0.00010 0.00045 -0.00062 -0.00017 2.21203 A58 2.12040 -0.00009 0.00037 -0.00052 -0.00015 2.12024 A59 2.08871 0.00003 -0.00017 0.00017 0.00001 2.08871 A60 2.07408 0.00006 -0.00020 0.00035 0.00014 2.07423 A61 2.10889 -0.00003 0.00013 -0.00021 -0.00008 2.10881 A62 2.10141 0.00003 -0.00031 0.00032 0.00000 2.10141 A63 2.07289 0.00000 0.00018 -0.00011 0.00007 2.07297 A64 2.09041 -0.00003 0.00032 -0.00030 0.00002 2.09043 A65 2.09876 -0.00000 0.00028 -0.00024 0.00004 2.09879 A66 2.09402 0.00004 -0.00060 0.00054 -0.00006 2.09397 A67 2.09372 0.00008 -0.00067 0.00067 -0.00000 2.09372 A68 2.09424 -0.00015 0.00028 -0.00040 -0.00013 2.09411 A69 2.09523 0.00006 0.00039 -0.00026 0.00013 2.09536 A70 2.09025 -0.00002 0.00052 -0.00042 0.00010 2.09035 A71 2.09369 0.00002 -0.00063 0.00052 -0.00011 2.09358 A72 2.09924 -0.00001 0.00011 -0.00010 0.00001 2.09925 A73 2.10902 -0.00006 -0.00010 -0.00009 -0.00019 2.10884 A74 2.07658 0.00003 -0.00041 0.00036 -0.00005 2.07653 A75 2.09759 0.00003 0.00051 -0.00028 0.00023 2.09782 A76 3.13688 0.00042 -0.00067 0.00487 0.00420 3.14108 A77 3.14189 -0.00001 -0.00005 -0.00053 -0.00057 3.14132 D1 0.00975 -0.00003 -0.00173 0.00077 -0.00096 0.00878 D2 3.12637 -0.00003 -0.00083 -0.00075 -0.00157 3.12479 D3 -0.00881 0.00003 0.00165 -0.00053 0.00113 -0.00768 D4 3.13758 0.00001 0.00065 -0.00008 0.00058 3.13816 D5 -0.81915 -0.00001 -0.00197 0.00034 -0.00163 -0.82078 D6 1.72842 0.00008 -0.00144 0.00048 -0.00096 1.72746 D7 2.95107 -0.00003 -0.00123 0.00014 -0.00109 2.94998 D8 -0.00739 -0.00005 -0.00001 -0.00139 -0.00140 -0.00879 D9 3.13401 0.00000 0.00040 -0.00021 0.00019 3.13420 D10 0.00713 0.00003 -0.00066 0.00125 0.00059 0.00772 D11 -3.13273 0.00001 0.00177 -0.00097 0.00080 -3.13193 D12 0.00020 -0.00003 -0.00102 -0.00010 -0.00112 -0.00092 D13 3.12639 0.00002 -0.00040 0.00140 0.00100 3.12739 D14 0.00455 0.00004 0.00064 0.00095 0.00158 0.00614 D15 -3.13685 -0.00000 0.00024 -0.00021 0.00003 -3.13683 D16 -0.00488 0.00000 0.00110 -0.00077 0.00034 -0.00454 D17 3.13506 0.00001 -0.00122 0.00135 0.00013 3.13519 D18 -3.12894 -0.00005 0.00039 -0.00247 -0.00207 -3.13102 D19 0.01099 -0.00004 -0.00192 -0.00035 -0.00228 0.00872 D20 -0.85509 -0.00003 0.00145 -0.00461 -0.00316 -0.85825 D21 -3.00888 -0.00010 0.00149 -0.00517 -0.00369 -3.01257 D22 1.20497 -0.00008 0.00108 -0.00480 -0.00373 1.20124 D23 2.26738 0.00002 0.00222 -0.00275 -0.00053 2.26685 D24 0.11359 -0.00005 0.00226 -0.00332 -0.00106 0.11253 D25 -1.95575 -0.00003 0.00185 -0.00294 -0.00110 -1.95685 D26 -0.00782 0.00002 0.00130 -0.00078 0.00052 -0.00730 D27 -3.12598 0.00003 0.00044 0.00067 0.00111 -3.12487 D28 0.00079 0.00001 0.00002 0.00036 0.00038 0.00117 D29 -3.13967 -0.00001 -0.00044 0.00012 -0.00031 -3.13999 D30 1.14553 0.00006 0.00202 0.00029 0.00231 1.14784 D31 -1.35611 0.00001 0.00198 -0.00055 0.00143 -1.35468 D32 -2.66396 -0.00003 0.00146 -0.00043 0.00103 -2.66293 D33 -3.02590 0.00010 0.00204 0.00083 0.00287 -3.02303 D34 0.75565 0.00005 0.00200 -0.00001 0.00199 0.75764 D35 -0.55220 0.00001 0.00148 0.00011 0.00159 -0.55061 D36 -0.93035 0.00003 0.00272 -0.00033 0.00239 -0.92796 D37 2.85120 -0.00002 0.00268 -0.00117 0.00150 2.85271 D38 1.54335 -0.00006 0.00216 -0.00105 0.00110 1.54446 D39 -0.03353 -0.00007 0.00060 -0.00224 -0.00163 -0.03517 D40 -2.56440 -0.00011 -0.00073 -0.00131 -0.00203 -2.56643 D41 2.45710 -0.00002 0.00039 -0.00136 -0.00098 2.45611 D42 -0.07377 -0.00005 -0.00094 -0.00044 -0.00138 -0.07515 D43 0.09883 -0.00004 0.00000 -0.00135 -0.00135 0.09748 D44 2.67316 -0.00006 0.00091 -0.00234 -0.00143 2.67173 D45 -2.36273 0.00000 0.00110 -0.00146 -0.00036 -2.36309 D46 0.21160 -0.00002 0.00200 -0.00245 -0.00044 0.21116 D47 -2.87136 -0.00001 0.00094 0.00227 0.00321 -2.86814 D48 0.28529 -0.00000 0.00153 0.00207 0.00360 0.28889 D49 -0.26994 0.00004 0.00246 0.00093 0.00339 -0.26654 D50 2.88671 0.00004 0.00305 0.00073 0.00378 2.89048 D51 2.30076 0.00007 0.00191 0.00211 0.00402 2.30478 D52 -0.82578 0.00008 0.00250 0.00191 0.00441 -0.82138 D53 0.05827 -0.00006 -0.00309 -0.00252 -0.00562 0.05265 D54 3.06535 -0.00005 -0.00130 -0.00309 -0.00439 3.06096 D55 -2.50012 -0.00007 -0.00382 -0.00170 -0.00554 -2.50565 D56 0.50696 -0.00007 -0.00203 -0.00227 -0.00431 0.50266 D57 1.22111 -0.00005 -0.00331 -0.00294 -0.00625 1.21486 D58 -2.05500 -0.00005 -0.00152 -0.00350 -0.00502 -2.06002 D59 -0.20758 0.00003 -0.00192 0.00107 -0.00084 -0.20842 D60 -2.56008 -0.00002 -0.00059 -0.00061 -0.00119 -2.56127 D61 2.31082 0.00004 -0.00220 0.00240 0.00019 2.31101 D62 -0.04168 -0.00000 -0.00087 0.00071 -0.00016 -0.04184 D63 3.13559 -0.00002 0.00018 -0.00090 -0.00072 3.13487 D64 -0.19948 -0.00000 -0.00076 0.00002 -0.00074 -0.20022 D65 -0.02121 -0.00002 -0.00041 -0.00070 -0.00111 -0.02232 D66 2.92690 -0.00001 -0.00134 0.00022 -0.00112 2.92578 D67 -2.84688 0.00002 -0.00188 0.00087 -0.00101 -2.84789 D68 0.47208 0.00002 -0.00270 0.00149 -0.00121 0.47088 D69 0.48423 -0.00000 -0.00099 -0.00004 -0.00104 0.48320 D70 -2.47999 -0.00001 -0.00182 0.00058 -0.00124 -2.48123 D71 -0.25267 -0.00008 0.00136 -0.00144 -0.00008 -0.25274 D72 2.69905 -0.00009 0.00227 -0.00216 0.00011 2.69916 D73 2.74957 0.00008 0.00222 0.00186 0.00407 2.75364 D74 -0.25297 0.00008 0.00024 0.00258 0.00283 -0.25014 D75 -0.09627 -0.00001 0.00227 0.00024 0.00252 -0.09375 D76 3.01892 -0.00002 0.00324 -0.00137 0.00186 3.02078 D77 1.23987 0.00000 0.00261 -0.00010 0.00251 1.24238 D78 -1.92813 -0.00001 0.00358 -0.00172 0.00185 -1.92628 D79 -2.69438 0.00003 0.00121 0.00152 0.00273 -2.69165 D80 0.42080 0.00002 0.00217 -0.00009 0.00208 0.42288 D81 0.00656 -0.00003 -0.00133 0.00022 -0.00110 0.00546 D82 -3.13626 -0.00001 -0.00083 0.00048 -0.00034 -3.13661 D83 -3.14035 -0.00001 -0.00021 -0.00028 -0.00049 -3.14084 D84 0.00000 0.00001 0.00029 -0.00002 0.00027 0.00027 D85 -3.11763 -0.00001 -0.00127 -0.00080 -0.00207 -3.11970 D86 0.02414 -0.00001 -0.00123 -0.00095 -0.00218 0.02196 D87 0.02525 -0.00003 -0.00179 -0.00107 -0.00286 0.02239 D88 -3.11616 -0.00003 -0.00175 -0.00122 -0.00297 -3.11913 D89 -3.13999 -0.00000 -0.00013 -0.00008 -0.00021 -3.14019 D90 0.00334 -0.00001 -0.00016 -0.00021 -0.00037 0.00297 D91 0.00143 -0.00000 -0.00017 0.00007 -0.00010 0.00133 D92 -3.13843 -0.00000 -0.00020 -0.00006 -0.00026 -3.13869 D93 3.14052 0.00000 0.00009 0.00011 0.00020 3.14072 D94 -0.00102 0.00000 0.00017 -0.00002 0.00016 -0.00086 D95 -0.00090 0.00000 0.00013 -0.00003 0.00010 -0.00080 D96 3.14075 -0.00000 0.00021 -0.00016 0.00005 3.14080 D97 -0.00092 -0.00000 0.00008 -0.00005 0.00003 -0.00088 D98 -3.14155 -0.00000 0.00004 -0.00009 -0.00005 3.14159 D99 3.13897 0.00000 0.00011 0.00007 0.00019 3.13916 D100 -0.00166 0.00000 0.00007 0.00003 0.00011 -0.00155 D101 -0.00014 0.00000 0.00005 -0.00001 0.00004 -0.00010 D102 -3.14125 0.00000 0.00003 0.00005 0.00008 -3.14116 D103 3.14049 0.00000 0.00009 0.00003 0.00012 3.14061 D104 -0.00061 0.00000 0.00008 0.00009 0.00017 -0.00044 D105 0.00066 0.00000 -0.00009 0.00005 -0.00004 0.00063 D106 -3.14126 0.00000 -0.00010 0.00007 -0.00004 -3.14130 D107 -3.14142 -0.00000 -0.00007 -0.00001 -0.00009 -3.14150 D108 -0.00016 -0.00000 -0.00009 0.00001 -0.00008 -0.00024 D109 -0.00014 -0.00000 -0.00000 -0.00003 -0.00003 -0.00016 D110 3.14140 0.00000 -0.00009 0.00011 0.00002 3.14142 D111 -3.14139 -0.00000 0.00001 -0.00005 -0.00003 -3.14142 D112 0.00014 0.00000 -0.00007 0.00009 0.00002 0.00016 Item Value Threshold Converged? Maximum Force 0.000741 0.000002 NO RMS Force 0.000110 0.000001 NO Maximum Displacement 0.016668 0.000006 NO RMS Displacement 0.002588 0.000004 NO Predicted change in Energy=-6.551362D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.722006 5.279034 7.312052 2 9 0 -1.132900 7.893901 3.791126 3 9 0 3.827342 9.713809 3.935814 4 8 0 3.136809 5.675941 4.875905 5 1 0 3.370021 5.429785 3.954635 6 7 0 5.341251 7.394706 0.971674 7 7 0 4.491042 6.002069 2.517300 8 7 0 5.001366 7.108103 3.110416 9 7 0 2.015749 7.546863 8.468893 10 7 0 -0.447605 9.373677 15.435341 11 6 0 4.715154 6.224216 1.236455 12 6 0 5.498771 7.924254 2.172140 13 6 0 4.932682 7.259449 4.554883 14 6 0 3.528252 6.986015 5.055972 15 6 0 2.381730 8.043243 4.915351 16 6 0 1.041624 7.523454 4.564704 17 6 0 0.086193 8.357323 4.119898 18 6 0 0.282450 9.787420 4.218310 19 6 0 1.558860 10.221377 4.199845 20 6 0 2.590099 9.395761 4.381114 21 6 0 3.037664 7.614558 6.288446 22 6 0 2.286267 6.928088 7.358991 23 6 0 1.081117 5.484442 8.889499 24 6 0 1.329722 6.744123 9.353484 25 6 0 0.941361 7.293429 10.665656 26 6 0 0.266361 6.515291 11.612858 27 6 0 -0.093006 7.044989 12.839187 28 6 0 0.221192 8.373955 13.140556 29 6 0 0.896043 9.161210 12.203785 30 6 0 1.250223 8.620779 10.979435 31 6 0 -0.148652 8.927429 14.410425 32 1 0 4.417362 5.517496 0.475136 33 1 0 5.955488 8.875181 2.403259 34 1 0 0.834673 6.468782 4.683634 35 1 0 -0.576346 10.407905 4.468234 36 1 0 3.644945 8.418880 6.689604 37 1 0 0.567093 4.671036 9.379051 38 1 0 0.016839 5.482956 11.397226 39 1 0 -0.615568 6.433963 13.565872 40 1 0 1.139737 10.191113 12.437591 41 1 0 1.773025 9.224460 10.248540 42 1 0 5.272674 8.258753 4.807269 43 1 0 5.595890 6.526779 5.021436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.233062 0.000000 3 F 5.958074 5.285547 0.000000 4 O 2.844998 4.932191 4.202973 0.000000 5 H 3.743117 5.135650 4.308405 0.981692 0.000000 6 N 7.601013 7.079064 4.056635 4.801744 4.079794 7 N 5.583904 6.068804 4.028610 2.739219 1.910531 8 N 5.635019 6.221742 2.974780 2.940172 2.488120 9 N 2.562735 5.649419 5.341005 4.203176 5.166682 10 N 9.352066 11.757853 12.273141 11.748318 12.725375 11 C 6.838508 6.596509 4.500223 4.004669 3.135125 12 C 6.905059 6.826501 3.017736 4.236051 3.732457 13 C 4.672522 6.146311 2.762047 2.415722 2.479894 14 C 3.356517 4.914309 2.963962 1.379110 1.913068 15 C 3.717561 3.693076 2.416625 2.485120 2.954633 16 C 3.612238 2.337564 3.599081 2.810685 3.190152 17 C 4.726689 1.345005 3.983735 4.131297 4.402422 18 C 5.654123 2.402315 3.556892 5.048173 5.347111 19 C 5.842876 3.581868 2.339519 4.858804 5.128332 20 C 5.127516 4.057634 1.352855 3.792198 4.064372 21 C 2.869389 4.869111 3.250434 2.400695 3.214088 22 C 1.743551 5.035192 4.674751 2.908094 3.874155 23 C 1.715013 6.058116 7.068825 4.513477 5.440124 24 C 2.543190 6.190825 6.663954 4.945229 5.919280 25 C 3.989217 7.205712 7.712192 6.399803 7.376270 26 C 4.705759 8.064613 9.046994 7.370924 8.334231 27 C 6.079646 9.147100 10.087705 8.701716 9.671438 28 C 6.767750 9.459168 9.976312 9.169764 10.147138 29 C 6.299409 8.746171 8.789609 8.418192 9.385764 30 C 4.983928 7.607852 7.579502 7.034512 8.001487 31 C 8.197381 10.714777 11.231403 10.595920 11.573164 32 H 7.352906 6.888287 5.471148 4.586031 3.634766 33 H 7.412886 7.289330 2.753366 4.928901 4.578445 34 H 3.018517 2.588219 4.477220 2.442416 2.835303 35 H 6.298812 2.662414 4.489734 6.028698 6.373325 36 H 3.734136 5.612895 3.048519 3.327375 4.060828 37 H 2.444580 6.670962 8.104789 5.281250 6.152755 38 H 4.431459 8.061470 9.385772 7.231811 8.163260 39 H 6.775572 9.896702 11.101120 9.495813 10.453190 40 H 7.123111 9.230570 8.929236 9.030735 9.980228 41 H 4.918531 7.205066 6.656590 6.581573 7.520850 42 H 5.268767 6.495925 2.228364 3.352245 3.514275 43 H 4.670200 6.975622 3.803090 2.606183 2.701102 6 7 8 9 10 6 N 0.000000 7 N 2.247500 0.000000 8 N 2.184464 1.354818 0.000000 9 N 8.203074 6.628343 6.149772 0.000000 10 N 15.704294 14.234949 13.664841 7.611620 0.000000 11 C 1.353571 1.319144 2.091628 7.832264 15.433132 12 C 1.321496 2.197601 1.339357 7.205760 14.607283 13 C 3.608963 2.434707 1.453997 4.889845 12.320788 14 C 4.487258 2.887900 2.443390 3.774950 11.368363 15 C 4.973123 3.790282 3.315837 3.606661 10.974761 16 C 5.604752 4.290101 4.238754 4.023948 11.127078 17 C 6.201096 5.245783 5.170932 4.826364 11.373529 18 C 6.469713 5.910546 5.538442 5.108021 11.248376 19 C 5.719934 5.406590 4.767618 5.058315 11.444687 20 C 4.816361 4.313297 3.558407 4.523079 11.464034 21 C 5.798527 4.351318 3.769946 2.408993 9.945215 22 C 7.095667 5.400048 5.045251 1.299209 8.870309 23 C 9.191833 7.245719 7.169548 2.303047 7.766028 24 C 9.315061 7.568223 7.251851 1.377506 6.860207 25 C 10.646247 8.981289 8.579023 2.458517 5.385773 26 C 11.822127 10.041937 9.750037 3.742861 4.826126 27 C 13.057233 11.342069 10.982058 4.878339 3.505502 28 C 13.238415 11.692350 11.182851 5.072371 2.590901 29 C 12.208224 10.804267 10.186181 4.220103 3.506207 30 C 10.880949 9.432300 8.847639 2.835868 4.827481 31 C 14.597545 13.096982 12.550811 6.472434 1.157135 32 H 2.150358 2.100160 3.133017 8.589891 16.197091 33 H 2.149076 3.226822 2.129081 7.353767 14.528705 34 H 5.911449 4.275495 4.499453 4.109183 11.210792 35 H 7.504882 6.992564 6.621423 5.559657 11.016516 36 H 6.051538 4.895404 4.045812 2.565262 9.703017 37 H 10.044648 8.015775 8.055921 3.346247 7.734539 38 H 11.861547 9.956960 9.806010 4.102497 5.626703 39 H 13.964976 12.179283 11.887850 5.843079 3.487843 40 H 12.527565 11.277922 10.555251 4.848713 3.489177 41 H 10.106457 8.805878 8.115045 2.457720 5.644145 42 H 3.932311 3.308706 2.068070 4.951953 12.121079 43 H 4.149543 2.786882 2.084080 5.073751 12.372473 11 12 13 14 15 11 C 0.000000 12 C 2.092771 0.000000 13 C 3.482958 2.537693 0.000000 14 C 4.071582 3.616590 1.516008 0.000000 15 C 4.721017 4.153952 2.692885 1.565893 0.000000 16 C 5.124460 5.074561 3.900017 2.591044 1.479533 17 C 5.855909 5.768650 4.988286 3.821583 2.449670 18 C 6.421584 5.904930 5.303637 4.368613 2.816912 19 C 5.892467 4.991119 4.503526 3.883173 2.435843 20 C 4.946052 3.937673 3.175172 2.672534 1.469058 21 C 5.501785 4.805927 2.592765 1.467902 1.580953 22 C 6.624227 6.181906 3.869927 2.617209 2.687762 23 C 8.504268 8.401860 6.064164 4.789480 4.902337 24 C 8.810086 8.387215 6.022744 4.833286 4.742516 25 C 10.212471 9.659594 7.298859 6.185068 5.975190 26 C 11.293637 10.885332 8.493723 7.338547 7.187908 27 C 12.586321 12.075884 9.691915 8.584604 8.361101 28 C 12.904445 12.180363 9.856675 8.844407 8.510658 29 C 11.978893 11.106262 8.855328 7.921567 7.521860 30 C 10.614845 9.803253 7.529183 6.553571 6.195722 31 C 14.300961 13.515746 11.213110 10.236920 9.866157 32 H 1.080620 3.137157 4.465903 4.891944 5.498973 33 H 3.150790 1.079939 2.878577 4.061688 4.446850 34 H 5.196248 5.493616 4.175573 2.767948 2.219461 35 H 7.479814 6.953245 6.345839 5.376104 3.813364 36 H 5.974841 4.908035 2.749468 2.176115 2.210156 37 H 9.269340 9.319037 7.002203 5.728578 5.881267 38 H 11.218953 11.005168 8.610406 7.402750 7.359517 39 H 13.434103 13.016269 10.614256 9.481266 9.295434 40 H 12.409083 11.380656 9.225951 8.394401 7.920858 41 H 9.943604 8.988880 6.801649 5.920661 5.496244 42 H 4.147395 2.665880 1.085312 2.173643 2.900980 43 H 3.897861 3.175036 1.092851 2.118305 3.555523 16 17 18 19 20 16 C 0.000000 17 C 1.343889 0.000000 18 C 2.412856 1.446852 0.000000 19 C 2.771181 2.376940 1.348289 0.000000 20 C 2.436599 2.723258 2.346304 1.333400 0.000000 21 C 2.638894 3.737042 4.074064 3.653029 2.647813 22 C 3.116350 4.168305 4.696269 4.621156 3.879366 23 C 4.781525 5.656183 6.401054 6.682787 6.156376 24 C 4.860326 5.615977 6.060400 6.221237 5.774443 25 C 6.106110 6.686563 6.944237 7.124668 6.828880 26 C 7.161976 7.718159 8.086188 8.387991 8.123730 27 C 8.365607 8.819316 9.054359 9.351809 9.179553 28 C 8.656888 9.021684 9.033721 9.227060 9.131464 29 C 7.814025 8.164025 8.033458 8.101008 8.007435 30 C 6.511253 6.962587 6.928958 6.972805 6.777441 31 C 10.016293 10.308983 10.237415 10.432922 10.407074 32 H 5.669572 6.333083 7.024322 6.646126 5.799697 33 H 5.535799 6.137072 6.025773 4.936629 3.938116 34 H 1.081344 2.108223 3.396297 3.852333 3.426404 35 H 3.308653 2.182930 1.088575 2.160076 3.325417 36 H 3.477682 4.389977 4.391647 3.714787 2.719581 37 H 5.615995 6.440393 7.272665 7.655982 7.169027 38 H 7.203969 7.824723 8.374712 8.754014 8.435493 39 H 9.217066 9.665309 9.971411 10.334172 10.168989 40 H 8.313145 8.582352 8.273724 8.248457 8.224534 41 H 5.977822 6.415417 6.237180 6.134038 5.926520 42 H 4.301312 5.232760 5.252240 4.244204 2.944588 43 H 4.684369 5.875409 6.285653 5.533776 4.204265 21 22 23 24 25 21 C 0.000000 22 C 1.477128 0.000000 23 C 3.889851 2.424655 0.000000 24 C 3.615132 2.219644 1.365241 0.000000 25 C 4.863906 3.588353 2.539035 1.474570 0.000000 26 C 6.102284 4.727135 3.023766 2.507563 1.399398 27 C 7.282700 5.975546 4.406122 3.776878 2.419892 28 C 7.447189 6.307263 5.211550 4.269322 2.794872 29 C 6.478419 5.512856 4.953520 3.762260 2.420020 30 C 5.119845 4.128705 3.772670 2.484326 1.398467 31 C 8.822857 7.723271 6.621716 5.703076 4.228639 32 H 6.332125 7.342942 9.051691 9.479619 10.912526 33 H 5.019715 6.466346 8.793628 8.616539 9.793396 34 H 2.956585 3.078250 4.326541 4.704081 6.039537 35 H 4.917014 5.353518 6.821675 6.397035 7.100100 36 H 1.084736 2.125217 4.474783 3.906575 4.938117 37 H 4.931519 3.482884 1.079589 2.209060 2.944889 38 H 6.306247 4.852427 2.724222 2.736985 2.160497 39 H 8.228052 6.869510 5.064464 4.650223 3.402053 40 H 6.932010 6.144432 5.894501 4.629206 3.402305 41 H 4.457964 3.726423 4.038992 2.673894 2.143485 42 H 2.757560 4.147358 6.475380 6.205565 7.349342 43 H 3.055012 4.071710 6.035856 6.083919 7.355924 26 27 28 29 30 26 C 0.000000 27 C 1.383332 0.000000 28 C 2.406353 1.398462 0.000000 29 C 2.783268 2.420814 1.397402 0.000000 30 C 2.408794 2.783174 2.406298 1.384392 0.000000 31 C 3.717127 2.452645 1.433766 2.452612 3.717873 32 H 11.927919 13.249393 13.644782 12.776444 11.401817 33 H 11.079348 12.200102 12.182895 11.033136 9.785450 34 H 6.952646 8.228344 8.690546 7.987841 6.666400 35 H 8.179746 9.034139 8.943276 7.972510 6.994706 36 H 6.267130 7.326475 7.303348 6.205942 4.917124 37 H 2.912320 4.247814 5.289629 5.314977 4.316059 38 H 1.083731 2.128677 3.382135 3.866921 3.397310 39 H 2.144453 1.083741 2.155141 3.402664 3.866911 40 H 3.867122 3.402797 2.154053 1.083860 2.145781 41 H 3.386886 3.865697 3.390472 2.143847 1.082571 42 H 8.626637 9.735269 9.745482 8.641630 7.376097 43 H 8.476489 9.682423 9.910578 8.978582 7.665991 31 32 33 34 35 31 C 0.000000 32 H 15.055511 0.000000 33 H 13.469792 4.166238 0.000000 34 H 10.080791 5.608214 6.100296 0.000000 35 H 10.060909 8.049724 7.019845 4.189757 0.000000 36 H 8.617488 6.901758 4.890763 3.965404 5.168172 37 H 6.629020 9.737595 9.765823 5.034921 7.637751 38 H 4.579427 11.775306 11.298946 6.834693 8.521615 39 H 2.673697 14.054809 13.181132 8.999920 9.927778 40 H 2.673746 13.254654 11.207630 8.606548 8.154912 41 H 4.593731 10.782093 8.897383 6.280322 6.350749 42 H 11.048010 5.197444 2.574001 4.786975 6.240579 43 H 11.265701 4.803792 3.535414 4.773538 7.312022 36 37 38 39 40 36 H 0.000000 37 H 5.545506 0.000000 38 H 6.629066 2.243886 0.000000 39 H 8.329162 4.694259 2.450995 0.000000 40 H 6.515845 6.336705 4.950757 4.297707 0.000000 41 H 4.101106 4.789984 4.289815 4.949438 2.475362 42 H 2.493657 7.477660 8.874479 10.710480 8.890276 43 H 3.188890 6.908068 8.536163 10.564006 9.395957 41 42 43 41 H 0.000000 42 H 6.541220 0.000000 43 H 7.015298 1.774844 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): 0.3200417 0.0637929 0.0616292 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 2859.3911030873 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.001652 0.000300 0.000074 Rot= 1.000000 -0.000006 0.000019 -0.000027 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 244. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1762 1304. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 244. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 3275 1784. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11941994 A.U. after 10 cycles NFock= 10 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 0.000008587 -0.000090794 0.000056128 2 9 0.000217688 0.000071696 0.000036726 3 9 0.000275997 0.000024377 -0.000005191 4 8 0.000003304 -0.000097374 -0.000342779 5 1 -0.000004517 -0.000039995 0.000148141 6 7 -0.000013283 0.000174670 0.000112177 7 7 -0.000148559 -0.000085685 0.000035533 8 7 0.000000702 0.000100394 0.000123086 9 7 0.000045931 0.000042861 -0.000075048 10 7 -0.000222683 0.000378364 0.000844250 11 6 0.000090532 -0.000146120 0.000099193 12 6 0.000030296 0.000063486 -0.000313154 13 6 0.000164850 -0.000057757 -0.000109414 14 6 0.000089703 0.000232314 0.000128549 15 6 -0.000212602 -0.000096710 0.000154798 16 6 0.000235890 0.000101167 0.000064385 17 6 -0.000397441 -0.000130621 -0.000216593 18 6 0.000002939 0.000074210 0.000142629 19 6 0.000192376 -0.000196207 -0.000229984 20 6 -0.000378800 0.000103287 0.000117447 21 6 0.000013483 0.000024973 -0.000165636 22 6 -0.000016663 0.000130305 0.000043917 23 6 -0.000044664 -0.000059564 -0.000033801 24 6 -0.000022941 -0.000081923 0.000043173 25 6 -0.000010127 -0.000066029 -0.000018134 26 6 -0.000050828 -0.000076278 0.000028574 27 6 -0.000037142 -0.000079934 0.000036817 28 6 0.000033943 0.000031199 -0.000017351 29 6 0.000045509 0.000047259 -0.000065227 30 6 0.000029070 0.000164770 0.000082615 31 6 0.000207724 -0.000418312 -0.000890181 32 1 -0.000011742 0.000005517 0.000032743 33 1 -0.000020209 -0.000023173 0.000049849 34 1 -0.000014386 0.000015926 0.000044098 35 1 -0.000003798 -0.000023954 0.000053407 36 1 -0.000000537 -0.000025369 -0.000019261 37 1 0.000004595 0.000046807 0.000011851 38 1 -0.000004345 0.000048487 0.000019575 39 1 0.000005394 -0.000006663 -0.000023801 40 1 0.000005987 -0.000002733 -0.000012942 41 1 -0.000016845 -0.000014822 0.000028685 42 1 0.000057134 -0.000058340 0.000021945 43 1 -0.000129522 -0.000003713 -0.000021797 ------------------------------------------------------------------- Cartesian Forces: Max 0.000890181 RMS 0.000163513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000951252 RMS 0.000086314 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= -6.87D-06 DEPred=-6.55D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.23D-02 DXNew= 5.0454D-01 6.6769D-02 Trust test= 1.05D+00 RLast= 2.23D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00286 0.00888 0.01053 0.01094 0.01152 Eigenvalues --- 0.01442 0.01582 0.01631 0.01639 0.01705 Eigenvalues --- 0.01773 0.01803 0.01863 0.02011 0.02049 Eigenvalues --- 0.02114 0.02123 0.02136 0.02173 0.02178 Eigenvalues --- 0.02208 0.02209 0.02230 0.02235 0.02240 Eigenvalues --- 0.02255 0.02336 0.02398 0.02491 0.02511 Eigenvalues --- 0.02522 0.02565 0.02655 0.02721 0.02902 Eigenvalues --- 0.03758 0.04658 0.05506 0.05751 0.06477 Eigenvalues --- 0.08520 0.09143 0.09234 0.10947 0.12722 Eigenvalues --- 0.12914 0.15729 0.15848 0.15993 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16106 Eigenvalues --- 0.16916 0.17587 0.17901 0.20439 0.21076 Eigenvalues --- 0.22027 0.22839 0.22973 0.23173 0.23280 Eigenvalues --- 0.23849 0.24129 0.24399 0.24513 0.24619 Eigenvalues --- 0.24882 0.24998 0.25002 0.25914 0.26256 Eigenvalues --- 0.29092 0.29397 0.30438 0.30494 0.30995 Eigenvalues --- 0.33224 0.33264 0.34347 0.34513 0.34990 Eigenvalues --- 0.35250 0.35257 0.35313 0.35368 0.35453 Eigenvalues --- 0.35472 0.35496 0.35648 0.35792 0.35810 Eigenvalues --- 0.35926 0.36006 0.36048 0.40362 0.41025 Eigenvalues --- 0.42144 0.42572 0.42770 0.46029 0.46280 Eigenvalues --- 0.47004 0.47770 0.48052 0.48626 0.49522 Eigenvalues --- 0.50175 0.50698 0.51993 0.52483 0.53456 Eigenvalues --- 0.54643 0.55735 0.56338 0.58678 0.60687 Eigenvalues --- 0.62025 0.64925 1.47538 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-8.90292197D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.94197 -0.49733 -0.23430 -0.31968 -0.05110 RFO-DIIS coefs: 0.06807 0.09238 Iteration 1 RMS(Cart)= 0.00475973 RMS(Int)= 0.00000797 Iteration 2 RMS(Cart)= 0.00001104 RMS(Int)= 0.00000309 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29483 0.00011 -0.00007 0.00035 0.00029 3.29512 R2 3.24090 -0.00002 0.00034 -0.00029 0.00005 3.24095 R3 2.54169 -0.00023 -0.00125 0.00037 -0.00089 2.54081 R4 2.55653 0.00026 0.00157 -0.00042 0.00115 2.55768 R5 1.85513 -0.00013 0.00097 -0.00075 0.00022 1.85535 R6 2.60614 0.00016 -0.00057 0.00052 -0.00004 2.60610 R7 2.55788 0.00014 -0.00057 0.00053 -0.00003 2.55784 R8 2.49727 -0.00015 -0.00109 0.00029 -0.00079 2.49647 R9 2.56023 0.00003 0.00075 -0.00057 0.00018 2.56041 R10 2.49282 -0.00007 0.00009 -0.00013 -0.00004 2.49278 R11 2.53102 0.00011 0.00101 -0.00030 0.00071 2.53172 R12 2.74766 -0.00015 -0.00042 0.00004 -0.00037 2.74728 R13 2.45515 -0.00002 -0.00052 0.00028 -0.00023 2.45492 R14 2.60311 0.00010 0.00009 0.00008 0.00017 2.60328 R15 2.18667 0.00095 -0.00147 0.00165 0.00018 2.18685 R16 2.04208 -0.00002 0.00010 -0.00018 -0.00008 2.04200 R17 2.04079 -0.00002 0.00010 -0.00015 -0.00005 2.04074 R18 2.86484 0.00000 0.00074 -0.00013 0.00061 2.86545 R19 2.05094 -0.00003 -0.00005 -0.00009 -0.00015 2.05080 R20 2.06519 -0.00009 0.00017 -0.00037 -0.00021 2.06498 R21 2.95911 -0.00000 0.00095 0.00047 0.00141 2.96052 R22 2.77393 0.00001 -0.00055 -0.00006 -0.00060 2.77333 R23 2.79591 -0.00013 -0.00069 -0.00034 -0.00103 2.79488 R24 2.77612 -0.00004 -0.00025 -0.00027 -0.00053 2.77558 R25 2.98757 -0.00009 0.00087 -0.00049 0.00038 2.98795 R26 2.53958 0.00009 0.00062 -0.00012 0.00050 2.54009 R27 2.04344 -0.00001 0.00003 -0.00007 -0.00004 2.04340 R28 2.73415 0.00004 -0.00093 0.00019 -0.00073 2.73342 R29 2.54790 0.00007 0.00050 0.00027 0.00077 2.54867 R30 2.05711 0.00000 0.00033 -0.00016 0.00017 2.05728 R31 2.51976 -0.00018 -0.00001 0.00011 0.00009 2.51986 R32 2.79137 0.00006 -0.00004 0.00014 0.00009 2.79146 R33 2.04985 -0.00003 0.00010 -0.00014 -0.00004 2.04981 R34 2.57993 -0.00000 -0.00004 0.00008 0.00004 2.57997 R35 2.04013 -0.00003 0.00019 -0.00024 -0.00005 2.04008 R36 2.78653 0.00002 -0.00016 0.00018 0.00002 2.78655 R37 2.64448 0.00006 -0.00021 0.00027 0.00005 2.64453 R38 2.64272 0.00013 0.00028 0.00012 0.00040 2.64312 R39 2.61412 -0.00005 -0.00033 0.00012 -0.00021 2.61391 R40 2.04795 -0.00005 0.00030 -0.00035 -0.00005 2.04791 R41 2.64271 0.00006 0.00010 0.00005 0.00016 2.64287 R42 2.04797 -0.00002 0.00022 -0.00019 0.00004 2.04801 R43 2.64071 0.00004 -0.00006 0.00012 0.00006 2.64077 R44 2.70943 -0.00005 0.00025 -0.00029 -0.00004 2.70939 R45 2.61612 -0.00010 -0.00035 0.00002 -0.00033 2.61579 R46 2.04820 -0.00000 0.00029 -0.00019 0.00010 2.04829 R47 2.04576 -0.00004 0.00003 -0.00012 -0.00010 2.04567 A1 1.55369 0.00003 0.00019 -0.00020 -0.00000 1.55369 A2 1.86847 0.00011 -0.00070 0.00100 0.00030 1.86877 A3 1.79666 0.00001 0.00130 -0.00129 0.00000 1.79667 A4 1.79630 -0.00008 0.00060 -0.00098 -0.00038 1.79592 A5 1.90781 0.00007 -0.00075 0.00070 -0.00004 1.90776 A6 2.09682 -0.00025 -0.00020 -0.00078 -0.00099 2.09583 A7 2.27847 0.00018 0.00099 0.00006 0.00105 2.27952 A8 1.95492 -0.00001 0.00030 -0.00031 -0.00002 1.95491 A9 1.99780 0.00004 -0.00086 0.00126 0.00040 1.99820 A10 2.15939 0.00000 0.00039 -0.00044 -0.00005 2.15934 A11 2.12600 -0.00005 0.00047 -0.00082 -0.00035 2.12565 A12 1.92616 -0.00005 -0.00029 0.00033 0.00003 1.92620 A13 2.21139 0.00008 0.00006 0.00018 0.00024 2.21162 A14 2.14563 -0.00003 0.00023 -0.00051 -0.00027 2.14536 A15 1.93195 -0.00027 -0.00015 -0.00056 -0.00071 1.93124 A16 1.88816 0.00010 0.00018 0.00053 0.00071 1.88887 A17 1.90251 0.00009 -0.00001 -0.00000 -0.00001 1.90250 A18 1.95996 0.00011 0.00001 0.00084 0.00084 1.96081 A19 1.87566 -0.00000 -0.00064 -0.00055 -0.00118 1.87448 A20 1.90488 -0.00003 0.00062 -0.00029 0.00034 1.90522 A21 1.97265 -0.00011 -0.00090 -0.00014 -0.00105 1.97161 A22 2.00624 -0.00001 0.00017 -0.00030 -0.00013 2.00611 A23 2.00592 0.00006 -0.00012 0.00041 0.00029 2.00621 A24 2.12567 0.00009 0.00042 0.00004 0.00046 2.12614 A25 2.10587 0.00007 0.00081 0.00029 0.00110 2.10697 A26 2.03451 0.00004 -0.00140 0.00016 -0.00123 2.03328 A27 2.15365 -0.00007 -0.00007 -0.00028 -0.00035 2.15330 A28 1.94522 0.00001 0.00129 -0.00026 0.00103 1.94625 A29 2.07873 0.00002 -0.00024 0.00036 0.00012 2.07885 A30 2.10208 -0.00002 -0.00014 0.00021 0.00007 2.10216 A31 2.09948 0.00007 -0.00015 0.00045 0.00029 2.09978 A32 2.08281 -0.00003 0.00035 -0.00033 0.00002 2.08283 A33 2.10079 -0.00003 -0.00020 -0.00011 -0.00032 2.10047 A34 2.10773 0.00005 0.00057 -0.00031 0.00026 2.10799 A35 2.07160 0.00007 -0.00024 0.00033 0.00009 2.07169 A36 2.08789 -0.00013 -0.00037 -0.00018 -0.00054 2.08735 A37 2.03266 -0.00001 0.00198 -0.00045 0.00154 2.03419 A38 2.06236 -0.00001 -0.00113 0.00018 -0.00096 2.06140 A39 2.17310 0.00002 -0.00058 0.00011 -0.00047 2.17263 A40 2.13059 0.00003 -0.00171 0.00006 -0.00166 2.12893 A41 2.05541 -0.00009 -0.00075 -0.00024 -0.00098 2.05442 A42 2.11412 0.00008 -0.00056 -0.00001 -0.00056 2.11356 A43 2.10575 0.00001 0.00149 0.00024 0.00173 2.10748 A44 2.18894 0.00004 -0.00034 0.00034 0.00000 2.18894 A45 2.02740 -0.00004 0.00030 -0.00047 -0.00017 2.02723 A46 2.14650 -0.00004 -0.00055 -0.00009 -0.00064 2.14585 A47 1.93095 0.00002 -0.00002 -0.00016 -0.00018 1.93077 A48 1.94052 0.00000 0.00023 0.00008 0.00031 1.94083 A49 1.98895 -0.00003 -0.00018 0.00019 0.00002 1.98896 A50 2.19526 0.00001 -0.00031 -0.00005 -0.00037 2.19489 A51 2.09870 0.00002 0.00048 -0.00014 0.00033 2.09904 A52 1.93377 -0.00001 -0.00033 0.00027 -0.00006 1.93371 A53 2.09992 0.00004 0.00104 -0.00047 0.00057 2.10049 A54 2.24949 -0.00003 -0.00070 0.00020 -0.00050 2.24898 A55 1.99340 0.00002 0.00003 0.00004 0.00007 1.99347 A56 2.07776 0.00001 -0.00008 0.00006 -0.00003 2.07773 A57 2.21203 -0.00003 0.00005 -0.00009 -0.00004 2.21199 A58 2.12024 -0.00003 0.00005 -0.00012 -0.00007 2.12017 A59 2.08871 0.00001 -0.00011 0.00007 -0.00004 2.08867 A60 2.07423 0.00002 0.00006 0.00005 0.00011 2.07434 A61 2.10881 -0.00002 -0.00003 -0.00004 -0.00007 2.10874 A62 2.10141 0.00002 -0.00025 0.00030 0.00004 2.10145 A63 2.07297 -0.00001 0.00028 -0.00026 0.00003 2.07299 A64 2.09043 -0.00003 0.00030 -0.00033 -0.00002 2.09041 A65 2.09879 -0.00000 0.00025 -0.00021 0.00005 2.09884 A66 2.09397 0.00004 -0.00056 0.00053 -0.00002 2.09394 A67 2.09372 0.00007 -0.00054 0.00062 0.00007 2.09379 A68 2.09411 -0.00005 0.00013 -0.00026 -0.00013 2.09398 A69 2.09536 -0.00002 0.00041 -0.00035 0.00006 2.09541 A70 2.09035 -0.00004 0.00055 -0.00050 0.00004 2.09040 A71 2.09358 0.00003 -0.00065 0.00057 -0.00008 2.09350 A72 2.09925 0.00000 0.00010 -0.00006 0.00004 2.09929 A73 2.10884 -0.00001 -0.00034 0.00020 -0.00014 2.10869 A74 2.07653 0.00001 -0.00038 0.00027 -0.00010 2.07643 A75 2.09782 -0.00000 0.00072 -0.00047 0.00024 2.09806 A76 3.14108 0.00004 -0.00071 0.00052 -0.00019 3.14089 A77 3.14132 0.00003 -0.00051 0.00218 0.00166 3.14298 D1 0.00878 0.00003 -0.00091 0.00111 0.00020 0.00899 D2 3.12479 0.00002 -0.00135 0.00079 -0.00056 3.12423 D3 -0.00768 -0.00003 0.00091 -0.00099 -0.00008 -0.00776 D4 3.13816 -0.00001 0.00058 -0.00046 0.00012 3.13828 D5 -0.82078 0.00005 -0.00231 0.00282 0.00051 -0.82027 D6 1.72746 0.00004 -0.00262 0.00226 -0.00037 1.72709 D7 2.94998 0.00001 -0.00233 0.00195 -0.00038 2.94960 D8 -0.00879 0.00006 -0.00105 0.00251 0.00145 -0.00734 D9 3.13420 -0.00001 0.00043 -0.00082 -0.00040 3.13380 D10 0.00772 -0.00003 0.00023 -0.00102 -0.00079 0.00692 D11 -3.13193 -0.00002 0.00246 -0.00220 0.00026 -3.13167 D12 -0.00092 0.00004 -0.00118 0.00207 0.00090 -0.00002 D13 3.12739 0.00004 0.00124 0.00090 0.00213 3.12953 D14 0.00614 -0.00007 0.00139 -0.00287 -0.00148 0.00466 D15 -3.13683 0.00001 -0.00006 0.00039 0.00033 -3.13649 D16 -0.00454 -0.00001 0.00061 -0.00067 -0.00005 -0.00459 D17 3.13519 -0.00002 -0.00152 0.00046 -0.00106 3.13413 D18 -3.13102 0.00000 -0.00212 0.00068 -0.00144 -3.13246 D19 0.00872 -0.00001 -0.00425 0.00180 -0.00245 0.00627 D20 -0.85825 0.00002 -0.00394 0.00119 -0.00274 -0.86099 D21 -3.01257 -0.00001 -0.00397 0.00015 -0.00381 -3.01638 D22 1.20124 -0.00008 -0.00481 0.00020 -0.00462 1.19662 D23 2.26685 0.00001 -0.00096 -0.00026 -0.00122 2.26563 D24 0.11253 -0.00002 -0.00099 -0.00130 -0.00229 0.11024 D25 -1.95685 -0.00009 -0.00183 -0.00126 -0.00309 -1.95994 D26 -0.00730 -0.00002 0.00064 -0.00090 -0.00026 -0.00756 D27 -3.12487 -0.00001 0.00106 -0.00060 0.00046 -3.12440 D28 0.00117 -0.00000 0.00009 0.00011 0.00020 0.00137 D29 -3.13999 0.00000 -0.00051 0.00042 -0.00009 -3.14008 D30 1.14784 -0.00005 0.00329 -0.00104 0.00225 1.15009 D31 -1.35468 0.00002 0.00377 -0.00029 0.00348 -1.35120 D32 -2.66293 -0.00001 0.00289 -0.00008 0.00281 -2.66012 D33 -3.02303 -0.00004 0.00342 -0.00018 0.00324 -3.01978 D34 0.75764 0.00003 0.00390 0.00057 0.00447 0.76211 D35 -0.55061 0.00000 0.00302 0.00078 0.00380 -0.54681 D36 -0.92796 -0.00000 0.00378 -0.00039 0.00339 -0.92457 D37 2.85271 0.00006 0.00426 0.00036 0.00462 2.85732 D38 1.54446 0.00003 0.00337 0.00057 0.00395 1.54840 D39 -0.03517 0.00006 -0.00045 0.00016 -0.00029 -0.03545 D40 -2.56643 0.00009 -0.00053 0.00093 0.00039 -2.56604 D41 2.45611 -0.00004 -0.00129 -0.00055 -0.00184 2.45428 D42 -0.07515 -0.00001 -0.00137 0.00022 -0.00116 -0.07631 D43 0.09748 0.00000 -0.00076 0.00057 -0.00019 0.09729 D44 2.67173 -0.00000 -0.00028 0.00047 0.00018 2.67191 D45 -2.36309 0.00003 -0.00008 -0.00021 -0.00030 -2.36338 D46 0.21116 0.00002 0.00040 -0.00032 0.00008 0.21124 D47 -2.86814 0.00006 0.00486 0.00094 0.00580 -2.86235 D48 0.28889 0.00006 0.00572 0.00051 0.00623 0.29511 D49 -0.26654 0.00000 0.00460 0.00023 0.00483 -0.26171 D50 2.89048 0.00000 0.00546 -0.00020 0.00526 2.89575 D51 2.30478 0.00002 0.00607 0.00080 0.00687 2.31164 D52 -0.82138 0.00002 0.00693 0.00036 0.00730 -0.81408 D53 0.05265 -0.00003 -0.00799 -0.00100 -0.00899 0.04366 D54 3.06096 -0.00004 -0.00636 -0.00110 -0.00746 3.05350 D55 -2.50565 -0.00002 -0.00727 -0.00040 -0.00767 -2.51332 D56 0.50266 -0.00002 -0.00564 -0.00049 -0.00614 0.49651 D57 1.21486 -0.00005 -0.00873 -0.00102 -0.00976 1.20510 D58 -2.06002 -0.00005 -0.00710 -0.00112 -0.00823 -2.06825 D59 -0.20842 -0.00002 -0.00173 -0.00059 -0.00232 -0.21074 D60 -2.56127 -0.00001 -0.00145 -0.00041 -0.00186 -2.56313 D61 2.31101 0.00001 0.00033 -0.00011 0.00021 2.31123 D62 -0.04184 0.00002 0.00061 0.00006 0.00068 -0.04116 D63 3.13487 -0.00000 -0.00096 0.00043 -0.00052 3.13435 D64 -0.20022 -0.00000 -0.00117 -0.00046 -0.00162 -0.20184 D65 -0.02232 -0.00000 -0.00183 0.00087 -0.00095 -0.02327 D66 2.92578 -0.00000 -0.00204 -0.00002 -0.00206 2.92373 D67 -2.84789 0.00003 -0.00113 -0.00013 -0.00125 -2.84913 D68 0.47088 0.00001 -0.00263 0.00080 -0.00182 0.46906 D69 0.48320 0.00003 -0.00101 0.00080 -0.00019 0.48301 D70 -2.48123 0.00001 -0.00251 0.00174 -0.00076 -2.48199 D71 -0.25274 -0.00009 -0.00033 -0.00115 -0.00148 -0.25422 D72 2.69916 -0.00008 0.00123 -0.00215 -0.00090 2.69826 D73 2.75364 0.00005 0.00548 0.00086 0.00633 2.75997 D74 -0.25014 0.00007 0.00380 0.00098 0.00478 -0.24537 D75 -0.09375 -0.00000 0.00442 -0.00041 0.00402 -0.08973 D76 3.02078 -0.00001 0.00395 -0.00074 0.00321 3.02399 D77 1.24238 0.00002 0.00432 0.00012 0.00444 1.24682 D78 -1.92628 0.00001 0.00384 -0.00021 0.00363 -1.92265 D79 -2.69165 0.00001 0.00393 -0.00015 0.00378 -2.68787 D80 0.42288 0.00000 0.00345 -0.00048 0.00297 0.42585 D81 0.00546 0.00002 -0.00077 0.00072 -0.00005 0.00541 D82 -3.13661 0.00002 -0.00011 0.00039 0.00027 -3.13633 D83 -3.14084 0.00000 -0.00040 0.00013 -0.00027 -3.14111 D84 0.00027 -0.00000 0.00026 -0.00020 0.00005 0.00033 D85 -3.11970 -0.00002 -0.00339 -0.00086 -0.00425 -3.12395 D86 0.02196 -0.00002 -0.00343 -0.00094 -0.00437 0.01759 D87 0.02239 -0.00002 -0.00408 -0.00051 -0.00459 0.01780 D88 -3.11913 -0.00002 -0.00412 -0.00059 -0.00471 -3.12384 D89 -3.14019 -0.00000 -0.00031 -0.00003 -0.00033 -3.14053 D90 0.00297 -0.00001 -0.00052 -0.00008 -0.00060 0.00237 D91 0.00133 -0.00000 -0.00027 0.00005 -0.00022 0.00111 D92 -3.13869 -0.00000 -0.00048 -0.00001 -0.00049 -3.13918 D93 3.14072 0.00000 0.00027 0.00003 0.00030 3.14102 D94 -0.00086 0.00000 0.00025 -0.00002 0.00023 -0.00063 D95 -0.00080 0.00000 0.00023 -0.00005 0.00018 -0.00062 D96 3.14080 0.00000 0.00022 -0.00010 0.00012 3.14092 D97 -0.00088 0.00000 0.00011 0.00001 0.00012 -0.00076 D98 3.14159 -0.00000 -0.00002 -0.00004 -0.00006 3.14152 D99 3.13916 0.00000 0.00032 0.00007 0.00039 3.13955 D100 -0.00155 0.00000 0.00019 0.00001 0.00020 -0.00135 D101 -0.00010 -0.00000 0.00008 -0.00007 0.00001 -0.00009 D102 -3.14116 -0.00000 0.00014 -0.00017 -0.00003 -3.14120 D103 3.14061 0.00000 0.00022 -0.00002 0.00020 3.14081 D104 -0.00044 0.00000 0.00027 -0.00012 0.00015 -0.00029 D105 0.00063 0.00000 -0.00012 0.00007 -0.00005 0.00058 D106 -3.14130 0.00000 -0.00012 0.00008 -0.00004 -3.14134 D107 -3.14150 0.00000 -0.00017 0.00017 0.00000 -3.14150 D108 -0.00024 0.00000 -0.00018 0.00018 0.00000 -0.00024 D109 -0.00016 -0.00000 -0.00004 -0.00001 -0.00005 -0.00022 D110 3.14142 0.00000 -0.00003 0.00004 0.00001 3.14143 D111 -3.14142 -0.00000 -0.00004 -0.00002 -0.00006 -3.14148 D112 0.00016 0.00000 -0.00002 0.00003 0.00001 0.00017 Item Value Threshold Converged? Maximum Force 0.000951 0.000002 NO RMS Force 0.000086 0.000001 NO Maximum Displacement 0.022786 0.000006 NO RMS Displacement 0.004759 0.000004 NO Predicted change in Energy=-4.412813D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.729066 5.277068 7.315482 2 9 0 -1.129195 7.890912 3.788273 3 9 0 3.832391 9.715888 3.947702 4 8 0 3.137672 5.675982 4.876770 5 1 0 3.369734 5.430083 3.955018 6 7 0 5.332707 7.398566 0.969660 7 7 0 4.486282 6.004111 2.516095 8 7 0 4.998175 7.109687 3.108930 9 7 0 2.016936 7.546913 8.469952 10 7 0 -0.451860 9.374070 15.434398 11 6 0 4.708287 6.227350 1.235094 12 6 0 5.493245 7.926892 2.169803 13 6 0 4.933977 7.257712 4.553748 14 6 0 3.529803 6.985758 5.057332 15 6 0 2.382954 8.043917 4.918046 16 6 0 1.043687 7.523268 4.567766 17 6 0 0.088938 8.355311 4.117308 18 6 0 0.285065 9.785333 4.211282 19 6 0 1.561303 10.221146 4.195051 20 6 0 2.591722 9.396150 4.384020 21 6 0 3.040656 7.614014 6.290145 22 6 0 2.289483 6.927632 7.360974 23 6 0 1.086520 5.482772 8.892242 24 6 0 1.331968 6.743564 9.354947 25 6 0 0.941670 7.293375 10.666344 26 6 0 0.263226 6.516189 11.611907 27 6 0 -0.097546 7.046184 12.837569 28 6 0 0.218548 8.374568 13.139905 29 6 0 0.896700 9.160901 12.204695 30 6 0 1.252338 8.620312 10.981035 31 6 0 -0.152871 8.928257 14.409198 32 1 0 4.408552 5.521369 0.473911 33 1 0 5.949644 8.877981 2.400760 34 1 0 0.835916 6.469358 4.691716 35 1 0 -0.575132 10.406045 4.456177 36 1 0 3.648732 8.417927 6.690857 37 1 0 0.574049 4.669063 9.382864 38 1 0 0.011918 5.484509 11.395346 39 1 0 -0.622832 6.436011 13.563037 40 1 0 1.141749 10.190334 12.439387 41 1 0 1.777674 9.223066 10.251268 42 1 0 5.277674 8.255103 4.808342 43 1 0 5.595476 6.521350 5.016647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.238611 0.000000 3 F 5.955589 5.288979 0.000000 4 O 2.844401 4.929188 4.203171 0.000000 5 H 3.742716 5.130678 4.310711 0.981807 0.000000 6 N 7.599766 7.067048 4.060747 4.801144 4.079284 7 N 5.582558 6.059047 4.031670 2.738468 1.909630 8 N 5.633883 6.214216 2.975714 2.939768 2.487720 9 N 2.562785 5.651070 5.333955 4.203259 5.166784 10 N 9.351934 11.759709 12.264413 11.748366 12.725399 11 C 6.837390 6.585010 4.505034 4.004078 3.134540 12 C 6.904246 6.817437 3.019912 4.235916 3.732337 13 C 4.671357 6.144018 2.761053 2.415145 2.479024 14 C 3.355819 4.912849 2.962507 1.379088 1.913333 15 C 3.718968 3.692559 2.416179 2.485642 2.955213 16 C 3.614568 2.337561 3.601240 2.809399 3.188633 17 C 4.732221 1.344537 3.986650 4.129209 4.398514 18 C 5.660887 2.401645 3.557783 5.046484 5.343132 19 C 5.848858 3.582491 2.339724 4.858826 5.126629 20 C 5.128789 4.057817 1.353465 3.792165 4.064361 21 C 2.869303 4.870697 3.245267 2.400627 3.214135 22 C 1.743703 5.037803 4.669621 2.908147 3.874291 23 C 1.715037 6.062922 7.064528 4.513155 5.439855 24 C 2.543171 6.193674 6.657712 4.945136 5.919203 25 C 3.989206 7.207871 7.704868 6.399809 7.376263 26 C 4.705676 8.064611 9.039749 7.370920 8.334145 27 C 6.079451 9.147001 10.079755 8.701633 9.671273 28 C 6.767575 9.460621 9.967728 9.169681 10.147025 29 C 6.299317 8.749474 8.780902 8.418142 9.385738 30 C 4.984058 7.611803 7.571310 7.034601 8.001615 31 C 8.197175 10.716032 11.222548 10.595855 11.573065 32 H 7.351627 6.875055 5.476603 4.585216 3.633949 33 H 7.411771 7.280760 2.752794 4.928550 4.578171 34 H 3.017187 2.588182 4.480221 2.441674 2.836028 35 H 6.308039 2.660634 4.490114 6.027877 6.369720 36 H 3.733667 5.615276 3.040285 3.327215 4.060772 37 H 2.444955 6.676886 8.101125 5.281187 6.152765 38 H 4.431357 8.059807 9.379126 7.231794 8.163111 39 H 6.775435 9.895411 11.093299 9.495803 10.453062 40 H 7.123169 9.235058 8.920391 9.030850 9.980402 41 H 4.918547 7.210744 6.648284 6.581537 7.520913 42 H 5.267548 6.497781 2.227878 3.352037 3.514133 43 H 4.667119 6.971786 3.802129 2.602885 2.696635 6 7 8 9 10 6 N 0.000000 7 N 2.247755 0.000000 8 N 2.184454 1.354912 0.000000 9 N 8.201874 6.627694 6.149757 0.000000 10 N 15.703263 14.234621 13.665558 7.611633 0.000000 11 C 1.353552 1.319122 2.091366 7.831206 15.432083 12 C 1.321077 2.197948 1.339730 7.205622 14.607809 13 C 3.608949 2.433922 1.453799 4.891771 12.323748 14 C 4.486640 2.887277 2.442896 3.774870 11.368429 15 C 4.970641 3.788689 3.314372 3.605138 10.972654 16 C 5.599787 4.285867 4.235236 4.021794 11.124109 17 C 6.190329 5.237239 5.164205 4.828684 11.375713 18 C 6.456273 5.900977 5.530611 5.113332 11.254800 19 C 5.709080 5.399795 4.761609 5.062993 11.449597 20 C 4.812608 4.310967 3.555950 4.521604 11.461882 21 C 5.797196 4.350297 3.769132 2.409162 9.945492 22 C 7.094497 5.399229 5.044802 1.299086 8.870186 23 C 9.190630 7.244683 7.169002 2.303189 7.765862 24 C 9.313860 7.567456 7.251748 1.377594 6.860125 25 C 10.645091 8.980704 8.579247 2.458580 5.385680 26 C 11.820984 10.041426 9.750518 3.742963 4.825998 27 C 13.055998 11.341527 10.982569 4.878303 3.505440 28 C 13.237147 11.691791 11.183256 5.072245 2.590974 29 C 12.206966 10.803676 10.186389 4.219975 3.506427 30 C 10.879784 9.431761 8.847786 2.835901 4.827513 31 C 14.596325 13.096499 12.551355 6.472311 1.157229 32 H 2.150279 2.099904 3.132688 8.588325 16.195156 33 H 2.148796 3.227051 2.129240 7.353437 14.529318 34 H 5.910860 4.274922 4.498848 4.102560 11.202720 35 H 7.490213 6.982754 6.613834 5.568110 11.027307 36 H 6.050369 4.894552 4.045082 2.566438 9.704565 37 H 10.043755 8.015014 8.055544 3.346244 7.733734 38 H 11.860411 9.956457 9.806562 4.102626 5.626519 39 H 13.963814 12.178856 11.888562 5.843115 3.487609 40 H 12.526481 11.277504 10.555559 4.848715 3.489408 41 H 10.105212 8.805177 8.114862 2.457605 5.644330 42 H 3.933467 3.308725 2.068357 4.953921 12.124055 43 H 4.149296 2.783991 2.083817 5.077701 12.378927 11 12 13 14 15 11 C 0.000000 12 C 2.092434 0.000000 13 C 3.482247 2.538459 0.000000 14 C 4.071057 3.616442 1.516331 0.000000 15 C 4.719239 4.152161 2.694169 1.566641 0.000000 16 C 5.120097 5.070671 3.899368 2.590244 1.478988 17 C 5.845833 5.760456 4.986944 3.820847 2.449624 18 C 6.409511 5.894623 5.302691 4.368266 2.816591 19 C 5.883473 4.982509 4.503946 3.884103 2.436833 20 C 4.943367 3.934503 3.176143 2.672702 1.468776 21 C 5.500670 4.805237 2.593587 1.467583 1.581153 22 C 6.623247 6.181494 3.870765 2.616972 2.687513 23 C 8.503146 8.401436 6.064311 4.789064 4.902493 24 C 8.808974 8.387061 6.024146 4.833078 4.741475 25 C 10.211380 9.659679 7.300933 6.184989 5.973571 26 C 11.292486 10.885611 8.496081 7.338494 7.185749 27 C 12.585068 12.076167 9.694465 8.584486 8.358660 28 C 12.903210 12.180557 9.859246 8.844275 8.508405 29 C 11.977732 11.106308 8.857693 7.921445 7.520098 30 C 10.613821 9.803261 7.531345 6.553539 6.194381 31 C 14.299747 13.516070 11.215910 10.236835 9.863794 32 H 1.080579 3.136742 4.464978 4.891256 5.496965 33 H 3.150490 1.079913 2.879620 4.061220 4.444510 34 H 5.196351 5.493192 4.175481 2.767196 2.218961 35 H 7.466685 6.942543 6.346007 5.376825 3.813561 36 H 5.973829 4.907471 2.750489 2.175697 2.210189 37 H 9.268567 9.318808 7.002174 5.728332 5.881869 38 H 11.217773 11.005491 8.612688 7.402682 7.357160 39 H 13.432890 13.016716 10.616996 9.481225 9.292792 40 H 12.408127 11.380819 9.228465 8.394453 7.919487 41 H 9.942545 8.988638 6.803426 5.920513 5.495454 42 H 4.147780 2.667599 1.085235 2.174462 2.904486 43 H 3.895341 3.176558 1.092742 2.117625 3.556435 16 17 18 19 20 16 C 0.000000 17 C 1.344156 0.000000 18 C 2.412369 1.446464 0.000000 19 C 2.772253 2.378076 1.348696 0.000000 20 C 2.436772 2.723676 2.345627 1.333450 0.000000 21 C 2.638694 3.739436 4.077937 3.657189 2.647803 22 C 3.115894 4.171574 4.701564 4.626072 3.879070 23 C 4.781898 5.660975 6.408255 6.688886 6.156640 24 C 4.858821 5.619227 6.066766 6.226612 5.773501 25 C 6.103762 6.689151 6.950454 7.129756 6.827293 26 C 7.158439 7.718922 8.090552 8.391750 8.121479 27 C 8.361797 8.819951 9.058816 9.355494 9.176982 28 C 8.653735 9.023548 9.039634 9.231644 9.129135 29 C 7.811922 8.167453 8.041061 8.106801 8.005711 30 C 6.509766 6.966668 6.937034 6.979090 6.776170 31 C 10.012967 10.310661 10.243234 10.437372 10.404610 32 H 5.664765 6.321759 7.010883 6.636386 5.796875 33 H 5.531688 6.129241 6.015707 4.927586 3.934141 34 H 1.081323 2.108255 3.395577 3.853411 3.426900 35 H 3.308086 2.182047 1.088667 2.160262 3.324764 36 H 3.477669 4.393086 4.396856 3.719946 2.719501 37 H 5.617136 6.445916 7.280452 7.662486 7.169714 38 H 7.199787 7.824147 8.377498 8.756745 8.432973 39 H 9.212725 9.664995 9.974846 10.337159 10.166127 40 H 8.311755 8.586775 8.282490 8.255061 8.223265 41 H 5.977477 6.421081 6.247035 6.141721 5.925979 42 H 4.303499 5.235509 5.255876 4.248866 2.948963 43 H 4.682319 5.873175 6.285114 5.535166 4.205619 21 22 23 24 25 21 C 0.000000 22 C 1.477178 0.000000 23 C 3.889954 2.424772 0.000000 24 C 3.615288 2.219605 1.365261 0.000000 25 C 4.864121 3.588292 2.539036 1.474580 0.000000 26 C 6.102499 4.727096 3.023631 2.507544 1.399426 27 C 7.282822 5.975371 4.405891 3.776737 2.419770 28 C 7.447278 6.307015 5.211382 4.269166 2.794707 29 C 6.478527 5.512619 4.953485 3.762185 2.419958 30 C 5.120074 4.128641 3.772892 2.484489 1.398681 31 C 8.822973 7.723021 6.621500 5.702901 4.228453 32 H 6.330789 7.341639 9.050176 9.477971 10.910773 33 H 5.018680 6.465629 8.792995 8.616229 9.793399 34 H 2.953996 3.073729 4.322102 4.697550 6.032112 35 H 4.922682 5.361270 6.832157 6.406930 7.110245 36 H 1.084713 2.125463 4.475060 3.907463 4.939363 37 H 4.931714 3.483086 1.079565 2.208795 2.944399 38 H 6.306435 4.852429 2.724024 2.736966 2.160528 39 H 8.228231 6.869415 5.064275 4.650145 3.401995 40 H 6.932275 6.144330 5.894610 4.629274 3.402364 41 H 4.458101 3.726227 4.039114 2.673943 2.143571 42 H 2.758802 4.148180 6.475324 6.206848 7.351329 43 H 3.056603 4.073147 6.035691 6.086685 7.360232 26 27 28 29 30 26 C 0.000000 27 C 1.383219 0.000000 28 C 2.406313 1.398545 0.000000 29 C 2.783376 2.420967 1.397435 0.000000 30 C 2.409082 2.783305 2.406207 1.384218 0.000000 31 C 3.716993 2.452606 1.433746 2.452662 3.717761 32 H 11.925954 13.247265 13.642737 12.774608 11.400210 33 H 11.079650 12.200450 12.183108 11.033107 9.785305 34 H 6.944006 8.219428 8.682330 7.980786 6.659995 35 H 8.187692 9.042372 8.953433 7.984749 7.007301 36 H 6.268572 7.327916 7.304674 6.207101 4.918261 37 H 2.911550 4.246967 5.288904 5.314456 4.315855 38 H 1.083707 2.128572 3.382103 3.867007 3.397582 39 H 2.144396 1.083762 2.155218 3.402807 3.867063 40 H 3.867281 3.402952 2.154073 1.083911 2.145691 41 H 3.387045 3.865775 3.390435 2.143795 1.082520 42 H 8.628848 9.737708 9.748024 8.644041 7.378268 43 H 8.481178 9.687764 9.916305 8.984084 7.670881 31 32 33 34 35 31 C 0.000000 32 H 15.053428 0.000000 33 H 13.470182 4.165880 0.000000 34 H 10.072404 5.608235 6.099193 0.000000 35 H 10.070988 8.034650 7.009452 4.188560 0.000000 36 H 8.618898 6.900565 4.889865 3.963006 5.175658 37 H 6.628211 9.736492 9.765336 5.031551 7.648910 38 H 4.579286 11.773254 11.299329 6.825508 8.527498 39 H 2.673601 14.052637 13.181695 8.990517 9.934704 40 H 2.673768 13.253070 11.207683 8.600325 8.168590 41 H 4.593724 10.780575 8.896904 6.275223 6.365392 42 H 11.050809 5.197689 2.576038 4.788706 6.245472 43 H 11.271943 4.800542 3.538645 4.770922 7.313097 36 37 38 39 40 36 H 0.000000 37 H 5.545680 0.000000 38 H 6.630504 2.242996 0.000000 39 H 8.330733 4.693450 2.450948 0.000000 40 H 6.517053 6.336328 4.950892 4.297823 0.000000 41 H 4.101906 4.789758 4.289944 4.949537 2.475454 42 H 2.494760 7.477301 8.876543 10.713065 8.892910 43 H 3.192147 6.907210 8.540432 10.569552 9.401819 41 42 43 41 H 0.000000 42 H 6.543118 0.000000 43 H 7.019697 1.774905 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): 0.3202535 0.0637969 0.0616360 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 2859.5033427970 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.007173 -0.002462 0.001670 Rot= 1.000000 0.000038 0.000024 -0.000201 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2720. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1031 316. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 249. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1854 1229. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942480 A.U. after 10 cycles NFock= 10 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 -0.000027255 -0.000080852 0.000063011 2 9 -0.000059283 -0.000076357 -0.000027221 3 9 0.000009179 -0.000081138 0.000066394 4 8 -0.000040457 -0.000072387 -0.000345331 5 1 -0.000023214 0.000015266 0.000218007 6 7 0.000067828 -0.000041518 -0.000121437 7 7 0.000185609 0.000056186 -0.000096778 8 7 0.000079328 0.000142805 -0.000038321 9 7 -0.000000063 0.000052941 0.000024035 10 7 -0.000216886 0.000314800 0.000617638 11 6 -0.000251870 -0.000240321 -0.000041242 12 6 -0.000097014 0.000105205 0.000292067 13 6 -0.000090377 0.000019983 -0.000037812 14 6 0.000250494 0.000151459 0.000054183 15 6 -0.000190136 -0.000087086 0.000245509 16 6 0.000060083 0.000130730 0.000000838 17 6 0.000066791 -0.000017237 -0.000061964 18 6 -0.000034795 0.000077537 0.000117985 19 6 0.000065683 -0.000123205 -0.000129396 20 6 0.000028216 0.000103591 -0.000074375 21 6 -0.000064003 0.000008595 -0.000135582 22 6 0.000041464 -0.000002363 -0.000004883 23 6 -0.000007546 0.000034462 -0.000021949 24 6 -0.000008987 -0.000039851 0.000025266 25 6 0.000023769 0.000041517 -0.000007774 26 6 0.000004959 -0.000055379 -0.000071291 27 6 -0.000058013 0.000028456 0.000141278 28 6 -0.000027365 -0.000014456 -0.000044194 29 6 0.000005988 0.000133384 0.000068298 30 6 -0.000001179 -0.000097568 -0.000037581 31 6 0.000251834 -0.000367213 -0.000637405 32 1 0.000004875 -0.000013898 -0.000008881 33 1 0.000016068 -0.000012762 0.000055416 34 1 -0.000008755 -0.000008286 -0.000000057 35 1 0.000032909 -0.000002701 0.000020279 36 1 -0.000000877 0.000016700 -0.000030279 37 1 0.000011427 0.000004389 -0.000025950 38 1 -0.000003547 0.000035438 0.000016201 39 1 0.000012493 0.000003904 -0.000031098 40 1 -0.000002578 -0.000033429 -0.000019571 41 1 -0.000002143 0.000010159 0.000011673 42 1 0.000026024 -0.000014402 0.000019594 43 1 -0.000028677 -0.000005098 -0.000007303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000637405 RMS 0.000127194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000724535 RMS 0.000067895 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= -4.85D-06 DEPred=-4.41D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.34D-02 DXNew= 5.0454D-01 1.0011D-01 Trust test= 1.10D+00 RLast= 3.34D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00211 0.00746 0.01052 0.01094 0.01149 Eigenvalues --- 0.01445 0.01558 0.01623 0.01673 0.01725 Eigenvalues --- 0.01772 0.01803 0.01854 0.01988 0.02046 Eigenvalues --- 0.02113 0.02123 0.02131 0.02173 0.02178 Eigenvalues --- 0.02208 0.02209 0.02230 0.02235 0.02240 Eigenvalues --- 0.02298 0.02398 0.02428 0.02475 0.02501 Eigenvalues --- 0.02544 0.02599 0.02633 0.02899 0.03021 Eigenvalues --- 0.03699 0.04664 0.05500 0.05738 0.06458 Eigenvalues --- 0.08574 0.09194 0.09271 0.11061 0.12649 Eigenvalues --- 0.12968 0.15796 0.15849 0.15994 0.16000 Eigenvalues --- 0.16000 0.16001 0.16006 0.16044 0.16068 Eigenvalues --- 0.16811 0.17770 0.17874 0.20419 0.21025 Eigenvalues --- 0.22035 0.22863 0.23015 0.23104 0.23328 Eigenvalues --- 0.23909 0.24139 0.24389 0.24461 0.24656 Eigenvalues --- 0.24903 0.25000 0.25001 0.25914 0.26701 Eigenvalues --- 0.29381 0.30255 0.30509 0.30872 0.31546 Eigenvalues --- 0.33229 0.33536 0.34373 0.34597 0.35001 Eigenvalues --- 0.35252 0.35259 0.35350 0.35376 0.35453 Eigenvalues --- 0.35474 0.35539 0.35642 0.35726 0.35811 Eigenvalues --- 0.35940 0.36023 0.36113 0.40356 0.42126 Eigenvalues --- 0.42282 0.42755 0.43081 0.46028 0.46319 Eigenvalues --- 0.47035 0.48005 0.48255 0.48711 0.49561 Eigenvalues --- 0.50232 0.51253 0.52001 0.52636 0.54580 Eigenvalues --- 0.55029 0.55741 0.57073 0.58741 0.61557 Eigenvalues --- 0.64783 0.66799 1.42178 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-5.38213103D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.07383 0.57850 -0.38869 -0.18777 -0.26176 RFO-DIIS coefs: 0.03620 0.08013 0.06957 Iteration 1 RMS(Cart)= 0.00260073 RMS(Int)= 0.00000399 Iteration 2 RMS(Cart)= 0.00000368 RMS(Int)= 0.00000321 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29512 0.00006 0.00006 0.00018 0.00025 3.29537 R2 3.24095 -0.00003 0.00020 -0.00021 -0.00001 3.24094 R3 2.54081 0.00009 -0.00098 0.00057 -0.00042 2.54039 R4 2.55768 -0.00003 0.00115 -0.00058 0.00057 2.55824 R5 1.85535 -0.00021 0.00050 -0.00059 -0.00008 1.85526 R6 2.60610 0.00009 -0.00017 0.00028 0.00011 2.60620 R7 2.55784 0.00015 -0.00028 0.00039 0.00011 2.55795 R8 2.49647 0.00026 -0.00077 0.00058 -0.00020 2.49628 R9 2.56041 0.00006 0.00056 -0.00038 0.00018 2.56059 R10 2.49278 -0.00008 0.00001 -0.00009 -0.00008 2.49270 R11 2.53172 -0.00019 0.00073 -0.00053 0.00020 2.53193 R12 2.74728 -0.00004 -0.00025 0.00008 -0.00017 2.74711 R13 2.45492 0.00006 -0.00035 0.00026 -0.00009 2.45483 R14 2.60328 0.00003 0.00023 -0.00010 0.00013 2.60341 R15 2.18685 0.00072 -0.00062 0.00093 0.00031 2.18715 R16 2.04200 0.00001 0.00004 -0.00005 -0.00001 2.04199 R17 2.04074 0.00001 0.00003 -0.00005 -0.00002 2.04072 R18 2.86545 -0.00009 0.00060 -0.00034 0.00026 2.86571 R19 2.05080 -0.00000 -0.00003 -0.00004 -0.00007 2.05073 R20 2.06498 -0.00002 -0.00002 -0.00010 -0.00012 2.06486 R21 2.96052 -0.00007 -0.00001 0.00049 0.00048 2.96100 R22 2.77333 0.00002 -0.00022 0.00004 -0.00018 2.77315 R23 2.79488 -0.00010 -0.00023 -0.00025 -0.00049 2.79440 R24 2.77558 -0.00005 0.00007 -0.00016 -0.00010 2.77548 R25 2.98795 -0.00005 0.00011 -0.00031 -0.00020 2.98775 R26 2.54009 -0.00004 0.00041 -0.00022 0.00020 2.54029 R27 2.04340 0.00001 0.00001 -0.00001 -0.00000 2.04340 R28 2.73342 0.00006 -0.00022 0.00007 -0.00015 2.73327 R29 2.54867 0.00002 0.00000 0.00021 0.00021 2.54888 R30 2.05728 -0.00002 0.00018 -0.00014 0.00004 2.05733 R31 2.51986 -0.00008 -0.00041 0.00022 -0.00020 2.51966 R32 2.79146 0.00006 -0.00001 0.00011 0.00011 2.79157 R33 2.04981 0.00000 0.00001 -0.00003 -0.00002 2.04979 R34 2.57997 -0.00001 -0.00006 0.00005 -0.00001 2.57996 R35 2.04008 -0.00002 0.00010 -0.00014 -0.00004 2.04004 R36 2.78655 0.00001 -0.00010 0.00011 0.00001 2.78656 R37 2.64453 0.00002 -0.00008 0.00012 0.00004 2.64457 R38 2.64312 -0.00003 0.00035 -0.00018 0.00017 2.64329 R39 2.61391 0.00007 -0.00030 0.00026 -0.00004 2.61387 R40 2.04791 -0.00004 0.00015 -0.00021 -0.00006 2.04785 R41 2.64287 -0.00002 0.00015 -0.00010 0.00006 2.64292 R42 2.04801 -0.00003 0.00013 -0.00015 -0.00001 2.04800 R43 2.64077 0.00002 0.00001 0.00003 0.00005 2.64082 R44 2.70939 -0.00005 0.00011 -0.00018 -0.00007 2.70932 R45 2.61579 0.00005 -0.00035 0.00023 -0.00012 2.61567 R46 2.04829 -0.00004 0.00019 -0.00019 0.00000 2.04830 R47 2.04567 -0.00000 -0.00004 -0.00001 -0.00005 2.04562 A1 1.55369 0.00000 0.00027 -0.00027 0.00000 1.55369 A2 1.86877 0.00005 -0.00051 0.00071 0.00021 1.86897 A3 1.79667 0.00005 0.00091 -0.00068 0.00023 1.79690 A4 1.79592 0.00015 0.00039 -0.00023 0.00016 1.79608 A5 1.90776 0.00002 -0.00048 0.00034 -0.00014 1.90763 A6 2.09583 -0.00002 -0.00037 -0.00008 -0.00046 2.09537 A7 2.27952 0.00001 0.00088 -0.00027 0.00061 2.28012 A8 1.95491 -0.00000 0.00019 -0.00018 0.00000 1.95491 A9 1.99820 -0.00016 -0.00059 0.00038 -0.00021 1.99799 A10 2.15934 0.00008 0.00033 -0.00017 0.00017 2.15951 A11 2.12565 0.00008 0.00026 -0.00022 0.00004 2.12569 A12 1.92620 -0.00005 -0.00024 0.00018 -0.00006 1.92614 A13 2.21162 0.00008 0.00021 0.00012 0.00033 2.21195 A14 2.14536 -0.00003 0.00002 -0.00029 -0.00027 2.14509 A15 1.93124 -0.00007 -0.00013 -0.00008 -0.00021 1.93103 A16 1.88887 0.00003 0.00026 0.00015 0.00041 1.88928 A17 1.90250 0.00002 -0.00002 -0.00008 -0.00010 1.90239 A18 1.96081 0.00000 0.00017 0.00017 0.00035 1.96115 A19 1.87448 0.00003 -0.00066 0.00009 -0.00057 1.87391 A20 1.90522 -0.00001 0.00037 -0.00027 0.00011 1.90533 A21 1.97161 0.00001 -0.00062 0.00014 -0.00048 1.97113 A22 2.00611 -0.00001 0.00007 -0.00032 -0.00025 2.00586 A23 2.00621 0.00003 -0.00024 0.00050 0.00025 2.00646 A24 2.12614 -0.00002 0.00040 -0.00014 0.00026 2.12640 A25 2.10697 -0.00000 0.00069 -0.00008 0.00062 2.10759 A26 2.03328 0.00010 -0.00068 0.00015 -0.00052 2.03276 A27 2.15330 -0.00015 -0.00035 -0.00036 -0.00070 2.15259 A28 1.94625 0.00001 0.00062 -0.00023 0.00038 1.94664 A29 2.07885 0.00005 0.00002 0.00037 0.00039 2.07924 A30 2.10216 -0.00004 0.00003 0.00024 0.00027 2.10243 A31 2.09978 0.00003 0.00018 0.00009 0.00029 2.10007 A32 2.08283 -0.00001 0.00001 -0.00006 -0.00006 2.08277 A33 2.10047 -0.00002 -0.00020 -0.00002 -0.00023 2.10024 A34 2.10799 -0.00005 0.00058 -0.00045 0.00012 2.10811 A35 2.07169 0.00009 -0.00001 0.00027 0.00026 2.07196 A36 2.08735 -0.00004 -0.00056 0.00007 -0.00048 2.08688 A37 2.03419 -0.00003 0.00055 -0.00022 0.00033 2.03452 A38 2.06140 0.00004 -0.00049 0.00028 -0.00021 2.06119 A39 2.17263 0.00000 -0.00000 -0.00007 -0.00007 2.17256 A40 2.12893 0.00001 -0.00002 -0.00030 -0.00032 2.12861 A41 2.05442 -0.00012 -0.00044 -0.00009 -0.00052 2.05390 A42 2.11356 0.00012 0.00015 -0.00009 0.00006 2.11362 A43 2.10748 -0.00000 0.00030 0.00022 0.00052 2.10800 A44 2.18894 0.00011 -0.00035 0.00044 0.00010 2.18904 A45 2.02723 -0.00010 0.00008 -0.00028 -0.00020 2.02703 A46 2.14585 0.00004 -0.00015 0.00007 -0.00008 2.14577 A47 1.93077 -0.00004 0.00030 -0.00044 -0.00014 1.93063 A48 1.94083 -0.00001 0.00012 -0.00005 0.00007 1.94090 A49 1.98896 -0.00003 -0.00023 0.00020 -0.00003 1.98893 A50 2.19489 0.00006 -0.00027 0.00017 -0.00010 2.19479 A51 2.09904 -0.00003 0.00050 -0.00036 0.00014 2.09917 A52 1.93371 0.00003 -0.00035 0.00036 0.00000 1.93371 A53 2.10049 -0.00004 0.00086 -0.00062 0.00023 2.10072 A54 2.24898 0.00000 -0.00050 0.00027 -0.00024 2.24874 A55 1.99347 -0.00000 0.00013 -0.00011 0.00003 1.99349 A56 2.07773 0.00000 -0.00002 0.00000 -0.00001 2.07772 A57 2.21199 0.00000 -0.00012 0.00010 -0.00002 2.21197 A58 2.12017 0.00001 -0.00009 0.00007 -0.00002 2.12015 A59 2.08867 -0.00000 -0.00003 0.00001 -0.00002 2.08865 A60 2.07434 -0.00001 0.00012 -0.00008 0.00004 2.07438 A61 2.10874 0.00000 -0.00007 0.00004 -0.00003 2.10871 A62 2.10145 0.00001 -0.00010 0.00014 0.00004 2.10150 A63 2.07299 -0.00002 0.00017 -0.00019 -0.00002 2.07298 A64 2.09041 -0.00003 0.00013 -0.00018 -0.00005 2.09036 A65 2.09884 -0.00000 0.00011 -0.00011 0.00000 2.09884 A66 2.09394 0.00003 -0.00024 0.00029 0.00005 2.09399 A67 2.09379 0.00004 -0.00020 0.00030 0.00010 2.09389 A68 2.09398 -0.00003 -0.00000 -0.00009 -0.00009 2.09389 A69 2.09541 -0.00001 0.00020 -0.00021 -0.00001 2.09540 A70 2.09040 -0.00004 0.00026 -0.00031 -0.00005 2.09035 A71 2.09350 0.00003 -0.00031 0.00033 0.00002 2.09352 A72 2.09929 0.00001 0.00005 -0.00002 0.00003 2.09931 A73 2.10869 0.00003 -0.00024 0.00022 -0.00002 2.10867 A74 2.07643 0.00000 -0.00018 0.00013 -0.00005 2.07638 A75 2.09806 -0.00003 0.00042 -0.00036 0.00007 2.09813 A76 3.14089 0.00006 -0.00014 0.00033 0.00018 3.14107 A77 3.14298 -0.00008 -0.00026 -0.00209 -0.00235 3.14063 D1 0.00899 0.00002 -0.00025 0.00020 -0.00005 0.00893 D2 3.12423 0.00002 -0.00069 0.00066 -0.00003 3.12420 D3 -0.00776 -0.00002 0.00023 -0.00016 0.00007 -0.00769 D4 3.13828 -0.00000 0.00025 -0.00011 0.00013 3.13842 D5 -0.82027 0.00005 -0.00047 0.00181 0.00133 -0.81894 D6 1.72709 0.00001 -0.00055 0.00130 0.00074 1.72784 D7 2.94960 0.00001 -0.00051 0.00107 0.00056 2.95016 D8 -0.00734 -0.00005 -0.00065 -0.00035 -0.00099 -0.00833 D9 3.13380 0.00001 0.00022 -0.00003 0.00019 3.13399 D10 0.00692 0.00003 0.00022 0.00013 0.00035 0.00727 D11 -3.13167 0.00001 0.00139 -0.00090 0.00049 -3.13117 D12 -0.00002 -0.00003 -0.00060 -0.00031 -0.00091 -0.00093 D13 3.12953 -0.00003 0.00105 -0.00107 -0.00002 3.12951 D14 0.00466 0.00005 0.00078 0.00041 0.00119 0.00585 D15 -3.13649 -0.00001 -0.00007 0.00010 0.00004 -3.13646 D16 -0.00459 0.00000 0.00025 0.00011 0.00036 -0.00423 D17 3.13413 0.00002 -0.00087 0.00109 0.00022 3.13435 D18 -3.13246 0.00000 -0.00162 0.00098 -0.00064 -3.13310 D19 0.00627 0.00002 -0.00274 0.00196 -0.00079 0.00548 D20 -0.86099 -0.00004 -0.00429 0.00055 -0.00374 -0.86473 D21 -3.01638 -0.00002 -0.00460 0.00029 -0.00431 -3.02069 D22 1.19662 -0.00003 -0.00518 0.00057 -0.00461 1.19201 D23 2.26563 -0.00004 -0.00225 -0.00039 -0.00264 2.26299 D24 0.11024 -0.00002 -0.00256 -0.00065 -0.00321 0.10703 D25 -1.95994 -0.00004 -0.00314 -0.00037 -0.00351 -1.96346 D26 -0.00756 -0.00001 0.00019 -0.00017 0.00002 -0.00755 D27 -3.12440 -0.00002 0.00061 -0.00061 -0.00000 -3.12440 D28 0.00137 -0.00000 -0.00000 0.00004 0.00004 0.00141 D29 -3.14008 0.00000 -0.00031 0.00023 -0.00009 -3.14017 D30 1.15009 -0.00003 0.00135 -0.00063 0.00072 1.15081 D31 -1.35120 0.00001 0.00160 -0.00003 0.00157 -1.34962 D32 -2.66012 0.00004 0.00097 0.00039 0.00136 -2.65876 D33 -3.01978 -0.00003 0.00171 -0.00038 0.00133 -3.01845 D34 0.76211 0.00001 0.00196 0.00023 0.00219 0.76430 D35 -0.54681 0.00003 0.00133 0.00064 0.00197 -0.54484 D36 -0.92457 -0.00003 0.00185 -0.00055 0.00130 -0.92327 D37 2.85732 0.00001 0.00209 0.00006 0.00216 2.85948 D38 1.54840 0.00003 0.00147 0.00047 0.00194 1.55034 D39 -0.03545 0.00001 -0.00066 0.00025 -0.00040 -0.03586 D40 -2.56604 0.00007 -0.00011 0.00112 0.00101 -2.56503 D41 2.45428 -0.00002 -0.00114 -0.00021 -0.00134 2.45293 D42 -0.07631 0.00004 -0.00058 0.00066 0.00007 -0.07624 D43 0.09729 0.00003 -0.00029 0.00076 0.00047 0.09776 D44 2.67191 0.00003 -0.00055 0.00096 0.00042 2.67233 D45 -2.36338 -0.00002 0.00023 -0.00015 0.00008 -2.36330 D46 0.21124 -0.00002 -0.00003 0.00005 0.00002 0.21126 D47 -2.86235 0.00008 0.00300 0.00053 0.00353 -2.85882 D48 0.29511 0.00007 0.00342 -0.00001 0.00340 0.29852 D49 -0.26171 -0.00003 0.00224 -0.00030 0.00195 -0.25976 D50 2.89575 -0.00004 0.00266 -0.00084 0.00182 2.89757 D51 2.31164 -0.00000 0.00336 0.00039 0.00375 2.31540 D52 -0.81408 -0.00001 0.00378 -0.00015 0.00363 -0.81045 D53 0.04366 -0.00001 -0.00443 -0.00051 -0.00494 0.03872 D54 3.05350 -0.00001 -0.00424 -0.00021 -0.00445 3.04905 D55 -2.51332 0.00001 -0.00353 0.00020 -0.00333 -2.51666 D56 0.49651 0.00002 -0.00334 0.00050 -0.00284 0.49367 D57 1.20510 -0.00005 -0.00467 -0.00054 -0.00521 1.19989 D58 -2.06825 -0.00005 -0.00448 -0.00024 -0.00472 -2.07297 D59 -0.21074 -0.00001 -0.00054 -0.00067 -0.00121 -0.21195 D60 -2.56313 0.00000 -0.00096 -0.00009 -0.00105 -2.56418 D61 2.31123 0.00004 0.00088 -0.00007 0.00080 2.31203 D62 -0.04116 0.00006 0.00045 0.00051 0.00096 -0.04020 D63 3.13435 -0.00000 -0.00089 0.00042 -0.00046 3.13389 D64 -0.20184 0.00000 -0.00078 -0.00021 -0.00099 -0.20283 D65 -0.02327 0.00001 -0.00131 0.00097 -0.00033 -0.02360 D66 2.92373 0.00001 -0.00120 0.00034 -0.00086 2.92287 D67 -2.84913 0.00003 0.00041 -0.00010 0.00032 -2.84881 D68 0.46906 0.00000 0.00003 -0.00000 0.00004 0.46910 D69 0.48301 0.00004 0.00024 0.00060 0.00085 0.48386 D70 -2.48199 0.00001 -0.00014 0.00070 0.00057 -2.48141 D71 -0.25422 -0.00006 -0.00151 -0.00042 -0.00192 -0.25614 D72 2.69826 -0.00003 -0.00116 -0.00049 -0.00163 2.69663 D73 2.75997 0.00002 0.00324 0.00020 0.00344 2.76342 D74 -0.24537 0.00004 0.00310 -0.00011 0.00298 -0.24239 D75 -0.08973 -0.00003 0.00153 -0.00047 0.00106 -0.08867 D76 3.02399 -0.00002 0.00106 0.00003 0.00108 3.02507 D77 1.24682 0.00002 0.00128 0.00014 0.00143 1.24824 D78 -1.92265 0.00003 0.00081 0.00064 0.00145 -1.92120 D79 -2.68787 -0.00000 0.00178 -0.00059 0.00119 -2.68668 D80 0.42585 0.00000 0.00130 -0.00009 0.00121 0.42706 D81 0.00541 0.00002 -0.00018 0.00010 -0.00008 0.00533 D82 -3.13633 0.00001 0.00015 -0.00009 0.00006 -3.13627 D83 -3.14111 0.00000 -0.00019 0.00005 -0.00015 -3.14126 D84 0.00033 -0.00000 0.00014 -0.00015 -0.00000 0.00032 D85 -3.12395 -0.00002 -0.00177 -0.00064 -0.00241 -3.12637 D86 0.01759 -0.00002 -0.00182 -0.00061 -0.00243 0.01516 D87 0.01780 -0.00001 -0.00213 -0.00043 -0.00256 0.01524 D88 -3.12384 -0.00001 -0.00217 -0.00040 -0.00258 -3.12642 D89 -3.14053 0.00000 -0.00018 0.00004 -0.00013 -3.14066 D90 0.00237 -0.00000 -0.00031 0.00001 -0.00030 0.00207 D91 0.00111 -0.00000 -0.00013 0.00001 -0.00012 0.00099 D92 -3.13918 -0.00000 -0.00027 -0.00002 -0.00028 -3.13946 D93 3.14102 -0.00000 0.00017 -0.00006 0.00011 3.14113 D94 -0.00063 -0.00000 0.00013 -0.00003 0.00009 -0.00054 D95 -0.00062 0.00000 0.00013 -0.00003 0.00010 -0.00052 D96 3.14092 0.00000 0.00008 -0.00000 0.00008 3.14100 D97 -0.00076 -0.00000 0.00005 -0.00001 0.00003 -0.00073 D98 3.14152 0.00000 -0.00003 0.00001 -0.00002 3.14150 D99 3.13955 0.00000 0.00018 0.00002 0.00019 3.13974 D100 -0.00135 0.00000 0.00010 0.00004 0.00014 -0.00121 D101 -0.00009 0.00000 0.00005 0.00003 0.00008 -0.00002 D102 -3.14120 0.00000 0.00010 -0.00001 0.00009 -3.14111 D103 3.14081 0.00000 0.00012 0.00000 0.00013 3.14094 D104 -0.00029 0.00000 0.00018 -0.00004 0.00014 -0.00015 D105 0.00058 -0.00000 -0.00005 -0.00005 -0.00010 0.00048 D106 -3.14134 -0.00000 -0.00006 0.00001 -0.00005 -3.14139 D107 -3.14150 -0.00000 -0.00011 -0.00000 -0.00011 3.14157 D108 -0.00024 -0.00000 -0.00012 0.00006 -0.00006 -0.00030 D109 -0.00022 0.00000 -0.00004 0.00005 0.00001 -0.00021 D110 3.14143 0.00000 0.00001 0.00002 0.00003 3.14146 D111 -3.14148 -0.00000 -0.00003 -0.00001 -0.00004 -3.14152 D112 0.00017 -0.00000 0.00002 -0.00004 -0.00002 0.00015 Item Value Threshold Converged? Maximum Force 0.000725 0.000002 NO RMS Force 0.000068 0.000001 NO Maximum Displacement 0.012628 0.000006 NO RMS Displacement 0.002600 0.000004 NO Predicted change in Energy=-2.226584D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.731402 5.276272 7.317126 2 9 0 -1.127018 7.889235 3.784848 3 9 0 3.835306 9.716008 3.953186 4 8 0 3.137712 5.676153 4.876822 5 1 0 3.370062 5.430321 3.955172 6 7 0 5.327741 7.400995 0.968810 7 7 0 4.486732 6.004047 2.515748 8 7 0 4.996657 7.110749 3.108391 9 7 0 2.017407 7.546835 8.470764 10 7 0 -0.454833 9.375042 15.433767 11 6 0 4.705716 6.228493 1.234484 12 6 0 5.488784 7.929333 2.168766 13 6 0 4.934322 7.257116 4.553370 14 6 0 3.530280 6.985764 5.058063 15 6 0 2.383268 8.044221 4.919513 16 6 0 1.044545 7.523244 4.568729 17 6 0 0.090385 8.354251 4.114807 18 6 0 0.286560 9.784317 4.206770 19 6 0 1.562827 10.220421 4.191316 20 6 0 2.592756 9.396051 4.384896 21 6 0 3.041567 7.613807 6.291043 22 6 0 2.290656 6.927383 7.362108 23 6 0 1.088441 5.482089 8.893695 24 6 0 1.332812 6.743252 9.355945 25 6 0 0.941918 7.293227 10.667102 26 6 0 0.261327 6.516704 11.611696 27 6 0 -0.099829 7.046795 12.837178 28 6 0 0.218023 8.374624 13.140247 29 6 0 0.898212 9.160361 12.205978 30 6 0 1.254231 8.619697 10.982535 31 6 0 -0.153712 8.928318 14.409404 32 1 0 4.406497 5.522090 0.473499 33 1 0 5.943315 8.881320 2.399661 34 1 0 0.836339 6.469686 4.694923 35 1 0 -0.574045 10.405358 4.449494 36 1 0 3.649963 8.417563 6.691558 37 1 0 0.576557 4.668313 9.384770 38 1 0 0.008502 5.485567 11.394470 39 1 0 -0.626789 6.437180 13.561890 40 1 0 1.144544 10.189348 12.441295 41 1 0 1.781144 9.221861 10.253457 42 1 0 5.279706 8.253568 4.809193 43 1 0 5.595009 6.519019 5.014510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.241672 0.000000 3 F 5.954306 5.290567 0.000000 4 O 2.844767 4.927277 4.202400 0.000000 5 H 3.743217 5.128255 4.310866 0.981763 0.000000 6 N 7.599291 7.059205 4.061176 4.800403 4.078532 7 N 5.583434 6.056298 4.033515 2.738985 1.909988 8 N 5.633884 6.209915 2.974860 2.939573 2.487306 9 N 2.562837 5.653535 5.330908 4.203684 5.167193 10 N 9.351973 11.762515 12.260721 11.748925 12.725910 11 C 6.837529 6.578998 4.506852 4.003791 3.134197 12 C 6.903787 6.810446 3.018336 4.235319 3.731661 13 C 4.671273 6.142479 2.759386 2.414927 2.478291 14 C 3.355844 4.912002 2.961085 1.379144 1.913489 15 C 3.719545 3.692370 2.416004 2.485709 2.955704 16 C 3.615846 2.337543 3.602146 2.808560 3.188229 17 C 4.735160 1.344316 3.988099 4.127841 4.396718 18 C 5.664305 2.401574 3.558451 5.045300 5.341214 19 C 5.851813 3.582585 2.339936 4.858040 5.125126 20 C 5.129569 4.057989 1.353764 3.791649 4.063974 21 C 2.869398 4.871753 3.242660 2.400784 3.214313 22 C 1.743833 5.040084 4.667239 2.908561 3.874729 23 C 1.715030 6.066542 7.062575 4.513584 5.440356 24 C 2.543164 6.196867 6.655040 4.945594 5.919672 25 C 3.989201 7.211181 7.701832 6.400295 7.376740 26 C 4.705648 8.066653 9.036683 7.371475 8.334676 27 C 6.079403 9.149290 10.076473 8.702161 9.671772 28 C 6.767483 9.464049 9.964243 9.170088 10.147407 29 C 6.299303 8.754013 8.777462 8.418527 9.386109 30 C 4.984115 7.616470 7.568064 7.035032 8.002042 31 C 8.197042 10.719524 11.218967 10.596234 11.573415 32 H 7.351993 6.869367 5.479364 4.585064 3.633823 33 H 7.410671 7.272729 2.748426 4.927558 4.577187 34 H 3.016840 2.588074 4.481360 2.441126 2.836770 35 H 6.312362 2.660528 4.490423 6.027032 6.367992 36 H 3.733620 5.616729 3.036279 3.327311 4.060760 37 H 2.445083 6.680990 8.099431 5.281747 6.153443 38 H 4.431356 8.060605 9.376234 7.232428 8.163718 39 H 6.775385 9.896930 11.090004 9.496369 10.453593 40 H 7.123189 9.240377 8.916963 9.031218 9.980759 41 H 4.918555 7.216384 6.645087 6.581833 7.521225 42 H 5.267303 6.498318 2.226605 3.351981 3.513803 43 H 4.666253 6.969592 3.800487 2.601478 2.694039 6 7 8 9 10 6 N 0.000000 7 N 2.247616 0.000000 8 N 2.184415 1.355005 0.000000 9 N 8.201153 6.628724 6.149890 0.000000 10 N 15.702548 14.235796 13.666040 7.611683 0.000000 11 C 1.353609 1.319078 2.091542 7.831269 15.432163 12 C 1.320973 2.198006 1.339837 7.204995 14.607427 13 C 3.608954 2.433602 1.453709 4.892680 12.325245 14 C 4.486120 2.888241 2.442766 3.774933 11.368598 15 C 4.969076 3.790113 3.313809 3.604530 10.971575 16 C 5.596439 4.286180 4.233430 4.021554 11.123235 17 C 6.183518 5.235296 5.160492 4.831117 11.377967 18 C 6.448110 5.898428 5.526248 5.117011 11.258891 19 C 5.701604 5.397644 4.757518 5.066397 11.453311 20 C 4.809370 4.311213 3.553985 4.521608 11.461491 21 C 5.796382 4.351170 3.768914 2.409268 9.945661 22 C 7.093832 5.400232 5.044816 1.299040 8.870199 23 C 9.190085 7.245621 7.169130 2.303264 7.765908 24 C 9.313223 7.568483 7.251947 1.377665 6.860169 25 C 10.644432 8.981774 8.579529 2.458636 5.385719 26 C 11.820387 10.042566 9.751022 3.743052 4.826096 27 C 13.055350 11.342654 10.983058 4.878350 3.505571 28 C 13.236354 11.692797 11.183508 5.072187 2.591101 29 C 12.206148 10.804645 10.186474 4.219939 3.506486 30 C 10.879035 9.432771 8.847871 2.835923 4.827517 31 C 14.595500 13.097486 12.551604 6.472225 1.157392 32 H 2.150420 2.099882 3.132856 8.588574 16.195289 33 H 2.148867 3.227044 2.129174 7.351999 14.528179 34 H 5.909649 4.276797 4.498477 4.100262 11.199598 35 H 7.481473 6.980142 6.609518 5.572915 11.033132 36 H 6.049645 4.895165 4.044804 2.566901 9.705273 37 H 10.043390 8.016054 8.055788 3.346244 7.733526 38 H 11.859914 9.957664 9.807243 4.102753 5.626599 39 H 13.963203 12.180023 11.889175 5.843172 3.487768 40 H 12.525652 11.278451 10.555550 4.848698 3.489411 41 H 10.104385 8.806060 8.114696 2.457545 5.644348 42 H 3.934175 3.308934 2.068545 4.954712 12.125354 43 H 4.149338 2.781598 2.083617 5.079501 12.382179 11 12 13 14 15 11 C 0.000000 12 C 2.092590 0.000000 13 C 3.482144 2.538826 0.000000 14 C 4.071224 3.615812 1.516470 0.000000 15 C 4.719117 4.150185 2.694712 1.566895 0.000000 16 C 5.118373 5.067148 3.898900 2.589828 1.478731 17 C 5.840924 5.754159 4.985957 3.820388 2.449690 18 C 6.403695 5.887068 5.301752 4.367873 2.816403 19 C 5.878443 4.975232 4.503248 3.883958 2.437056 20 C 4.941975 3.930582 3.175903 2.672375 1.468722 21 C 5.500661 4.804331 2.594081 1.467487 1.581047 22 C 6.623347 6.180836 3.871266 2.617002 2.687410 23 C 8.503252 8.400994 6.064647 4.789122 4.902573 24 C 8.809062 8.386563 6.024920 4.833163 4.741087 25 C 10.211469 9.659210 7.301939 6.185100 5.972961 26 C 11.292572 10.885346 8.497356 7.338677 7.184794 27 C 12.585126 12.075865 9.695793 8.584641 8.357635 28 C 12.903195 12.180009 9.860363 8.844302 8.507522 29 C 11.977755 11.105603 8.858608 7.921448 7.519557 30 C 10.613910 9.802580 7.532188 6.553587 6.194040 31 C 14.299706 13.515508 11.217060 10.236840 9.862856 32 H 1.080572 3.136892 4.464780 4.891659 5.497421 33 H 3.150679 1.079903 2.880029 4.059922 4.441207 34 H 5.196623 5.491565 4.175350 2.766862 2.218691 35 H 7.460453 6.934718 6.345418 5.376751 3.813343 36 H 5.973801 4.906657 2.751013 2.175472 2.209987 37 H 9.268834 9.318527 7.002460 5.728478 5.882133 38 H 11.217890 11.005412 8.614101 7.402943 7.356038 39 H 13.432948 13.016529 10.618460 9.481415 9.291593 40 H 12.408180 11.380024 9.229289 8.394450 7.919167 41 H 9.942598 8.987740 6.803952 5.920450 5.495485 42 H 4.148365 2.668463 1.085197 2.174800 2.906088 43 H 3.894078 3.177819 1.092678 2.117275 3.556760 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.412055 1.446385 0.000000 19 C 2.772332 2.378345 1.348808 0.000000 20 C 2.436834 2.723996 2.345425 1.333347 0.000000 21 C 2.638686 3.740820 4.079874 3.659230 2.647871 22 C 3.116217 4.173980 4.704746 4.629013 3.879352 23 C 4.782632 5.664203 6.412445 6.692474 6.157217 24 C 4.858901 5.622141 6.070973 6.230329 5.773744 25 C 6.103572 6.692043 6.954920 7.133708 6.827389 26 C 7.157509 7.720696 8.093878 8.394847 8.121135 27 C 8.360853 8.821870 9.062410 9.358807 9.176606 28 C 8.653260 9.026365 9.044277 9.235737 9.129011 29 C 7.812115 8.171257 8.046786 8.111736 8.006019 30 C 6.510229 6.970702 6.942889 6.984140 6.776666 31 C 10.012439 10.313479 10.247942 10.441521 10.404452 32 H 5.663766 6.317364 7.005553 6.631963 5.796228 33 H 5.526949 6.121790 6.006657 4.918525 3.928403 34 H 1.081323 2.108214 3.395192 3.853494 3.427058 35 H 3.307663 2.181862 1.088690 2.160342 3.324380 36 H 3.477702 4.394797 4.399394 3.722586 2.719524 37 H 5.618175 6.449420 7.284867 7.666199 7.170447 38 H 7.198350 7.824931 8.379713 8.759006 8.432341 39 H 9.211397 9.666275 9.977765 10.339970 10.165510 40 H 8.312365 8.591229 8.289003 8.260634 8.223879 41 H 5.978630 6.426075 6.254004 6.147710 5.926978 42 H 4.304391 5.236540 5.257149 4.250350 2.950423 43 H 4.681229 5.871833 6.284445 5.535027 4.205621 21 22 23 24 25 21 C 0.000000 22 C 1.477236 0.000000 23 C 3.890080 2.424862 0.000000 24 C 3.615430 2.219629 1.365257 0.000000 25 C 4.864277 3.588303 2.539028 1.474586 0.000000 26 C 6.102681 4.727138 3.023587 2.507552 1.399446 27 C 7.282978 5.975373 4.405832 3.776717 2.419752 28 C 7.447338 6.306917 5.211295 4.269083 2.794618 29 C 6.478600 5.512547 4.953493 3.762178 2.419967 30 C 5.120203 4.128631 3.772973 2.484555 1.398771 31 C 8.823012 7.722892 6.621366 5.702781 4.228328 32 H 6.331045 7.341973 9.050458 9.478218 10.910993 33 H 5.016930 6.464183 8.791874 8.614984 9.792170 34 H 2.952904 3.072198 4.320716 4.695365 6.029617 35 H 4.925110 5.365271 6.837643 6.412517 7.116329 36 H 1.084704 2.125556 4.475244 3.907871 4.939897 37 H 4.931872 3.483202 1.079542 2.208648 2.944153 38 H 6.306652 4.852526 2.723996 2.736997 2.160547 39 H 8.228396 6.869431 5.064213 4.650128 3.401978 40 H 6.932367 6.144276 5.894650 4.629298 3.402402 41 H 4.458165 3.726142 4.039144 2.673954 2.143603 42 H 2.759427 4.148561 6.475411 6.207413 7.352126 43 H 3.057476 4.073907 6.035930 6.088075 7.362231 26 27 28 29 30 26 C 0.000000 27 C 1.383198 0.000000 28 C 2.406285 1.398574 0.000000 29 C 2.783472 2.421086 1.397461 0.000000 30 C 2.409208 2.783380 2.406140 1.384153 0.000000 31 C 3.716895 2.452534 1.433710 2.452646 3.717658 32 H 11.926070 13.247350 13.642829 12.774825 11.400517 33 H 11.078718 12.199461 12.181785 11.031536 9.783745 34 H 6.940792 8.216191 8.679551 7.978691 6.658171 35 H 8.192472 9.047545 8.959935 7.992534 7.015112 36 H 6.269280 7.328615 7.305179 6.207472 4.918624 37 H 2.911206 4.246622 5.288563 5.314242 4.315731 38 H 1.083675 2.128515 3.382053 3.867071 3.397691 39 H 2.144371 1.083754 2.155268 3.402916 3.867129 40 H 3.867379 3.403061 2.154112 1.083913 2.145650 41 H 3.387112 3.865823 3.390385 2.143756 1.082494 42 H 8.629883 9.738801 9.748936 8.644778 7.378933 43 H 8.483574 9.690401 9.918813 8.986312 7.672843 31 32 33 34 35 31 C 0.000000 32 H 15.053483 0.000000 33 H 13.468848 4.166094 0.000000 34 H 10.069569 5.609313 6.096344 0.000000 35 H 10.077605 8.028738 7.000034 4.187950 0.000000 36 H 8.619394 6.900752 4.888243 3.961976 5.178843 37 H 6.627811 9.736947 9.764388 5.030616 7.654705 38 H 4.579156 11.773330 11.298660 6.821857 8.530907 39 H 2.673546 14.052663 13.180874 8.986929 9.939063 40 H 2.673784 13.253369 11.205960 8.598671 8.177352 41 H 4.593662 10.780927 8.895041 6.274108 6.374446 42 H 11.051759 5.198241 2.576877 4.789447 6.247078 43 H 11.274597 4.798668 3.541077 4.769645 7.313009 36 37 38 39 40 36 H 0.000000 37 H 5.545818 0.000000 38 H 6.631306 2.242651 0.000000 39 H 8.331505 4.693108 2.450892 0.000000 40 H 6.517347 6.336149 4.950958 4.297920 0.000000 41 H 4.102012 4.789619 4.289995 4.949577 2.475464 42 H 2.495247 7.477270 8.877685 10.714273 8.893581 43 H 3.193770 6.907181 8.542890 10.572377 9.403993 41 42 43 41 H 0.000000 42 H 6.543512 0.000000 43 H 7.021217 1.774889 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): 0.3203492 0.0637913 0.0616340 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 2859.5145921363 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.003181 -0.001214 0.000708 Rot= 1.000000 0.000021 0.000019 -0.000082 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= 35831808. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 633. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3423 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 633. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1762 1227. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942691 A.U. after 9 cycles NFock= 9 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 -0.000011482 -0.000052338 0.000048881 2 9 -0.000185623 -0.000129826 -0.000048347 3 9 -0.000139527 -0.000074458 0.000079182 4 8 -0.000037642 -0.000028622 -0.000255681 5 1 -0.000013451 0.000013306 0.000186475 6 7 -0.000020640 -0.000003846 -0.000260933 7 7 0.000022267 0.000123497 -0.000035030 8 7 0.000172116 0.000012340 -0.000163059 9 7 -0.000014585 0.000036769 0.000067406 10 7 -0.000039211 0.000127842 0.000301808 11 6 -0.000053220 -0.000221829 0.000038557 12 6 -0.000129740 0.000062431 0.000444798 13 6 -0.000179944 0.000035025 0.000015262 14 6 0.000280491 0.000056934 -0.000023018 15 6 -0.000154069 -0.000030320 0.000231939 16 6 -0.000030587 0.000099321 -0.000026213 17 6 0.000278553 0.000078768 0.000030900 18 6 -0.000066148 0.000012399 0.000047574 19 6 -0.000003034 -0.000013071 -0.000053953 20 6 0.000217637 0.000056657 -0.000116154 21 6 -0.000085145 -0.000016281 -0.000105104 22 6 0.000030970 -0.000060897 -0.000029281 23 6 -0.000001328 0.000077390 -0.000015172 24 6 0.000011272 -0.000006282 0.000006170 25 6 0.000033930 0.000082132 0.000003864 26 6 0.000019965 -0.000021579 -0.000099314 27 6 -0.000035876 0.000068474 0.000143775 28 6 0.000028728 -0.000062647 -0.000010415 29 6 -0.000006316 0.000127081 0.000114618 30 6 -0.000021776 -0.000193306 -0.000086453 31 6 0.000000085 -0.000135414 -0.000338551 32 1 0.000002156 -0.000003282 -0.000018634 33 1 0.000029788 -0.000008300 0.000023795 34 1 -0.000007615 -0.000014331 -0.000016085 35 1 0.000043811 0.000011156 0.000005051 36 1 0.000003961 0.000031363 -0.000028371 37 1 0.000010837 -0.000020881 -0.000038179 38 1 -0.000006159 0.000015839 0.000007919 39 1 0.000013242 0.000005262 -0.000023104 40 1 -0.000002509 -0.000037035 -0.000015278 41 1 0.000004825 0.000021114 -0.000000086 42 1 0.000016184 -0.000007877 0.000009383 43 1 0.000024809 -0.000012682 -0.000000939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444798 RMS 0.000103722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000326739 RMS 0.000050886 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= -2.12D-06 DEPred=-2.23D-06 R= 9.50D-01 TightC=F SS= 1.41D+00 RLast= 1.93D-02 DXNew= 5.0454D-01 5.7894D-02 Trust test= 9.50D-01 RLast= 1.93D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00177 0.00607 0.01063 0.01100 0.01152 Eigenvalues --- 0.01445 0.01537 0.01654 0.01686 0.01765 Eigenvalues --- 0.01803 0.01848 0.01970 0.01990 0.02049 Eigenvalues --- 0.02113 0.02124 0.02138 0.02174 0.02178 Eigenvalues --- 0.02208 0.02209 0.02231 0.02235 0.02240 Eigenvalues --- 0.02313 0.02399 0.02429 0.02494 0.02508 Eigenvalues --- 0.02553 0.02578 0.02657 0.02910 0.03503 Eigenvalues --- 0.04290 0.04661 0.05538 0.05769 0.06525 Eigenvalues --- 0.08483 0.09171 0.09290 0.11007 0.12907 Eigenvalues --- 0.12976 0.15826 0.15932 0.15990 0.15999 Eigenvalues --- 0.16000 0.16001 0.16006 0.16008 0.16111 Eigenvalues --- 0.16780 0.17650 0.17865 0.20383 0.21019 Eigenvalues --- 0.22032 0.22964 0.22989 0.23156 0.23342 Eigenvalues --- 0.23889 0.24150 0.24302 0.24603 0.24669 Eigenvalues --- 0.24955 0.24991 0.25001 0.25908 0.26830 Eigenvalues --- 0.29648 0.30330 0.30517 0.31199 0.31533 Eigenvalues --- 0.33236 0.33382 0.34439 0.34574 0.35003 Eigenvalues --- 0.35228 0.35253 0.35355 0.35374 0.35448 Eigenvalues --- 0.35474 0.35530 0.35681 0.35753 0.35815 Eigenvalues --- 0.35939 0.36018 0.36125 0.40344 0.42132 Eigenvalues --- 0.42344 0.42749 0.43289 0.46015 0.46355 Eigenvalues --- 0.47059 0.47978 0.48259 0.48946 0.49595 Eigenvalues --- 0.50323 0.51501 0.51972 0.52724 0.54540 Eigenvalues --- 0.55365 0.55932 0.58179 0.59173 0.61445 Eigenvalues --- 0.64785 0.66670 1.34454 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-3.00956540D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03121 0.25986 -0.15433 -0.10571 -0.05497 RFO-DIIS coefs: -0.13449 0.08428 0.05390 0.02023 Iteration 1 RMS(Cart)= 0.00172244 RMS(Int)= 0.00000248 Iteration 2 RMS(Cart)= 0.00000183 RMS(Int)= 0.00000207 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29537 0.00001 0.00017 -0.00002 0.00015 3.29552 R2 3.24094 -0.00003 0.00003 -0.00009 -0.00007 3.24087 R3 2.54039 0.00023 -0.00052 0.00053 0.00000 2.54039 R4 2.55824 -0.00017 0.00059 -0.00050 0.00008 2.55833 R5 1.85526 -0.00018 0.00002 -0.00028 -0.00026 1.85500 R6 2.60620 0.00004 0.00013 0.00001 0.00014 2.60635 R7 2.55795 0.00012 0.00002 0.00017 0.00019 2.55815 R8 2.49628 0.00030 -0.00037 0.00054 0.00018 2.49645 R9 2.56059 -0.00001 0.00022 -0.00017 0.00005 2.56064 R10 2.49270 -0.00005 -0.00006 -0.00003 -0.00009 2.49261 R11 2.53193 -0.00024 0.00034 -0.00048 -0.00013 2.53179 R12 2.74711 -0.00002 -0.00013 0.00009 -0.00005 2.74707 R13 2.45483 0.00007 -0.00013 0.00015 0.00002 2.45485 R14 2.60341 -0.00002 0.00023 -0.00016 0.00007 2.60348 R15 2.18715 0.00033 0.00022 0.00013 0.00035 2.18750 R16 2.04199 0.00001 -0.00003 0.00004 0.00001 2.04199 R17 2.04072 0.00001 -0.00003 0.00002 -0.00001 2.04071 R18 2.86571 -0.00013 0.00032 -0.00034 -0.00002 2.86569 R19 2.05073 0.00000 -0.00003 -0.00001 -0.00004 2.05068 R20 2.06486 0.00002 -0.00017 0.00012 -0.00005 2.06481 R21 2.96100 -0.00000 -0.00027 0.00051 0.00025 2.96125 R22 2.77315 0.00001 -0.00005 0.00002 -0.00003 2.77312 R23 2.79440 -0.00005 -0.00010 -0.00011 -0.00020 2.79419 R24 2.77548 -0.00000 0.00008 0.00003 0.00011 2.77559 R25 2.98775 -0.00004 -0.00027 -0.00019 -0.00047 2.98727 R26 2.54029 -0.00008 0.00020 -0.00020 0.00000 2.54029 R27 2.04340 0.00001 -0.00001 0.00003 0.00002 2.04342 R28 2.73327 0.00002 0.00012 -0.00006 0.00006 2.73334 R29 2.54888 0.00002 -0.00010 0.00010 -0.00001 2.54887 R30 2.05733 -0.00003 0.00005 -0.00008 -0.00004 2.05729 R31 2.51966 0.00001 -0.00040 0.00022 -0.00019 2.51947 R32 2.79157 0.00003 0.00005 0.00003 0.00008 2.79165 R33 2.04979 0.00002 -0.00005 0.00005 0.00000 2.04980 R34 2.57996 -0.00001 -0.00003 0.00001 -0.00002 2.57994 R35 2.04004 -0.00001 -0.00001 -0.00002 -0.00003 2.04000 R36 2.78656 0.00000 -0.00002 0.00002 0.00001 2.78657 R37 2.64457 -0.00000 0.00005 -0.00002 0.00002 2.64459 R38 2.64329 -0.00010 0.00030 -0.00031 -0.00002 2.64328 R39 2.61387 0.00010 -0.00018 0.00026 0.00008 2.61395 R40 2.04785 -0.00002 -0.00003 -0.00003 -0.00006 2.04779 R41 2.64292 -0.00006 0.00014 -0.00016 -0.00002 2.64290 R42 2.04800 -0.00003 0.00002 -0.00007 -0.00005 2.04795 R43 2.64082 -0.00000 0.00006 -0.00003 0.00003 2.64085 R44 2.70932 -0.00003 -0.00004 -0.00004 -0.00008 2.70924 R45 2.61567 0.00010 -0.00025 0.00028 0.00004 2.61571 R46 2.04830 -0.00004 0.00006 -0.00012 -0.00006 2.04824 R47 2.04562 0.00001 -0.00007 0.00006 -0.00001 2.04561 A1 1.55369 -0.00002 0.00018 -0.00021 -0.00002 1.55367 A2 1.86897 0.00004 -0.00007 0.00024 0.00017 1.86915 A3 1.79690 -0.00004 0.00026 -0.00016 0.00010 1.79700 A4 1.79608 0.00009 0.00002 0.00020 0.00022 1.79630 A5 1.90763 0.00006 -0.00009 0.00006 -0.00003 1.90760 A6 2.09537 -0.00000 -0.00051 0.00032 -0.00019 2.09518 A7 2.28012 -0.00006 0.00060 -0.00038 0.00022 2.28034 A8 1.95491 -0.00001 0.00003 -0.00005 -0.00002 1.95489 A9 1.99799 -0.00009 -0.00009 -0.00015 -0.00024 1.99775 A10 2.15951 0.00003 0.00014 -0.00002 0.00012 2.15962 A11 2.12569 0.00006 -0.00005 0.00018 0.00013 2.12581 A12 1.92614 -0.00003 -0.00010 0.00005 -0.00005 1.92609 A13 2.21195 0.00003 0.00026 -0.00002 0.00025 2.21220 A14 2.14509 -0.00001 -0.00016 -0.00003 -0.00020 2.14489 A15 1.93103 -0.00004 -0.00027 0.00027 0.00000 1.93103 A16 1.88928 0.00002 0.00034 -0.00012 0.00022 1.88950 A17 1.90239 -0.00000 0.00000 -0.00016 -0.00016 1.90224 A18 1.96115 -0.00001 0.00036 -0.00023 0.00013 1.96129 A19 1.87391 0.00004 -0.00058 0.00043 -0.00015 1.87377 A20 1.90533 -0.00001 0.00013 -0.00019 -0.00006 1.90527 A21 1.97113 0.00002 -0.00038 0.00024 -0.00013 1.97099 A22 2.00586 -0.00000 -0.00009 -0.00014 -0.00024 2.00562 A23 2.00646 0.00001 -0.00004 0.00014 0.00010 2.00656 A24 2.12640 -0.00002 0.00023 -0.00002 0.00021 2.12661 A25 2.10759 -0.00001 0.00053 -0.00023 0.00030 2.10789 A26 2.03276 0.00007 -0.00018 -0.00001 -0.00019 2.03257 A27 2.15259 -0.00009 -0.00050 -0.00013 -0.00063 2.15196 A28 1.94664 -0.00000 0.00016 -0.00014 0.00002 1.94666 A29 2.07924 0.00005 0.00020 0.00030 0.00049 2.07973 A30 2.10243 -0.00002 0.00018 0.00011 0.00028 2.10271 A31 2.10007 0.00002 0.00033 -0.00009 0.00025 2.10032 A32 2.08277 0.00000 -0.00017 0.00010 -0.00007 2.08270 A33 2.10024 -0.00002 -0.00016 -0.00000 -0.00017 2.10007 A34 2.10811 -0.00008 0.00035 -0.00041 -0.00006 2.10805 A35 2.07196 0.00006 0.00016 0.00015 0.00030 2.07226 A36 2.08688 0.00002 -0.00051 0.00022 -0.00028 2.08659 A37 2.03452 -0.00003 -0.00019 -0.00001 -0.00020 2.03432 A38 2.06119 0.00005 -0.00008 0.00026 0.00018 2.06136 A39 2.17256 -0.00002 0.00022 -0.00021 0.00002 2.17258 A40 2.12861 -0.00001 0.00054 -0.00033 0.00021 2.12882 A41 2.05390 -0.00005 -0.00029 0.00009 -0.00020 2.05370 A42 2.11362 0.00006 0.00037 -0.00017 0.00020 2.11383 A43 2.10800 -0.00000 -0.00014 0.00014 0.00000 2.10800 A44 2.18904 0.00007 -0.00016 0.00026 0.00010 2.18914 A45 2.02703 -0.00007 -0.00013 -0.00010 -0.00023 2.02680 A46 2.14577 0.00003 0.00002 0.00015 0.00018 2.14595 A47 1.93063 -0.00004 0.00028 -0.00046 -0.00018 1.93046 A48 1.94090 0.00000 0.00006 -0.00007 -0.00001 1.94089 A49 1.98893 -0.00001 -0.00016 0.00014 -0.00002 1.98891 A50 2.19479 0.00005 -0.00017 0.00018 0.00001 2.19480 A51 2.09917 -0.00005 0.00032 -0.00030 0.00002 2.09919 A52 1.93371 0.00004 -0.00021 0.00027 0.00006 1.93377 A53 2.10072 -0.00007 0.00045 -0.00051 -0.00006 2.10066 A54 2.24874 0.00002 -0.00024 0.00024 0.00000 2.24875 A55 1.99349 -0.00001 0.00014 -0.00015 -0.00001 1.99349 A56 2.07772 -0.00000 0.00003 -0.00002 0.00000 2.07772 A57 2.21197 0.00002 -0.00017 0.00017 0.00000 2.21198 A58 2.12015 0.00002 -0.00014 0.00015 0.00001 2.12016 A59 2.08865 -0.00000 0.00002 -0.00002 -0.00000 2.08865 A60 2.07438 -0.00002 0.00012 -0.00013 -0.00001 2.07438 A61 2.10871 0.00001 -0.00007 0.00008 0.00000 2.10871 A62 2.10150 0.00000 0.00005 0.00000 0.00005 2.10155 A63 2.07298 -0.00001 0.00002 -0.00008 -0.00005 2.07292 A64 2.09036 -0.00001 -0.00004 -0.00002 -0.00006 2.09029 A65 2.09884 -0.00000 -0.00002 -0.00002 -0.00004 2.09880 A66 2.09399 0.00002 0.00006 0.00004 0.00010 2.09409 A67 2.09389 0.00001 0.00012 -0.00000 0.00011 2.09401 A68 2.09389 -0.00000 -0.00011 0.00006 -0.00006 2.09383 A69 2.09540 -0.00001 -0.00001 -0.00005 -0.00006 2.09535 A70 2.09035 -0.00003 -0.00003 -0.00008 -0.00011 2.09024 A71 2.09352 0.00002 0.00002 0.00008 0.00010 2.09362 A72 2.09931 0.00000 0.00000 0.00001 0.00001 2.09932 A73 2.10867 0.00003 -0.00010 0.00016 0.00006 2.10874 A74 2.07638 0.00000 0.00000 0.00001 0.00001 2.07640 A75 2.09813 -0.00003 0.00010 -0.00018 -0.00008 2.09805 A76 3.14107 0.00004 0.00047 -0.00000 0.00047 3.14154 A77 3.14063 0.00008 0.00033 0.00136 0.00169 3.14232 D1 0.00893 0.00002 0.00041 -0.00033 0.00008 0.00901 D2 3.12420 0.00002 0.00001 0.00034 0.00035 3.12455 D3 -0.00769 -0.00002 -0.00041 0.00033 -0.00008 -0.00777 D4 3.13842 -0.00000 -0.00008 0.00015 0.00007 3.13849 D5 -0.81894 0.00004 0.00100 0.00061 0.00161 -0.81733 D6 1.72784 0.00002 0.00074 0.00072 0.00146 1.72929 D7 2.95016 0.00001 0.00064 0.00049 0.00113 2.95129 D8 -0.00833 0.00002 0.00026 -0.00044 -0.00017 -0.00851 D9 3.13399 -0.00000 -0.00010 0.00016 0.00006 3.13406 D10 0.00727 -0.00001 -0.00007 0.00019 0.00012 0.00739 D11 -3.13117 -0.00002 0.00014 -0.00031 -0.00017 -3.13134 D12 -0.00093 0.00002 0.00028 -0.00035 -0.00007 -0.00100 D13 3.12951 -0.00000 0.00089 -0.00114 -0.00025 3.12925 D14 0.00585 -0.00003 -0.00034 0.00049 0.00015 0.00600 D15 -3.13646 -0.00000 0.00001 -0.00009 -0.00008 -3.13654 D16 -0.00423 -0.00001 -0.00014 0.00010 -0.00004 -0.00427 D17 3.13435 0.00000 -0.00034 0.00057 0.00024 3.13459 D18 -3.13310 0.00002 -0.00081 0.00099 0.00018 -3.13293 D19 0.00548 0.00003 -0.00101 0.00147 0.00045 0.00594 D20 -0.86473 -0.00002 -0.00296 0.00001 -0.00295 -0.86767 D21 -3.02069 -0.00000 -0.00346 0.00020 -0.00326 -3.02395 D22 1.19201 0.00000 -0.00382 0.00060 -0.00322 1.18879 D23 2.26299 -0.00005 -0.00221 -0.00097 -0.00318 2.25981 D24 0.10703 -0.00003 -0.00272 -0.00077 -0.00349 0.10353 D25 -1.96346 -0.00003 -0.00308 -0.00038 -0.00346 -1.96691 D26 -0.00755 -0.00001 -0.00029 0.00024 -0.00005 -0.00760 D27 -3.12440 -0.00002 0.00010 -0.00040 -0.00030 -3.12470 D28 0.00141 -0.00000 -0.00004 0.00002 -0.00002 0.00140 D29 -3.14017 0.00000 -0.00004 0.00005 0.00000 -3.14016 D30 1.15081 -0.00001 -0.00005 -0.00005 -0.00010 1.15071 D31 -1.34962 -0.00000 0.00038 -0.00013 0.00025 -1.34937 D32 -2.65876 0.00003 0.00007 0.00025 0.00032 -2.65845 D33 -3.01845 -0.00002 0.00044 -0.00017 0.00027 -3.01818 D34 0.76430 -0.00001 0.00087 -0.00025 0.00062 0.76492 D35 -0.54484 0.00002 0.00057 0.00012 0.00069 -0.54415 D36 -0.92327 -0.00002 0.00045 -0.00027 0.00018 -0.92309 D37 2.85948 -0.00000 0.00088 -0.00035 0.00053 2.86001 D38 1.55034 0.00003 0.00057 0.00003 0.00060 1.55094 D39 -0.03586 -0.00001 -0.00040 -0.00020 -0.00060 -0.03645 D40 -2.56503 0.00004 0.00050 0.00035 0.00084 -2.56418 D41 2.45293 -0.00001 -0.00093 0.00001 -0.00092 2.45202 D42 -0.07624 0.00003 -0.00003 0.00056 0.00052 -0.07571 D43 0.09776 0.00004 0.00016 0.00055 0.00071 0.09847 D44 2.67233 0.00003 -0.00028 0.00070 0.00042 2.67275 D45 -2.36330 -0.00001 0.00015 0.00021 0.00036 -2.36294 D46 0.21126 -0.00002 -0.00029 0.00036 0.00008 0.21134 D47 -2.85882 0.00005 0.00180 0.00024 0.00204 -2.85678 D48 0.29852 0.00004 0.00184 -0.00025 0.00158 0.30010 D49 -0.25976 -0.00002 0.00079 -0.00025 0.00055 -0.25922 D50 2.89757 -0.00003 0.00083 -0.00074 0.00009 2.89766 D51 2.31540 -0.00000 0.00172 0.00022 0.00194 2.31734 D52 -0.81045 -0.00001 0.00176 -0.00028 0.00148 -0.80897 D53 0.03872 -0.00000 -0.00220 -0.00039 -0.00258 0.03614 D54 3.04905 -0.00000 -0.00261 0.00014 -0.00247 3.04658 D55 -2.51666 0.00002 -0.00125 0.00010 -0.00115 -2.51781 D56 0.49367 0.00001 -0.00167 0.00063 -0.00104 0.49263 D57 1.19989 -0.00003 -0.00220 -0.00044 -0.00264 1.19725 D58 -2.07297 -0.00003 -0.00261 0.00009 -0.00253 -2.07550 D59 -0.21195 -0.00001 -0.00010 -0.00059 -0.00069 -0.21263 D60 -2.56418 0.00001 -0.00059 -0.00006 -0.00065 -2.56483 D61 2.31203 0.00002 0.00091 -0.00015 0.00076 2.31279 D62 -0.04020 0.00004 0.00041 0.00037 0.00079 -0.03941 D63 3.13389 -0.00000 -0.00052 0.00017 -0.00035 3.13354 D64 -0.20283 0.00000 -0.00052 -0.00006 -0.00057 -0.20340 D65 -0.02360 0.00001 -0.00056 0.00067 0.00011 -0.02349 D66 2.92287 0.00001 -0.00055 0.00044 -0.00011 2.92276 D67 -2.84881 0.00001 0.00086 -0.00018 0.00069 -2.84812 D68 0.46910 0.00000 0.00109 -0.00038 0.00072 0.46981 D69 0.48386 0.00002 0.00083 0.00011 0.00095 0.48481 D70 -2.48141 0.00001 0.00106 -0.00010 0.00097 -2.48044 D71 -0.25614 -0.00002 -0.00180 0.00031 -0.00149 -0.25763 D72 2.69663 -0.00001 -0.00209 0.00058 -0.00150 2.69513 D73 2.76342 0.00001 0.00172 -0.00008 0.00165 2.76507 D74 -0.24239 0.00002 0.00221 -0.00064 0.00156 -0.24082 D75 -0.08867 -0.00003 0.00006 -0.00040 -0.00033 -0.08900 D76 3.02507 -0.00003 -0.00037 0.00032 -0.00005 3.02502 D77 1.24824 0.00003 -0.00005 0.00015 0.00010 1.24835 D78 -1.92120 0.00003 -0.00049 0.00087 0.00038 -1.92082 D79 -2.68668 -0.00000 0.00053 -0.00053 0.00000 -2.68667 D80 0.42706 0.00000 0.00010 0.00019 0.00029 0.42735 D81 0.00533 0.00001 0.00035 -0.00027 0.00008 0.00541 D82 -3.13627 0.00001 0.00035 -0.00030 0.00005 -3.13622 D83 -3.14126 -0.00000 -0.00002 -0.00008 -0.00010 -3.14136 D84 0.00032 -0.00001 -0.00001 -0.00011 -0.00012 0.00020 D85 -3.12637 -0.00002 -0.00097 -0.00053 -0.00149 -3.12786 D86 0.01516 -0.00001 -0.00101 -0.00044 -0.00145 0.01371 D87 0.01524 -0.00001 -0.00097 -0.00050 -0.00147 0.01377 D88 -3.12642 -0.00001 -0.00102 -0.00041 -0.00143 -3.12784 D89 -3.14066 0.00000 -0.00009 0.00005 -0.00004 -3.14070 D90 0.00207 -0.00000 -0.00017 0.00004 -0.00014 0.00194 D91 0.00099 -0.00000 -0.00004 -0.00004 -0.00008 0.00091 D92 -3.13946 -0.00000 -0.00013 -0.00005 -0.00018 -3.13963 D93 3.14113 -0.00000 0.00009 -0.00007 0.00002 3.14115 D94 -0.00054 -0.00000 0.00004 -0.00001 0.00003 -0.00051 D95 -0.00052 0.00000 0.00005 0.00001 0.00006 -0.00046 D96 3.14100 0.00000 -0.00001 0.00007 0.00007 3.14106 D97 -0.00073 0.00000 0.00002 0.00005 0.00007 -0.00066 D98 3.14150 0.00000 -0.00003 0.00002 -0.00001 3.14149 D99 3.13974 0.00000 0.00010 0.00006 0.00016 3.13990 D100 -0.00121 0.00000 0.00005 0.00004 0.00008 -0.00113 D101 -0.00002 -0.00000 0.00001 -0.00003 -0.00003 -0.00004 D102 -3.14111 -0.00001 0.00002 -0.00013 -0.00011 -3.14122 D103 3.14094 0.00000 0.00006 -0.00001 0.00005 3.14099 D104 -0.00015 -0.00000 0.00007 -0.00011 -0.00003 -0.00019 D105 0.00048 0.00000 -0.00000 0.00001 0.00001 0.00049 D106 -3.14139 0.00000 -0.00001 -0.00000 -0.00001 -3.14140 D107 3.14157 0.00001 -0.00002 0.00011 0.00009 -3.14152 D108 -0.00030 0.00000 -0.00002 0.00010 0.00008 -0.00022 D109 -0.00021 -0.00000 -0.00003 0.00000 -0.00002 -0.00023 D110 3.14146 -0.00000 0.00003 -0.00006 -0.00003 3.14143 D111 -3.14152 0.00000 -0.00002 0.00001 -0.00001 -3.14153 D112 0.00015 -0.00000 0.00003 -0.00005 -0.00002 0.00013 Item Value Threshold Converged? Maximum Force 0.000327 0.000002 NO RMS Force 0.000051 0.000001 NO Maximum Displacement 0.010900 0.000006 NO RMS Displacement 0.001722 0.000004 NO Predicted change in Energy=-1.240062D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.731658 5.276110 7.317716 2 9 0 -1.125870 7.888097 3.781577 3 9 0 3.836517 9.715878 3.955499 4 8 0 3.137481 5.676431 4.876649 5 1 0 3.370874 5.430366 3.955471 6 7 0 5.324854 7.402295 0.968618 7 7 0 4.488943 6.003111 2.516112 8 7 0 4.996237 7.111220 3.108448 9 7 0 2.017546 7.546804 8.471274 10 7 0 -0.453381 9.375025 15.434777 11 6 0 4.706134 6.228013 1.234672 12 6 0 5.485339 7.931155 2.168521 13 6 0 4.934244 7.257188 4.553456 14 6 0 3.530266 6.985988 5.058375 15 6 0 2.383058 8.044475 4.920213 16 6 0 1.044738 7.523353 4.568558 17 6 0 0.090997 8.353744 4.112631 18 6 0 0.287024 9.783907 4.203918 19 6 0 1.563350 10.219842 4.188820 20 6 0 2.593108 9.396022 4.384944 21 6 0 3.041433 7.613885 6.291363 22 6 0 2.290834 6.927334 7.362621 23 6 0 1.088613 5.482022 8.894199 24 6 0 1.332941 6.743175 9.356464 25 6 0 0.941991 7.293135 10.667614 26 6 0 0.259843 6.517119 11.611520 27 6 0 -0.101310 7.047200 12.837056 28 6 0 0.218089 8.374506 13.140733 29 6 0 0.899802 9.159805 12.207181 30 6 0 1.255785 8.619084 10.983730 31 6 0 -0.153731 8.928206 14.409817 32 1 0 4.408323 5.520733 0.473943 33 1 0 5.937547 8.884265 2.399322 34 1 0 0.836434 6.469873 4.695325 35 1 0 -0.573612 10.405158 4.445904 36 1 0 3.649876 8.417663 6.691769 37 1 0 0.576822 4.668214 9.385278 38 1 0 0.005686 5.486458 11.393754 39 1 0 -0.629473 6.437971 13.561176 40 1 0 1.147316 10.188367 12.442974 41 1 0 1.783839 9.220884 10.255185 42 1 0 5.280148 8.253318 4.809735 43 1 0 5.594690 6.518595 5.014088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243303 0.000000 3 F 5.953695 5.291154 0.000000 4 O 2.845242 4.926135 4.201703 0.000000 5 H 3.743730 5.127512 4.310735 0.981625 0.000000 6 N 7.598866 7.054118 4.060699 4.799574 4.077724 7 N 5.584492 6.056459 4.035113 2.739581 1.910463 8 N 5.634097 6.207804 2.974339 2.939410 2.486870 9 N 2.562904 5.656041 5.329705 4.204031 5.167521 10 N 9.352121 11.766914 12.259413 11.749381 12.726339 11 C 6.837913 6.576844 4.508252 4.003613 3.133993 12 C 6.903158 6.805283 3.016147 4.234404 3.730696 13 C 4.671441 6.141565 2.758209 2.414872 2.477698 14 C 3.356084 4.911580 2.960139 1.379219 1.913573 15 C 3.719703 3.692359 2.415948 2.485696 2.956361 16 C 3.616605 2.337502 3.602365 2.808134 3.188633 17 C 4.736684 1.344317 3.988611 4.127081 4.396411 18 C 5.665946 2.401820 3.558825 5.044703 5.340896 19 C 5.853102 3.582567 2.340022 4.857322 5.124516 20 C 5.130002 4.058162 1.353808 3.791236 4.063962 21 C 2.869513 4.872436 3.241419 2.400911 3.214448 22 C 1.743914 5.041905 4.666218 2.908888 3.875057 23 C 1.714994 6.068940 7.061676 4.514019 5.440810 24 C 2.543177 6.199674 6.653967 4.946014 5.920081 25 C 3.989208 7.214398 7.700679 6.400718 7.377143 26 C 4.705645 8.068940 9.035448 7.371977 8.335144 27 C 6.079444 9.151968 10.075235 8.702692 9.672267 28 C 6.767457 9.467662 9.962972 9.170471 10.147761 29 C 6.299360 8.758504 8.776318 8.418896 9.386459 30 C 4.984134 7.620868 7.566978 7.035370 8.002371 31 C 8.196975 10.723170 11.217632 10.596576 11.573723 32 H 7.352660 6.868198 5.481555 4.585096 3.633938 33 H 7.409378 7.266005 2.743647 4.926228 4.575896 34 H 3.017189 2.587843 4.481561 2.440747 2.837489 35 H 6.314168 2.661187 4.490528 6.026493 6.367735 36 H 3.733728 5.617597 3.034365 3.327396 4.060678 37 H 2.444994 6.683433 8.098581 5.282160 6.153894 38 H 4.431400 8.061856 9.375014 7.233041 8.164293 39 H 6.775371 9.898981 11.088678 9.496889 10.454071 40 H 7.123201 9.245454 8.915844 9.031479 9.981006 41 H 4.918606 7.221518 6.644136 6.582108 7.521509 42 H 5.267402 6.498274 2.225505 3.351992 3.513425 43 H 4.666207 6.968539 3.799264 2.601155 2.692633 6 7 8 9 10 6 N 0.000000 7 N 2.247488 0.000000 8 N 2.184396 1.355033 0.000000 9 N 8.200550 6.629837 6.149979 0.000000 10 N 15.701892 14.236863 13.666072 7.611718 0.000000 11 C 1.353712 1.319031 2.091710 7.831738 15.432668 12 C 1.321067 2.197949 1.339767 7.204027 14.606392 13 C 3.608975 2.433469 1.453685 4.892883 12.325375 14 C 4.485529 2.889327 2.442738 3.775012 11.368669 15 C 4.968064 3.792310 3.313935 3.604346 10.971408 16 C 5.594070 4.287915 4.232744 4.022200 11.124197 17 C 6.179266 5.236055 5.158840 4.833272 11.381140 18 C 6.443522 5.899087 5.524491 5.119538 11.262662 19 C 5.697120 5.397950 4.755570 5.068613 11.456547 20 C 4.807147 4.312606 3.553138 4.522054 11.462126 21 C 5.795723 4.352287 3.768936 2.409327 9.945720 22 C 7.093246 5.401344 5.044899 1.299053 8.870265 23 C 9.189560 7.246638 7.169291 2.303281 7.766104 24 C 9.312667 7.569574 7.252096 1.377703 6.860282 25 C 10.643868 8.982873 8.579685 2.458674 5.385830 26 C 11.819866 10.043701 9.751340 3.743116 4.826344 27 C 13.054852 11.343827 10.983392 4.878443 3.505834 28 C 13.235733 11.693856 11.183619 5.072178 2.591244 29 C 12.205540 10.805714 10.186482 4.219967 3.506394 30 C 10.878436 9.433831 8.847864 2.835930 4.827475 31 C 14.594832 13.098504 12.551675 6.472172 1.157575 32 H 2.150583 2.099915 3.133035 8.589417 16.196243 33 H 2.149079 3.226941 2.128994 7.350089 14.526110 34 H 5.907933 4.278745 4.498162 4.100316 11.199971 35 H 7.476671 6.980801 6.607726 5.575652 11.037706 36 H 6.049048 4.895938 4.044709 2.567009 9.705330 37 H 10.042867 8.016987 8.055936 3.346246 7.733810 38 H 11.859487 9.958867 9.807739 4.102864 5.626860 39 H 13.962681 12.181162 11.889550 5.843229 3.488219 40 H 12.524970 11.279425 10.555397 4.848666 3.489218 41 H 10.103780 8.807093 8.114557 2.457540 5.644208 42 H 3.934517 3.309101 2.068665 4.954856 12.125308 43 H 4.149647 2.779979 2.083463 5.079892 12.382613 11 12 13 14 15 11 C 0.000000 12 C 2.092827 0.000000 13 C 3.482178 2.538868 0.000000 14 C 4.071597 3.614817 1.516458 0.000000 15 C 4.720109 4.148348 2.694974 1.567026 0.000000 16 C 5.118450 5.064130 3.898632 2.589698 1.478624 17 C 5.839595 5.749528 4.985359 3.820178 2.449771 18 C 6.402292 5.882007 5.301240 4.367730 2.816391 19 C 5.876970 4.970079 4.502577 3.883644 2.437022 20 C 4.942203 3.927259 3.175520 2.672085 1.468779 21 C 5.501091 4.803245 2.594280 1.467471 1.580797 22 C 6.623782 6.179902 3.871412 2.617094 2.687353 23 C 8.503606 8.400249 6.064828 4.789272 4.902481 24 C 8.809502 8.385716 6.025154 4.833297 4.740934 25 C 10.211937 9.658347 7.302212 6.185230 5.972756 26 C 11.293010 10.884647 8.497882 7.338884 7.184320 27 C 12.585623 12.075167 9.696336 8.584868 8.357215 28 C 12.903653 12.179077 9.860621 8.844377 8.507230 29 C 11.978294 11.104567 8.858678 7.921505 7.519569 30 C 10.614437 9.801544 7.532214 6.553632 6.194123 31 C 14.300132 13.514531 11.217292 10.236870 9.862498 32 H 1.080577 3.137148 4.464784 4.892339 5.499117 33 H 3.150946 1.079898 2.879981 4.058204 4.437852 34 H 5.197037 5.489299 4.175169 2.766751 2.218556 35 H 7.458973 6.929506 6.344901 5.376585 3.813095 36 H 5.974124 4.905648 2.751125 2.175310 2.209640 37 H 9.269120 9.317827 7.002601 5.728612 5.882043 38 H 11.218336 11.004910 8.614861 7.403261 7.355411 39 H 13.433372 13.015879 10.619091 9.481634 9.290987 40 H 12.408692 11.378832 9.229146 8.394402 7.919297 41 H 9.943175 8.986580 6.803739 5.920439 5.495901 42 H 4.148787 2.668690 1.085175 2.174864 2.906709 43 H 3.893322 3.178763 1.092653 2.117135 3.556923 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411887 1.446419 0.000000 19 C 2.772041 2.378224 1.348805 0.000000 20 C 2.436811 2.724161 2.345474 1.333246 0.000000 21 C 2.638759 3.741569 4.080833 3.660113 2.647913 22 C 3.116854 4.175687 4.706662 4.630643 3.879736 23 C 4.783317 5.666164 6.414631 6.694244 6.157619 24 C 4.859607 5.624424 6.073609 6.232563 5.774221 25 C 6.104264 6.694542 6.957894 7.136279 6.827904 26 C 7.157645 7.722373 8.096000 8.396771 8.121306 27 C 8.361112 8.823810 9.064846 9.361022 9.176876 28 C 8.653900 9.029020 9.047531 9.238600 9.129515 29 C 7.813292 8.174695 8.050914 8.115299 8.006902 30 C 6.511497 6.974176 6.947025 6.987690 6.777613 31 C 10.013007 10.316101 10.251188 10.444399 10.404905 32 H 5.664810 6.317065 7.005175 6.631426 5.797309 33 H 5.522431 6.115474 5.999528 4.911177 3.922991 34 H 1.081333 2.108122 3.395019 3.853209 3.427037 35 H 3.307401 2.181989 1.088671 2.160334 3.324182 36 H 3.477723 4.395641 4.400545 3.723733 2.719446 37 H 5.618857 6.451354 7.287029 7.667919 7.170838 38 H 7.198046 7.825813 8.380987 8.760268 8.432251 39 H 9.211309 9.667692 9.979656 10.341764 10.165546 40 H 8.313798 8.595130 8.293716 8.264692 8.224961 41 H 5.980435 6.430289 6.259016 6.152017 5.928349 42 H 4.304616 5.236729 5.257472 4.250569 2.950662 43 H 4.680823 5.871204 6.284103 5.534618 4.205342 21 22 23 24 25 21 C 0.000000 22 C 1.477276 0.000000 23 C 3.890128 2.424870 0.000000 24 C 3.615512 2.219658 1.365244 0.000000 25 C 4.864371 3.588338 2.539021 1.474589 0.000000 26 C 6.102803 4.727192 3.023594 2.507572 1.399459 27 C 7.283135 5.975463 4.405885 3.776775 2.419801 28 C 7.447394 6.306913 5.211269 4.269055 2.794587 29 C 6.478684 5.512590 4.953543 3.762220 2.420021 30 C 5.120280 4.128653 3.772962 2.484549 1.398763 31 C 8.823027 7.722846 6.621302 5.702713 4.228256 32 H 6.331829 7.342764 9.051115 9.479004 10.911819 33 H 5.014910 6.462386 8.790384 8.613274 9.790400 34 H 2.952647 3.072298 4.320877 4.695469 6.029688 35 H 4.926001 5.367267 6.840145 6.415502 7.119791 36 H 1.084706 2.125586 4.475349 3.908030 4.940096 37 H 4.931895 3.483188 1.079524 2.208621 2.944137 38 H 6.306829 4.852634 2.724064 2.737059 2.160561 39 H 8.228518 6.869480 5.064221 4.650142 3.401986 40 H 6.932384 6.144262 5.894653 4.629293 3.402415 41 H 4.458236 3.726169 4.039147 2.673958 2.143600 42 H 2.759700 4.148670 6.475484 6.207554 7.352299 43 H 3.057811 4.074081 6.036097 6.088445 7.362736 26 27 28 29 30 26 C 0.000000 27 C 1.383241 0.000000 28 C 2.406267 1.398562 0.000000 29 C 2.783549 2.421171 1.397479 0.000000 30 C 2.409207 2.783405 2.406095 1.384173 0.000000 31 C 3.716833 2.452450 1.433669 2.452586 3.717575 32 H 11.926789 13.248149 13.643667 12.775815 11.401487 33 H 11.077197 12.197905 12.179900 11.029455 9.781680 34 H 6.940349 8.215865 8.679567 7.979206 6.658753 35 H 8.194971 9.050435 8.963838 7.997454 7.019966 36 H 6.269636 7.328991 7.305351 6.207531 4.918655 37 H 2.911199 4.246670 5.288547 5.314305 4.315717 38 H 1.083642 2.128494 3.381992 3.867116 3.397677 39 H 2.144366 1.083728 2.155297 3.402994 3.867129 40 H 3.867426 3.403130 2.154164 1.083883 2.145649 41 H 3.387115 3.865843 3.390327 2.143721 1.082488 42 H 8.630303 9.739234 9.749084 8.644729 7.378854 43 H 8.484498 9.691370 9.919405 8.986576 7.672990 31 32 33 34 35 31 C 0.000000 32 H 15.054295 0.000000 33 H 13.466907 4.166409 0.000000 34 H 10.069517 5.610644 6.092805 0.000000 35 H 10.081530 8.028310 6.992625 4.187710 0.000000 36 H 8.619532 6.901363 4.886334 3.961708 5.179952 37 H 6.627762 9.737509 9.762993 5.030808 7.657248 38 H 4.579048 11.773982 11.297427 6.821011 8.532397 39 H 2.673536 14.053341 13.179419 8.986279 9.941322 40 H 2.673799 13.254384 11.203657 8.599413 8.183014 41 H 4.593561 10.782010 8.892760 6.275163 6.380268 42 H 11.051881 5.198673 2.576890 4.789610 6.247344 43 H 11.275207 4.797512 3.542732 4.769170 7.312740 36 37 38 39 40 36 H 0.000000 37 H 5.545901 0.000000 38 H 6.631797 2.242698 0.000000 39 H 8.331912 4.693113 2.450821 0.000000 40 H 6.517251 6.336170 4.950972 4.298003 0.000000 41 H 4.101852 4.789616 4.290000 4.949571 2.475400 42 H 2.495365 7.477288 8.878331 10.714795 8.893315 43 H 3.194272 6.907258 8.544144 10.573524 9.403973 41 42 43 41 H 0.000000 42 H 6.543186 0.000000 43 H 7.020972 1.774813 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): 0.3203559 0.0637839 0.0616305 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 2859.4812509221 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000731 -0.000354 0.000191 Rot= 1.000000 0.000005 0.000000 -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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2811. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1744 1239. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2811. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2328 1817. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942819 A.U. after 9 cycles NFock= 9 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 0.000005460 -0.000008306 0.000021021 2 9 -0.000181317 -0.000108212 -0.000039952 3 9 -0.000158109 -0.000033855 0.000056813 4 8 -0.000026812 0.000032188 -0.000118606 5 1 0.000007414 -0.000016519 0.000086276 6 7 -0.000029084 0.000015522 -0.000230306 7 7 -0.000061873 0.000058959 0.000053378 8 7 0.000150312 -0.000075938 -0.000174047 9 7 -0.000018907 0.000006181 0.000055593 10 7 0.000013202 -0.000042162 -0.000114980 11 6 0.000047454 -0.000061002 0.000090701 12 6 -0.000106743 0.000019352 0.000324436 13 6 -0.000173529 0.000025786 0.000033375 14 6 0.000222335 -0.000024434 -0.000059088 15 6 -0.000111157 0.000027151 0.000161821 16 6 -0.000049344 0.000030483 -0.000029585 17 6 0.000279821 0.000126912 0.000061915 18 6 -0.000065187 -0.000060026 -0.000011943 19 6 -0.000033732 0.000063946 -0.000002936 20 6 0.000233236 0.000006945 -0.000086146 21 6 -0.000069885 -0.000025168 -0.000065631 22 6 0.000010799 -0.000067973 -0.000023163 23 6 0.000001100 0.000071214 -0.000001022 24 6 0.000016759 0.000015155 -0.000008369 25 6 0.000022997 0.000069728 0.000010570 26 6 0.000024301 0.000010395 -0.000065959 27 6 -0.000010656 0.000064577 0.000066567 28 6 -0.000026757 -0.000044915 -0.000016558 29 6 -0.000020780 0.000064142 0.000084231 30 6 -0.000013659 -0.000166406 -0.000069981 31 6 0.000002904 0.000045478 0.000122036 32 1 0.000002748 0.000006165 -0.000016081 33 1 0.000026158 -0.000002404 -0.000011808 34 1 -0.000008552 -0.000010960 -0.000013459 35 1 0.000032834 0.000019261 -0.000002957 36 1 0.000007816 0.000029762 -0.000016598 37 1 0.000005847 -0.000029766 -0.000027614 38 1 -0.000007244 -0.000005876 -0.000001847 39 1 0.000003389 0.000003169 -0.000007881 40 1 -0.000003417 -0.000019724 -0.000006068 41 1 0.000008001 0.000018758 -0.000006705 42 1 0.000011888 -0.000007540 -0.000000950 43 1 0.000039972 -0.000020041 0.000001505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324436 RMS 0.000078174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000212518 RMS 0.000034576 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= -1.28D-06 DEPred=-1.24D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.21D-02 DXNew= 5.0454D-01 3.6368D-02 Trust test= 1.03D+00 RLast= 1.21D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00172 0.00525 0.01065 0.01099 0.01155 Eigenvalues --- 0.01446 0.01520 0.01679 0.01707 0.01766 Eigenvalues --- 0.01803 0.01847 0.01947 0.02047 0.02113 Eigenvalues --- 0.02115 0.02134 0.02171 0.02178 0.02207 Eigenvalues --- 0.02209 0.02230 0.02235 0.02240 0.02304 Eigenvalues --- 0.02393 0.02401 0.02477 0.02500 0.02536 Eigenvalues --- 0.02558 0.02629 0.02888 0.02915 0.03369 Eigenvalues --- 0.04279 0.04677 0.05542 0.05757 0.06507 Eigenvalues --- 0.08520 0.09128 0.09273 0.11005 0.12916 Eigenvalues --- 0.13055 0.15785 0.15870 0.15977 0.15997 Eigenvalues --- 0.16000 0.16000 0.16006 0.16045 0.16215 Eigenvalues --- 0.16648 0.17709 0.17857 0.20331 0.20986 Eigenvalues --- 0.22022 0.22886 0.23035 0.23246 0.23349 Eigenvalues --- 0.23898 0.24136 0.24243 0.24645 0.24726 Eigenvalues --- 0.24989 0.25000 0.25218 0.25937 0.26868 Eigenvalues --- 0.29644 0.30388 0.30588 0.31304 0.32231 Eigenvalues --- 0.33233 0.33305 0.34552 0.34653 0.34994 Eigenvalues --- 0.35212 0.35255 0.35380 0.35430 0.35448 Eigenvalues --- 0.35475 0.35500 0.35701 0.35804 0.35886 Eigenvalues --- 0.35954 0.36052 0.36149 0.40355 0.42131 Eigenvalues --- 0.42732 0.42870 0.43243 0.46005 0.46432 Eigenvalues --- 0.47085 0.47779 0.48224 0.49029 0.49584 Eigenvalues --- 0.50276 0.51510 0.51886 0.52572 0.54170 Eigenvalues --- 0.55162 0.55755 0.57218 0.58684 0.60649 Eigenvalues --- 0.63066 0.64965 1.50620 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.81758121D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17944 0.17673 -0.16506 -0.37268 0.07955 RFO-DIIS coefs: 0.04573 0.03009 0.05825 0.00747 -0.03952 Iteration 1 RMS(Cart)= 0.00149242 RMS(Int)= 0.00000128 Iteration 2 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000091 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29552 -0.00003 0.00020 -0.00018 0.00002 3.29554 R2 3.24087 -0.00001 -0.00012 0.00005 -0.00007 3.24080 R3 2.54039 0.00021 0.00000 0.00021 0.00022 2.54061 R4 2.55833 -0.00017 0.00005 -0.00017 -0.00012 2.55820 R5 1.85500 -0.00008 -0.00033 0.00011 -0.00022 1.85478 R6 2.60635 -0.00001 0.00021 -0.00017 0.00004 2.60638 R7 2.55815 0.00005 0.00024 -0.00008 0.00016 2.55831 R8 2.49645 0.00017 0.00009 0.00016 0.00025 2.49671 R9 2.56064 -0.00006 -0.00009 0.00005 -0.00005 2.56060 R10 2.49261 -0.00001 -0.00009 0.00003 -0.00006 2.49255 R11 2.53179 -0.00015 -0.00008 -0.00014 -0.00022 2.53158 R12 2.74707 -0.00003 0.00001 -0.00003 -0.00002 2.74704 R13 2.45485 0.00004 0.00007 -0.00002 0.00005 2.45490 R14 2.60348 -0.00004 0.00012 -0.00010 0.00002 2.60350 R15 2.18750 -0.00012 0.00073 -0.00056 0.00017 2.18767 R16 2.04199 0.00001 -0.00006 0.00007 0.00001 2.04200 R17 2.04071 0.00001 -0.00006 0.00005 -0.00000 2.04071 R18 2.86569 -0.00012 0.00005 -0.00021 -0.00017 2.86552 R19 2.05068 -0.00000 -0.00004 -0.00000 -0.00004 2.05065 R20 2.06481 0.00004 -0.00019 0.00020 0.00002 2.06483 R21 2.96125 0.00006 0.00016 0.00033 0.00049 2.96174 R22 2.77312 0.00000 -0.00008 -0.00001 -0.00009 2.77303 R23 2.79419 -0.00001 -0.00027 0.00008 -0.00019 2.79401 R24 2.77559 0.00003 -0.00015 0.00022 0.00007 2.77566 R25 2.98727 -0.00003 -0.00032 -0.00007 -0.00039 2.98689 R26 2.54029 -0.00006 0.00003 -0.00007 -0.00004 2.54025 R27 2.04342 0.00001 -0.00002 0.00005 0.00002 2.04345 R28 2.73334 -0.00003 0.00007 -0.00015 -0.00008 2.73326 R29 2.54887 0.00002 0.00013 -0.00005 0.00008 2.54896 R30 2.05729 -0.00002 -0.00004 0.00001 -0.00004 2.05725 R31 2.51947 0.00006 -0.00007 0.00009 0.00002 2.51949 R32 2.79165 0.00000 0.00008 -0.00005 0.00003 2.79167 R33 2.04980 0.00002 -0.00006 0.00009 0.00002 2.04982 R34 2.57994 -0.00001 0.00001 -0.00003 -0.00002 2.57991 R35 2.04000 0.00001 -0.00009 0.00008 -0.00001 2.04000 R36 2.78657 -0.00000 0.00005 -0.00006 -0.00001 2.78656 R37 2.64459 -0.00002 0.00011 -0.00011 -0.00001 2.64459 R38 2.64328 -0.00010 0.00012 -0.00022 -0.00010 2.64318 R39 2.61395 0.00007 0.00001 0.00008 0.00010 2.61404 R40 2.04779 0.00001 -0.00014 0.00012 -0.00002 2.04776 R41 2.64290 -0.00005 0.00005 -0.00010 -0.00005 2.64285 R42 2.04795 -0.00001 -0.00007 0.00003 -0.00004 2.04791 R43 2.64085 -0.00001 0.00007 -0.00006 0.00001 2.64086 R44 2.70924 0.00000 -0.00013 0.00009 -0.00004 2.70920 R45 2.61571 0.00008 -0.00005 0.00014 0.00009 2.61580 R46 2.04824 -0.00002 -0.00007 0.00001 -0.00006 2.04818 R47 2.04561 0.00002 -0.00006 0.00008 0.00002 2.04562 A1 1.55367 -0.00002 0.00000 -0.00001 -0.00001 1.55366 A2 1.86915 0.00005 0.00022 -0.00007 0.00016 1.86930 A3 1.79700 -0.00008 -0.00026 0.00020 -0.00006 1.79694 A4 1.79630 -0.00002 -0.00015 0.00019 0.00004 1.79635 A5 1.90760 0.00008 0.00015 -0.00004 0.00011 1.90770 A6 2.09518 -0.00002 -0.00036 0.00025 -0.00011 2.09506 A7 2.28034 -0.00006 0.00021 -0.00021 -0.00000 2.28034 A8 1.95489 -0.00000 -0.00010 0.00008 -0.00002 1.95487 A9 1.99775 0.00002 0.00020 -0.00025 -0.00005 1.99770 A10 2.15962 -0.00003 -0.00002 -0.00001 -0.00003 2.15960 A11 2.12581 0.00001 -0.00019 0.00026 0.00008 2.12589 A12 1.92609 -0.00001 0.00005 -0.00009 -0.00004 1.92606 A13 2.21220 -0.00001 0.00023 -0.00015 0.00008 2.21228 A14 2.14489 0.00002 -0.00028 0.00024 -0.00004 2.14485 A15 1.93103 -0.00005 -0.00014 0.00012 -0.00003 1.93101 A16 1.88950 0.00001 0.00026 -0.00015 0.00011 1.88961 A17 1.90224 -0.00000 0.00001 -0.00014 -0.00013 1.90211 A18 1.96129 0.00001 0.00029 -0.00020 0.00009 1.96137 A19 1.87377 0.00004 -0.00034 0.00039 0.00004 1.87381 A20 1.90527 -0.00001 -0.00009 -0.00001 -0.00010 1.90517 A21 1.97099 -0.00000 -0.00006 0.00006 -0.00000 1.97099 A22 2.00562 -0.00000 -0.00019 -0.00001 -0.00020 2.00542 A23 2.00656 0.00001 0.00015 -0.00016 -0.00001 2.00656 A24 2.12661 0.00001 -0.00011 0.00029 0.00018 2.12679 A25 2.10789 0.00001 0.00037 -0.00018 0.00019 2.10808 A26 2.03257 0.00002 -0.00002 -0.00021 -0.00023 2.03234 A27 2.15196 -0.00002 -0.00066 0.00025 -0.00041 2.15155 A28 1.94666 -0.00001 0.00004 -0.00001 0.00003 1.94669 A29 2.07973 0.00003 0.00034 0.00008 0.00042 2.08016 A30 2.10271 -0.00000 0.00027 -0.00007 0.00020 2.10291 A31 2.10032 0.00000 0.00025 -0.00012 0.00013 2.10045 A32 2.08270 0.00001 -0.00014 0.00014 0.00000 2.08270 A33 2.10007 -0.00001 -0.00011 -0.00002 -0.00013 2.09994 A34 2.10805 -0.00007 -0.00004 -0.00015 -0.00019 2.10786 A35 2.07226 0.00003 0.00025 -0.00003 0.00022 2.07247 A36 2.08659 0.00004 -0.00025 0.00021 -0.00005 2.08655 A37 2.03432 -0.00001 -0.00014 0.00011 -0.00003 2.03429 A38 2.06136 0.00004 0.00005 0.00012 0.00017 2.06154 A39 2.17258 -0.00003 0.00007 -0.00020 -0.00013 2.17244 A40 2.12882 -0.00002 0.00002 -0.00007 -0.00004 2.12878 A41 2.05370 0.00001 -0.00037 0.00026 -0.00010 2.05360 A42 2.11383 -0.00001 0.00020 -0.00019 0.00001 2.11384 A43 2.10800 -0.00000 0.00017 -0.00004 0.00013 2.10813 A44 2.18914 0.00001 0.00009 -0.00003 0.00006 2.18920 A45 2.02680 -0.00003 -0.00028 0.00005 -0.00023 2.02657 A46 2.14595 0.00000 0.00002 0.00013 0.00014 2.14609 A47 1.93046 -0.00002 -0.00007 -0.00017 -0.00024 1.93022 A48 1.94089 0.00001 0.00009 -0.00005 0.00004 1.94093 A49 1.98891 0.00001 -0.00000 -0.00000 -0.00001 1.98890 A50 2.19480 0.00003 -0.00008 0.00009 0.00001 2.19480 A51 2.09919 -0.00003 0.00008 -0.00007 0.00001 2.09919 A52 1.93377 0.00003 0.00003 0.00002 0.00005 1.93382 A53 2.10066 -0.00005 -0.00005 -0.00013 -0.00018 2.10048 A54 2.24875 0.00003 0.00002 0.00011 0.00013 2.24888 A55 1.99349 -0.00001 0.00006 -0.00008 -0.00001 1.99347 A56 2.07772 -0.00000 0.00003 -0.00002 0.00001 2.07773 A57 2.21198 0.00002 -0.00010 0.00010 0.00000 2.21198 A58 2.12016 0.00002 -0.00009 0.00010 0.00001 2.12017 A59 2.08865 -0.00000 0.00003 -0.00002 0.00001 2.08866 A60 2.07438 -0.00001 0.00006 -0.00007 -0.00002 2.07436 A61 2.10871 0.00001 -0.00004 0.00005 0.00001 2.10872 A62 2.10155 -0.00000 0.00013 -0.00009 0.00004 2.10159 A63 2.07292 -0.00001 -0.00009 0.00005 -0.00005 2.07288 A64 2.09029 0.00000 -0.00014 0.00011 -0.00004 2.09026 A65 2.09880 -0.00000 -0.00009 0.00004 -0.00005 2.09876 A66 2.09409 0.00000 0.00023 -0.00015 0.00008 2.09417 A67 2.09401 -0.00001 0.00028 -0.00022 0.00006 2.09407 A68 2.09383 0.00002 -0.00014 0.00013 -0.00001 2.09383 A69 2.09535 -0.00000 -0.00014 0.00008 -0.00006 2.09529 A70 2.09024 -0.00001 -0.00022 0.00012 -0.00009 2.09015 A71 2.09362 0.00001 0.00024 -0.00014 0.00009 2.09372 A72 2.09932 0.00000 -0.00002 0.00002 -0.00000 2.09932 A73 2.10874 0.00002 0.00006 0.00002 0.00007 2.10881 A74 2.07640 -0.00000 0.00011 -0.00006 0.00005 2.07644 A75 2.09805 -0.00002 -0.00016 0.00005 -0.00012 2.09793 A76 3.14154 -0.00000 0.00064 -0.00034 0.00030 3.14185 A77 3.14232 -0.00003 -0.00010 -0.00028 -0.00038 3.14193 D1 0.00901 0.00001 0.00055 -0.00034 0.00022 0.00923 D2 3.12455 0.00001 0.00036 -0.00003 0.00034 3.12489 D3 -0.00777 -0.00001 -0.00051 0.00030 -0.00021 -0.00798 D4 3.13849 -0.00000 -0.00015 0.00024 0.00009 3.13858 D5 -0.81733 0.00003 0.00155 -0.00019 0.00136 -0.81597 D6 1.72929 0.00004 0.00099 0.00041 0.00140 1.73069 D7 2.95129 0.00001 0.00080 0.00024 0.00104 2.95233 D8 -0.00851 0.00003 0.00013 0.00043 0.00056 -0.00794 D9 3.13406 -0.00000 -0.00015 0.00003 -0.00013 3.13393 D10 0.00739 -0.00001 0.00006 -0.00012 -0.00006 0.00733 D11 -3.13134 -0.00002 -0.00057 0.00015 -0.00042 -3.13176 D12 -0.00100 0.00003 0.00027 0.00045 0.00072 -0.00028 D13 3.12925 0.00000 0.00021 -0.00044 -0.00023 3.12902 D14 0.00600 -0.00004 -0.00025 -0.00055 -0.00080 0.00520 D15 -3.13654 -0.00000 0.00002 -0.00015 -0.00013 -3.13667 D16 -0.00427 -0.00001 -0.00021 -0.00021 -0.00043 -0.00470 D17 3.13459 -0.00001 0.00038 -0.00047 -0.00008 3.13450 D18 -3.13293 0.00002 -0.00014 0.00080 0.00066 -3.13227 D19 0.00594 0.00003 0.00046 0.00054 0.00100 0.00694 D20 -0.86767 -0.00000 -0.00174 0.00008 -0.00166 -0.86933 D21 -3.02395 0.00001 -0.00218 0.00036 -0.00183 -3.02578 D22 1.18879 0.00002 -0.00223 0.00053 -0.00170 1.18709 D23 2.25981 -0.00004 -0.00181 -0.00102 -0.00284 2.25697 D24 0.10353 -0.00003 -0.00226 -0.00075 -0.00301 0.10053 D25 -1.96691 -0.00002 -0.00231 -0.00057 -0.00288 -1.96979 D26 -0.00760 -0.00001 -0.00043 0.00027 -0.00016 -0.00776 D27 -3.12470 -0.00001 -0.00025 -0.00002 -0.00028 -3.12498 D28 0.00140 -0.00000 0.00003 -0.00003 -0.00000 0.00139 D29 -3.14016 0.00000 0.00013 -0.00010 0.00003 -3.14013 D30 1.15071 -0.00000 -0.00044 0.00037 -0.00007 1.15064 D31 -1.34937 -0.00001 0.00021 -0.00017 0.00004 -1.34933 D32 -2.65845 0.00002 0.00027 -0.00008 0.00019 -2.65826 D33 -3.01818 -0.00001 -0.00000 0.00012 0.00012 -3.01806 D34 0.76492 -0.00002 0.00064 -0.00041 0.00023 0.76515 D35 -0.54415 0.00001 0.00070 -0.00033 0.00037 -0.54378 D36 -0.92309 0.00000 -0.00016 0.00024 0.00008 -0.92301 D37 2.86001 -0.00001 0.00048 -0.00029 0.00019 2.86020 D38 1.55094 0.00002 0.00054 -0.00021 0.00033 1.55127 D39 -0.03645 -0.00001 -0.00024 -0.00042 -0.00065 -0.03711 D40 -2.56418 0.00001 0.00089 -0.00045 0.00044 -2.56375 D41 2.45202 -0.00001 -0.00085 0.00015 -0.00070 2.45132 D42 -0.07571 0.00001 0.00028 0.00012 0.00039 -0.07532 D43 0.09847 0.00003 0.00041 0.00023 0.00064 0.09911 D44 2.67275 0.00002 0.00023 0.00014 0.00037 2.67312 D45 -2.36294 0.00001 -0.00023 0.00061 0.00038 -2.36256 D46 0.21134 0.00000 -0.00042 0.00052 0.00011 0.21145 D47 -2.85678 0.00002 0.00176 -0.00008 0.00168 -2.85509 D48 0.30010 0.00001 0.00146 -0.00024 0.00122 0.30132 D49 -0.25922 -0.00001 0.00052 0.00006 0.00058 -0.25864 D50 2.89766 -0.00002 0.00022 -0.00011 0.00012 2.89778 D51 2.31734 0.00000 0.00167 0.00004 0.00171 2.31905 D52 -0.80897 -0.00000 0.00138 -0.00013 0.00125 -0.80772 D53 0.03614 -0.00000 -0.00208 -0.00015 -0.00222 0.03392 D54 3.04658 -0.00001 -0.00211 0.00019 -0.00192 3.04466 D55 -2.51781 0.00001 -0.00099 -0.00011 -0.00111 -2.51892 D56 0.49263 0.00000 -0.00103 0.00022 -0.00081 0.49182 D57 1.19725 -0.00002 -0.00219 -0.00015 -0.00234 1.19491 D58 -2.07550 -0.00002 -0.00223 0.00018 -0.00204 -2.07754 D59 -0.21263 -0.00001 -0.00040 -0.00033 -0.00073 -0.21336 D60 -2.56483 -0.00000 -0.00048 -0.00017 -0.00066 -2.56549 D61 2.31279 0.00000 0.00079 -0.00033 0.00046 2.31325 D62 -0.03941 0.00001 0.00071 -0.00017 0.00054 -0.03888 D63 3.13354 -0.00000 -0.00017 -0.00012 -0.00029 3.13326 D64 -0.20340 0.00000 -0.00041 0.00004 -0.00038 -0.20377 D65 -0.02349 0.00001 0.00013 0.00005 0.00018 -0.02331 D66 2.92276 0.00001 -0.00012 0.00021 0.00009 2.92285 D67 -2.84812 -0.00001 0.00045 -0.00024 0.00020 -2.84792 D68 0.46981 -0.00000 0.00055 -0.00036 0.00019 0.47000 D69 0.48481 0.00000 0.00072 -0.00038 0.00033 0.48514 D70 -2.48044 0.00001 0.00083 -0.00050 0.00032 -2.48012 D71 -0.25763 0.00001 -0.00131 0.00074 -0.00057 -0.25820 D72 2.69513 0.00001 -0.00143 0.00090 -0.00053 2.69460 D73 2.76507 -0.00000 0.00140 -0.00026 0.00115 2.76622 D74 -0.24082 -0.00000 0.00148 -0.00063 0.00085 -0.23998 D75 -0.08900 -0.00002 0.00007 -0.00024 -0.00017 -0.08917 D76 3.02502 -0.00002 -0.00013 0.00009 -0.00004 3.02498 D77 1.24835 0.00002 0.00033 0.00002 0.00035 1.24869 D78 -1.92082 0.00002 0.00013 0.00035 0.00048 -1.92034 D79 -2.68667 -0.00000 0.00035 -0.00018 0.00017 -2.68651 D80 0.42735 -0.00000 0.00015 0.00015 0.00030 0.42764 D81 0.00541 0.00001 0.00039 -0.00022 0.00017 0.00557 D82 -3.13622 0.00001 0.00027 -0.00015 0.00013 -3.13609 D83 -3.14136 -0.00000 -0.00001 -0.00016 -0.00017 -3.14152 D84 0.00020 -0.00001 -0.00012 -0.00008 -0.00021 -0.00000 D85 -3.12786 -0.00001 -0.00119 -0.00036 -0.00155 -3.12941 D86 0.01371 -0.00001 -0.00120 -0.00029 -0.00150 0.01221 D87 0.01377 -0.00001 -0.00106 -0.00045 -0.00151 0.01226 D88 -3.12784 -0.00001 -0.00108 -0.00038 -0.00146 -3.12930 D89 -3.14070 0.00000 -0.00004 0.00002 -0.00002 -3.14072 D90 0.00194 -0.00000 -0.00013 0.00001 -0.00012 0.00182 D91 0.00091 -0.00000 -0.00003 -0.00005 -0.00008 0.00083 D92 -3.13963 -0.00000 -0.00011 -0.00006 -0.00017 -3.13981 D93 3.14115 -0.00000 0.00003 -0.00004 -0.00000 3.14115 D94 -0.00051 0.00000 0.00001 0.00001 0.00002 -0.00049 D95 -0.00046 0.00000 0.00002 0.00003 0.00005 -0.00041 D96 3.14106 0.00000 -0.00001 0.00008 0.00007 3.14113 D97 -0.00066 0.00000 0.00002 0.00003 0.00005 -0.00061 D98 3.14149 0.00000 -0.00002 0.00003 0.00001 3.14150 D99 3.13990 0.00000 0.00010 0.00004 0.00014 3.14004 D100 -0.00113 0.00000 0.00006 0.00004 0.00010 -0.00103 D101 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D102 -3.14122 0.00000 -0.00003 0.00000 -0.00003 -3.14125 D103 3.14099 0.00000 0.00004 0.00001 0.00005 3.14104 D104 -0.00019 0.00000 0.00001 0.00000 0.00001 -0.00017 D105 0.00049 -0.00000 -0.00001 -0.00003 -0.00004 0.00045 D106 -3.14140 -0.00000 0.00001 -0.00003 -0.00001 -3.14141 D107 -3.14152 -0.00000 0.00002 -0.00002 0.00000 -3.14152 D108 -0.00022 -0.00000 0.00004 -0.00002 0.00003 -0.00020 D109 -0.00023 0.00000 -0.00000 0.00001 0.00001 -0.00022 D110 3.14143 -0.00000 0.00003 -0.00004 -0.00001 3.14142 D111 -3.14153 -0.00000 -0.00002 0.00001 -0.00002 -3.14155 D112 0.00013 -0.00000 0.00000 -0.00004 -0.00004 0.00009 Item Value Threshold Converged? Maximum Force 0.000213 0.000002 NO RMS Force 0.000035 0.000001 NO Maximum Displacement 0.008642 0.000006 NO RMS Displacement 0.001492 0.000004 NO Predicted change in Energy=-6.921978D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732296 5.275858 7.318290 2 9 0 -1.124921 7.886976 3.778942 3 9 0 3.837259 9.716128 3.957789 4 8 0 3.137316 5.676587 4.876649 5 1 0 3.371608 5.430182 3.955915 6 7 0 5.322074 7.403602 0.968525 7 7 0 4.490128 6.002515 2.516453 8 7 0 4.995968 7.111376 3.108570 9 7 0 2.017842 7.546718 8.471656 10 7 0 -0.453484 9.375456 15.434899 11 6 0 4.706220 6.227792 1.234923 12 6 0 5.482422 7.932581 2.168542 13 6 0 4.934209 7.257132 4.553598 14 6 0 3.530338 6.986060 5.058617 15 6 0 2.382872 8.044703 4.920818 16 6 0 1.044919 7.523405 4.568447 17 6 0 0.091559 8.353312 4.110909 18 6 0 0.287294 9.783519 4.201481 19 6 0 1.563622 10.219611 4.187118 20 6 0 2.593263 9.396096 4.385194 21 6 0 3.041431 7.613862 6.291567 22 6 0 2.291167 6.927203 7.363010 23 6 0 1.089037 5.481903 8.894628 24 6 0 1.333278 6.743065 9.356873 25 6 0 0.942246 7.293036 10.667990 26 6 0 0.258525 6.517558 11.611196 27 6 0 -0.102674 7.047655 12.836768 28 6 0 0.218247 8.374422 13.141077 29 6 0 0.901481 9.159245 12.208228 30 6 0 1.257486 8.618427 10.984771 31 6 0 -0.153609 8.928155 14.410113 32 1 0 4.409237 5.520050 0.474293 33 1 0 5.932973 8.886485 2.399295 34 1 0 0.836550 6.469967 4.695566 35 1 0 -0.573506 10.404927 4.442393 36 1 0 3.649945 8.417685 6.691807 37 1 0 0.577440 4.667945 9.385654 38 1 0 0.003053 5.487350 11.392891 39 1 0 -0.632047 6.438808 13.560294 40 1 0 1.150173 10.187386 12.444475 41 1 0 1.786704 9.219889 10.256779 42 1 0 5.280428 8.253073 4.810102 43 1 0 5.594628 6.518294 5.013896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.244865 0.000000 3 F 5.953137 5.291598 0.000000 4 O 2.845396 4.925185 4.201442 0.000000 5 H 3.743891 5.126980 4.311168 0.981508 0.000000 6 N 7.598243 7.049527 4.060560 4.798872 4.077156 7 N 5.584917 6.055893 4.036658 2.739863 1.910682 8 N 5.634041 6.206145 2.974645 2.939270 2.486555 9 N 2.562927 5.658118 5.328378 4.204128 5.167622 10 N 9.352202 11.769780 12.257675 11.749559 12.726491 11 C 6.837964 6.574734 4.509721 4.003430 3.133875 12 C 6.902284 6.800915 3.014798 4.233541 3.729912 13 C 4.671318 6.140834 2.757708 2.414810 2.477235 14 C 3.356169 4.911278 2.959610 1.379238 1.913610 15 C 3.719895 3.692340 2.415850 2.485781 2.957086 16 C 3.617401 2.337457 3.602513 2.807820 3.189085 17 C 4.738147 1.344431 3.988857 4.126482 4.396298 18 C 5.667586 2.402033 3.558958 5.044340 5.340865 19 C 5.854347 3.582743 2.339982 4.857060 5.124539 20 C 5.130368 4.058309 1.353744 3.791078 4.064306 21 C 2.869539 4.873024 3.240276 2.400879 3.214458 22 C 1.743926 5.043448 4.665194 2.908951 3.875141 23 C 1.714957 6.070933 7.060720 4.514145 5.440927 24 C 2.543174 6.201982 6.652754 4.946144 5.920202 25 C 3.989196 7.216989 7.699304 6.400850 7.377261 26 C 4.705620 8.070528 9.033982 7.372163 8.335286 27 C 6.079472 9.153888 10.073733 8.702923 9.672455 28 C 6.767444 9.470548 9.961436 9.170608 10.147878 29 C 6.299401 8.762296 8.774888 8.419021 9.386592 30 C 4.984105 7.624622 7.565623 7.035435 8.002451 31 C 8.196943 10.726103 11.216016 10.596689 11.573816 32 H 7.352954 6.866582 5.483519 4.585087 3.634068 33 H 7.408025 7.260600 2.740298 4.925081 4.574898 34 H 3.017771 2.587563 4.481755 2.440445 2.838090 35 H 6.316238 2.661635 4.490450 6.026275 6.367785 36 H 3.733757 5.618343 3.032473 3.327342 4.060511 37 H 2.444841 6.685463 8.097672 5.282183 6.153896 38 H 4.431409 8.062428 9.373604 7.233314 8.164499 39 H 6.775337 9.900251 11.087093 9.497093 10.454218 40 H 7.123184 9.249832 8.914390 9.031502 9.981052 41 H 4.918645 7.226105 6.642914 6.582169 7.521615 42 H 5.267262 6.498139 2.224793 3.351960 3.513110 43 H 4.665992 6.967836 3.798665 2.601094 2.691678 6 7 8 9 10 6 N 0.000000 7 N 2.247500 0.000000 8 N 2.184384 1.355009 0.000000 9 N 8.199719 6.630324 6.149914 0.000000 10 N 15.700995 14.237355 13.666052 7.611734 0.000000 11 C 1.353799 1.319002 2.091704 7.831810 15.432746 12 C 1.321200 2.197918 1.339653 7.202878 14.605242 13 C 3.608966 2.433357 1.453672 4.892876 12.325472 14 C 4.484808 2.889836 2.442633 3.775025 11.368697 15 C 4.966944 3.793682 3.314153 3.604120 10.970949 16 C 5.591766 4.288735 4.232233 4.022706 11.124526 17 C 6.175338 5.236023 5.157549 4.835005 11.383084 18 C 6.439334 5.899078 5.523261 5.121764 11.265209 19 C 5.693436 5.398097 4.754513 5.070299 11.458354 20 C 4.805213 4.313547 3.552845 4.522220 11.462071 21 C 5.794852 4.352774 3.768842 2.409363 9.945761 22 C 7.092445 5.401813 5.044811 1.299077 8.870313 23 C 9.188831 7.247038 7.169223 2.303269 7.766227 24 C 9.311883 7.570037 7.252051 1.377714 6.860350 25 C 10.643060 8.983344 8.579656 2.458688 5.385903 26 C 11.819096 10.044206 9.751442 3.743138 4.826515 27 C 13.054109 11.344384 10.983535 4.878510 3.505997 28 C 13.234899 11.694337 11.183608 5.072192 2.591315 29 C 12.204706 10.806194 10.186381 4.220009 3.506292 30 C 10.877584 9.434266 8.847711 2.835921 4.827437 31 C 14.593959 13.098962 12.551641 6.472159 1.157666 32 H 2.150652 2.099937 3.133048 8.589760 16.196603 33 H 2.149242 3.226889 2.128864 7.348251 14.524218 34 H 5.906135 4.279682 4.497857 4.100451 11.199970 35 H 7.472187 6.980750 6.606482 5.578477 11.041259 36 H 6.048167 4.896175 4.044479 2.567140 9.705520 37 H 10.042082 8.017239 8.055776 3.346264 7.734134 38 H 11.858811 9.959437 9.807988 4.102925 5.627044 39 H 13.961913 12.181685 11.889720 5.843254 3.488543 40 H 12.524042 11.279807 10.555145 4.848635 3.489066 41 H 10.102940 8.807533 8.114314 2.457558 5.644074 42 H 3.934596 3.309141 2.068720 4.954833 12.125337 43 H 4.150070 2.779059 2.083364 5.080075 12.383067 11 12 13 14 15 11 C 0.000000 12 C 2.092950 0.000000 13 C 3.482114 2.538752 0.000000 14 C 4.071646 3.613733 1.516370 0.000000 15 C 4.720692 4.146662 2.695262 1.567287 0.000000 16 C 5.118215 5.061463 3.898423 2.589655 1.478525 17 C 5.838170 5.745538 4.984861 3.820042 2.449757 18 C 6.400826 5.877769 5.300985 4.367813 2.816448 19 C 5.875883 4.966100 4.502383 3.883726 2.437153 20 C 4.942363 3.924623 3.175462 2.672056 1.468817 21 C 5.501123 4.802016 2.594302 1.467423 1.580593 22 C 6.623828 6.178785 3.871346 2.617104 2.687288 23 C 8.503613 8.399279 6.064761 4.789302 4.902358 24 C 8.809558 8.384656 6.025149 4.833335 4.740727 25 C 10.212003 9.657269 7.302250 6.185267 5.972469 26 C 11.293050 10.883708 8.498157 7.338974 7.183744 27 C 12.585724 12.074247 9.696648 8.584999 8.356692 28 C 12.903737 12.177984 9.860701 8.844413 8.506878 29 C 11.978434 11.103379 8.858572 7.921525 7.519512 30 C 10.614539 9.800325 7.532025 6.553608 6.194124 31 C 14.300193 13.513404 11.217357 10.236878 9.862096 32 H 1.080581 3.137278 4.464726 4.892615 5.500147 33 H 3.151084 1.079896 2.879817 4.056632 4.435076 34 H 5.197023 5.487187 4.174996 2.766704 2.218478 35 H 7.457335 6.925111 6.344755 5.376795 3.813099 36 H 5.974021 4.904409 2.751028 2.175124 2.209296 37 H 9.269000 9.316835 7.002435 5.728570 5.881907 38 H 11.218393 11.004148 8.615356 7.403439 7.354680 39 H 13.433406 13.014996 10.619484 9.481743 9.290274 40 H 12.408783 11.377492 9.228827 8.394317 7.919346 41 H 9.943345 8.985270 6.803344 5.920401 5.496268 42 H 4.148902 2.668588 1.085155 2.174832 2.907147 43 H 3.892852 3.179440 1.092662 2.117097 3.557241 16 17 18 19 20 16 C 0.000000 17 C 1.344240 0.000000 18 C 2.411799 1.446377 0.000000 19 C 2.772001 2.378202 1.348850 0.000000 20 C 2.436786 2.724179 2.345494 1.333256 0.000000 21 C 2.638823 3.742165 4.081806 3.660950 2.647919 22 C 3.117399 4.177107 4.708430 4.632014 3.879959 23 C 4.783881 5.667796 6.416565 6.695651 6.157808 24 C 4.860155 5.626268 6.075895 6.234243 5.774403 25 C 6.104755 6.696504 6.960403 7.138112 6.828048 26 C 7.157545 7.723482 8.097604 8.397940 8.121089 27 C 8.361127 8.825139 9.066709 9.362387 9.176729 28 C 8.654340 9.031081 9.050232 9.240570 9.129622 29 C 7.814269 8.177535 8.054498 8.117944 8.007377 30 C 6.512563 6.977080 6.950664 6.990392 6.778162 31 C 10.013400 10.318147 10.253887 10.446356 10.404964 32 H 5.665171 6.316225 7.004250 6.630873 5.797987 33 H 5.518721 6.110320 5.993851 4.905586 3.918822 34 H 1.081345 2.108038 3.394912 3.853178 3.427040 35 H 3.307319 2.182045 1.088652 2.160283 3.324070 36 H 3.477723 4.396281 4.401664 3.724667 2.719251 37 H 5.619401 6.452979 7.288959 7.669310 7.171022 38 H 7.197503 7.826164 8.381780 8.760869 8.431803 39 H 9.210966 9.668496 9.980965 10.342720 10.165168 40 H 8.315028 8.598419 8.297868 8.267763 8.225609 41 H 5.982093 6.433987 6.263589 6.155485 5.929342 42 H 4.304689 5.236724 5.257763 4.250885 2.950916 43 H 4.680655 5.870813 6.284068 5.534647 4.205378 21 22 23 24 25 21 C 0.000000 22 C 1.477290 0.000000 23 C 3.890118 2.424843 0.000000 24 C 3.615546 2.219673 1.365231 0.000000 25 C 4.864421 3.588359 2.539009 1.474586 0.000000 26 C 6.102860 4.727211 3.023586 2.507572 1.399456 27 C 7.283244 5.975535 4.405930 3.776824 2.419849 28 C 7.447456 6.306941 5.211264 4.269053 2.794589 29 C 6.478771 5.512657 4.953581 3.762260 2.420068 30 C 5.120330 4.128667 3.772911 2.484508 1.398709 31 C 8.823063 7.722850 6.621284 5.702691 4.228238 32 H 6.332110 7.343073 9.051366 9.479321 10.912148 33 H 5.013020 6.460650 8.788871 8.611582 9.788655 34 H 2.952493 3.072496 4.321127 4.695647 6.029798 35 H 4.927196 5.369443 6.842705 6.418502 7.123161 36 H 1.084718 2.125636 4.475432 3.908181 4.940294 37 H 4.931841 3.483130 1.079521 2.208674 2.944244 38 H 6.306925 4.852689 2.724098 2.737095 2.160571 39 H 8.228584 6.869501 5.064212 4.650143 3.401989 40 H 6.932399 6.144261 5.894635 4.629272 3.402409 41 H 4.458315 3.726231 4.039151 2.673964 2.143588 42 H 2.759789 4.148608 6.475375 6.207515 7.352302 43 H 3.058026 4.074113 6.036103 6.088602 7.362993 26 27 28 29 30 26 C 0.000000 27 C 1.383291 0.000000 28 C 2.406263 1.398537 0.000000 29 C 2.783586 2.421199 1.397484 0.000000 30 C 2.409146 2.783389 2.406078 1.384222 0.000000 31 C 3.716823 2.452405 1.433649 2.452532 3.717538 32 H 11.927030 13.248461 13.644019 12.776280 11.401913 33 H 11.075662 12.196359 12.178103 11.027488 9.779695 34 H 6.939907 8.215536 8.679625 7.979757 6.659367 35 H 8.197295 9.053093 8.967548 8.002219 7.024729 36 H 6.269976 7.329371 7.305580 6.207646 4.918709 37 H 2.911324 4.246853 5.288685 5.314480 4.315778 38 H 1.083629 2.128499 3.381959 3.867139 3.397619 39 H 2.144366 1.083707 2.155306 3.403023 3.867092 40 H 3.867431 3.403150 2.154200 1.083851 2.145666 41 H 3.387089 3.865837 3.390287 2.143700 1.082497 42 H 8.630550 9.739516 9.749130 8.644570 7.378623 43 H 8.485185 9.692100 9.919766 8.986583 7.672855 31 32 33 34 35 31 C 0.000000 32 H 15.054628 0.000000 33 H 13.465065 4.166568 0.000000 34 H 10.069534 5.611202 6.089823 0.000000 35 H 10.085267 8.027178 6.986716 4.187632 0.000000 36 H 8.619736 6.901471 4.884429 3.961537 5.181364 37 H 6.627896 9.737613 9.761508 5.031038 7.659861 38 H 4.579008 11.774180 11.296143 6.820148 8.533722 39 H 2.673564 14.053544 13.177956 8.985608 9.943322 40 H 2.673807 13.254840 11.201480 8.600183 8.188510 41 H 4.593485 10.782557 8.890600 6.276301 6.386078 42 H 11.051909 5.198811 2.576630 4.789638 6.247738 43 H 11.275573 4.796837 3.543860 4.768960 7.312894 36 37 38 39 40 36 H 0.000000 37 H 5.545958 0.000000 38 H 6.632261 2.242843 0.000000 39 H 8.332319 4.693233 2.450767 0.000000 40 H 6.517199 6.336294 4.950965 4.298046 0.000000 41 H 4.101735 4.789715 4.289990 4.949544 2.475325 42 H 2.495272 7.477092 8.878796 10.715166 8.892930 43 H 3.194505 6.907115 8.545182 10.574437 9.403665 41 42 43 41 H 0.000000 42 H 6.542716 0.000000 43 H 7.020451 1.774743 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): 0.3203519 0.0637814 0.0616302 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 2859.4744075583 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.001129 -0.000572 0.000362 Rot= 1.000000 0.000010 0.000001 -0.000034 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35852547. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1492. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1991 1914. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1498. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1928 30. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942892 A.U. after 8 cycles NFock= 8 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 0.000000887 0.000016900 -0.000009604 2 9 -0.000113726 -0.000057508 -0.000018958 3 9 -0.000106616 -0.000007765 0.000028996 4 8 -0.000020285 0.000070706 -0.000018193 5 1 0.000019405 -0.000039496 -0.000004673 6 7 0.000012996 -0.000015640 -0.000117798 7 7 0.000003342 -0.000031096 0.000083372 8 7 0.000066829 -0.000074662 -0.000100924 9 7 -0.000022501 -0.000011492 0.000031123 10 7 0.000079053 -0.000143269 -0.000304001 11 6 -0.000005388 0.000089025 0.000056660 12 6 -0.000059363 -0.000006052 0.000143092 13 6 -0.000130552 0.000019252 0.000022863 14 6 0.000138522 -0.000068495 -0.000048024 15 6 -0.000065442 0.000052447 0.000092418 16 6 -0.000038366 -0.000028059 -0.000024485 17 6 0.000186637 0.000114121 0.000049974 18 6 -0.000043542 -0.000077020 -0.000037045 19 6 -0.000039988 0.000071199 0.000027153 20 6 0.000164637 -0.000014620 -0.000048592 21 6 -0.000047103 -0.000007669 -0.000026372 22 6 0.000004587 -0.000059597 0.000001741 23 6 0.000010875 0.000039926 0.000010707 24 6 0.000013485 0.000027678 -0.000016475 25 6 0.000009023 0.000039009 0.000008975 26 6 0.000010976 0.000026199 -0.000021209 27 6 0.000013285 0.000036839 -0.000003880 28 6 -0.000016774 -0.000030145 0.000001178 29 6 -0.000018642 -0.000001058 0.000037556 30 6 -0.000004853 -0.000087375 -0.000035067 31 6 -0.000073947 0.000165928 0.000318592 32 1 0.000006280 0.000006557 -0.000010751 33 1 0.000017158 -0.000000143 -0.000027930 34 1 -0.000006878 -0.000004170 -0.000006365 35 1 0.000015766 0.000019289 -0.000006683 36 1 0.000005129 0.000021310 -0.000003246 37 1 0.000002899 -0.000023217 -0.000012855 38 1 -0.000007094 -0.000014364 -0.000007488 39 1 -0.000003517 0.000000654 0.000005188 40 1 -0.000001570 -0.000002278 0.000002713 41 1 0.000005770 0.000009857 -0.000008417 42 1 0.000008715 -0.000002551 -0.000004644 43 1 0.000029891 -0.000019156 0.000001380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318592 RMS 0.000065898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000344841 RMS 0.000031537 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= -7.27D-07 DEPred=-6.92D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 9.55D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00170 0.00503 0.01064 0.01081 0.01152 Eigenvalues --- 0.01446 0.01511 0.01646 0.01682 0.01760 Eigenvalues --- 0.01803 0.01847 0.01928 0.02051 0.02113 Eigenvalues --- 0.02118 0.02140 0.02171 0.02178 0.02207 Eigenvalues --- 0.02209 0.02230 0.02235 0.02240 0.02308 Eigenvalues --- 0.02395 0.02422 0.02498 0.02509 0.02522 Eigenvalues --- 0.02563 0.02667 0.02902 0.03147 0.03433 Eigenvalues --- 0.04547 0.04681 0.05509 0.05804 0.06562 Eigenvalues --- 0.08634 0.09024 0.09242 0.10999 0.12729 Eigenvalues --- 0.12997 0.15599 0.15849 0.15981 0.15997 Eigenvalues --- 0.16000 0.16000 0.16006 0.16065 0.16214 Eigenvalues --- 0.16571 0.17783 0.17931 0.20309 0.20988 Eigenvalues --- 0.22017 0.22789 0.23018 0.23251 0.23355 Eigenvalues --- 0.23983 0.24095 0.24216 0.24626 0.24726 Eigenvalues --- 0.24982 0.25001 0.25127 0.25960 0.26799 Eigenvalues --- 0.29375 0.30359 0.30619 0.31014 0.31980 Eigenvalues --- 0.33244 0.33467 0.34446 0.34652 0.34995 Eigenvalues --- 0.35205 0.35262 0.35379 0.35383 0.35464 Eigenvalues --- 0.35475 0.35497 0.35668 0.35804 0.35866 Eigenvalues --- 0.35948 0.36080 0.36170 0.40382 0.42124 Eigenvalues --- 0.42700 0.42838 0.44062 0.45999 0.46455 Eigenvalues --- 0.46582 0.47184 0.48136 0.48933 0.49454 Eigenvalues --- 0.49930 0.50711 0.51991 0.52177 0.53199 Eigenvalues --- 0.54737 0.55620 0.56326 0.58666 0.61326 Eigenvalues --- 0.63725 0.64959 1.62600 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-9.55806334D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.67475 -0.23747 -0.22559 -0.31486 -0.04060 RFO-DIIS coefs: 0.13198 0.03991 0.03894 -0.02526 -0.04180 Iteration 1 RMS(Cart)= 0.00187651 RMS(Int)= 0.00000152 Iteration 2 RMS(Cart)= 0.00000184 RMS(Int)= 0.00000102 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29554 -0.00004 0.00006 -0.00014 -0.00009 3.29545 R2 3.24080 0.00001 -0.00009 0.00005 -0.00003 3.24077 R3 2.54061 0.00013 0.00031 0.00000 0.00031 2.54092 R4 2.55820 -0.00011 -0.00020 0.00001 -0.00019 2.55801 R5 1.85478 0.00002 -0.00029 0.00019 -0.00010 1.85468 R6 2.60638 -0.00003 0.00004 -0.00011 -0.00007 2.60631 R7 2.55831 -0.00002 0.00021 -0.00013 0.00008 2.55839 R8 2.49671 0.00004 0.00038 -0.00018 0.00021 2.49691 R9 2.56060 -0.00006 -0.00007 -0.00003 -0.00011 2.56049 R10 2.49255 0.00002 -0.00007 0.00006 -0.00000 2.49255 R11 2.53158 -0.00004 -0.00033 0.00015 -0.00018 2.53139 R12 2.74704 -0.00002 -0.00007 0.00001 -0.00006 2.74699 R13 2.45490 0.00001 0.00008 -0.00005 0.00003 2.45493 R14 2.60350 -0.00005 -0.00006 0.00002 -0.00004 2.60346 R15 2.18767 -0.00034 0.00018 -0.00027 -0.00009 2.18758 R16 2.04200 0.00000 0.00003 -0.00002 0.00001 2.04201 R17 2.04071 0.00000 0.00001 -0.00001 -0.00000 2.04071 R18 2.86552 -0.00007 -0.00027 0.00000 -0.00027 2.86525 R19 2.05065 -0.00000 -0.00005 0.00002 -0.00003 2.05061 R20 2.06483 0.00003 0.00006 0.00001 0.00007 2.06490 R21 2.96174 0.00007 0.00073 0.00006 0.00079 2.96254 R22 2.77303 0.00002 -0.00008 -0.00002 -0.00010 2.77293 R23 2.79401 0.00001 -0.00029 0.00008 -0.00021 2.79379 R24 2.77566 0.00003 0.00004 -0.00002 0.00002 2.77568 R25 2.98689 -0.00002 -0.00034 -0.00001 -0.00035 2.98654 R26 2.54025 -0.00003 -0.00008 0.00006 -0.00002 2.54022 R27 2.04345 0.00001 0.00004 -0.00001 0.00002 2.04347 R28 2.73326 -0.00004 -0.00015 -0.00011 -0.00026 2.73299 R29 2.54896 0.00001 0.00017 0.00002 0.00019 2.54914 R30 2.05725 -0.00000 -0.00005 0.00004 -0.00001 2.05724 R31 2.51949 0.00006 0.00010 0.00008 0.00018 2.51967 R32 2.79167 -0.00000 0.00007 -0.00005 0.00001 2.79169 R33 2.04982 0.00002 0.00005 0.00000 0.00005 2.04987 R34 2.57991 0.00000 -0.00001 -0.00000 -0.00002 2.57990 R35 2.04000 0.00001 -0.00002 0.00004 0.00002 2.04002 R36 2.78656 -0.00000 0.00001 -0.00002 -0.00001 2.78655 R37 2.64459 -0.00002 -0.00002 -0.00002 -0.00003 2.64456 R38 2.64318 -0.00006 -0.00020 0.00006 -0.00014 2.64304 R39 2.61404 0.00002 0.00019 -0.00012 0.00007 2.61411 R40 2.04776 0.00002 -0.00004 0.00006 0.00002 2.04779 R41 2.64285 -0.00003 -0.00011 0.00005 -0.00006 2.64279 R42 2.04791 0.00000 -0.00006 0.00005 -0.00001 2.04790 R43 2.64086 -0.00002 -0.00000 -0.00001 -0.00002 2.64085 R44 2.70920 0.00002 -0.00005 0.00007 0.00002 2.70922 R45 2.61580 0.00004 0.00019 -0.00008 0.00011 2.61591 R46 2.04818 -0.00000 -0.00009 0.00006 -0.00003 2.04815 R47 2.04562 0.00001 0.00004 -0.00000 0.00004 2.04566 A1 1.55366 -0.00002 -0.00012 0.00011 -0.00001 1.55365 A2 1.86930 0.00005 0.00033 0.00001 0.00034 1.86965 A3 1.79694 -0.00006 -0.00004 -0.00016 -0.00020 1.79674 A4 1.79635 -0.00005 0.00015 -0.00033 -0.00018 1.79617 A5 1.90770 0.00005 0.00010 0.00011 0.00021 1.90791 A6 2.09506 -0.00002 -0.00008 -0.00008 -0.00017 2.09490 A7 2.28034 -0.00003 -0.00003 -0.00003 -0.00006 2.28027 A8 1.95487 0.00001 -0.00002 0.00002 0.00000 1.95487 A9 1.99770 0.00006 -0.00016 0.00034 0.00018 1.99788 A10 2.15960 -0.00004 0.00001 -0.00020 -0.00019 2.15941 A11 2.12589 -0.00002 0.00016 -0.00015 0.00001 2.12590 A12 1.92606 0.00001 -0.00005 0.00003 -0.00002 1.92604 A13 2.21228 -0.00004 0.00012 -0.00023 -0.00011 2.21216 A14 2.14485 0.00003 -0.00007 0.00020 0.00013 2.14498 A15 1.93101 -0.00002 -0.00010 -0.00004 -0.00013 1.93088 A16 1.88961 0.00001 0.00020 -0.00013 0.00007 1.88968 A17 1.90211 -0.00001 -0.00024 0.00011 -0.00013 1.90198 A18 1.96137 0.00001 0.00009 0.00005 0.00014 1.96151 A19 1.87381 0.00002 0.00012 -0.00001 0.00011 1.87392 A20 1.90517 -0.00001 -0.00010 0.00003 -0.00007 1.90510 A21 1.97099 -0.00001 -0.00008 0.00009 0.00001 1.97100 A22 2.00542 -0.00000 -0.00033 0.00006 -0.00026 2.00516 A23 2.00656 0.00001 0.00027 -0.00022 0.00005 2.00660 A24 2.12679 0.00002 0.00022 -0.00003 0.00018 2.12698 A25 2.10808 0.00001 0.00017 0.00005 0.00021 2.10829 A26 2.03234 -0.00000 -0.00032 -0.00008 -0.00040 2.03193 A27 2.15155 0.00001 -0.00041 0.00007 -0.00034 2.15121 A28 1.94669 -0.00000 0.00005 0.00009 0.00013 1.94682 A29 2.08016 0.00001 0.00049 -0.00006 0.00043 2.08059 A30 2.10291 -0.00000 0.00023 -0.00007 0.00016 2.10308 A31 2.10045 -0.00001 0.00008 -0.00006 0.00002 2.10046 A32 2.08270 0.00001 0.00006 0.00003 0.00009 2.08279 A33 2.09994 -0.00000 -0.00013 0.00003 -0.00011 2.09984 A34 2.10786 -0.00004 -0.00031 0.00003 -0.00028 2.10758 A35 2.07247 -0.00000 0.00026 -0.00014 0.00012 2.07259 A36 2.08655 0.00004 -0.00001 0.00015 0.00014 2.08668 A37 2.03429 0.00000 0.00011 0.00009 0.00020 2.03449 A38 2.06154 0.00002 0.00017 -0.00006 0.00011 2.06165 A39 2.17244 -0.00002 -0.00024 -0.00007 -0.00031 2.17213 A40 2.12878 -0.00002 -0.00035 0.00004 -0.00031 2.12847 A41 2.05360 0.00003 -0.00010 -0.00000 -0.00011 2.05349 A42 2.11384 -0.00002 -0.00012 -0.00001 -0.00013 2.11370 A43 2.10813 -0.00001 0.00032 -0.00002 0.00030 2.10843 A44 2.18920 -0.00001 0.00024 -0.00015 0.00009 2.18929 A45 2.02657 -0.00000 -0.00022 -0.00003 -0.00025 2.02632 A46 2.14609 -0.00001 0.00013 -0.00001 0.00012 2.14621 A47 1.93022 -0.00000 -0.00044 0.00013 -0.00031 1.92991 A48 1.94093 0.00000 -0.00002 0.00006 0.00003 1.94096 A49 1.98890 0.00001 0.00006 -0.00005 0.00001 1.98891 A50 2.19480 0.00002 0.00011 -0.00008 0.00003 2.19483 A51 2.09919 -0.00003 -0.00016 0.00012 -0.00004 2.09915 A52 1.93382 0.00001 0.00018 -0.00015 0.00003 1.93385 A53 2.10048 -0.00003 -0.00033 0.00010 -0.00023 2.10025 A54 2.24888 0.00002 0.00015 0.00005 0.00019 2.24907 A55 1.99347 -0.00001 -0.00009 0.00006 -0.00003 1.99344 A56 2.07773 -0.00001 -0.00001 0.00002 0.00000 2.07773 A57 2.21198 0.00002 0.00011 -0.00008 0.00003 2.21201 A58 2.12017 0.00001 0.00010 -0.00008 0.00001 2.12018 A59 2.08866 -0.00000 -0.00002 0.00003 0.00002 2.08867 A60 2.07436 -0.00001 -0.00008 0.00005 -0.00003 2.07433 A61 2.10872 0.00001 0.00005 -0.00003 0.00001 2.10874 A62 2.10159 -0.00001 0.00002 -0.00001 0.00001 2.10160 A63 2.07288 -0.00000 -0.00007 0.00004 -0.00003 2.07285 A64 2.09026 0.00001 -0.00003 0.00004 0.00001 2.09027 A65 2.09876 -0.00000 -0.00003 -0.00001 -0.00004 2.09872 A66 2.09417 -0.00001 0.00006 -0.00004 0.00003 2.09420 A67 2.09407 -0.00002 0.00003 -0.00005 -0.00002 2.09405 A68 2.09383 0.00002 0.00001 0.00004 0.00005 2.09388 A69 2.09529 -0.00000 -0.00005 0.00002 -0.00003 2.09526 A70 2.09015 0.00001 -0.00009 0.00006 -0.00003 2.09012 A71 2.09372 -0.00001 0.00008 -0.00004 0.00004 2.09376 A72 2.09932 -0.00000 0.00001 -0.00002 -0.00001 2.09931 A73 2.10881 0.00001 0.00012 -0.00007 0.00005 2.10887 A74 2.07644 -0.00000 0.00001 0.00004 0.00005 2.07649 A75 2.09793 -0.00001 -0.00013 0.00003 -0.00010 2.09783 A76 3.14185 -0.00003 0.00037 -0.00038 -0.00001 3.14184 A77 3.14193 -0.00001 -0.00013 -0.00003 -0.00015 3.14178 D1 0.00923 -0.00000 -0.00002 0.00011 0.00009 0.00932 D2 3.12489 -0.00000 0.00044 -0.00027 0.00017 3.12506 D3 -0.00798 0.00000 0.00001 -0.00009 -0.00007 -0.00805 D4 3.13858 0.00000 0.00015 0.00011 0.00026 3.13884 D5 -0.81597 0.00001 0.00145 0.00019 0.00163 -0.81434 D6 1.73069 0.00003 0.00126 0.00035 0.00161 1.73230 D7 2.95233 0.00000 0.00090 0.00028 0.00118 2.95351 D8 -0.00794 -0.00001 0.00013 -0.00044 -0.00031 -0.00825 D9 3.13393 0.00000 0.00003 -0.00002 0.00001 3.13394 D10 0.00733 0.00001 0.00000 0.00031 0.00032 0.00765 D11 -3.13176 0.00000 -0.00029 0.00035 0.00006 -3.13170 D12 -0.00028 -0.00001 0.00019 -0.00015 0.00004 -0.00024 D13 3.12902 -0.00003 -0.00071 -0.00064 -0.00135 3.12768 D14 0.00520 0.00001 -0.00020 0.00037 0.00017 0.00537 D15 -3.13667 -0.00000 -0.00010 -0.00004 -0.00014 -3.13681 D16 -0.00470 0.00000 -0.00013 -0.00011 -0.00024 -0.00494 D17 3.13450 0.00000 0.00015 -0.00014 0.00001 3.13451 D18 -3.13227 0.00002 0.00090 0.00045 0.00135 -3.13092 D19 0.00694 0.00002 0.00118 0.00041 0.00159 0.00853 D20 -0.86933 0.00000 -0.00151 0.00037 -0.00114 -0.87047 D21 -3.02578 0.00000 -0.00170 0.00043 -0.00127 -3.02705 D22 1.18709 0.00001 -0.00156 0.00041 -0.00115 1.18593 D23 2.25697 -0.00001 -0.00263 -0.00023 -0.00286 2.25411 D24 0.10053 -0.00002 -0.00282 -0.00018 -0.00300 0.09753 D25 -1.96979 -0.00001 -0.00268 -0.00020 -0.00288 -1.97267 D26 -0.00776 0.00000 0.00002 -0.00010 -0.00008 -0.00784 D27 -3.12498 -0.00000 -0.00041 0.00026 -0.00016 -3.12514 D28 0.00139 0.00000 -0.00001 0.00003 0.00002 0.00141 D29 -3.14013 -0.00000 0.00003 -0.00006 -0.00004 -3.14017 D30 1.15064 -0.00000 -0.00038 0.00028 -0.00011 1.15054 D31 -1.34933 -0.00001 0.00004 0.00006 0.00010 -1.34923 D32 -2.65826 0.00001 0.00023 0.00007 0.00030 -2.65796 D33 -3.01806 -0.00001 -0.00013 0.00011 -0.00002 -3.01808 D34 0.76515 -0.00002 0.00030 -0.00011 0.00019 0.76533 D35 -0.54378 0.00000 0.00049 -0.00010 0.00039 -0.54339 D36 -0.92301 0.00000 -0.00011 0.00017 0.00005 -0.92296 D37 2.86020 -0.00000 0.00031 -0.00005 0.00026 2.86046 D38 1.55127 0.00001 0.00050 -0.00004 0.00046 1.55173 D39 -0.03711 -0.00001 -0.00041 -0.00025 -0.00067 -0.03777 D40 -2.56375 -0.00000 0.00081 -0.00042 0.00039 -2.56336 D41 2.45132 -0.00000 -0.00076 -0.00002 -0.00078 2.45054 D42 -0.07532 0.00000 0.00047 -0.00019 0.00028 -0.07504 D43 0.09911 0.00002 0.00090 -0.00011 0.00078 0.09990 D44 2.67312 0.00001 0.00086 -0.00034 0.00052 2.67364 D45 -2.36256 0.00002 0.00039 -0.00001 0.00038 -2.36218 D46 0.21145 0.00001 0.00036 -0.00024 0.00012 0.21157 D47 -2.85509 0.00000 0.00198 -0.00000 0.00198 -2.85311 D48 0.30132 -0.00000 0.00144 0.00017 0.00161 0.30293 D49 -0.25864 -0.00000 0.00076 0.00015 0.00091 -0.25773 D50 2.89778 -0.00000 0.00021 0.00032 0.00053 2.89831 D51 2.31905 0.00000 0.00208 0.00007 0.00215 2.32120 D52 -0.80772 0.00000 0.00154 0.00024 0.00177 -0.80595 D53 0.03392 -0.00001 -0.00282 0.00016 -0.00266 0.03126 D54 3.04466 -0.00001 -0.00214 -0.00005 -0.00219 3.04247 D55 -2.51892 0.00000 -0.00153 0.00005 -0.00148 -2.52040 D56 0.49182 -0.00000 -0.00085 -0.00016 -0.00102 0.49080 D57 1.19491 -0.00001 -0.00298 0.00014 -0.00284 1.19207 D58 -2.07754 -0.00001 -0.00230 -0.00008 -0.00237 -2.07991 D59 -0.21336 -0.00002 -0.00117 0.00008 -0.00108 -0.21444 D60 -2.56549 -0.00000 -0.00071 -0.00016 -0.00087 -2.56636 D61 2.31325 -0.00001 0.00024 0.00004 0.00028 2.31352 D62 -0.03888 -0.00000 0.00069 -0.00021 0.00049 -0.03839 D63 3.13326 0.00000 -0.00016 -0.00001 -0.00018 3.13308 D64 -0.20377 0.00000 -0.00053 0.00023 -0.00030 -0.20407 D65 -0.02331 0.00000 0.00039 -0.00018 0.00021 -0.02310 D66 2.92285 0.00000 0.00003 0.00006 0.00008 2.92293 D67 -2.84792 -0.00001 0.00001 -0.00042 -0.00041 -2.84833 D68 0.47000 -0.00000 -0.00023 -0.00019 -0.00041 0.46959 D69 0.48514 -0.00000 0.00043 -0.00067 -0.00024 0.48490 D70 -2.48012 0.00001 0.00019 -0.00044 -0.00025 -2.48037 D71 -0.25820 0.00002 -0.00056 0.00071 0.00015 -0.25805 D72 2.69460 0.00002 -0.00025 0.00046 0.00021 2.69481 D73 2.76622 -0.00001 0.00154 -0.00051 0.00102 2.76724 D74 -0.23998 -0.00001 0.00083 -0.00029 0.00053 -0.23944 D75 -0.08917 -0.00002 0.00006 -0.00010 -0.00004 -0.08922 D76 3.02498 -0.00001 0.00054 -0.00050 0.00004 3.02502 D77 1.24869 0.00001 0.00077 -0.00014 0.00063 1.24932 D78 -1.92034 0.00001 0.00125 -0.00054 0.00072 -1.91963 D79 -2.68651 -0.00000 0.00015 0.00013 0.00028 -2.68622 D80 0.42764 -0.00000 0.00064 -0.00026 0.00037 0.42802 D81 0.00557 -0.00000 -0.00001 0.00005 0.00005 0.00562 D82 -3.13609 -0.00000 -0.00004 0.00015 0.00011 -3.13598 D83 -3.14152 -0.00000 -0.00016 -0.00016 -0.00032 3.14134 D84 -0.00000 -0.00000 -0.00020 -0.00006 -0.00026 -0.00026 D85 -3.12941 -0.00001 -0.00187 -0.00028 -0.00215 -3.13156 D86 0.01221 -0.00001 -0.00178 -0.00034 -0.00213 0.01009 D87 0.01226 -0.00001 -0.00183 -0.00039 -0.00221 0.01005 D88 -3.12930 -0.00001 -0.00175 -0.00045 -0.00219 -3.13149 D89 -3.14072 -0.00000 -0.00002 -0.00006 -0.00009 -3.14081 D90 0.00182 -0.00000 -0.00013 -0.00008 -0.00021 0.00161 D91 0.00083 -0.00000 -0.00010 -0.00001 -0.00011 0.00072 D92 -3.13981 -0.00000 -0.00021 -0.00003 -0.00023 -3.14004 D93 3.14115 0.00000 -0.00001 0.00006 0.00005 3.14120 D94 -0.00049 0.00000 0.00003 0.00004 0.00007 -0.00042 D95 -0.00041 0.00000 0.00006 0.00001 0.00007 -0.00034 D96 3.14113 0.00000 0.00011 -0.00002 0.00009 3.14123 D97 -0.00061 0.00000 0.00007 0.00000 0.00007 -0.00055 D98 3.14150 0.00000 0.00001 -0.00000 0.00001 3.14151 D99 3.14004 0.00000 0.00017 0.00002 0.00019 3.14023 D100 -0.00103 0.00000 0.00012 0.00002 0.00013 -0.00090 D101 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00002 D102 -3.14125 0.00000 -0.00007 0.00004 -0.00003 -3.14127 D103 3.14104 0.00000 0.00006 0.00001 0.00007 3.14111 D104 -0.00017 0.00000 -0.00001 0.00005 0.00003 -0.00014 D105 0.00045 -0.00000 -0.00005 -0.00000 -0.00005 0.00040 D106 -3.14141 -0.00000 -0.00002 0.00000 -0.00002 -3.14143 D107 -3.14152 -0.00000 0.00003 -0.00004 -0.00001 -3.14153 D108 -0.00020 -0.00000 0.00005 -0.00003 0.00002 -0.00018 D109 -0.00022 0.00000 0.00001 -0.00000 0.00001 -0.00022 D110 3.14142 -0.00000 -0.00004 0.00002 -0.00001 3.14140 D111 -3.14155 -0.00000 -0.00001 -0.00001 -0.00002 -3.14157 D112 0.00009 -0.00000 -0.00006 0.00002 -0.00004 0.00005 Item Value Threshold Converged? Maximum Force 0.000345 0.000002 NO RMS Force 0.000032 0.000001 NO Maximum Displacement 0.009975 0.000006 NO RMS Displacement 0.001877 0.000004 NO Predicted change in Energy=-4.506168D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733257 5.275376 7.319052 2 9 0 -1.123578 7.885154 3.775743 3 9 0 3.838074 9.716709 3.961074 4 8 0 3.137415 5.676645 4.876614 5 1 0 3.372808 5.429746 3.956349 6 7 0 5.318562 7.405582 0.968632 7 7 0 4.490850 6.002226 2.517013 8 7 0 4.995815 7.111525 3.108930 9 7 0 2.018052 7.546526 8.471990 10 7 0 -0.453480 9.375848 15.434977 11 6 0 4.704756 6.228722 1.235333 12 6 0 5.479556 7.934136 2.168870 13 6 0 4.934383 7.256966 4.553973 14 6 0 3.530655 6.985958 5.058993 15 6 0 2.382779 8.044819 4.921531 16 6 0 1.045364 7.523081 4.568241 17 6 0 0.092464 8.352393 4.108709 18 6 0 0.287619 9.782607 4.198169 19 6 0 1.563846 10.219351 4.185384 20 6 0 2.593403 9.396135 4.385773 21 6 0 3.041539 7.613635 6.291860 22 6 0 2.291577 6.926867 7.363454 23 6 0 1.089810 5.481578 8.895274 24 6 0 1.333672 6.742877 9.357319 25 6 0 0.942498 7.292973 10.668335 26 6 0 0.256715 6.518289 11.610670 27 6 0 -0.104511 7.048481 12.836235 28 6 0 0.218398 8.374547 13.141357 29 6 0 0.903622 9.158613 12.209344 30 6 0 1.259656 8.617641 10.985899 31 6 0 -0.153477 8.928424 14.410337 32 1 0 4.407927 5.520977 0.474640 33 1 0 5.928937 8.888612 2.399531 34 1 0 0.836937 6.469709 4.695919 35 1 0 -0.573662 10.404098 4.437115 36 1 0 3.650052 8.417566 6.691962 37 1 0 0.578673 4.667347 9.386351 38 1 0 -0.000498 5.488645 11.391688 39 1 0 -0.635484 6.440204 13.559059 40 1 0 1.153866 10.186228 12.446159 41 1 0 1.790409 9.218598 10.258580 42 1 0 5.280898 8.252727 4.810704 43 1 0 5.594845 6.517856 5.013858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246665 0.000000 3 F 5.952454 5.292158 0.000000 4 O 2.845730 4.923972 4.201339 0.000000 5 H 3.744293 5.126318 4.312139 0.981457 0.000000 6 N 7.597369 7.043510 4.060525 4.797806 4.076314 7 N 5.584999 6.054059 4.038416 2.739618 1.910351 8 N 5.633902 6.204040 2.975483 2.938917 2.486091 9 N 2.562908 5.660322 5.326399 4.204302 5.167894 10 N 9.352215 11.773230 12.254961 11.749794 12.726787 11 C 6.837420 6.570154 4.510749 4.002534 3.133110 12 C 6.901314 6.796016 3.013972 4.232466 3.728999 13 C 4.671141 6.139964 2.757491 2.414664 2.476773 14 C 3.356277 4.910924 2.959211 1.379202 1.913775 15 C 3.720189 3.692271 2.415693 2.485909 2.958098 16 C 3.618333 2.337405 3.602761 2.807329 3.189586 17 C 4.739888 1.344596 3.989078 4.125655 4.396104 18 C 5.669649 2.402135 3.558972 5.043863 5.340811 19 C 5.855892 3.583090 2.339888 4.856964 5.124950 20 C 5.130753 4.058466 1.353641 3.790973 4.064987 21 C 2.869526 4.873682 3.238819 2.400842 3.214611 22 C 1.743879 5.045123 4.663802 2.909101 3.875409 23 C 1.714939 6.073373 7.059434 4.514461 5.441300 24 C 2.543179 6.204585 6.650953 4.946419 5.920547 25 C 3.989197 7.219915 7.697155 6.401110 7.377586 26 C 4.705634 8.072151 9.031741 7.372537 8.335682 27 C 6.079524 9.155930 10.071341 8.703309 9.672871 28 C 6.767488 9.473919 9.958968 9.170894 10.148228 29 C 6.299427 8.766805 8.772482 8.419196 9.386866 30 C 4.984055 7.629070 7.563356 7.035538 8.002666 31 C 8.197002 10.729590 11.213428 10.596976 11.574165 32 H 7.352561 6.861790 5.484899 4.584300 3.633468 33 H 7.406814 7.255265 2.737859 4.923949 4.573974 34 H 3.018386 2.587243 4.482167 2.440042 2.838861 35 H 6.319116 2.661748 4.490271 6.026115 6.367883 36 H 3.733725 5.619195 3.029995 3.327301 4.060481 37 H 2.444686 6.688114 8.096505 5.282383 6.154135 38 H 4.431451 8.062704 9.371509 7.233812 8.164982 39 H 6.775356 9.901484 11.084652 9.497507 10.454639 40 H 7.123159 9.255151 8.911907 9.031546 9.981218 41 H 4.918647 7.231637 6.640755 6.582204 7.521802 42 H 5.267085 6.497967 2.224152 3.351874 3.512827 43 H 4.665784 6.967040 3.798323 2.601045 2.690680 6 7 8 9 10 6 N 0.000000 7 N 2.247664 0.000000 8 N 2.184379 1.354953 0.000000 9 N 8.198390 6.630335 6.149691 0.000000 10 N 15.699476 14.237329 13.665775 7.611707 0.000000 11 C 1.353841 1.319000 2.091512 7.830976 15.431841 12 C 1.321310 2.197957 1.339555 7.201498 14.603735 13 C 3.608927 2.433167 1.453643 4.892819 12.325379 14 C 4.483720 2.889872 2.442376 3.775017 11.368640 15 C 4.965164 3.794451 3.314290 3.603759 10.970349 16 C 5.588489 4.288579 4.231433 4.023174 11.124983 17 C 6.169979 5.234748 5.155789 4.836892 11.385511 18 C 6.433548 5.897857 5.521615 5.124451 11.268565 19 C 5.688821 5.397681 4.753499 5.072010 11.460125 20 C 4.802671 4.314068 3.552655 4.522084 11.461624 21 C 5.793520 4.352771 3.768601 2.409355 9.945710 22 C 7.091230 5.401829 5.044598 1.299094 8.870307 23 C 9.187806 7.247093 7.169056 2.303218 7.766261 24 C 9.310671 7.570082 7.251866 1.377693 6.860348 25 C 10.641750 8.983367 8.579446 2.458666 5.385908 26 C 11.817891 10.044343 9.751440 3.743113 4.826525 27 C 13.052863 11.344530 10.983522 4.878521 3.505977 28 C 13.233510 11.694376 11.183404 5.072215 2.591277 29 C 12.203213 10.806122 10.185978 4.220024 3.506227 30 C 10.876095 9.434143 8.847255 2.835876 4.827423 31 C 14.592521 13.098991 12.551419 6.472183 1.157618 32 H 2.150586 2.099944 3.132880 8.589060 16.195833 33 H 2.149281 3.226937 2.128851 7.346494 14.522243 34 H 5.903684 4.279866 4.497413 4.100400 11.199919 35 H 7.465907 6.979438 6.604861 5.582376 11.046480 36 H 6.046862 4.896019 4.044124 2.567223 9.705545 37 H 10.041040 8.017160 8.055505 3.346273 7.734416 38 H 11.857788 9.959711 9.808209 4.102933 5.627053 39 H 13.960712 12.181868 11.889802 5.843242 3.488581 40 H 12.522392 11.279596 10.554535 4.848595 3.489028 41 H 10.101387 8.807343 8.113685 2.457550 5.644010 42 H 3.934538 3.309071 2.068731 4.954785 12.125167 43 H 4.150691 2.778293 2.083273 5.080383 12.383461 11 12 13 14 15 11 C 0.000000 12 C 2.092903 0.000000 13 C 3.481866 2.538600 0.000000 14 C 4.070908 3.612487 1.516226 0.000000 15 C 4.719941 4.144807 2.695643 1.567707 0.000000 16 C 5.116130 5.058459 3.898139 2.589597 1.478413 17 C 5.834338 5.740965 4.984214 3.819862 2.449657 18 C 6.396842 5.872913 5.300742 4.368014 2.816532 19 C 5.873094 4.961988 4.502455 3.884117 2.437448 20 C 4.941213 3.921987 3.175613 2.672194 1.468827 21 C 5.500249 4.800593 2.594286 1.467370 1.580408 22 C 6.623044 6.177500 3.871249 2.617126 2.687214 23 C 8.502985 8.398179 6.064621 4.789356 4.902306 24 C 8.808816 8.383392 6.025076 4.833367 4.740454 25 C 10.211207 9.655925 7.302181 6.185268 5.972055 26 C 11.292322 10.882568 8.498423 7.339065 7.182968 27 C 12.584991 12.073064 9.696895 8.585095 8.355947 28 C 12.902921 12.176585 9.860662 8.844424 8.506398 29 C 11.977554 11.101785 8.858216 7.921443 7.519353 30 C 10.613633 9.798711 7.531582 6.553476 6.194037 31 C 14.299355 13.511964 11.217307 10.236877 9.861582 32 H 1.080585 3.137219 4.464502 4.892041 5.499622 33 H 3.151031 1.079895 2.879762 4.055193 4.432574 34 H 5.195551 5.484928 4.174803 2.766668 2.218445 35 H 7.452977 6.920050 6.344813 5.377345 3.813318 36 H 5.973126 4.902974 2.750907 2.174936 2.208925 37 H 9.268309 9.315718 7.002158 5.728542 5.881900 38 H 11.217784 11.003263 8.615936 7.403650 7.353705 39 H 13.432689 13.013914 10.619891 9.481862 9.289327 40 H 12.407792 11.375684 9.228189 8.394110 7.919337 41 H 9.942423 8.983488 6.802581 5.920207 5.496613 42 H 4.148713 2.668380 1.085137 2.174787 2.907680 43 H 3.892699 3.180109 1.092697 2.117082 3.557740 16 17 18 19 20 16 C 0.000000 17 C 1.344227 0.000000 18 C 2.411761 1.446237 0.000000 19 C 2.772233 2.378314 1.348949 0.000000 20 C 2.436811 2.724124 2.345462 1.333352 0.000000 21 C 2.638898 3.742854 4.083143 3.662045 2.647886 22 C 3.117969 4.178705 4.710639 4.633591 3.880072 23 C 4.784655 5.669874 6.419124 6.697333 6.157933 24 C 4.860773 5.628414 6.078735 6.236006 5.774337 25 C 6.105299 6.698777 6.963490 7.139917 6.827837 26 C 7.157331 7.724657 8.099500 8.398889 8.120421 27 C 8.361052 8.826590 9.068925 9.363496 9.176084 28 C 8.654894 9.033552 9.053620 9.242456 9.129323 29 C 7.815467 8.180969 8.059017 8.120653 8.007499 30 C 6.513857 6.980575 6.955235 6.993212 6.778392 31 C 10.013944 10.320650 10.257318 10.448223 10.404613 32 H 5.663286 6.312416 7.000221 6.628207 5.797095 33 H 5.515185 6.105182 5.988221 4.900424 3.915167 34 H 1.081358 2.107973 3.394819 3.853421 3.427146 35 H 3.307371 2.181987 1.088646 2.160194 3.323992 36 H 3.477743 4.397030 4.403215 3.725805 2.718936 37 H 5.620250 6.455189 7.291628 7.671075 7.171217 38 H 7.196679 7.826332 8.382592 8.761140 8.430874 39 H 9.210466 9.669306 9.982487 10.343345 10.164271 40 H 8.316593 8.602476 8.303170 8.271009 8.225955 41 H 5.984132 6.438496 6.269375 6.159265 5.930108 42 H 4.304756 5.236657 5.258190 4.251483 2.951369 43 H 4.680473 5.870350 6.284154 5.535015 4.205667 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890074 2.424784 0.000000 24 C 3.615532 2.219670 1.365222 0.000000 25 C 4.864394 3.588354 2.539016 1.474579 0.000000 26 C 6.102849 4.727203 3.023606 2.507561 1.399439 27 C 7.283260 5.975564 4.405993 3.776853 2.419876 28 C 7.447464 6.306981 5.211320 4.269089 2.794631 29 C 6.478755 5.512691 4.953617 3.762282 2.420089 30 C 5.120267 4.128643 3.772858 2.484450 1.398635 31 C 8.823064 7.722893 6.621362 5.702737 4.228290 32 H 6.331373 7.342426 9.050885 9.478717 10.911488 33 H 5.011274 6.459053 8.787475 8.609964 9.786918 34 H 2.952265 3.072574 4.321450 4.695745 6.029814 35 H 4.929142 5.372540 6.846425 6.422685 7.127829 36 H 1.084746 2.125685 4.475427 3.908239 4.940354 37 H 4.931754 3.483043 1.079533 2.208776 2.944447 38 H 6.306966 4.852707 2.724135 2.737109 2.160575 39 H 8.228586 6.869502 5.064238 4.650140 3.401989 40 H 6.932311 6.144242 5.894627 4.629247 3.402390 41 H 4.458262 3.726252 4.039154 2.673963 2.143568 42 H 2.759889 4.148551 6.475198 6.207411 7.352189 43 H 3.058332 4.074245 6.036108 6.088834 7.363305 26 27 28 29 30 26 C 0.000000 27 C 1.383329 0.000000 28 C 2.406276 1.398506 0.000000 29 C 2.783561 2.421153 1.397476 0.000000 30 C 2.409047 2.783336 2.406098 1.384279 0.000000 31 C 3.716873 2.452422 1.433660 2.452512 3.717567 32 H 11.926372 13.247807 13.643340 12.775595 11.401206 33 H 11.074188 12.194810 12.176262 11.025386 9.777594 34 H 6.939222 8.214990 8.679656 7.980364 6.660042 35 H 8.200545 9.056793 8.972752 8.008817 7.031292 36 H 6.270222 7.329613 7.305669 6.207539 4.918529 37 H 2.911569 4.247145 5.288969 5.314730 4.315914 38 H 1.083641 2.128527 3.381965 3.867126 3.397539 39 H 2.144373 1.083701 2.155289 3.402988 3.867032 40 H 3.867390 3.403106 2.154203 1.083834 2.145697 41 H 3.387039 3.865803 3.390286 2.143704 1.082516 42 H 8.630772 9.739712 9.749027 8.644134 7.378115 43 H 8.486081 9.692978 9.920168 8.986445 7.672564 31 32 33 34 35 31 C 0.000000 32 H 15.053928 0.000000 33 H 13.463165 4.166491 0.000000 34 H 10.069564 5.609925 6.087114 0.000000 35 H 10.090557 8.022612 6.980848 4.187623 0.000000 36 H 8.619810 6.900702 4.882640 3.961307 5.183667 37 H 6.628216 9.737067 9.760127 5.031438 7.663755 38 H 4.579053 11.773580 11.294994 6.818879 8.535590 39 H 2.673619 14.052864 13.176548 8.984662 9.946163 40 H 2.673801 13.254084 11.199101 8.601115 8.196134 41 H 4.593471 10.781896 8.888249 6.277635 6.394036 42 H 11.051784 5.198653 2.576444 4.789689 6.248507 43 H 11.275986 4.796565 3.544969 4.768762 7.313411 36 37 38 39 40 36 H 0.000000 37 H 5.545922 0.000000 38 H 6.632686 2.243066 0.000000 39 H 8.332635 4.693473 2.450749 0.000000 40 H 6.516893 6.336507 4.950935 4.298025 0.000000 41 H 4.101304 4.789883 4.289969 4.949504 2.475277 42 H 2.495187 7.476792 8.879338 10.715528 8.892187 43 H 3.194863 6.906886 8.546571 10.575609 9.403104 41 42 43 41 H 0.000000 42 H 6.541848 0.000000 43 H 7.019605 1.774714 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): 0.3203544 0.0637811 0.0616340 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 2859.5052668593 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.001878 -0.000951 0.000606 Rot= 1.000000 0.000017 0.000002 -0.000058 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= 35831808. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1483. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2277 1563. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1483. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1995 1911. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942947 A.U. after 8 cycles NFock= 8 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 -0.000002999 0.000021922 -0.000028721 2 9 -0.000021143 0.000001605 0.000001346 3 9 -0.000027363 0.000009567 0.000003925 4 8 -0.000020257 0.000065161 0.000077136 5 1 0.000020978 -0.000020209 -0.000056625 6 7 -0.000039853 -0.000031563 0.000016995 7 7 0.000000916 -0.000002566 0.000009065 8 7 0.000046230 -0.000030952 0.000026728 9 7 -0.000014207 -0.000008765 0.000009948 10 7 0.000054706 -0.000099342 -0.000199475 11 6 0.000038444 0.000052253 -0.000046348 12 6 -0.000007427 -0.000006821 -0.000008570 13 6 -0.000040855 0.000014969 0.000006036 14 6 0.000026746 -0.000089257 -0.000018793 15 6 -0.000013271 0.000055945 0.000017243 16 6 -0.000015891 -0.000053569 -0.000011598 17 6 0.000053525 0.000049951 0.000020978 18 6 -0.000010916 -0.000037948 -0.000027113 19 6 -0.000023776 0.000034163 0.000036830 20 6 0.000044511 -0.000023933 -0.000014255 21 6 -0.000021809 0.000008959 -0.000001452 22 6 0.000002993 -0.000035451 0.000017924 23 6 0.000009231 -0.000003974 0.000015318 24 6 0.000006706 0.000024458 -0.000018040 25 6 -0.000002178 0.000001979 0.000001176 26 6 -0.000007601 0.000015931 0.000017608 27 6 0.000016826 -0.000001809 -0.000039006 28 6 -0.000004681 -0.000002422 0.000007228 29 6 -0.000008819 -0.000036248 -0.000007014 30 6 0.000006916 0.000006513 0.000003501 31 6 -0.000055308 0.000117176 0.000210982 32 1 0.000001404 0.000001115 -0.000004605 33 1 0.000010016 -0.000004086 -0.000017538 34 1 -0.000000861 0.000005583 -0.000000111 35 1 -0.000001640 0.000009476 -0.000010922 36 1 -0.000000769 0.000003811 0.000005653 37 1 0.000001720 -0.000004983 -0.000000866 38 1 -0.000004508 -0.000006597 -0.000006833 39 1 -0.000006147 -0.000000280 0.000008801 40 1 0.000000246 0.000007929 0.000005681 41 1 0.000000045 -0.000001947 -0.000003644 42 1 0.000004928 0.000000218 -0.000001044 43 1 0.000005193 -0.000005960 0.000002471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000210982 RMS 0.000037910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000229022 RMS 0.000019844 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= -5.51D-07 DEPred=-4.51D-07 R= 1.22D+00 Trust test= 1.22D+00 RLast= 1.09D-02 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00164 0.00464 0.01021 0.01072 0.01153 Eigenvalues --- 0.01445 0.01523 0.01578 0.01699 0.01778 Eigenvalues --- 0.01804 0.01850 0.01948 0.02051 0.02114 Eigenvalues --- 0.02118 0.02137 0.02171 0.02178 0.02207 Eigenvalues --- 0.02209 0.02229 0.02235 0.02240 0.02320 Eigenvalues --- 0.02371 0.02404 0.02498 0.02509 0.02542 Eigenvalues --- 0.02569 0.02632 0.02910 0.03161 0.03457 Eigenvalues --- 0.04663 0.04833 0.05474 0.05792 0.06536 Eigenvalues --- 0.08674 0.08887 0.09230 0.11009 0.12597 Eigenvalues --- 0.12990 0.15618 0.15848 0.15989 0.15999 Eigenvalues --- 0.16000 0.16000 0.16008 0.16065 0.16105 Eigenvalues --- 0.16726 0.17768 0.17961 0.20371 0.21028 Eigenvalues --- 0.22034 0.22771 0.23024 0.23153 0.23357 Eigenvalues --- 0.23960 0.24175 0.24199 0.24693 0.24808 Eigenvalues --- 0.24987 0.25003 0.25604 0.25933 0.26863 Eigenvalues --- 0.29161 0.30144 0.30679 0.31224 0.32214 Eigenvalues --- 0.33250 0.33480 0.34419 0.34818 0.35004 Eigenvalues --- 0.35235 0.35264 0.35331 0.35400 0.35459 Eigenvalues --- 0.35475 0.35500 0.35644 0.35798 0.35847 Eigenvalues --- 0.35949 0.36061 0.36196 0.40365 0.42150 Eigenvalues --- 0.42589 0.42787 0.44011 0.46042 0.46366 Eigenvalues --- 0.46871 0.47592 0.48190 0.48873 0.49732 Eigenvalues --- 0.50280 0.50582 0.51969 0.52343 0.54559 Eigenvalues --- 0.54816 0.56229 0.57589 0.59152 0.62941 Eigenvalues --- 0.63771 0.65183 1.44663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.34568852D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.41750 -0.06251 -0.32936 -0.14911 0.05067 RFO-DIIS coefs: 0.12394 -0.01161 -0.02588 -0.01285 -0.00079 Iteration 1 RMS(Cart)= 0.00111895 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29545 -0.00002 -0.00009 0.00000 -0.00009 3.29537 R2 3.24077 0.00002 -0.00003 0.00006 0.00003 3.24079 R3 2.54092 0.00002 0.00028 -0.00014 0.00014 2.54106 R4 2.55801 -0.00003 -0.00021 0.00011 -0.00010 2.55791 R5 1.85468 0.00006 -0.00008 0.00015 0.00007 1.85475 R6 2.60631 -0.00005 -0.00008 -0.00004 -0.00011 2.60620 R7 2.55839 -0.00006 0.00005 -0.00013 -0.00007 2.55832 R8 2.49691 -0.00001 0.00021 -0.00014 0.00007 2.49698 R9 2.56049 0.00001 -0.00007 0.00006 -0.00001 2.56048 R10 2.49255 0.00004 -0.00000 0.00005 0.00005 2.49260 R11 2.53139 0.00002 -0.00019 0.00015 -0.00004 2.53136 R12 2.74699 0.00003 -0.00000 0.00004 0.00004 2.74703 R13 2.45493 -0.00000 0.00003 -0.00002 0.00001 2.45494 R14 2.60346 -0.00003 -0.00004 -0.00003 -0.00007 2.60340 R15 2.18758 -0.00023 -0.00010 -0.00004 -0.00014 2.18744 R16 2.04201 0.00000 0.00002 -0.00001 0.00001 2.04202 R17 2.04071 -0.00000 0.00001 -0.00002 -0.00001 2.04070 R18 2.86525 0.00002 -0.00022 0.00016 -0.00006 2.86519 R19 2.05061 0.00000 -0.00001 0.00001 -0.00000 2.05061 R20 2.06490 0.00001 0.00007 -0.00004 0.00003 2.06493 R21 2.96254 0.00005 0.00049 0.00000 0.00049 2.96303 R22 2.77293 0.00002 -0.00007 0.00007 -0.00000 2.77293 R23 2.79379 0.00002 -0.00011 0.00003 -0.00009 2.79371 R24 2.77568 0.00001 0.00001 -0.00006 -0.00005 2.77563 R25 2.98654 -0.00000 -0.00019 0.00004 -0.00015 2.98639 R26 2.54022 0.00000 -0.00005 0.00006 0.00001 2.54023 R27 2.04347 -0.00000 0.00002 -0.00003 -0.00001 2.04346 R28 2.73299 -0.00003 -0.00017 -0.00002 -0.00019 2.73280 R29 2.54914 -0.00001 0.00012 -0.00001 0.00011 2.54926 R30 2.05724 0.00000 -0.00001 0.00003 0.00001 2.05725 R31 2.51967 0.00003 0.00016 -0.00002 0.00014 2.51981 R32 2.79169 -0.00000 -0.00001 0.00002 0.00001 2.79170 R33 2.04987 0.00000 0.00004 -0.00002 0.00003 2.04990 R34 2.57990 0.00001 -0.00002 0.00003 0.00002 2.57991 R35 2.04002 0.00000 0.00002 -0.00002 0.00001 2.04003 R36 2.78655 0.00000 -0.00002 0.00003 0.00001 2.78656 R37 2.64456 -0.00000 -0.00003 0.00003 -0.00000 2.64455 R38 2.64304 -0.00000 -0.00014 0.00009 -0.00004 2.64299 R39 2.61411 -0.00001 0.00007 -0.00008 -0.00000 2.61411 R40 2.04779 0.00001 0.00003 -0.00001 0.00002 2.04780 R41 2.64279 0.00000 -0.00006 0.00004 -0.00002 2.64278 R42 2.04790 0.00001 -0.00001 0.00003 0.00001 2.04791 R43 2.64085 -0.00001 -0.00002 -0.00000 -0.00002 2.64083 R44 2.70922 0.00002 0.00002 0.00002 0.00004 2.70926 R45 2.61591 -0.00000 0.00011 -0.00008 0.00003 2.61594 R46 2.04815 0.00001 -0.00003 0.00004 0.00001 2.04816 R47 2.04566 0.00000 0.00004 -0.00003 0.00001 2.04567 A1 1.55365 -0.00001 -0.00001 -0.00003 -0.00004 1.55361 A2 1.86965 0.00000 0.00010 0.00007 0.00017 1.86981 A3 1.79674 0.00001 -0.00009 0.00006 -0.00003 1.79671 A4 1.79617 0.00001 -0.00003 0.00004 0.00001 1.79618 A5 1.90791 -0.00003 0.00012 -0.00014 -0.00002 1.90789 A6 2.09490 0.00003 0.00001 0.00002 0.00003 2.09493 A7 2.28027 0.00000 -0.00014 0.00012 -0.00002 2.28025 A8 1.95487 0.00000 0.00000 -0.00001 -0.00001 1.95487 A9 1.99788 0.00000 0.00003 -0.00001 0.00002 1.99789 A10 2.15941 -0.00000 -0.00010 0.00004 -0.00006 2.15935 A11 2.12590 0.00000 0.00007 -0.00003 0.00004 2.12594 A12 1.92604 0.00001 -0.00002 0.00006 0.00003 1.92607 A13 2.21216 -0.00003 -0.00008 -0.00006 -0.00015 2.21202 A14 2.14498 0.00001 0.00011 0.00001 0.00012 2.14510 A15 1.93088 0.00006 0.00001 0.00014 0.00014 1.93102 A16 1.88968 -0.00002 -0.00001 0.00000 -0.00001 1.88967 A17 1.90198 -0.00002 -0.00009 0.00000 -0.00009 1.90189 A18 1.96151 -0.00001 -0.00002 0.00002 0.00000 1.96152 A19 1.87392 -0.00001 0.00018 -0.00018 0.00000 1.87393 A20 1.90510 0.00001 -0.00007 0.00001 -0.00006 1.90504 A21 1.97100 0.00000 0.00010 -0.00003 0.00007 1.97107 A22 2.00516 -0.00001 -0.00013 -0.00001 -0.00013 2.00503 A23 2.00660 -0.00001 -0.00003 0.00003 0.00001 2.00661 A24 2.12698 0.00001 0.00004 0.00002 0.00005 2.12703 A25 2.10829 0.00000 0.00007 0.00001 0.00007 2.10837 A26 2.03193 -0.00002 -0.00020 -0.00006 -0.00026 2.03167 A27 2.15121 0.00002 -0.00019 0.00012 -0.00008 2.15113 A28 1.94682 0.00000 0.00006 0.00004 0.00010 1.94693 A29 2.08059 -0.00000 0.00026 -0.00007 0.00019 2.08078 A30 2.10308 0.00000 0.00009 -0.00008 0.00001 2.10309 A31 2.10046 -0.00002 -0.00004 -0.00005 -0.00009 2.10037 A32 2.08279 0.00001 0.00009 0.00001 0.00009 2.08289 A33 2.09984 0.00001 -0.00004 0.00004 0.00000 2.09984 A34 2.10758 -0.00001 -0.00021 0.00007 -0.00014 2.10744 A35 2.07259 -0.00002 0.00007 -0.00012 -0.00005 2.07254 A36 2.08668 0.00003 0.00015 0.00002 0.00017 2.08686 A37 2.03449 0.00000 0.00014 0.00004 0.00017 2.03467 A38 2.06165 0.00000 0.00010 -0.00009 0.00001 2.06166 A39 2.17213 -0.00000 -0.00022 0.00005 -0.00017 2.17197 A40 2.12847 -0.00000 -0.00025 -0.00000 -0.00025 2.12822 A41 2.05349 0.00002 -0.00004 -0.00000 -0.00004 2.05345 A42 2.11370 -0.00002 -0.00010 0.00000 -0.00010 2.11361 A43 2.10843 -0.00000 0.00018 0.00001 0.00019 2.10862 A44 2.18929 -0.00002 0.00004 0.00003 0.00007 2.18936 A45 2.02632 0.00001 -0.00014 0.00005 -0.00010 2.02622 A46 2.14621 -0.00001 0.00009 -0.00003 0.00006 2.14627 A47 1.92991 0.00001 -0.00023 0.00008 -0.00015 1.92976 A48 1.94096 -0.00000 0.00003 -0.00007 -0.00004 1.94092 A49 1.98891 0.00001 0.00001 0.00004 0.00005 1.98896 A50 2.19483 0.00000 0.00003 0.00000 0.00003 2.19486 A51 2.09915 -0.00001 -0.00003 -0.00004 -0.00008 2.09908 A52 1.93385 -0.00000 0.00003 -0.00000 0.00002 1.93387 A53 2.10025 -0.00000 -0.00019 0.00009 -0.00010 2.10015 A54 2.24907 0.00000 0.00017 -0.00008 0.00008 2.24915 A55 1.99344 -0.00000 -0.00003 0.00000 -0.00003 1.99341 A56 2.07773 -0.00000 0.00000 -0.00002 -0.00001 2.07772 A57 2.21201 0.00001 0.00003 0.00002 0.00004 2.21205 A58 2.12018 0.00000 0.00002 -0.00001 0.00002 2.12020 A59 2.08867 -0.00000 0.00001 -0.00001 0.00000 2.08868 A60 2.07433 -0.00000 -0.00003 0.00001 -0.00002 2.07431 A61 2.10874 0.00000 0.00002 -0.00001 0.00001 2.10875 A62 2.10160 -0.00000 0.00000 -0.00001 -0.00001 2.10159 A63 2.07285 0.00000 -0.00002 0.00002 0.00000 2.07285 A64 2.09027 0.00001 0.00001 0.00001 0.00003 2.09029 A65 2.09872 0.00000 -0.00002 0.00003 0.00000 2.09872 A66 2.09420 -0.00001 0.00001 -0.00004 -0.00003 2.09417 A67 2.09405 -0.00001 -0.00003 -0.00002 -0.00005 2.09401 A68 2.09388 0.00001 0.00005 -0.00001 0.00004 2.09392 A69 2.09526 0.00000 -0.00002 0.00003 0.00000 2.09526 A70 2.09012 0.00001 -0.00002 0.00005 0.00003 2.09015 A71 2.09376 -0.00001 0.00002 -0.00005 -0.00002 2.09373 A72 2.09931 -0.00000 -0.00001 -0.00000 -0.00001 2.09930 A73 2.10887 -0.00001 0.00005 -0.00005 -0.00000 2.10886 A74 2.07649 -0.00000 0.00003 -0.00002 0.00001 2.07651 A75 2.09783 0.00001 -0.00008 0.00007 -0.00001 2.09782 A76 3.14184 -0.00003 -0.00017 -0.00002 -0.00019 3.14164 A77 3.14178 0.00000 -0.00003 -0.00001 -0.00003 3.14175 D1 0.00932 -0.00001 0.00007 -0.00026 -0.00019 0.00912 D2 3.12506 -0.00001 0.00015 -0.00018 -0.00003 3.12502 D3 -0.00805 0.00001 -0.00006 0.00027 0.00020 -0.00785 D4 3.13884 0.00000 0.00015 0.00010 0.00025 3.13909 D5 -0.81434 -0.00000 0.00075 0.00001 0.00076 -0.81358 D6 1.73230 0.00002 0.00078 -0.00002 0.00076 1.73306 D7 2.95351 -0.00000 0.00053 -0.00001 0.00052 2.95403 D8 -0.00825 0.00001 0.00002 0.00022 0.00024 -0.00801 D9 3.13394 0.00000 -0.00002 0.00008 0.00006 3.13400 D10 0.00765 -0.00001 0.00015 -0.00035 -0.00019 0.00745 D11 -3.13170 -0.00000 -0.00009 -0.00002 -0.00012 -3.13182 D12 -0.00024 -0.00000 0.00026 -0.00021 0.00006 -0.00018 D13 3.12768 -0.00001 -0.00072 -0.00006 -0.00078 3.12690 D14 0.00537 -0.00000 -0.00018 -0.00001 -0.00019 0.00518 D15 -3.13681 0.00000 -0.00014 0.00013 -0.00001 -3.13682 D16 -0.00494 0.00001 -0.00027 0.00036 0.00009 -0.00484 D17 3.13451 0.00000 -0.00004 0.00006 0.00002 3.13453 D18 -3.13092 0.00001 0.00085 0.00019 0.00104 -3.12987 D19 0.00853 0.00001 0.00108 -0.00011 0.00097 0.00950 D20 -0.87047 0.00000 -0.00050 -0.00003 -0.00053 -0.87100 D21 -3.02705 -0.00001 -0.00047 -0.00015 -0.00062 -3.02767 D22 1.18593 0.00001 -0.00033 -0.00017 -0.00049 1.18544 D23 2.25411 -0.00001 -0.00172 0.00015 -0.00157 2.25254 D24 0.09753 -0.00001 -0.00169 0.00003 -0.00166 0.09587 D25 -1.97267 0.00000 -0.00155 0.00002 -0.00153 -1.97421 D26 -0.00784 0.00001 -0.00006 0.00018 0.00012 -0.00771 D27 -3.12514 0.00000 -0.00013 0.00011 -0.00003 -3.12516 D28 0.00141 0.00000 0.00001 0.00003 0.00004 0.00145 D29 -3.14017 -0.00000 -0.00000 -0.00008 -0.00008 -3.14025 D30 1.15054 -0.00000 -0.00025 -0.00010 -0.00035 1.15018 D31 -1.34923 -0.00001 -0.00023 -0.00006 -0.00029 -1.34952 D32 -2.65796 -0.00000 -0.00005 -0.00008 -0.00013 -2.65809 D33 -3.01808 0.00001 -0.00028 0.00001 -0.00027 -3.01835 D34 0.76533 -0.00000 -0.00025 0.00005 -0.00020 0.76513 D35 -0.54339 0.00001 -0.00008 0.00004 -0.00004 -0.54343 D36 -0.92296 -0.00000 -0.00026 -0.00008 -0.00034 -0.92329 D37 2.86046 -0.00001 -0.00023 -0.00004 -0.00027 2.86019 D38 1.55173 -0.00000 -0.00006 -0.00005 -0.00011 1.55162 D39 -0.03777 -0.00001 -0.00045 0.00009 -0.00036 -0.03813 D40 -2.56336 -0.00002 0.00014 -0.00011 0.00003 -2.56333 D41 2.45054 0.00000 -0.00040 0.00004 -0.00036 2.45018 D42 -0.07504 -0.00000 0.00019 -0.00016 0.00003 -0.07501 D43 0.09990 0.00001 0.00044 -0.00003 0.00041 0.10030 D44 2.67364 0.00000 0.00030 -0.00005 0.00026 2.67390 D45 -2.36218 0.00001 0.00019 -0.00004 0.00016 -2.36203 D46 0.21157 0.00000 0.00005 -0.00005 0.00000 0.21157 D47 -2.85311 -0.00001 0.00100 -0.00014 0.00085 -2.85226 D48 0.30293 -0.00001 0.00071 0.00009 0.00080 0.30373 D49 -0.25773 0.00000 0.00040 0.00006 0.00046 -0.25727 D50 2.89831 0.00000 0.00011 0.00030 0.00041 2.89872 D51 2.32120 0.00000 0.00109 -0.00012 0.00097 2.32216 D52 -0.80595 0.00000 0.00080 0.00011 0.00092 -0.80503 D53 0.03126 -0.00000 -0.00136 0.00009 -0.00127 0.02999 D54 3.04247 -0.00000 -0.00100 0.00016 -0.00084 3.04163 D55 -2.52040 -0.00000 -0.00072 -0.00007 -0.00079 -2.52119 D56 0.49080 -0.00000 -0.00036 0.00000 -0.00036 0.49044 D57 1.19207 0.00000 -0.00149 0.00012 -0.00137 1.19070 D58 -2.07991 0.00000 -0.00113 0.00019 -0.00094 -2.08085 D59 -0.21444 -0.00001 -0.00058 -0.00006 -0.00064 -0.21508 D60 -2.56636 -0.00000 -0.00045 -0.00001 -0.00046 -2.56682 D61 2.31352 -0.00001 0.00018 -0.00022 -0.00005 2.31347 D62 -0.03839 -0.00001 0.00031 -0.00018 0.00013 -0.03826 D63 3.13308 0.00000 -0.00013 0.00017 0.00005 3.13313 D64 -0.20407 -0.00000 -0.00010 0.00001 -0.00009 -0.20416 D65 -0.02310 0.00000 0.00017 -0.00006 0.00010 -0.02300 D66 2.92293 -0.00000 0.00020 -0.00023 -0.00003 2.92290 D67 -2.84833 -0.00001 -0.00024 -0.00029 -0.00054 -2.84887 D68 0.46959 -0.00000 -0.00034 -0.00028 -0.00062 0.46896 D69 0.48490 -0.00001 -0.00024 -0.00015 -0.00039 0.48450 D70 -2.48037 -0.00000 -0.00034 -0.00014 -0.00048 -2.48085 D71 -0.25805 0.00002 0.00030 0.00022 0.00052 -0.25753 D72 2.69481 0.00001 0.00045 0.00019 0.00064 2.69545 D73 2.76724 -0.00001 0.00041 -0.00007 0.00034 2.76758 D74 -0.23944 -0.00001 0.00004 -0.00015 -0.00011 -0.23955 D75 -0.08922 -0.00001 -0.00003 -0.00027 -0.00030 -0.08952 D76 3.02502 -0.00001 0.00006 -0.00019 -0.00014 3.02488 D77 1.24932 -0.00000 0.00038 -0.00030 0.00008 1.24940 D78 -1.91963 0.00000 0.00047 -0.00022 0.00025 -1.91938 D79 -2.68622 -0.00000 0.00015 -0.00029 -0.00014 -2.68636 D80 0.42802 -0.00000 0.00024 -0.00021 0.00003 0.42804 D81 0.00562 -0.00001 0.00005 -0.00023 -0.00018 0.00544 D82 -3.13598 -0.00000 0.00006 -0.00011 -0.00005 -3.13604 D83 3.14134 -0.00000 -0.00019 -0.00004 -0.00023 3.14111 D84 -0.00026 -0.00000 -0.00018 0.00008 -0.00010 -0.00037 D85 -3.13156 -0.00000 -0.00118 -0.00024 -0.00141 -3.13297 D86 0.01009 -0.00001 -0.00114 -0.00030 -0.00143 0.00865 D87 0.01005 -0.00001 -0.00119 -0.00036 -0.00155 0.00850 D88 -3.13149 -0.00001 -0.00115 -0.00042 -0.00157 -3.13306 D89 -3.14081 -0.00000 -0.00003 -0.00008 -0.00011 -3.14092 D90 0.00161 -0.00000 -0.00009 -0.00010 -0.00019 0.00142 D91 0.00072 -0.00000 -0.00006 -0.00002 -0.00008 0.00064 D92 -3.14004 -0.00000 -0.00013 -0.00004 -0.00017 -3.14021 D93 3.14120 0.00000 0.00000 0.00008 0.00008 3.14128 D94 -0.00042 0.00000 0.00003 0.00006 0.00008 -0.00034 D95 -0.00034 0.00000 0.00004 0.00002 0.00006 -0.00028 D96 3.14123 0.00000 0.00006 -0.00000 0.00006 3.14129 D97 -0.00055 0.00000 0.00004 -0.00000 0.00004 -0.00050 D98 3.14151 0.00000 0.00001 -0.00001 0.00000 3.14151 D99 3.14023 0.00000 0.00011 0.00002 0.00013 3.14036 D100 -0.00090 0.00000 0.00008 0.00001 0.00008 -0.00081 D101 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00000 D102 -3.14127 0.00000 -0.00003 0.00003 -0.00000 -3.14128 D103 3.14111 0.00000 0.00003 0.00002 0.00006 3.14117 D104 -0.00014 0.00000 0.00000 0.00004 0.00004 -0.00010 D105 0.00040 -0.00000 -0.00003 -0.00001 -0.00004 0.00036 D106 -3.14143 -0.00000 -0.00001 -0.00001 -0.00002 -3.14146 D107 -3.14153 -0.00000 0.00000 -0.00002 -0.00002 -3.14155 D108 -0.00018 -0.00000 0.00002 -0.00002 -0.00001 -0.00018 D109 -0.00022 -0.00000 0.00001 -0.00001 -0.00000 -0.00022 D110 3.14140 -0.00000 -0.00002 0.00002 -0.00000 3.14140 D111 -3.14157 -0.00000 -0.00001 -0.00001 -0.00002 -3.14158 D112 0.00005 -0.00000 -0.00003 0.00002 -0.00002 0.00004 Item Value Threshold Converged? Maximum Force 0.000229 0.000002 NO RMS Force 0.000020 0.000001 NO Maximum Displacement 0.005526 0.000006 NO RMS Displacement 0.001119 0.000004 NO Predicted change in Energy=-1.624354D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733146 5.275246 7.319194 2 9 0 -1.123166 7.884153 3.774079 3 9 0 3.838014 9.717349 3.962959 4 8 0 3.137364 5.676750 4.876527 5 1 0 3.373339 5.429618 3.956435 6 7 0 5.317352 7.406409 0.968706 7 7 0 4.492027 6.001829 2.517252 8 7 0 4.996101 7.111535 3.109157 9 7 0 2.017881 7.546441 8.472067 10 7 0 -0.452717 9.375790 15.435353 11 6 0 4.705117 6.228794 1.235492 12 6 0 5.478481 7.934831 2.169024 13 6 0 4.934320 7.257116 4.554193 14 6 0 3.530621 6.985964 5.059118 15 6 0 2.382443 8.044900 4.921774 16 6 0 1.045370 7.522785 4.567935 17 6 0 0.092663 8.351831 4.107507 18 6 0 0.287345 9.782038 4.196507 19 6 0 1.563453 10.219342 4.184866 20 6 0 2.593030 9.396254 4.386175 21 6 0 3.041262 7.613554 6.291934 22 6 0 2.291426 6.926703 7.363573 23 6 0 1.089940 5.481441 8.895530 24 6 0 1.333632 6.742821 9.357470 25 6 0 0.942546 7.292984 10.668491 26 6 0 0.255414 6.518854 11.610295 27 6 0 -0.105597 7.049069 12.835912 28 6 0 0.218834 8.374615 13.141641 29 6 0 0.905348 9.158127 12.210130 30 6 0 1.261185 8.617137 10.986618 31 6 0 -0.152807 8.928543 14.410690 32 1 0 4.408702 5.520905 0.474766 33 1 0 5.926996 8.889749 2.399521 34 1 0 0.836982 6.469439 4.695853 35 1 0 -0.574357 10.403440 4.434190 36 1 0 3.649678 8.417573 6.692041 37 1 0 0.579100 4.667067 9.386687 38 1 0 -0.003108 5.489635 11.390812 39 1 0 -0.637628 6.441214 13.558324 40 1 0 1.156767 10.185359 12.447387 41 1 0 1.792937 9.217712 10.259704 42 1 0 5.280695 8.252932 4.810893 43 1 0 5.594868 6.518150 5.014222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247166 0.000000 3 F 5.952063 5.292409 0.000000 4 O 2.845989 4.923428 4.201423 0.000000 5 H 3.744623 5.126066 4.312841 0.981492 0.000000 6 N 7.597175 7.041209 4.061333 4.797408 4.075956 7 N 5.585516 6.054185 4.040159 2.739884 1.910533 8 N 5.634114 6.203587 2.976644 2.938896 2.485977 9 N 2.562911 5.661389 5.325202 4.204390 5.168087 10 N 9.352245 11.775389 12.253279 11.749910 12.726999 11 C 6.837638 6.569135 4.512311 4.002467 3.133026 12 C 6.901100 6.794154 3.014416 4.232060 3.728614 13 C 4.671247 6.139617 2.757569 2.414645 2.476636 14 C 3.356398 4.910785 2.959142 1.379142 1.913860 15 C 3.720240 3.692200 2.415595 2.485978 2.958623 16 C 3.618549 2.337379 3.602911 2.807048 3.189784 17 C 4.740410 1.344670 3.989134 4.125246 4.396019 18 C 5.670334 2.402073 3.558930 5.043652 5.340838 19 C 5.856355 3.583264 2.339843 4.857029 5.125360 20 C 5.130760 4.058476 1.353588 3.790970 4.065434 21 C 2.869514 4.873939 3.238038 2.400796 3.214717 22 C 1.743834 5.045852 4.663026 2.909191 3.875614 23 C 1.714954 6.074547 7.058689 4.514696 5.441622 24 C 2.543218 6.205864 6.649849 4.946596 5.920817 25 C 3.989249 7.221465 7.695806 6.401272 7.377843 26 C 4.705720 8.072843 9.030346 7.372816 8.336033 27 C 6.079605 9.156944 10.069810 8.703555 9.673196 28 C 6.767579 9.475903 9.957390 9.171064 10.148493 29 C 6.299466 8.769540 8.770923 8.419241 9.387025 30 C 4.984073 7.631718 7.561899 7.035563 8.002808 31 C 8.197116 10.731722 11.211778 10.597153 11.574438 32 H 7.352899 6.860902 5.486648 4.584330 3.633501 33 H 7.406496 7.252960 2.737353 4.923512 4.573583 34 H 3.018464 2.587134 4.482437 2.439827 2.839202 35 H 6.320299 2.661530 4.490189 6.026121 6.368002 36 H 3.733715 5.619527 3.028660 3.327262 4.060514 37 H 2.444634 6.689448 8.095844 5.282586 6.154420 38 H 4.431548 8.062436 9.370207 7.234189 8.165411 39 H 6.775455 9.901983 11.083116 9.497819 10.455020 40 H 7.123186 9.258505 8.910311 9.031514 9.981308 41 H 4.918660 7.235010 6.639351 6.582135 7.521870 42 H 5.267190 6.497725 2.223699 3.351849 3.512721 43 H 4.665897 6.966772 3.798232 2.601200 2.690540 6 7 8 9 10 6 N 0.000000 7 N 2.247666 0.000000 8 N 2.184418 1.354949 0.000000 9 N 8.197959 6.630764 6.149776 0.000000 10 N 15.698917 14.237676 13.665708 7.611683 0.000000 11 C 1.353803 1.319027 2.091536 7.831057 15.431879 12 C 1.321346 2.197920 1.339536 7.201038 14.603114 13 C 3.608978 2.433207 1.453665 4.892755 12.325119 14 C 4.483375 2.890312 2.442489 3.775014 11.368575 15 C 4.964686 3.795551 3.314809 3.603602 10.970175 16 C 5.587291 4.289295 4.231482 4.023504 11.125586 17 C 6.167922 5.235057 5.155458 4.837820 11.387098 18 C 6.431429 5.898239 5.521440 5.125726 11.270509 19 C 5.687532 5.398601 4.753807 5.072573 11.460802 20 C 4.802135 4.315227 3.553233 4.521849 11.461297 21 C 5.793120 4.353228 3.768752 2.409314 9.945626 22 C 7.090886 5.402301 5.044748 1.299099 8.870286 23 C 9.187548 7.247581 7.169199 2.303176 7.766275 24 C 9.310302 7.570542 7.251968 1.377657 6.860337 25 C 10.641316 8.983796 8.579497 2.458631 5.385890 26 C 11.817545 10.044881 9.751653 3.743087 4.826448 27 C 13.052457 11.345025 10.983669 4.878492 3.505883 28 C 13.233014 11.694782 11.183398 5.072216 2.591224 29 C 12.202618 10.806403 10.185800 4.219998 3.506249 30 C 10.875519 9.434423 8.847081 2.835833 4.827447 31 C 14.592000 13.099389 12.551392 6.472198 1.157544 32 H 2.150523 2.099995 3.132915 8.589274 16.196069 33 H 2.149231 3.226930 2.128895 7.345847 14.521359 34 H 5.902816 4.280690 4.497573 4.100518 11.200315 35 H 7.463511 6.979761 6.604722 5.584496 11.049726 36 H 6.046499 4.896348 4.044212 2.567124 9.705324 37 H 10.040788 8.017588 8.055601 3.346254 7.734538 38 H 11.857554 9.960353 9.808591 4.102916 5.626959 39 H 13.960367 12.182433 11.890052 5.843224 3.488433 40 H 12.521706 11.279781 10.554213 4.848565 3.489094 41 H 10.100741 8.807528 8.113358 2.457518 5.644048 42 H 3.934506 3.309116 2.068740 4.954723 12.124849 43 H 4.151171 2.778075 2.083243 5.080247 12.383027 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481919 2.538591 0.000000 14 C 4.070979 3.612085 1.516194 0.000000 15 C 4.720353 4.144298 2.695885 1.567968 0.000000 16 C 5.115989 5.057374 3.898038 2.589578 1.478367 17 C 5.833566 5.739220 4.983931 3.819779 2.449557 18 C 6.396082 5.871180 5.300711 4.368177 2.816575 19 C 5.873102 4.960852 4.502657 3.884431 2.437617 20 C 4.941712 3.921396 3.175811 2.672346 1.468799 21 C 5.500325 4.800171 2.594313 1.467370 1.580329 22 C 6.623169 6.177134 3.871262 2.617179 2.687198 23 C 8.503189 8.397875 6.064609 4.789422 4.902308 24 C 8.808954 8.382984 6.025024 4.833395 4.740339 25 C 10.211313 9.655445 7.302066 6.185261 5.971887 26 C 11.292499 10.882234 8.498574 7.339148 7.182575 27 C 12.585133 12.072655 9.696953 8.585137 8.355573 28 C 12.903011 12.176027 9.860470 8.844403 8.506241 29 C 11.977559 11.101072 8.857755 7.921321 7.519390 30 C 10.613639 9.798015 7.531113 6.553345 6.194111 31 C 14.299438 13.511375 11.217088 10.236853 9.861433 32 H 1.080589 3.137193 4.464575 4.892209 5.500196 33 H 3.150973 1.079890 2.879846 4.054685 4.431635 34 H 5.195621 5.484136 4.174767 2.766667 2.218460 35 H 7.451992 6.918226 6.345019 5.377780 3.813543 36 H 5.973159 4.902575 2.750883 2.174883 2.208759 37 H 9.268495 9.315411 7.002092 5.728578 5.881943 38 H 11.218033 11.003098 8.616353 7.403822 7.353141 39 H 13.432879 13.013602 10.620107 9.481959 9.288845 40 H 12.407731 11.374833 9.227514 8.393916 7.919514 41 H 9.942376 8.982657 6.801844 5.919995 5.496955 42 H 4.148724 2.668291 1.085136 2.174761 2.907824 43 H 3.892838 3.180516 1.092713 2.117069 3.557975 16 17 18 19 20 16 C 0.000000 17 C 1.344232 0.000000 18 C 2.411800 1.446138 0.000000 19 C 2.772466 2.378404 1.349008 0.000000 20 C 2.436837 2.724024 2.345418 1.333427 0.000000 21 C 2.638938 3.743128 4.083772 3.662483 2.647801 22 C 3.118263 4.179416 4.711644 4.634177 3.880019 23 C 4.785097 5.670878 6.420289 6.697931 6.157867 24 C 4.861181 5.629478 6.080057 6.236573 5.774129 25 C 6.105748 6.699997 6.965002 7.140482 6.827542 26 C 7.157286 7.725161 8.100225 8.398903 8.119839 27 C 8.361135 8.827318 9.069886 9.363597 9.175507 28 C 8.655473 9.035044 9.055439 9.243098 9.129006 29 C 7.816463 8.183096 8.061597 8.121831 8.007450 30 C 6.514882 6.982693 6.957800 6.994445 6.778399 31 C 10.014570 10.322230 10.259227 10.448885 10.404292 32 H 5.663352 6.311825 6.999585 6.628392 5.797768 33 H 5.513700 6.102952 5.985900 4.898548 3.913907 34 H 1.081354 2.107975 3.394813 3.853653 3.427221 35 H 3.307502 2.181911 1.088652 2.160159 3.324014 36 H 3.477772 4.397328 4.403946 3.726209 2.718703 37 H 5.620757 6.456302 7.292874 7.671744 7.171209 38 H 7.196156 7.826101 8.382548 8.760702 8.430098 39 H 9.210286 9.669629 9.983001 10.343149 10.163549 40 H 8.317901 8.605099 8.306358 8.272593 8.226097 41 H 5.985639 6.441290 6.272769 6.161136 5.930462 42 H 4.304663 5.236431 5.258249 4.251654 2.951460 43 H 4.680427 5.870160 6.284220 5.535247 4.205825 21 22 23 24 25 21 C 0.000000 22 C 1.477304 0.000000 23 C 3.890023 2.424715 0.000000 24 C 3.615479 2.219641 1.365231 0.000000 25 C 4.864322 3.588331 2.539056 1.474586 0.000000 26 C 6.102809 4.727191 3.023675 2.507576 1.399437 27 C 7.283201 5.975549 4.406061 3.776867 2.419879 28 C 7.447403 6.306993 5.211405 4.269131 2.794666 29 C 6.478648 5.512674 4.953652 3.762286 2.420081 30 C 5.120148 4.128610 3.772873 2.484438 1.398612 31 C 8.823009 7.722920 6.621475 5.702799 4.228346 32 H 6.331549 7.342669 9.051243 9.479006 10.911760 33 H 5.010690 6.458540 8.787025 8.609376 9.786228 34 H 2.952172 3.072659 4.321738 4.695963 6.030073 35 H 4.930251 5.374169 6.848322 6.424892 7.130388 36 H 1.084759 2.125675 4.475321 3.908116 4.940184 37 H 4.931686 3.482960 1.079536 2.208830 2.944581 38 H 6.306963 4.852701 2.724197 2.737121 2.160574 39 H 8.228550 6.869498 5.064317 4.650162 3.401999 40 H 6.932179 6.144221 5.894659 4.629248 3.402381 41 H 4.458121 3.726230 4.039171 2.673962 2.143559 42 H 2.759954 4.148589 6.475172 6.207343 7.352040 43 H 3.058327 4.074199 6.036033 6.088712 7.363099 26 27 28 29 30 26 C 0.000000 27 C 1.383327 0.000000 28 C 2.406285 1.398498 0.000000 29 C 2.783520 2.421103 1.397465 0.000000 30 C 2.409013 2.783310 2.406125 1.384294 0.000000 31 C 3.716915 2.452463 1.433680 2.452523 3.717609 32 H 11.926680 13.248098 13.643620 12.775822 11.401427 33 H 11.073678 12.194201 12.175452 11.024383 9.776623 34 H 6.939032 8.214925 8.680043 7.981108 6.660802 35 H 8.202134 9.058723 8.975800 8.012838 7.035226 36 H 6.270198 7.329532 7.305469 6.207179 4.918142 37 H 2.911755 4.247340 5.289176 5.314875 4.316026 38 H 1.083650 2.128533 3.381978 3.867094 3.397511 39 H 2.144381 1.083709 2.155270 3.402943 3.867015 40 H 3.867353 3.403062 2.154183 1.083839 2.145709 41 H 3.387020 3.865784 3.390306 2.143717 1.082522 42 H 8.630895 9.739731 9.748775 8.643596 7.377581 43 H 8.486339 9.693091 9.919836 8.985665 7.671771 31 32 33 34 35 31 C 0.000000 32 H 15.054213 0.000000 33 H 13.462307 4.166415 0.000000 34 H 10.070002 5.610211 6.085990 0.000000 35 H 10.093740 8.021662 6.978447 4.187685 0.000000 36 H 8.619601 6.900819 4.882096 3.961218 5.184981 37 H 6.628459 9.737413 9.759689 5.031796 7.665746 38 H 4.579101 11.773915 11.294699 6.818229 8.536181 39 H 2.673646 14.053181 13.176058 8.984357 9.947515 40 H 2.673786 13.254277 11.197915 8.602128 8.200955 41 H 4.593498 10.782097 8.887097 6.278797 6.398957 42 H 11.051494 5.198686 2.576423 4.789641 6.248858 43 H 11.275610 4.796681 3.545625 4.768774 7.313771 36 37 38 39 40 36 H 0.000000 37 H 5.545797 0.000000 38 H 6.632806 2.243234 0.000000 39 H 8.332636 4.693675 2.450761 0.000000 40 H 6.516416 6.336650 4.950908 4.297983 0.000000 41 H 4.100723 4.789982 4.289958 4.949493 2.475279 42 H 2.495204 7.476719 8.879737 10.715709 8.891406 43 H 3.194784 6.906728 8.547284 10.575992 9.401973 41 42 43 41 H 0.000000 42 H 6.541010 0.000000 43 H 7.018362 1.774688 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): 0.3203148 0.0637788 0.0616348 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 2859.4688477885 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000579 -0.000306 0.000206 Rot= 1.000000 0.000004 -0.000003 -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= 35852547. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 58. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 3116 2927. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 94. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2567 1355. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942966 A.U. after 8 cycles NFock= 8 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 0.000008655 0.000019306 -0.000009372 2 9 0.000016286 0.000019150 0.000002866 3 9 0.000009170 0.000011064 -0.000010900 4 8 -0.000007040 0.000032043 0.000050437 5 1 0.000014152 -0.000004430 -0.000028270 6 7 0.000013810 -0.000027052 0.000058610 7 7 -0.000006597 -0.000023838 0.000004177 8 7 0.000020391 -0.000017615 0.000034939 9 7 0.000003271 -0.000003900 -0.000003955 10 7 0.000012910 -0.000023751 -0.000042759 11 6 -0.000002710 0.000043154 -0.000031188 12 6 -0.000018410 0.000028026 -0.000061131 13 6 0.000013331 0.000004120 0.000001038 14 6 -0.000018887 -0.000051134 -0.000013293 15 6 0.000008720 0.000029900 -0.000019702 16 6 -0.000002283 -0.000029338 -0.000001062 17 6 -0.000016465 0.000002352 0.000008851 18 6 0.000006420 -0.000004394 -0.000012246 19 6 -0.000004031 0.000013856 0.000019662 20 6 -0.000013459 -0.000019925 0.000011158 21 6 -0.000001430 0.000008686 -0.000004998 22 6 -0.000000301 -0.000006392 0.000002415 23 6 -0.000009349 -0.000014231 0.000009578 24 6 0.000001709 0.000003077 -0.000006972 25 6 -0.000003263 -0.000013187 -0.000000230 26 6 -0.000010086 0.000005041 0.000015979 27 6 0.000006947 -0.000013457 -0.000025284 28 6 0.000001645 0.000009517 0.000005354 29 6 -0.000001361 -0.000024668 -0.000015278 30 6 0.000008375 0.000028198 0.000012609 31 6 -0.000015834 0.000027223 0.000044893 32 1 0.000000434 -0.000003286 0.000003517 33 1 0.000004707 -0.000001996 -0.000003971 34 1 0.000001205 0.000006057 0.000000144 35 1 -0.000005521 -0.000000224 -0.000007667 36 1 -0.000002470 -0.000003824 0.000006327 37 1 -0.000001303 0.000002065 0.000004598 38 1 -0.000003389 -0.000001118 -0.000005028 39 1 -0.000003898 0.000000078 0.000003893 40 1 0.000000589 0.000005380 0.000003255 41 1 -0.000001780 -0.000004688 -0.000000708 42 1 0.000002293 -0.000003632 -0.000001307 43 1 -0.000005154 -0.000002213 0.000001017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061131 RMS 0.000017231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050254 RMS 0.000008598 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= -1.86D-07 DEPred=-1.62D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 6.02D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00157 0.00433 0.00911 0.01075 0.01170 Eigenvalues --- 0.01445 0.01457 0.01556 0.01699 0.01788 Eigenvalues --- 0.01804 0.01849 0.01943 0.02056 0.02114 Eigenvalues --- 0.02118 0.02129 0.02171 0.02178 0.02207 Eigenvalues --- 0.02209 0.02230 0.02235 0.02239 0.02326 Eigenvalues --- 0.02393 0.02437 0.02501 0.02520 0.02536 Eigenvalues --- 0.02611 0.02753 0.03018 0.03213 0.03476 Eigenvalues --- 0.04645 0.05125 0.05520 0.05780 0.06517 Eigenvalues --- 0.08558 0.08889 0.09251 0.11039 0.12492 Eigenvalues --- 0.13028 0.15832 0.15856 0.15954 0.15992 Eigenvalues --- 0.16000 0.16000 0.16007 0.16059 0.16110 Eigenvalues --- 0.16837 0.17742 0.17948 0.20423 0.21057 Eigenvalues --- 0.22032 0.22715 0.22947 0.23147 0.23371 Eigenvalues --- 0.23911 0.24173 0.24199 0.24695 0.24848 Eigenvalues --- 0.24992 0.25015 0.25737 0.25937 0.27318 Eigenvalues --- 0.29460 0.30167 0.30964 0.31296 0.32611 Eigenvalues --- 0.33233 0.33378 0.34494 0.34902 0.35007 Eigenvalues --- 0.35228 0.35278 0.35362 0.35415 0.35459 Eigenvalues --- 0.35475 0.35508 0.35660 0.35799 0.35844 Eigenvalues --- 0.35958 0.36059 0.36226 0.40356 0.42085 Eigenvalues --- 0.42187 0.42758 0.44331 0.46017 0.46468 Eigenvalues --- 0.46991 0.47851 0.48122 0.49073 0.49760 Eigenvalues --- 0.50369 0.51298 0.52223 0.52385 0.54494 Eigenvalues --- 0.55497 0.56303 0.57707 0.59763 0.61903 Eigenvalues --- 0.64169 0.65161 1.36593 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.27238985D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.97928 0.38690 -0.32629 -0.08740 -0.03700 RFO-DIIS coefs: 0.06342 0.02108 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00061927 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29537 -0.00001 -0.00006 0.00001 -0.00005 3.29532 R2 3.24079 0.00001 -0.00001 0.00003 0.00002 3.24082 R3 2.54106 -0.00002 0.00017 -0.00014 0.00004 2.54109 R4 2.55791 0.00001 -0.00015 0.00012 -0.00003 2.55788 R5 1.85475 0.00003 -0.00003 0.00008 0.00005 1.85480 R6 2.60620 -0.00003 -0.00004 -0.00003 -0.00007 2.60613 R7 2.55832 -0.00003 0.00002 -0.00007 -0.00005 2.55827 R8 2.49698 -0.00004 0.00011 -0.00011 -0.00000 2.49698 R9 2.56048 0.00002 -0.00006 0.00007 0.00001 2.56050 R10 2.49260 0.00001 0.00001 0.00002 0.00003 2.49262 R11 2.53136 0.00003 -0.00010 0.00011 0.00001 2.53137 R12 2.74703 -0.00000 0.00000 -0.00000 -0.00000 2.74703 R13 2.45494 -0.00001 0.00002 -0.00002 0.00000 2.45494 R14 2.60340 0.00000 -0.00003 0.00000 -0.00003 2.60337 R15 2.18744 -0.00005 -0.00007 0.00000 -0.00007 2.18737 R16 2.04202 -0.00000 0.00000 -0.00000 0.00000 2.04202 R17 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R18 2.86519 0.00001 -0.00014 0.00012 -0.00002 2.86517 R19 2.05061 -0.00000 -0.00000 0.00000 -0.00000 2.05061 R20 2.06493 -0.00000 0.00004 -0.00003 0.00001 2.06494 R21 2.96303 0.00002 0.00022 -0.00003 0.00019 2.96322 R22 2.77293 -0.00000 -0.00001 0.00000 -0.00001 2.77292 R23 2.79371 0.00001 -0.00001 0.00001 0.00000 2.79371 R24 2.77563 0.00000 0.00003 -0.00004 -0.00001 2.77561 R25 2.98639 0.00000 -0.00011 0.00006 -0.00004 2.98634 R26 2.54023 0.00001 -0.00004 0.00004 0.00000 2.54023 R27 2.04346 -0.00001 0.00001 -0.00002 -0.00001 2.04345 R28 2.73280 -0.00001 -0.00007 0.00002 -0.00006 2.73275 R29 2.54926 -0.00000 0.00004 -0.00002 0.00002 2.54928 R30 2.05725 0.00000 -0.00001 0.00002 0.00000 2.05726 R31 2.51981 0.00001 0.00009 -0.00004 0.00005 2.51986 R32 2.79170 -0.00000 -0.00001 0.00001 -0.00000 2.79170 R33 2.04990 -0.00000 0.00002 -0.00001 0.00001 2.04991 R34 2.57991 0.00000 -0.00001 0.00001 0.00001 2.57992 R35 2.04003 0.00000 0.00001 -0.00001 0.00000 2.04003 R36 2.78656 -0.00000 -0.00001 0.00001 0.00000 2.78656 R37 2.64455 0.00000 -0.00002 0.00001 -0.00000 2.64455 R38 2.64299 0.00001 -0.00008 0.00006 -0.00001 2.64298 R39 2.61411 -0.00002 0.00003 -0.00004 -0.00001 2.61410 R40 2.04780 0.00000 0.00002 -0.00001 0.00001 2.04781 R41 2.64278 0.00001 -0.00003 0.00003 -0.00000 2.64278 R42 2.04791 0.00000 -0.00000 0.00001 0.00001 2.04792 R43 2.64083 -0.00000 -0.00001 -0.00000 -0.00001 2.64081 R44 2.70926 0.00000 0.00002 0.00000 0.00002 2.70928 R45 2.61594 -0.00001 0.00006 -0.00005 0.00001 2.61594 R46 2.04816 0.00001 -0.00001 0.00002 0.00001 2.04817 R47 2.04567 -0.00000 0.00002 -0.00002 0.00000 2.04567 A1 1.55361 0.00001 -0.00000 -0.00001 -0.00001 1.55360 A2 1.86981 -0.00001 0.00010 -0.00007 0.00003 1.86984 A3 1.79671 0.00002 -0.00010 0.00012 0.00002 1.79674 A4 1.79618 -0.00001 -0.00008 0.00007 -0.00001 1.79617 A5 1.90789 -0.00001 0.00010 -0.00010 -0.00000 1.90789 A6 2.09493 0.00000 0.00000 0.00000 0.00000 2.09493 A7 2.28025 0.00001 -0.00011 0.00010 -0.00001 2.28024 A8 1.95487 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A9 1.99789 0.00000 0.00008 -0.00008 -0.00000 1.99789 A10 2.15935 0.00000 -0.00009 0.00009 -0.00000 2.15935 A11 2.12594 -0.00001 0.00000 -0.00000 0.00000 2.12594 A12 1.92607 -0.00001 -0.00000 -0.00001 -0.00001 1.92606 A13 2.21202 -0.00000 -0.00008 0.00003 -0.00005 2.21196 A14 2.14510 0.00001 0.00008 -0.00002 0.00007 2.14516 A15 1.93102 0.00000 -0.00002 0.00004 0.00002 1.93104 A16 1.88967 -0.00000 -0.00003 0.00003 -0.00000 1.88966 A17 1.90189 0.00000 -0.00003 0.00001 -0.00003 1.90186 A18 1.96152 0.00000 0.00000 0.00001 0.00001 1.96153 A19 1.87393 -0.00000 0.00012 -0.00012 0.00000 1.87393 A20 1.90504 0.00000 -0.00004 0.00003 -0.00001 1.90503 A21 1.97107 -0.00000 0.00007 -0.00004 0.00003 1.97110 A22 2.00503 -0.00000 -0.00006 0.00006 -0.00000 2.00502 A23 2.00661 -0.00000 -0.00001 -0.00003 -0.00004 2.00657 A24 2.12703 0.00001 0.00003 0.00002 0.00005 2.12708 A25 2.10837 0.00000 -0.00001 -0.00001 -0.00002 2.10835 A26 2.03167 -0.00001 -0.00007 -0.00000 -0.00008 2.03160 A27 2.15113 0.00002 -0.00004 0.00008 0.00003 2.15117 A28 1.94693 -0.00000 -0.00001 0.00003 0.00003 1.94695 A29 2.08078 -0.00000 0.00011 -0.00007 0.00005 2.08082 A30 2.10309 0.00000 0.00003 -0.00005 -0.00003 2.10306 A31 2.10037 -0.00001 -0.00003 -0.00002 -0.00005 2.10032 A32 2.08289 0.00000 0.00004 0.00000 0.00004 2.08293 A33 2.09984 0.00000 -0.00001 0.00002 0.00001 2.09985 A34 2.10744 0.00001 -0.00012 0.00009 -0.00003 2.10741 A35 2.07254 -0.00002 0.00001 -0.00007 -0.00005 2.07249 A36 2.08686 0.00001 0.00011 -0.00002 0.00009 2.08695 A37 2.03467 0.00000 0.00002 0.00003 0.00005 2.03472 A38 2.06166 -0.00001 0.00008 -0.00009 -0.00001 2.06165 A39 2.17197 0.00001 -0.00010 0.00007 -0.00003 2.17193 A40 2.12822 -0.00000 -0.00006 -0.00001 -0.00006 2.12815 A41 2.05345 0.00001 0.00003 -0.00002 0.00001 2.05347 A42 2.11361 -0.00002 -0.00005 -0.00000 -0.00005 2.11356 A43 2.10862 0.00000 0.00003 0.00002 0.00005 2.10866 A44 2.18936 -0.00002 0.00002 -0.00004 -0.00002 2.18934 A45 2.02622 0.00001 -0.00007 0.00006 -0.00001 2.02622 A46 2.14627 -0.00001 0.00006 0.00000 0.00006 2.14633 A47 1.92976 0.00001 -0.00010 0.00007 -0.00003 1.92974 A48 1.94092 0.00000 0.00000 -0.00004 -0.00003 1.94089 A49 1.98896 0.00000 0.00001 0.00001 0.00002 1.98898 A50 2.19486 -0.00001 0.00003 -0.00002 0.00001 2.19487 A51 2.09908 0.00001 -0.00003 0.00001 -0.00002 2.09905 A52 1.93387 -0.00001 0.00001 -0.00002 -0.00001 1.93387 A53 2.10015 0.00001 -0.00012 0.00010 -0.00002 2.10013 A54 2.24915 0.00000 0.00010 -0.00008 0.00002 2.24917 A55 1.99341 0.00001 -0.00002 0.00001 -0.00000 1.99341 A56 2.07772 0.00000 0.00000 -0.00001 -0.00001 2.07771 A57 2.21205 -0.00001 0.00001 -0.00000 0.00001 2.21206 A58 2.12020 -0.00000 0.00001 0.00000 0.00001 2.12020 A59 2.08868 0.00000 0.00001 -0.00001 -0.00000 2.08867 A60 2.07431 0.00000 -0.00002 0.00001 -0.00001 2.07431 A61 2.10875 -0.00000 0.00001 -0.00000 0.00000 2.10875 A62 2.10159 -0.00000 -0.00000 -0.00002 -0.00002 2.10157 A63 2.07285 0.00000 -0.00001 0.00002 0.00001 2.07286 A64 2.09029 0.00000 0.00001 0.00000 0.00001 2.09031 A65 2.09872 0.00000 -0.00001 0.00003 0.00001 2.09874 A66 2.09417 -0.00000 0.00000 -0.00003 -0.00003 2.09414 A67 2.09401 -0.00000 -0.00002 -0.00001 -0.00003 2.09398 A68 2.09392 0.00000 0.00003 -0.00001 0.00002 2.09394 A69 2.09526 0.00000 -0.00001 0.00002 0.00001 2.09527 A70 2.09015 0.00001 -0.00001 0.00003 0.00003 2.09018 A71 2.09373 -0.00000 0.00001 -0.00004 -0.00002 2.09371 A72 2.09930 -0.00000 -0.00001 0.00000 -0.00000 2.09930 A73 2.10886 -0.00001 0.00002 -0.00003 -0.00001 2.10885 A74 2.07651 -0.00000 0.00003 -0.00003 -0.00001 2.07650 A75 2.09782 0.00001 -0.00005 0.00007 0.00002 2.09783 A76 3.14164 -0.00001 -0.00002 -0.00008 -0.00010 3.14154 A77 3.14175 0.00000 0.00001 0.00005 0.00006 3.14181 D1 0.00912 0.00000 0.00004 0.00003 0.00007 0.00920 D2 3.12502 0.00000 0.00007 0.00001 0.00008 3.12511 D3 -0.00785 -0.00000 -0.00004 -0.00002 -0.00006 -0.00791 D4 3.13909 0.00000 0.00008 -0.00002 0.00006 3.13914 D5 -0.81358 -0.00000 0.00044 -0.00016 0.00028 -0.81330 D6 1.73306 0.00001 0.00050 -0.00009 0.00041 1.73347 D7 2.95403 0.00000 0.00037 -0.00004 0.00033 2.95436 D8 -0.00801 -0.00001 -0.00003 -0.00017 -0.00020 -0.00821 D9 3.13400 -0.00000 -0.00001 -0.00002 -0.00004 3.13396 D10 0.00745 0.00001 0.00010 0.00019 0.00029 0.00775 D11 -3.13182 0.00000 -0.00003 0.00003 -0.00001 -3.13182 D12 -0.00018 0.00000 0.00010 0.00005 0.00015 -0.00003 D13 3.12690 -0.00000 -0.00052 0.00020 -0.00032 3.12658 D14 0.00518 0.00001 -0.00004 0.00007 0.00003 0.00521 D15 -3.13682 -0.00000 -0.00006 -0.00007 -0.00013 -3.13695 D16 -0.00484 -0.00001 -0.00013 -0.00016 -0.00029 -0.00514 D17 3.13453 0.00000 -0.00001 -0.00000 -0.00001 3.13452 D18 -3.12987 -0.00001 0.00058 -0.00033 0.00025 -3.12963 D19 0.00950 0.00001 0.00070 -0.00017 0.00053 0.01003 D20 -0.87100 0.00000 0.00004 -0.00010 -0.00006 -0.87106 D21 -3.02767 0.00000 0.00007 -0.00016 -0.00009 -3.02775 D22 1.18544 0.00000 0.00016 -0.00022 -0.00006 1.18538 D23 2.25254 -0.00000 -0.00073 0.00008 -0.00065 2.25189 D24 0.09587 -0.00000 -0.00070 0.00002 -0.00068 0.09520 D25 -1.97421 -0.00000 -0.00061 -0.00004 -0.00065 -1.97486 D26 -0.00771 -0.00000 -0.00003 -0.00003 -0.00006 -0.00777 D27 -3.12516 -0.00000 -0.00006 -0.00001 -0.00007 -3.12523 D28 0.00145 0.00000 -0.00000 0.00001 0.00001 0.00146 D29 -3.14025 -0.00000 -0.00000 -0.00001 -0.00001 -3.14026 D30 1.15018 0.00000 -0.00014 0.00004 -0.00010 1.15008 D31 -1.34952 -0.00000 -0.00017 -0.00004 -0.00022 -1.34974 D32 -2.65809 -0.00000 -0.00007 -0.00009 -0.00016 -2.65824 D33 -3.01835 0.00001 -0.00019 0.00011 -0.00008 -3.01843 D34 0.76513 -0.00000 -0.00023 0.00003 -0.00020 0.76493 D35 -0.54343 -0.00000 -0.00012 -0.00002 -0.00014 -0.54357 D36 -0.92329 0.00000 -0.00016 0.00008 -0.00008 -0.92337 D37 2.86019 -0.00000 -0.00020 -0.00000 -0.00020 2.85999 D38 1.55162 -0.00000 -0.00009 -0.00005 -0.00014 1.55149 D39 -0.03813 -0.00000 -0.00019 0.00004 -0.00016 -0.03829 D40 -2.56333 -0.00001 0.00003 -0.00016 -0.00013 -2.56346 D41 2.45018 0.00000 -0.00011 0.00009 -0.00003 2.45016 D42 -0.07501 -0.00000 0.00011 -0.00011 0.00000 -0.07501 D43 0.10030 0.00000 0.00023 -0.00010 0.00014 0.10044 D44 2.67390 -0.00000 0.00014 -0.00014 0.00000 2.67390 D45 -2.36203 0.00001 0.00013 0.00004 0.00017 -2.36185 D46 0.21157 0.00000 0.00004 -0.00000 0.00004 0.21160 D47 -2.85226 -0.00001 0.00026 -0.00014 0.00012 -2.85214 D48 0.30373 -0.00001 0.00013 -0.00002 0.00011 0.30384 D49 -0.25727 0.00000 0.00005 0.00005 0.00010 -0.25717 D50 2.89872 0.00000 -0.00008 0.00017 0.00009 2.89881 D51 2.32216 0.00000 0.00028 -0.00011 0.00017 2.32233 D52 -0.80503 0.00000 0.00015 0.00001 0.00016 -0.80488 D53 0.02999 0.00000 -0.00031 0.00014 -0.00017 0.02983 D54 3.04163 0.00000 -0.00021 0.00013 -0.00008 3.04155 D55 -2.52119 -0.00000 -0.00007 -0.00004 -0.00011 -2.52130 D56 0.49044 -0.00000 0.00002 -0.00004 -0.00002 0.49042 D57 1.19070 0.00000 -0.00033 0.00013 -0.00020 1.19050 D58 -2.08085 0.00000 -0.00024 0.00013 -0.00011 -2.08096 D59 -0.21508 0.00000 -0.00023 0.00010 -0.00013 -0.21521 D60 -2.56682 -0.00000 -0.00018 0.00006 -0.00011 -2.56693 D61 2.31347 -0.00000 0.00001 -0.00005 -0.00004 2.31343 D62 -0.03826 -0.00000 0.00006 -0.00009 -0.00002 -0.03829 D63 3.13313 -0.00000 -0.00001 0.00001 -0.00000 3.13313 D64 -0.20416 -0.00000 0.00002 -0.00000 0.00002 -0.20414 D65 -0.02300 -0.00000 0.00012 -0.00011 0.00001 -0.02299 D66 2.92290 -0.00000 0.00016 -0.00013 0.00003 2.92293 D67 -2.84887 -0.00000 -0.00016 -0.00003 -0.00020 -2.84906 D68 0.46896 -0.00000 -0.00013 -0.00011 -0.00024 0.46872 D69 0.48450 -0.00001 -0.00018 -0.00004 -0.00022 0.48429 D70 -2.48085 -0.00001 -0.00015 -0.00012 -0.00027 -2.48111 D71 -0.25753 0.00001 0.00029 0.00003 0.00032 -0.25721 D72 2.69545 0.00001 0.00027 0.00010 0.00037 2.69582 D73 2.76758 -0.00000 -0.00009 -0.00000 -0.00009 2.76748 D74 -0.23955 -0.00001 -0.00019 0.00001 -0.00019 -0.23974 D75 -0.08952 -0.00000 -0.00017 -0.00015 -0.00032 -0.08984 D76 3.02488 -0.00000 -0.00014 -0.00017 -0.00031 3.02458 D77 1.24940 -0.00000 0.00002 -0.00020 -0.00018 1.24922 D78 -1.91938 -0.00001 0.00006 -0.00022 -0.00017 -1.91955 D79 -2.68636 -0.00000 -0.00007 -0.00013 -0.00020 -2.68656 D80 0.42804 -0.00000 -0.00003 -0.00015 -0.00018 0.42786 D81 0.00544 0.00000 0.00003 0.00001 0.00005 0.00549 D82 -3.13604 0.00000 0.00003 0.00004 0.00007 -3.13597 D83 3.14111 -0.00000 -0.00010 0.00001 -0.00009 3.14102 D84 -0.00037 -0.00000 -0.00010 0.00003 -0.00007 -0.00043 D85 -3.13297 -0.00001 -0.00045 -0.00026 -0.00071 -3.13369 D86 0.00865 -0.00001 -0.00044 -0.00027 -0.00071 0.00794 D87 0.00850 -0.00001 -0.00046 -0.00028 -0.00074 0.00776 D88 -3.13306 -0.00001 -0.00044 -0.00030 -0.00074 -3.13380 D89 -3.14092 -0.00000 -0.00001 -0.00004 -0.00005 -3.14097 D90 0.00142 -0.00000 -0.00003 -0.00006 -0.00009 0.00132 D91 0.00064 -0.00000 -0.00002 -0.00003 -0.00005 0.00059 D92 -3.14021 -0.00000 -0.00005 -0.00005 -0.00009 -3.14030 D93 3.14128 0.00000 -0.00000 0.00004 0.00004 3.14132 D94 -0.00034 0.00000 0.00001 0.00003 0.00004 -0.00030 D95 -0.00028 0.00000 0.00001 0.00003 0.00004 -0.00024 D96 3.14129 0.00000 0.00002 0.00002 0.00004 3.14133 D97 -0.00050 0.00000 0.00002 0.00001 0.00003 -0.00048 D98 3.14151 -0.00000 0.00001 -0.00001 0.00000 3.14151 D99 3.14036 0.00000 0.00004 0.00003 0.00007 3.14043 D100 -0.00081 0.00000 0.00003 0.00001 0.00004 -0.00077 D101 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 D102 -3.14128 -0.00000 -0.00001 0.00001 -0.00000 -3.14128 D103 3.14117 0.00000 0.00001 0.00003 0.00004 3.14121 D104 -0.00010 0.00000 -0.00000 0.00003 0.00002 -0.00008 D105 0.00036 -0.00000 -0.00001 -0.00001 -0.00002 0.00034 D106 -3.14146 -0.00000 -0.00000 -0.00002 -0.00002 -3.14147 D107 -3.14155 -0.00000 0.00000 -0.00001 -0.00001 -3.14156 D108 -0.00018 -0.00000 0.00001 -0.00002 -0.00001 -0.00019 D109 -0.00022 -0.00000 0.00000 -0.00001 -0.00000 -0.00022 D110 3.14140 -0.00000 -0.00001 0.00000 -0.00000 3.14140 D111 -3.14158 -0.00000 -0.00000 -0.00000 -0.00001 -3.14159 D112 0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00003 Item Value Threshold Converged? Maximum Force 0.000050 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.003323 0.000006 NO RMS Displacement 0.000619 0.000004 NO Predicted change in Energy=-5.315150D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732954 5.275393 7.319076 2 9 0 -1.123177 7.883660 3.773352 3 9 0 3.837628 9.717755 3.963229 4 8 0 3.137424 5.676890 4.876644 5 1 0 3.373786 5.429560 3.956680 6 7 0 5.317373 7.406319 0.968917 7 7 0 4.492612 6.001593 2.517616 8 7 0 4.996354 7.111519 3.109405 9 7 0 2.017786 7.546516 8.472051 10 7 0 -0.451984 9.375462 15.435723 11 6 0 4.705536 6.228552 1.235812 12 6 0 5.478210 7.935000 2.169158 13 6 0 4.934276 7.257369 4.554401 14 6 0 3.530538 6.986123 5.059136 15 6 0 2.382181 8.045000 4.921673 16 6 0 1.045255 7.522637 4.567639 17 6 0 0.092541 8.351545 4.106973 18 6 0 0.286937 9.781770 4.195831 19 6 0 1.562962 10.219362 4.184630 20 6 0 2.592626 9.396390 4.386130 21 6 0 3.040971 7.613745 6.291848 22 6 0 2.291232 6.926822 7.363508 23 6 0 1.089764 5.481548 8.895437 24 6 0 1.333545 6.742895 9.357436 25 6 0 0.942583 7.293010 10.668515 26 6 0 0.254715 6.519142 11.609996 27 6 0 -0.106113 7.049295 12.835690 28 6 0 0.219212 8.374524 13.141836 29 6 0 0.906425 9.157771 12.210626 30 6 0 1.262093 8.616853 10.987029 31 6 0 -0.152238 8.928396 14.410975 32 1 0 4.409413 5.520459 0.475159 33 1 0 5.926384 8.890120 2.399479 34 1 0 0.836978 6.469277 4.695586 35 1 0 -0.574983 10.403055 4.433039 36 1 0 3.649261 8.417860 6.691966 37 1 0 0.578975 4.667135 9.386585 38 1 0 -0.004563 5.490183 11.390164 39 1 0 -0.638720 6.441649 13.557860 40 1 0 1.158525 10.184768 12.448195 41 1 0 1.794384 9.217235 10.260348 42 1 0 5.280487 8.253273 4.810974 43 1 0 5.594852 6.518568 5.014673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247162 0.000000 3 F 5.951970 5.292405 0.000000 4 O 2.845912 4.923394 4.201571 0.000000 5 H 3.744570 5.126295 4.313214 0.981516 0.000000 6 N 7.596935 7.040837 4.061807 4.797231 4.075762 7 N 5.585436 6.054431 4.040874 2.739886 1.910470 8 N 5.634045 6.203684 2.977268 2.938862 2.485878 9 N 2.562904 5.661898 5.324996 4.204289 5.168058 10 N 9.352244 11.776539 12.253002 11.749785 12.726943 11 C 6.837459 6.569047 4.512937 4.002369 3.132900 12 C 6.900878 6.793702 3.014699 4.231881 3.728414 13 C 4.671200 6.139627 2.757829 2.414628 2.476547 14 C 3.356372 4.910792 2.959245 1.379105 1.913862 15 C 3.720183 3.692182 2.415585 2.486033 2.958888 16 C 3.618486 2.337376 3.602944 2.807034 3.190032 17 C 4.740388 1.344689 3.989094 4.125226 4.396267 18 C 5.670367 2.402026 3.558878 5.043692 5.341121 19 C 5.856320 3.583294 2.339816 4.857146 5.125744 20 C 5.130675 4.058453 1.353570 3.791054 4.065758 21 C 2.869494 4.873993 3.237899 2.400732 3.214723 22 C 1.743807 5.046083 4.662890 2.909101 3.875590 23 C 1.714966 6.074785 7.058533 4.514618 5.441579 24 C 2.543226 6.206354 6.649639 4.946499 5.920777 25 C 3.989261 7.222154 7.695553 6.401167 7.377800 26 C 4.705751 8.073010 9.030030 7.372749 8.336009 27 C 6.079631 9.157322 10.069475 8.703473 9.673162 28 C 6.767610 9.476890 9.957109 9.170965 10.148460 29 C 6.299465 8.770988 8.770695 8.419096 9.386962 30 C 4.984069 7.633101 7.561689 7.035415 8.002743 31 C 8.197158 10.732811 11.211490 10.597058 11.574411 32 H 7.352734 6.860929 5.487337 4.584266 3.633424 33 H 7.406318 7.252365 2.737370 4.923362 4.573413 34 H 3.018416 2.587123 4.482505 2.439818 2.839435 35 H 6.320499 2.661401 4.490156 6.026225 6.368309 36 H 3.733711 5.619595 3.028402 3.327204 4.060495 37 H 2.444635 6.689674 8.095701 5.282503 6.154359 38 H 4.431574 8.062001 9.369854 7.234147 8.165390 39 H 6.775501 9.902055 11.082757 9.497770 10.455008 40 H 7.123187 9.260355 8.910126 9.031357 9.981244 41 H 4.918634 7.236830 6.639207 6.581950 7.521783 42 H 5.267193 6.497706 2.223785 3.351832 3.512646 43 H 4.665835 6.966798 3.798443 2.601236 2.690432 6 7 8 9 10 6 N 0.000000 7 N 2.247655 0.000000 8 N 2.184411 1.354957 0.000000 9 N 8.197801 6.630750 6.149720 0.000000 10 N 15.698772 14.237609 13.665574 7.611671 0.000000 11 C 1.353778 1.319040 2.091544 7.830975 15.431802 12 C 1.321344 2.197929 1.339542 7.200827 14.602872 13 C 3.608967 2.433215 1.453664 4.892596 12.324823 14 C 4.483217 2.890365 2.442497 3.774977 11.368508 15 C 4.964629 3.795908 3.315056 3.603672 10.970318 16 C 5.587067 4.289573 4.231625 4.023782 11.126092 17 C 6.167635 5.235357 5.155598 4.838238 11.387953 18 C 6.431254 5.898631 5.521700 5.126232 11.271480 19 C 5.687672 5.399200 4.754259 5.072766 11.461207 20 C 4.802288 4.315778 3.553670 4.521861 11.461396 21 C 5.792980 4.353289 3.768779 2.409297 9.945593 22 C 7.090715 5.402295 5.044719 1.299100 8.870272 23 C 9.187336 7.247511 7.169129 2.303166 7.766266 24 C 9.310116 7.570493 7.251892 1.377643 6.860327 25 C 10.641138 8.983742 8.579402 2.458614 5.385879 26 C 11.817366 10.044849 9.751620 3.743076 4.826403 27 C 13.052277 11.344981 10.983608 4.878475 3.505831 28 C 13.232861 11.694733 11.183288 5.072214 2.591196 29 C 12.202461 10.806323 10.185621 4.219977 3.506268 30 C 10.875351 9.434341 8.846903 2.835808 4.827465 31 C 14.591856 13.099343 12.551275 6.472203 1.157508 32 H 2.150502 2.100010 3.132926 8.589242 16.196071 33 H 2.149201 3.226957 2.128937 7.345648 14.521115 34 H 5.902545 4.280880 4.497649 4.100785 11.200798 35 H 7.463272 6.980131 6.604999 5.585328 11.051250 36 H 6.046412 4.896405 4.044246 2.567032 9.705179 37 H 10.040551 8.017485 8.055510 3.346250 7.734552 38 H 11.857358 9.960332 9.808611 4.102899 5.626911 39 H 13.960197 12.182414 11.890037 5.843219 3.488337 40 H 12.521566 11.279694 10.553994 4.848549 3.489131 41 H 10.100571 8.807422 8.113115 2.457481 5.644086 42 H 3.934475 3.309124 2.068736 4.954614 12.124595 43 H 4.151294 2.778038 2.083227 5.079916 12.382421 11 12 13 14 15 11 C 0.000000 12 C 2.092875 0.000000 13 C 3.481927 2.538589 0.000000 14 C 4.070913 3.611893 1.516183 0.000000 15 C 4.720490 4.144132 2.696004 1.568069 0.000000 16 C 5.115992 5.057059 3.898080 2.589604 1.478369 17 C 5.833557 5.738821 4.983955 3.819793 2.449523 18 C 6.396178 5.870884 5.300843 4.368282 2.816606 19 C 5.873488 4.960807 4.502876 3.884579 2.437664 20 C 4.942073 3.921380 3.176012 2.672453 1.468792 21 C 5.500276 4.799991 2.594287 1.467367 1.580305 22 C 6.623073 6.176935 3.871179 2.617160 2.687220 23 C 8.503039 8.397662 6.064520 4.789398 4.902288 24 C 8.808839 8.382763 6.024873 4.833355 4.740370 25 C 10.211207 9.655213 7.301867 6.185210 5.971945 26 C 11.292384 10.882048 8.498511 7.339132 7.182480 27 C 12.585020 12.072449 9.696832 8.585104 8.355519 28 C 12.902933 12.175792 9.860218 8.844353 8.506356 29 C 11.977482 11.100786 8.857363 7.921227 7.519638 30 C 10.613553 9.797725 7.530726 6.553247 6.194365 31 C 14.299372 13.511139 11.216818 10.236804 9.861568 32 H 1.080592 3.137192 4.464589 4.892181 5.500406 33 H 3.150958 1.079890 2.879904 4.054511 4.431373 34 H 5.195548 5.483814 4.174789 2.766688 2.218483 35 H 7.452021 6.917919 6.345235 5.377986 3.813661 36 H 5.973140 4.902449 2.750852 2.174880 2.208723 37 H 9.268313 9.315187 7.001997 5.728546 5.881918 38 H 11.217890 11.002948 8.616421 7.403829 7.352891 39 H 13.432771 13.013434 10.620073 9.481955 9.288719 40 H 12.407677 11.374522 9.227023 8.393806 7.919879 41 H 9.942297 8.982319 6.801310 5.919856 5.497371 42 H 4.148716 2.668255 1.085134 2.174758 2.907887 43 H 3.892914 3.180699 1.092721 2.117068 3.558075 16 17 18 19 20 16 C 0.000000 17 C 1.344234 0.000000 18 C 2.411839 1.446108 0.000000 19 C 2.772551 2.378426 1.349019 0.000000 20 C 2.436853 2.723978 2.345407 1.333451 0.000000 21 C 2.638955 3.743163 4.083911 3.662530 2.647754 22 C 3.118387 4.179605 4.711911 4.634271 3.879999 23 C 4.785171 5.671043 6.420494 6.697948 6.157795 24 C 4.861406 5.629850 6.080487 6.236697 5.774098 25 C 6.106059 6.700515 6.965589 7.140670 6.827533 26 C 7.157286 7.725241 8.100347 8.398762 8.119644 27 C 8.361242 8.827560 9.070174 9.363545 9.175353 28 C 8.655918 9.035780 9.056264 9.243410 9.129058 29 C 7.817172 8.184228 8.062882 8.122477 8.007681 30 C 6.515589 6.983797 6.959047 6.995084 6.778633 31 C 10.015059 10.323039 10.260131 10.449241 10.404365 32 H 5.663450 6.311934 6.999785 6.628888 5.798211 33 H 5.513288 6.102404 5.985423 4.898276 3.913699 34 H 1.081349 2.107981 3.394836 3.853734 3.427251 35 H 3.307582 2.181880 1.088654 2.160153 3.324052 36 H 3.477792 4.397369 4.404108 3.726231 2.718618 37 H 5.620814 6.456454 7.293059 7.671753 7.171137 38 H 7.195820 7.825707 8.382190 8.760251 8.429729 39 H 9.210233 9.669628 9.983027 10.342919 10.163303 40 H 8.318831 8.606569 8.308044 8.273529 8.226487 41 H 5.986634 6.442803 6.274509 6.162156 5.930913 42 H 4.304675 5.236417 5.258350 4.251800 2.951577 43 H 4.680473 5.870193 6.284343 5.535431 4.205983 21 22 23 24 25 21 C 0.000000 22 C 1.477304 0.000000 23 C 3.890006 2.424695 0.000000 24 C 3.615455 2.219627 1.365235 0.000000 25 C 4.864290 3.588317 2.539067 1.474587 0.000000 26 C 6.102792 4.727183 3.023696 2.507581 1.399436 27 C 7.283173 5.975536 4.406080 3.776869 2.419877 28 C 7.447378 6.306994 5.211436 4.269149 2.794683 29 C 6.478598 5.512655 4.953655 3.762280 2.420071 30 C 5.120094 4.128588 3.772876 2.484431 1.398606 31 C 8.822988 7.722929 6.621517 5.702826 4.228372 32 H 6.331536 7.342609 9.051114 9.478933 10.911707 33 H 5.010517 6.458363 8.786850 8.609176 9.786010 34 H 2.952193 3.072785 4.321835 4.696200 6.030387 35 H 4.930573 5.374666 6.848767 6.425647 7.131378 36 H 1.084764 2.125654 4.475292 3.908040 4.940074 37 H 4.931666 3.482937 1.079537 2.208847 2.944618 38 H 6.306950 4.852686 2.724204 2.737115 2.160567 39 H 8.228540 6.869498 5.064350 4.650176 3.402007 40 H 6.932126 6.144207 5.894667 4.629246 3.402375 41 H 4.458043 3.726195 4.039161 2.673945 2.143550 42 H 2.759966 4.148559 6.475141 6.207246 7.351890 43 H 3.058251 4.074016 6.035856 6.088403 7.362696 26 27 28 29 30 26 C 0.000000 27 C 1.383323 0.000000 28 C 2.406290 1.398497 0.000000 29 C 2.783494 2.421076 1.397458 0.000000 30 C 2.409001 2.783302 2.406141 1.384297 0.000000 31 C 3.716934 2.452483 1.433689 2.452533 3.717633 32 H 11.926587 13.248020 13.643613 12.775842 11.401434 33 H 11.073526 12.194021 12.175216 11.024075 9.776314 34 H 6.939062 8.215055 8.680480 7.981769 6.661461 35 H 8.202554 9.059364 8.977128 8.014746 7.037056 36 H 6.270174 7.329471 7.305336 6.206949 4.917900 37 H 2.911809 4.247394 5.289241 5.314907 4.316057 38 H 1.083656 2.128541 3.381990 3.867074 3.397499 39 H 2.144389 1.083713 2.155256 3.402915 3.867011 40 H 3.867333 3.403036 2.154166 1.083844 2.145714 41 H 3.387009 3.865777 3.390325 2.143733 1.082524 42 H 8.630891 9.739665 9.748562 8.643227 7.377217 43 H 8.486186 9.692831 9.919317 8.984902 7.671026 31 32 33 34 35 31 C 0.000000 32 H 15.054224 0.000000 33 H 13.462063 4.166393 0.000000 34 H 10.070482 5.610218 6.085609 0.000000 35 H 10.095174 8.021768 6.977974 4.187741 0.000000 36 H 8.619463 6.900830 4.881984 3.961243 5.185364 37 H 6.628538 9.737244 9.759510 5.031874 7.666161 38 H 4.579129 11.773760 11.294606 6.817931 8.535999 39 H 2.673646 14.053089 13.175928 8.984339 9.947822 40 H 2.673776 13.254345 11.197557 8.602977 8.203380 41 H 4.593525 10.782136 8.886714 6.279687 6.401375 42 H 11.051258 5.198686 2.576445 4.789647 6.249074 43 H 11.275052 4.796736 3.545901 4.768817 7.313987 36 37 38 39 40 36 H 0.000000 37 H 5.545770 0.000000 38 H 6.632856 2.243268 0.000000 39 H 8.332628 4.693742 2.450786 0.000000 40 H 6.516127 6.336688 4.950893 4.297952 0.000000 41 H 4.100356 4.789999 4.289943 4.949491 2.475301 42 H 2.495218 7.476684 8.879873 10.715736 8.890916 43 H 3.194674 6.906551 8.547391 10.575887 9.401025 41 42 43 41 H 0.000000 42 H 6.540474 0.000000 43 H 7.017369 1.774689 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): 0.3202828 0.0637778 0.0616353 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 2859.4520393240 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000185 -0.000146 0.000091 Rot= 1.000000 0.000002 -0.000005 -0.000011 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35811075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 246. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 2322 1820. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 246. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2327 1817. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942971 A.U. after 7 cycles NFock= 7 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 -0.000002604 0.000015488 -0.000002642 2 9 0.000024329 0.000020500 0.000003501 3 9 0.000023393 0.000003603 -0.000011483 4 8 -0.000004787 0.000014730 0.000022195 5 1 0.000006147 0.000000258 -0.000013371 6 7 -0.000009276 0.000001159 0.000046206 7 7 -0.000000012 -0.000020613 -0.000000249 8 7 -0.000010242 0.000003921 0.000027690 9 7 0.000003129 0.000001514 -0.000009096 10 7 -0.000010395 0.000015070 0.000034621 11 6 0.000008758 0.000016628 -0.000016956 12 6 0.000017635 0.000006960 -0.000059563 13 6 0.000020273 0.000002755 -0.000005536 14 6 -0.000026564 -0.000023401 0.000007581 15 6 0.000014889 0.000010603 -0.000029122 16 6 0.000005584 -0.000011971 0.000001961 17 6 -0.000035905 -0.000014805 -0.000000226 18 6 0.000008724 0.000006820 -0.000002766 19 6 0.000006116 0.000007782 0.000008750 20 6 -0.000029423 -0.000020150 0.000016443 21 6 0.000007564 0.000009003 0.000000970 22 6 0.000006239 0.000003900 -0.000001849 23 6 -0.000004160 -0.000017921 0.000008815 24 6 -0.000005327 -0.000004696 -0.000002838 25 6 -0.000004361 -0.000015140 -0.000000796 26 6 -0.000010056 -0.000001628 0.000012424 27 6 0.000000561 -0.000016220 -0.000014321 28 6 0.000002377 0.000011941 0.000000996 29 6 0.000003004 -0.000012155 -0.000015442 30 6 0.000007796 0.000030696 0.000015155 31 6 0.000008709 -0.000018971 -0.000036152 32 1 -0.000001570 -0.000002002 0.000005490 33 1 0.000001763 -0.000002328 0.000002825 34 1 0.000002169 0.000004004 0.000000663 35 1 -0.000005488 -0.000003219 -0.000004206 36 1 -0.000002984 -0.000005679 0.000004825 37 1 -0.000000754 0.000003834 0.000005556 38 1 -0.000002938 0.000001795 -0.000002547 39 1 -0.000002500 -0.000000538 0.000000300 40 1 0.000000811 0.000003090 0.000001093 41 1 -0.000002319 -0.000004137 0.000001530 42 1 0.000000940 -0.000001924 -0.000000911 43 1 -0.000009245 0.000001444 0.000000482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059563 RMS 0.000013829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039281 RMS 0.000006747 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= -4.87D-08 DEPred=-5.32D-08 R= 9.16D-01 Trust test= 9.16D-01 RLast= 2.47D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00157 0.00381 0.00793 0.01074 0.01163 Eigenvalues --- 0.01448 0.01477 0.01568 0.01695 0.01803 Eigenvalues --- 0.01812 0.01847 0.01943 0.02061 0.02110 Eigenvalues --- 0.02118 0.02124 0.02171 0.02177 0.02207 Eigenvalues --- 0.02209 0.02230 0.02235 0.02239 0.02331 Eigenvalues --- 0.02388 0.02419 0.02494 0.02511 0.02536 Eigenvalues --- 0.02607 0.02921 0.03229 0.03415 0.03914 Eigenvalues --- 0.04744 0.05462 0.05564 0.05844 0.06524 Eigenvalues --- 0.08557 0.08960 0.09260 0.11035 0.12543 Eigenvalues --- 0.13088 0.15738 0.15855 0.15941 0.15994 Eigenvalues --- 0.16000 0.16000 0.16007 0.16082 0.16210 Eigenvalues --- 0.16737 0.17764 0.17889 0.20390 0.21097 Eigenvalues --- 0.22021 0.22765 0.22917 0.23180 0.23381 Eigenvalues --- 0.23865 0.24154 0.24353 0.24642 0.24900 Eigenvalues --- 0.24995 0.25023 0.25690 0.25957 0.27414 Eigenvalues --- 0.29591 0.30297 0.31083 0.31254 0.32535 Eigenvalues --- 0.33194 0.33288 0.34524 0.34943 0.34999 Eigenvalues --- 0.35239 0.35281 0.35387 0.35448 0.35473 Eigenvalues --- 0.35487 0.35541 0.35685 0.35789 0.35822 Eigenvalues --- 0.35959 0.36066 0.36245 0.40371 0.42160 Eigenvalues --- 0.42749 0.43736 0.44104 0.46009 0.46528 Eigenvalues --- 0.47019 0.47731 0.48084 0.49082 0.49775 Eigenvalues --- 0.50223 0.51306 0.52253 0.53107 0.53764 Eigenvalues --- 0.55500 0.55816 0.56409 0.58806 0.60524 Eigenvalues --- 0.64287 0.65154 1.50180 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-5.59646132D-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. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.78785 -0.58732 -0.28404 -0.01674 0.10974 RFO-DIIS coefs: -0.00949 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00071260 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 -0.00005 0.00002 -0.00003 3.29529 R2 3.24082 0.00000 0.00003 -0.00001 0.00002 3.24084 R3 2.54109 -0.00003 0.00001 -0.00003 -0.00003 2.54107 R4 2.55788 0.00002 -0.00002 0.00004 0.00002 2.55790 R5 1.85480 0.00001 0.00008 -0.00003 0.00004 1.85484 R6 2.60613 -0.00002 -0.00007 0.00002 -0.00006 2.60607 R7 2.55827 -0.00001 -0.00007 0.00003 -0.00004 2.55823 R8 2.49698 -0.00004 -0.00003 -0.00003 -0.00006 2.49692 R9 2.56050 0.00001 0.00002 0.00000 0.00002 2.56052 R10 2.49262 0.00000 0.00004 -0.00002 0.00002 2.49264 R11 2.53137 0.00003 0.00004 0.00001 0.00005 2.53142 R12 2.74703 -0.00000 0.00001 -0.00003 -0.00002 2.74701 R13 2.45494 -0.00000 -0.00000 0.00000 -0.00000 2.45494 R14 2.60337 0.00001 -0.00003 0.00004 0.00000 2.60337 R15 2.18737 0.00004 -0.00009 0.00007 -0.00002 2.18735 R16 2.04202 -0.00000 0.00000 -0.00001 -0.00000 2.04202 R17 2.04070 -0.00000 -0.00000 0.00000 -0.00000 2.04070 R18 2.86517 0.00002 0.00001 0.00001 0.00002 2.86519 R19 2.05061 -0.00000 0.00000 -0.00001 -0.00000 2.05061 R20 2.06494 -0.00001 0.00001 -0.00001 -0.00000 2.06494 R21 2.96322 -0.00000 0.00014 -0.00009 0.00004 2.96326 R22 2.77292 -0.00001 0.00001 -0.00002 -0.00001 2.77291 R23 2.79371 0.00000 0.00002 0.00001 0.00003 2.79374 R24 2.77561 -0.00001 -0.00003 -0.00001 -0.00004 2.77558 R25 2.98634 0.00001 -0.00000 0.00002 0.00002 2.98636 R26 2.54023 0.00001 0.00001 0.00000 0.00001 2.54025 R27 2.04345 -0.00000 -0.00001 0.00000 -0.00001 2.04344 R28 2.73275 0.00000 -0.00005 0.00005 -0.00000 2.73275 R29 2.54928 0.00000 0.00001 -0.00002 -0.00000 2.54928 R30 2.05726 0.00000 0.00001 -0.00001 0.00000 2.05726 R31 2.51986 0.00000 0.00005 -0.00003 0.00001 2.51987 R32 2.79170 -0.00000 -0.00000 -0.00000 -0.00000 2.79170 R33 2.04991 -0.00000 0.00000 -0.00001 -0.00000 2.04990 R34 2.57992 -0.00000 0.00001 -0.00001 0.00000 2.57992 R35 2.04003 -0.00000 0.00000 -0.00000 0.00000 2.04003 R36 2.78656 -0.00000 0.00001 -0.00001 -0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64298 0.00002 0.00000 0.00002 0.00002 2.64300 R39 2.61410 -0.00002 -0.00002 -0.00000 -0.00002 2.61408 R40 2.04781 -0.00000 0.00001 -0.00001 0.00000 2.04782 R41 2.64278 0.00001 0.00000 0.00001 0.00002 2.64279 R42 2.04792 0.00000 0.00001 -0.00001 0.00001 2.04793 R43 2.64081 0.00000 -0.00001 0.00001 -0.00000 2.64081 R44 2.70928 -0.00000 0.00002 -0.00002 0.00000 2.70928 R45 2.61594 -0.00002 -0.00001 -0.00001 -0.00002 2.61592 R46 2.04817 0.00000 0.00002 -0.00001 0.00001 2.04818 R47 2.04567 -0.00000 -0.00000 -0.00001 -0.00001 2.04567 A1 1.55360 0.00001 -0.00001 0.00004 0.00003 1.55363 A2 1.86984 -0.00001 0.00001 -0.00003 -0.00002 1.86982 A3 1.79674 0.00002 0.00004 0.00000 0.00004 1.79677 A4 1.79617 -0.00001 0.00001 -0.00003 -0.00003 1.79614 A5 1.90789 -0.00001 -0.00003 0.00004 0.00000 1.90789 A6 2.09493 -0.00000 0.00003 -0.00006 -0.00003 2.09491 A7 2.28024 0.00001 -0.00000 0.00002 0.00002 2.28026 A8 1.95486 0.00000 -0.00000 0.00000 0.00000 1.95487 A9 1.99789 0.00000 -0.00001 0.00002 0.00001 1.99790 A10 2.15935 0.00001 0.00001 0.00002 0.00003 2.15938 A11 2.12594 -0.00001 0.00000 -0.00004 -0.00004 2.12590 A12 1.92606 -0.00000 0.00000 -0.00002 -0.00002 1.92603 A13 2.21196 0.00000 -0.00007 0.00006 -0.00000 2.21196 A14 2.14516 0.00000 0.00007 -0.00004 0.00003 2.14519 A15 1.93104 0.00000 0.00006 -0.00006 -0.00001 1.93103 A16 1.88966 -0.00000 -0.00002 0.00001 -0.00001 1.88966 A17 1.90186 0.00000 -0.00002 0.00002 0.00000 1.90187 A18 1.96153 0.00000 -0.00001 0.00002 0.00001 1.96154 A19 1.87393 -0.00000 -0.00001 -0.00001 -0.00002 1.87391 A20 1.90503 0.00000 -0.00000 0.00002 0.00002 1.90505 A21 1.97110 0.00001 0.00003 -0.00001 0.00003 1.97113 A22 2.00502 -0.00000 0.00001 0.00001 0.00002 2.00504 A23 2.00657 -0.00000 -0.00003 0.00001 -0.00002 2.00655 A24 2.12708 -0.00000 0.00002 -0.00002 0.00000 2.12708 A25 2.10835 -0.00000 -0.00003 -0.00001 -0.00004 2.10831 A26 2.03160 -0.00000 -0.00006 0.00006 0.00000 2.03160 A27 2.15117 0.00000 0.00007 -0.00004 0.00004 2.15121 A28 1.94695 0.00000 0.00003 -0.00002 0.00001 1.94696 A29 2.08082 -0.00000 0.00000 -0.00002 -0.00002 2.08081 A30 2.10306 0.00000 -0.00005 0.00002 -0.00003 2.10303 A31 2.10032 -0.00000 -0.00007 0.00003 -0.00005 2.10027 A32 2.08293 -0.00000 0.00004 -0.00002 0.00002 2.08295 A33 2.09985 0.00000 0.00003 -0.00000 0.00003 2.09988 A34 2.10741 0.00001 -0.00001 0.00004 0.00003 2.10744 A35 2.07249 -0.00001 -0.00008 0.00002 -0.00006 2.07242 A36 2.08695 -0.00000 0.00010 -0.00005 0.00005 2.08699 A37 2.03472 0.00000 0.00006 -0.00004 0.00002 2.03474 A38 2.06165 -0.00001 -0.00003 -0.00002 -0.00005 2.06160 A39 2.17193 0.00001 -0.00002 0.00006 0.00004 2.17197 A40 2.12815 -0.00000 -0.00007 0.00004 -0.00002 2.12813 A41 2.05347 -0.00000 0.00002 -0.00002 0.00000 2.05347 A42 2.11356 -0.00000 -0.00005 0.00002 -0.00002 2.11353 A43 2.10866 0.00001 0.00004 -0.00003 0.00001 2.10867 A44 2.18934 -0.00000 -0.00002 -0.00003 -0.00005 2.18929 A45 2.02622 0.00001 0.00002 0.00001 0.00003 2.02624 A46 2.14633 0.00000 0.00004 0.00001 0.00005 2.14638 A47 1.92974 0.00000 -0.00000 0.00005 0.00004 1.92978 A48 1.94089 -0.00000 -0.00004 0.00000 -0.00004 1.94085 A49 1.98898 -0.00001 0.00003 -0.00003 -0.00001 1.98897 A50 2.19487 -0.00000 0.00001 -0.00001 -0.00000 2.19487 A51 2.09905 0.00001 -0.00003 0.00004 0.00001 2.09906 A52 1.93387 -0.00001 -0.00001 -0.00003 -0.00004 1.93383 A53 2.10013 0.00001 0.00000 0.00004 0.00005 2.10018 A54 2.24917 -0.00000 0.00001 -0.00001 -0.00001 2.24916 A55 1.99341 0.00001 -0.00000 0.00002 0.00002 1.99343 A56 2.07771 0.00000 -0.00001 0.00001 0.00000 2.07771 A57 2.21206 -0.00001 0.00001 -0.00003 -0.00002 2.21204 A58 2.12020 -0.00001 0.00001 -0.00002 -0.00001 2.12020 A59 2.08867 0.00000 -0.00000 0.00000 -0.00000 2.08867 A60 2.07431 0.00000 -0.00000 0.00001 0.00001 2.07432 A61 2.10875 -0.00000 0.00000 -0.00001 -0.00000 2.10875 A62 2.10157 0.00000 -0.00002 0.00001 -0.00001 2.10156 A63 2.07286 0.00000 0.00002 0.00000 0.00002 2.07288 A64 2.09031 -0.00000 0.00002 -0.00001 0.00000 2.09031 A65 2.09874 0.00000 0.00002 -0.00000 0.00002 2.09875 A66 2.09414 0.00000 -0.00004 0.00002 -0.00002 2.09412 A67 2.09398 0.00000 -0.00004 0.00003 -0.00001 2.09397 A68 2.09394 -0.00000 0.00002 -0.00002 -0.00000 2.09393 A69 2.09527 0.00000 0.00002 -0.00001 0.00001 2.09528 A70 2.09018 0.00000 0.00004 -0.00002 0.00002 2.09019 A71 2.09371 -0.00000 -0.00004 0.00002 -0.00002 2.09369 A72 2.09930 -0.00000 -0.00000 0.00000 0.00000 2.09930 A73 2.10885 -0.00001 -0.00002 0.00000 -0.00002 2.10883 A74 2.07650 0.00000 -0.00001 -0.00000 -0.00001 2.07648 A75 2.09783 0.00000 0.00003 0.00000 0.00003 2.09787 A76 3.14154 0.00000 -0.00014 0.00009 -0.00005 3.14149 A77 3.14181 0.00000 0.00011 -0.00017 -0.00006 3.14175 D1 0.00920 -0.00000 -0.00001 -0.00007 -0.00008 0.00911 D2 3.12511 -0.00000 0.00001 -0.00007 -0.00005 3.12505 D3 -0.00791 0.00000 0.00002 0.00007 0.00009 -0.00783 D4 3.13914 0.00000 0.00007 0.00006 0.00012 3.13927 D5 -0.81330 0.00000 0.00011 0.00007 0.00019 -0.81311 D6 1.73347 -0.00000 0.00022 0.00004 0.00025 1.73373 D7 2.95436 0.00000 0.00017 0.00008 0.00025 2.95461 D8 -0.00821 0.00000 -0.00014 0.00017 0.00003 -0.00818 D9 3.13396 0.00000 -0.00001 0.00004 0.00004 3.13400 D10 0.00775 -0.00000 0.00017 -0.00025 -0.00008 0.00767 D11 -3.13182 -0.00000 0.00001 -0.00003 -0.00002 -3.13184 D12 -0.00003 -0.00000 0.00006 -0.00013 -0.00007 -0.00010 D13 3.12658 -0.00000 -0.00028 0.00001 -0.00026 3.12631 D14 0.00521 0.00000 0.00006 -0.00003 0.00002 0.00524 D15 -3.13695 0.00000 -0.00008 0.00010 0.00002 -3.13693 D16 -0.00514 0.00000 -0.00015 0.00025 0.00010 -0.00504 D17 3.13452 0.00000 0.00001 0.00004 0.00005 3.13457 D18 -3.12963 0.00000 0.00023 0.00009 0.00032 -3.12931 D19 0.01003 0.00000 0.00038 -0.00012 0.00027 0.01030 D20 -0.87106 0.00000 0.00008 -0.00018 -0.00010 -0.87116 D21 -3.02775 -0.00000 0.00007 -0.00017 -0.00010 -3.02786 D22 1.18538 -0.00000 0.00009 -0.00021 -0.00012 1.18526 D23 2.25189 0.00000 -0.00033 -0.00000 -0.00034 2.25155 D24 0.09520 0.00000 -0.00035 0.00000 -0.00034 0.09485 D25 -1.97486 -0.00000 -0.00032 -0.00004 -0.00036 -1.97522 D26 -0.00777 0.00000 -0.00000 0.00005 0.00005 -0.00772 D27 -3.12523 0.00000 -0.00002 0.00005 0.00002 -3.12521 D28 0.00146 0.00000 0.00001 0.00000 0.00002 0.00148 D29 -3.14026 -0.00000 -0.00003 -0.00004 -0.00007 -3.14033 D30 1.15008 0.00000 -0.00013 0.00006 -0.00007 1.15001 D31 -1.34974 0.00000 -0.00024 0.00009 -0.00015 -1.34989 D32 -2.65824 -0.00000 -0.00019 0.00006 -0.00013 -2.65837 D33 -3.01843 0.00000 -0.00012 0.00005 -0.00007 -3.01850 D34 0.76493 0.00000 -0.00023 0.00008 -0.00015 0.76478 D35 -0.54357 -0.00000 -0.00018 0.00005 -0.00013 -0.54370 D36 -0.92337 0.00000 -0.00014 0.00008 -0.00006 -0.92343 D37 2.85999 0.00000 -0.00025 0.00011 -0.00014 2.85985 D38 1.55149 -0.00000 -0.00020 0.00008 -0.00012 1.55137 D39 -0.03829 0.00000 -0.00008 0.00008 -0.00001 -0.03830 D40 -2.56346 -0.00000 -0.00017 0.00007 -0.00010 -2.56356 D41 2.45016 0.00000 0.00003 0.00004 0.00008 2.45024 D42 -0.07501 -0.00000 -0.00005 0.00004 -0.00001 -0.07502 D43 0.10044 -0.00000 0.00007 -0.00001 0.00006 0.10050 D44 2.67390 -0.00000 -0.00002 -0.00005 -0.00008 2.67383 D45 -2.36185 -0.00000 0.00010 -0.00000 0.00010 -2.36176 D46 0.21160 -0.00000 0.00001 -0.00004 -0.00004 0.21157 D47 -2.85214 -0.00000 -0.00005 -0.00008 -0.00013 -2.85227 D48 0.30384 -0.00000 0.00000 -0.00010 -0.00010 0.30374 D49 -0.25717 0.00000 0.00005 -0.00009 -0.00004 -0.25721 D50 2.89881 0.00000 0.00010 -0.00011 -0.00001 2.89880 D51 2.32233 0.00000 -0.00001 -0.00010 -0.00011 2.32222 D52 -0.80488 0.00000 0.00005 -0.00013 -0.00008 -0.80495 D53 0.02983 0.00000 0.00003 0.00023 0.00026 0.03009 D54 3.04155 0.00000 0.00012 0.00007 0.00019 3.04174 D55 -2.52130 0.00000 -0.00002 0.00020 0.00018 -2.52112 D56 0.49042 0.00000 0.00007 0.00004 0.00011 0.49053 D57 1.19050 0.00000 0.00001 0.00023 0.00024 1.19074 D58 -2.08096 0.00000 0.00010 0.00007 0.00017 -2.08079 D59 -0.21521 0.00000 -0.00008 0.00015 0.00007 -0.21514 D60 -2.56693 -0.00000 -0.00005 0.00007 0.00002 -2.56691 D61 2.31343 0.00000 -0.00011 0.00011 0.00001 2.31344 D62 -0.03829 0.00000 -0.00008 0.00004 -0.00004 -0.03833 D63 3.13313 -0.00000 0.00005 -0.00007 -0.00002 3.13311 D64 -0.20414 0.00000 0.00005 0.00002 0.00007 -0.20407 D65 -0.02299 -0.00000 -0.00001 -0.00005 -0.00005 -0.02304 D66 2.92293 0.00000 -0.00000 0.00004 0.00004 2.92297 D67 -2.84906 0.00000 -0.00024 0.00018 -0.00006 -2.84912 D68 0.46872 -0.00000 -0.00029 0.00017 -0.00013 0.46859 D69 0.48429 -0.00000 -0.00025 0.00010 -0.00016 0.48413 D70 -2.48111 -0.00000 -0.00031 0.00008 -0.00023 -2.48134 D71 -0.25721 0.00000 0.00038 -0.00016 0.00023 -0.25698 D72 2.69582 0.00000 0.00044 -0.00015 0.00029 2.69611 D73 2.76748 -0.00000 -0.00019 -0.00009 -0.00028 2.76721 D74 -0.23974 -0.00000 -0.00029 0.00008 -0.00020 -0.23995 D75 -0.08984 -0.00000 -0.00030 -0.00020 -0.00050 -0.09034 D76 3.02458 -0.00000 -0.00027 -0.00020 -0.00047 3.02411 D77 1.24922 -0.00001 -0.00021 -0.00026 -0.00047 1.24875 D78 -1.91955 -0.00001 -0.00019 -0.00026 -0.00044 -1.91999 D79 -2.68656 -0.00000 -0.00022 -0.00017 -0.00039 -2.68695 D80 0.42786 -0.00000 -0.00020 -0.00016 -0.00036 0.42750 D81 0.00549 -0.00000 -0.00002 -0.00006 -0.00008 0.00541 D82 -3.13597 -0.00000 0.00002 -0.00001 0.00002 -3.13595 D83 3.14102 -0.00000 -0.00008 -0.00004 -0.00012 3.14090 D84 -0.00043 -0.00000 -0.00003 0.00001 -0.00002 -0.00046 D85 -3.13369 -0.00000 -0.00053 -0.00016 -0.00069 -3.13437 D86 0.00794 -0.00000 -0.00054 -0.00016 -0.00069 0.00724 D87 0.00776 -0.00001 -0.00057 -0.00022 -0.00079 0.00697 D88 -3.13380 -0.00001 -0.00058 -0.00021 -0.00079 -3.13460 D89 -3.14097 -0.00000 -0.00005 -0.00000 -0.00006 -3.14102 D90 0.00132 -0.00000 -0.00008 -0.00002 -0.00010 0.00122 D91 0.00059 -0.00000 -0.00004 -0.00001 -0.00005 0.00054 D92 -3.14030 -0.00000 -0.00007 -0.00003 -0.00010 -3.14040 D93 3.14132 0.00000 0.00004 0.00000 0.00005 3.14137 D94 -0.00030 0.00000 0.00004 0.00000 0.00004 -0.00026 D95 -0.00024 0.00000 0.00003 0.00001 0.00004 -0.00020 D96 3.14133 0.00000 0.00003 0.00001 0.00004 3.14136 D97 -0.00048 0.00000 0.00002 0.00000 0.00002 -0.00046 D98 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D99 3.14043 0.00000 0.00005 0.00002 0.00007 3.14050 D100 -0.00077 0.00000 0.00003 0.00001 0.00005 -0.00072 D101 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 D102 -3.14128 0.00000 0.00000 0.00001 0.00001 -3.14126 D103 3.14121 0.00000 0.00003 0.00001 0.00004 3.14124 D104 -0.00008 0.00000 0.00002 0.00001 0.00004 -0.00004 D105 0.00034 -0.00000 -0.00002 -0.00001 -0.00002 0.00032 D106 -3.14147 -0.00000 -0.00002 -0.00000 -0.00002 -3.14149 D107 -3.14156 -0.00000 -0.00001 -0.00001 -0.00002 -3.14158 D108 -0.00019 -0.00000 -0.00001 -0.00001 -0.00002 -0.00021 D109 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D110 3.14140 0.00000 -0.00000 -0.00000 -0.00000 3.14140 D111 -3.14159 -0.00000 -0.00001 -0.00000 -0.00001 3.14158 D112 0.00003 0.00000 -0.00000 -0.00000 -0.00001 0.00002 Item Value Threshold Converged? Maximum Force 0.000039 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.003607 0.000006 NO RMS Displacement 0.000713 0.000004 NO Predicted change in Energy=-2.754797D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732344 5.275811 7.318785 2 9 0 -1.123305 7.883194 3.772642 3 9 0 3.837150 9.717891 3.962746 4 8 0 3.137541 5.677069 4.876860 5 1 0 3.374304 5.429551 3.957024 6 7 0 5.317537 7.406116 0.969226 7 7 0 4.493345 6.001324 2.518161 8 7 0 4.996643 7.111576 3.109747 9 7 0 2.017512 7.546755 8.471978 10 7 0 -0.450970 9.374898 15.436316 11 6 0 4.706173 6.228173 1.236313 12 6 0 5.478235 7.935065 2.169334 13 6 0 4.934214 7.257777 4.554682 14 6 0 3.530406 6.986370 5.059170 15 6 0 2.381897 8.045069 4.921354 16 6 0 1.045086 7.522447 4.567209 17 6 0 0.092306 8.351214 4.106406 18 6 0 0.286480 9.781478 4.195117 19 6 0 1.562435 10.219278 4.184140 20 6 0 2.592188 9.396429 4.385726 21 6 0 3.040541 7.614105 6.291700 22 6 0 2.290818 6.927152 7.363351 23 6 0 1.089382 5.481797 8.895273 24 6 0 1.333288 6.743094 9.357344 25 6 0 0.942557 7.293080 10.668544 26 6 0 0.254001 6.519409 11.609686 27 6 0 -0.106542 7.049409 12.835516 28 6 0 0.219743 8.374298 13.142149 29 6 0 0.907610 9.157347 12.211259 30 6 0 1.263002 8.616598 10.987520 31 6 0 -0.151402 8.928004 14.411452 32 1 0 4.410313 5.519820 0.475799 33 1 0 5.926075 8.890390 2.399453 34 1 0 0.836955 6.469071 4.695213 35 1 0 -0.575626 10.402636 4.431991 36 1 0 3.648649 8.418344 6.691842 37 1 0 0.578662 4.667358 9.386450 38 1 0 -0.006074 5.490738 11.389436 39 1 0 -0.639690 6.441933 13.557435 40 1 0 1.160434 10.184085 12.449210 41 1 0 1.795794 9.216815 10.261075 42 1 0 5.280172 8.253815 4.811074 43 1 0 5.594815 6.519213 5.015292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246743 0.000000 3 F 5.951914 5.292293 0.000000 4 O 2.845802 4.923524 4.201582 0.000000 5 H 3.744477 5.126680 4.313249 0.981539 0.000000 6 N 7.596625 7.040681 4.061652 4.797040 4.075525 7 N 5.585292 6.054908 4.041075 2.739854 1.910367 8 N 5.633975 6.203917 2.977400 2.938835 2.485773 9 N 2.562882 5.662304 5.325231 4.204173 5.168002 10 N 9.352203 11.777882 12.253506 11.749616 12.726847 11 C 6.837187 6.569237 4.512957 4.002237 3.132721 12 C 6.900738 6.793645 3.014624 4.231795 3.728266 13 C 4.671234 6.139728 2.757915 2.414636 2.476474 14 C 3.356322 4.910852 2.959298 1.379075 1.913839 15 C 3.719998 3.692178 2.415579 2.486041 2.959010 16 C 3.618131 2.337390 3.602911 2.807076 3.190267 17 C 4.739959 1.344675 3.989022 4.125301 4.396583 18 C 5.669997 2.401970 3.558833 5.043758 5.341406 19 C 5.856000 3.583270 2.339814 4.857209 5.126007 20 C 5.130464 4.058404 1.353580 3.791076 4.065909 21 C 2.869478 4.873979 3.237982 2.400686 3.214715 22 C 1.743791 5.046132 4.662991 2.909001 3.875541 23 C 1.714977 6.074869 7.058650 4.514503 5.441498 24 C 2.543205 6.206736 6.649844 4.946360 5.920693 25 C 3.989239 7.222845 7.695849 6.401020 7.377713 26 C 4.705727 8.073174 9.030223 7.372604 8.335905 27 C 6.079595 9.157766 10.069733 8.703310 9.673047 28 C 6.767581 9.478008 9.957525 9.170802 10.148365 29 C 6.299430 8.772591 8.771224 8.418928 9.386876 30 C 4.984051 7.634580 7.562177 7.035261 8.002671 31 C 8.197130 10.734082 11.211954 10.596895 11.574318 32 H 7.352382 6.861169 5.487360 4.584104 3.633234 33 H 7.406240 7.252162 2.737198 4.923302 4.573289 34 H 3.018066 2.587180 4.482466 2.439868 2.839659 35 H 6.320178 2.661256 4.490173 6.026317 6.368604 36 H 3.733738 5.619578 3.028583 3.327158 4.060465 37 H 2.444676 6.689779 8.095814 5.282404 6.154285 38 H 4.431533 8.061488 9.369893 7.233995 8.165258 39 H 6.775481 9.902186 11.082962 9.497625 10.454901 40 H 7.123167 9.262419 8.910792 9.031204 9.981185 41 H 4.918599 7.238746 6.639816 6.581783 7.521710 42 H 5.267277 6.497708 2.223846 3.351837 3.512578 43 H 4.665920 6.966905 3.798524 2.601262 2.690346 6 7 8 9 10 6 N 0.000000 7 N 2.247651 0.000000 8 N 2.184390 1.354969 0.000000 9 N 8.197636 6.630689 6.149644 0.000000 10 N 15.698678 14.237485 13.665409 7.611670 0.000000 11 C 1.353755 1.319050 2.091538 7.830863 15.431724 12 C 1.321314 2.197964 1.339568 7.200744 14.602788 13 C 3.608939 2.433199 1.453653 4.892429 12.324462 14 C 4.483043 2.890379 2.442494 3.774936 11.368447 15 C 4.964430 3.796108 3.315151 3.603890 10.970780 16 C 5.586847 4.289860 4.231762 4.024105 11.126870 17 C 6.167507 5.235804 5.155826 4.838574 11.389028 18 C 6.431194 5.899106 5.521959 5.126598 11.272697 19 C 5.687737 5.399709 4.754568 5.072971 11.462035 20 C 4.802224 4.316125 3.553882 4.522057 11.461972 21 C 5.792815 4.353309 3.768779 2.409302 9.945604 22 C 7.090506 5.402235 5.044665 1.299099 8.870266 23 C 9.187085 7.247374 7.169043 2.303184 7.766220 24 C 9.309907 7.570377 7.251787 1.377645 6.860311 25 C 10.640959 8.983622 8.579275 2.458614 5.385864 26 C 11.817151 10.044713 9.751526 3.743076 4.826376 27 C 13.052077 11.344833 10.983484 4.878465 3.505809 28 C 13.232723 11.694605 11.183127 5.072209 2.591189 29 C 12.202360 10.806208 10.185425 4.219966 3.506289 30 C 10.875236 9.434236 8.846721 2.835807 4.827474 31 C 14.591741 13.099217 12.551107 6.472201 1.157498 32 H 2.150497 2.099996 3.132914 8.589112 16.196011 33 H 2.149172 3.226997 2.128977 7.345597 14.521063 34 H 5.902258 4.281066 4.497723 4.101106 11.201513 35 H 7.463193 6.980598 6.605269 5.585868 11.052917 36 H 6.046332 4.896438 4.044271 2.566936 9.705035 37 H 10.040290 8.017332 8.055418 3.346263 7.734466 38 H 11.857078 9.960169 9.808543 4.102885 5.626889 39 H 13.959986 12.182272 11.889947 5.843220 3.488280 40 H 12.521528 11.279606 10.553785 4.848554 3.489156 41 H 10.100484 8.807319 8.112888 2.457464 5.644118 42 H 3.934436 3.309118 2.068722 4.954503 12.124297 43 H 4.151402 2.777968 2.083220 5.079529 12.381607 11 12 13 14 15 11 C 0.000000 12 C 2.092867 0.000000 13 C 3.481905 2.538615 0.000000 14 C 4.070814 3.611816 1.516195 0.000000 15 C 4.720477 4.144035 2.696034 1.568091 0.000000 16 C 5.116012 5.056963 3.898144 2.589637 1.478383 17 C 5.833739 5.738785 4.984037 3.819828 2.449508 18 C 6.396420 5.870890 5.300923 4.368326 2.816613 19 C 5.873815 4.960903 4.502964 3.884621 2.437660 20 C 4.942225 3.921383 3.176076 2.672483 1.468773 21 C 5.500190 4.799924 2.594263 1.467362 1.580314 22 C 6.622923 6.176838 3.871108 2.617124 2.687264 23 C 8.502819 8.397548 6.064451 4.789366 4.902346 24 C 8.808669 8.382653 6.024710 4.833302 4.740541 25 C 10.211064 9.655107 7.301636 6.185153 5.972218 26 C 11.292189 10.881955 8.498392 7.339083 7.182574 27 C 12.584839 12.072346 9.696640 8.585040 8.355694 28 C 12.902823 12.175686 9.859891 8.844286 8.506749 29 C 11.977420 11.100669 8.856923 7.921148 7.520200 30 C 10.613484 9.797606 7.530312 6.553175 6.194913 31 C 14.299280 13.511040 11.216464 10.236739 9.862005 32 H 1.080591 3.137184 4.464555 4.892064 5.500392 33 H 3.150946 1.079890 2.879970 4.054457 4.431225 34 H 5.195466 5.483674 4.174845 2.766719 2.218502 35 H 7.452242 6.917929 6.345354 5.378078 3.813730 36 H 5.973107 4.902450 2.750826 2.174891 2.208760 37 H 9.268076 9.315069 7.001935 5.728522 5.881979 38 H 11.217619 11.002848 8.616422 7.403774 7.352761 39 H 13.432572 13.013351 10.619961 9.481910 9.288807 40 H 12.407682 11.374416 9.226498 8.393739 7.920605 41 H 9.942264 8.982178 6.800767 5.919762 5.498102 42 H 4.148689 2.668262 1.085134 2.174776 2.907875 43 H 3.892952 3.180834 1.092718 2.117061 3.558076 16 17 18 19 20 16 C 0.000000 17 C 1.344241 0.000000 18 C 2.411878 1.446108 0.000000 19 C 2.772596 2.378441 1.349018 0.000000 20 C 2.436856 2.723950 2.345396 1.333458 0.000000 21 C 2.638960 3.743118 4.083873 3.662449 2.647722 22 C 3.118435 4.179606 4.711928 4.634223 3.880000 23 C 4.785222 5.671064 6.420543 6.697931 6.157823 24 C 4.861671 5.630137 6.080804 6.236858 5.774253 25 C 6.106506 6.701062 6.966191 7.141035 6.827822 26 C 7.157400 7.725340 8.100493 8.398795 8.119726 27 C 8.361513 8.827888 9.070565 9.363752 9.175542 28 C 8.656583 9.036672 9.057262 9.244063 9.129523 29 C 7.818139 8.185550 8.064359 8.123493 8.008366 30 C 6.516521 6.985034 6.960408 6.996015 6.779274 31 C 10.015802 10.324053 10.261270 10.450002 10.404897 32 H 5.663471 6.312153 7.000075 6.629261 5.798380 33 H 5.513120 6.102234 5.985272 4.898204 3.913587 34 H 1.081344 2.107999 3.394873 3.853774 3.427251 35 H 3.307639 2.181850 1.088657 2.160175 3.324099 36 H 3.477821 4.397335 4.404083 3.726153 2.718626 37 H 5.620870 6.456486 7.293116 7.671745 7.171168 38 H 7.195523 7.825250 8.381781 8.759886 8.429551 39 H 9.210328 9.669702 9.983153 10.342937 10.163381 40 H 8.320070 8.608293 8.309991 8.274915 8.227399 41 H 5.987867 6.444462 6.276362 6.163483 5.931798 42 H 4.304686 5.236410 5.258338 4.251783 2.951566 43 H 4.680523 5.870256 6.284384 5.535466 4.206007 21 22 23 24 25 21 C 0.000000 22 C 1.477304 0.000000 23 C 3.890032 2.424723 0.000000 24 C 3.615459 2.219628 1.365237 0.000000 25 C 4.864294 3.588316 2.539054 1.474585 0.000000 26 C 6.102797 4.727181 3.023663 2.507576 1.399437 27 C 7.283167 5.975522 4.406036 3.776852 2.419865 28 C 7.447378 6.306987 5.211410 4.269140 2.794676 29 C 6.478593 5.512644 4.953633 3.762267 2.420058 30 C 5.120094 4.128587 3.772880 2.484438 1.398617 31 C 8.822992 7.722925 6.621489 5.702819 4.228366 32 H 6.331431 7.342426 9.050833 9.478730 10.911546 33 H 5.010469 6.458304 8.786797 8.609113 9.785946 34 H 2.952231 3.072868 4.321913 4.696478 6.030824 35 H 4.930627 5.374790 6.848927 6.426142 7.132238 36 H 1.084762 2.125626 4.475295 3.907974 4.939972 37 H 4.931699 3.482970 1.079538 2.208844 2.944589 38 H 6.306937 4.852664 2.724142 2.737094 2.160560 39 H 8.228547 6.869497 5.064317 4.650172 3.402006 40 H 6.932137 6.144212 5.894662 4.629248 3.402374 41 H 4.458027 3.726179 4.039158 2.673937 2.143549 42 H 2.759969 4.148541 6.475144 6.207153 7.351726 43 H 3.058157 4.073843 6.035678 6.088034 7.362176 26 27 28 29 30 26 C 0.000000 27 C 1.383311 0.000000 28 C 2.406290 1.398505 0.000000 29 C 2.783489 2.421075 1.397456 0.000000 30 C 2.409019 2.783310 2.406143 1.384287 0.000000 31 C 3.716931 2.452490 1.433690 2.452540 3.717637 32 H 11.926338 13.247800 13.643509 12.775819 11.401398 33 H 11.073499 12.193977 12.175143 11.023965 9.776202 34 H 6.939187 8.215322 8.681105 7.982655 6.662321 35 H 8.202868 9.059989 8.978509 8.016717 7.038853 36 H 6.270150 7.329404 7.305190 6.206722 4.917669 37 H 2.911748 4.247320 5.289187 5.314862 4.316045 38 H 1.083657 2.128543 3.381999 3.867071 3.397512 39 H 2.144391 1.083717 2.155255 3.402911 3.867023 40 H 3.867334 3.403036 2.154158 1.083850 2.145711 41 H 3.387016 3.865783 3.390334 2.143741 1.082521 42 H 8.630856 9.739555 9.748296 8.642824 7.376839 43 H 8.485890 9.692393 9.918596 8.983963 7.670146 31 32 33 34 35 31 C 0.000000 32 H 15.054148 0.000000 33 H 13.461994 4.166380 0.000000 34 H 10.071172 5.610117 6.085429 0.000000 35 H 10.096740 8.022028 6.977837 4.187793 0.000000 36 H 8.619311 6.900779 4.882018 3.961289 5.185445 37 H 6.628480 9.736938 9.759456 5.031958 7.666321 38 H 4.579137 11.773393 11.294593 6.817657 8.535641 39 H 2.673634 14.052830 13.175917 8.984442 9.948116 40 H 2.673770 13.254420 11.197438 8.604095 8.205941 41 H 4.593541 10.782166 8.886556 6.280787 6.403751 42 H 11.050963 5.198653 2.576497 4.789667 6.249120 43 H 11.274267 4.796752 3.546101 4.768878 7.314066 36 37 38 39 40 36 H 0.000000 37 H 5.545777 0.000000 38 H 6.632893 2.243172 0.000000 39 H 8.332612 4.693678 2.450808 0.000000 40 H 6.515854 6.336659 4.950896 4.297943 0.000000 41 H 4.100007 4.789984 4.289939 4.949499 2.475324 42 H 2.495240 7.476693 8.879968 10.715713 8.890405 43 H 3.194539 6.906388 8.547364 10.575596 9.399902 41 42 43 41 H 0.000000 42 H 6.539936 0.000000 43 H 7.016257 1.774697 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): 0.3202583 0.0637755 0.0616351 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 2859.4439293310 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000114 -0.000051 0.000009 Rot= 1.000000 0.000001 -0.000007 -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= 35790348. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2286 1630. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 3.13D-15 for 2328 1817. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942974 A.U. after 6 cycles NFock= 6 Conv=0.10D-07 -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 0.000000124 -0.000002281 0.000005233 2 9 0.000015092 0.000011226 0.000002766 3 9 0.000017292 0.000002536 -0.000005072 4 8 -0.000001383 -0.000001528 -0.000006085 5 1 -0.000001948 0.000000563 0.000002008 6 7 0.000006861 0.000000432 0.000013212 7 7 0.000001320 0.000004011 -0.000007963 8 7 0.000000327 0.000006950 0.000016911 9 7 0.000003057 0.000003238 -0.000001925 10 7 -0.000013359 0.000024750 0.000055137 11 6 -0.000002946 -0.000006587 -0.000007893 12 6 -0.000002771 0.000002068 -0.000024136 13 6 0.000017406 0.000000203 -0.000004948 14 6 -0.000018068 0.000001937 0.000015819 15 6 0.000013171 -0.000006155 -0.000022960 16 6 0.000005051 0.000006047 0.000002149 17 6 -0.000023277 -0.000016409 -0.000005615 18 6 0.000006340 0.000009381 0.000003718 19 6 0.000008985 0.000004574 0.000000011 20 6 -0.000023945 -0.000014213 0.000010020 21 6 0.000006458 0.000006352 0.000007485 22 6 -0.000000448 0.000006771 -0.000004733 23 6 -0.000005114 -0.000005683 -0.000003363 24 6 -0.000001067 -0.000005128 0.000001953 25 6 -0.000001755 -0.000006732 -0.000000435 26 6 -0.000006469 -0.000003837 0.000001841 27 6 -0.000003180 -0.000008241 0.000000558 28 6 0.000003531 0.000004845 -0.000000804 29 6 0.000003626 0.000001852 -0.000006256 30 6 0.000003908 0.000012614 0.000008332 31 6 0.000009294 -0.000029978 -0.000058999 32 1 -0.000000285 -0.000000606 0.000002460 33 1 -0.000000072 -0.000002684 0.000006046 34 1 0.000001556 0.000001283 -0.000000206 35 1 -0.000001894 -0.000002078 -0.000000481 36 1 -0.000003202 -0.000003177 0.000002858 37 1 -0.000000640 0.000003098 0.000001409 38 1 -0.000003087 0.000003151 -0.000000238 39 1 -0.000001166 -0.000000503 -0.000002019 40 1 0.000000516 -0.000000501 -0.000000288 41 1 -0.000001331 -0.000001807 0.000001653 42 1 0.000000035 -0.000001664 0.000001392 43 1 -0.000006542 0.000001910 0.000001445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058999 RMS 0.000010832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061951 RMS 0.000005376 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= -3.59D-08 DEPred=-2.75D-08 R= 1.30D+00 Trust test= 1.30D+00 RLast= 2.28D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00155 0.00299 0.00669 0.01063 0.01137 Eigenvalues --- 0.01447 0.01522 0.01577 0.01709 0.01803 Eigenvalues --- 0.01812 0.01852 0.01966 0.02050 0.02106 Eigenvalues --- 0.02118 0.02126 0.02170 0.02177 0.02207 Eigenvalues --- 0.02209 0.02229 0.02235 0.02239 0.02333 Eigenvalues --- 0.02396 0.02470 0.02485 0.02512 0.02540 Eigenvalues --- 0.02639 0.02979 0.03329 0.03553 0.04570 Eigenvalues --- 0.04784 0.05480 0.05738 0.05952 0.06536 Eigenvalues --- 0.08671 0.09002 0.09244 0.10916 0.12673 Eigenvalues --- 0.13047 0.15390 0.15853 0.15977 0.15997 Eigenvalues --- 0.16000 0.16001 0.16008 0.16087 0.16205 Eigenvalues --- 0.16658 0.17706 0.17874 0.20342 0.21167 Eigenvalues --- 0.22031 0.22805 0.22947 0.23316 0.23496 Eigenvalues --- 0.23805 0.24120 0.24337 0.24699 0.24973 Eigenvalues --- 0.25001 0.25097 0.25643 0.25972 0.27556 Eigenvalues --- 0.29232 0.30289 0.30889 0.31285 0.32460 Eigenvalues --- 0.33270 0.33453 0.34447 0.34967 0.35001 Eigenvalues --- 0.35243 0.35291 0.35350 0.35395 0.35471 Eigenvalues --- 0.35477 0.35560 0.35665 0.35812 0.35910 Eigenvalues --- 0.35962 0.36159 0.36264 0.40386 0.42159 Eigenvalues --- 0.42747 0.43527 0.45932 0.46204 0.46652 Eigenvalues --- 0.46984 0.47428 0.48145 0.49163 0.49616 Eigenvalues --- 0.49963 0.50859 0.51945 0.52322 0.54274 Eigenvalues --- 0.54859 0.56046 0.56978 0.58710 0.61017 Eigenvalues --- 0.64950 0.65274 1.55282 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-3.85879155D-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: 1.65858 -0.33367 -0.32490 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00078966 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29529 0.00001 -0.00004 0.00003 -0.00001 3.29528 R2 3.24084 -0.00000 0.00002 -0.00001 0.00001 3.24085 R3 2.54107 -0.00002 -0.00001 -0.00003 -0.00003 2.54103 R4 2.55790 0.00002 0.00000 0.00003 0.00003 2.55793 R5 1.85484 -0.00000 0.00004 -0.00001 0.00003 1.85487 R6 2.60607 0.00000 -0.00006 0.00003 -0.00003 2.60604 R7 2.55823 0.00000 -0.00004 0.00001 -0.00003 2.55820 R8 2.49692 -0.00001 -0.00004 -0.00000 -0.00004 2.49688 R9 2.56052 0.00000 0.00002 -0.00000 0.00002 2.56054 R10 2.49264 -0.00000 0.00002 -0.00001 0.00001 2.49266 R11 2.53142 0.00001 0.00004 0.00000 0.00004 2.53146 R12 2.74701 0.00000 -0.00001 0.00001 0.00000 2.74701 R13 2.45494 0.00000 -0.00000 0.00000 0.00000 2.45494 R14 2.60337 0.00001 -0.00001 0.00001 0.00001 2.60338 R15 2.18735 0.00006 -0.00003 0.00004 0.00001 2.18736 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04070 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86519 0.00001 0.00001 0.00004 0.00005 2.86524 R19 2.05061 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R20 2.06494 -0.00001 0.00000 -0.00001 -0.00001 2.06493 R21 2.96326 -0.00001 0.00009 -0.00008 0.00001 2.96327 R22 2.77291 0.00000 -0.00001 0.00001 0.00000 2.77291 R23 2.79374 -0.00000 0.00002 -0.00001 0.00000 2.79374 R24 2.77558 -0.00001 -0.00003 -0.00001 -0.00004 2.77553 R25 2.98636 0.00001 -0.00000 0.00004 0.00004 2.98640 R26 2.54025 0.00000 0.00001 0.00000 0.00001 2.54026 R27 2.04344 -0.00000 -0.00001 0.00000 -0.00001 2.04344 R28 2.73275 0.00001 -0.00002 0.00002 0.00000 2.73275 R29 2.54928 0.00000 0.00001 0.00000 0.00001 2.54928 R30 2.05726 0.00000 0.00000 0.00000 0.00001 2.05727 R31 2.51987 -0.00000 0.00002 -0.00001 0.00001 2.51988 R32 2.79170 0.00000 -0.00000 0.00000 0.00000 2.79170 R33 2.04990 -0.00000 0.00000 -0.00001 -0.00001 2.04990 R34 2.57992 -0.00000 0.00000 -0.00000 0.00000 2.57993 R35 2.04003 -0.00000 0.00000 -0.00000 -0.00000 2.04003 R36 2.78656 0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64456 R38 2.64300 0.00001 0.00001 0.00002 0.00003 2.64303 R39 2.61408 -0.00001 -0.00002 -0.00000 -0.00002 2.61406 R40 2.04782 -0.00000 0.00001 -0.00001 -0.00000 2.04781 R41 2.64279 0.00001 0.00001 0.00001 0.00002 2.64281 R42 2.04793 -0.00000 0.00001 -0.00000 0.00000 2.04793 R43 2.64081 0.00000 -0.00001 0.00001 0.00000 2.64081 R44 2.70928 -0.00000 0.00001 -0.00001 -0.00000 2.70928 R45 2.61592 -0.00001 -0.00001 -0.00001 -0.00002 2.61590 R46 2.04818 0.00000 0.00001 -0.00000 0.00001 2.04819 R47 2.04567 -0.00000 -0.00000 -0.00000 -0.00001 2.04566 A1 1.55363 0.00000 0.00001 0.00000 0.00002 1.55365 A2 1.86982 0.00000 -0.00001 0.00002 0.00002 1.86983 A3 1.79677 0.00000 0.00003 -0.00001 0.00003 1.79680 A4 1.79614 0.00001 -0.00002 0.00004 0.00001 1.79615 A5 1.90789 -0.00001 0.00000 -0.00004 -0.00003 1.90786 A6 2.09491 0.00000 -0.00002 0.00001 -0.00001 2.09490 A7 2.28026 0.00001 0.00001 0.00003 0.00004 2.28030 A8 1.95487 -0.00000 -0.00000 0.00000 0.00000 1.95487 A9 1.99790 -0.00001 0.00001 -0.00002 -0.00001 1.99789 A10 2.15938 0.00001 0.00002 0.00001 0.00003 2.15941 A11 2.12590 0.00000 -0.00002 0.00001 -0.00002 2.12588 A12 1.92603 0.00000 -0.00002 0.00003 0.00001 1.92604 A13 2.21196 0.00000 -0.00002 0.00003 0.00001 2.21197 A14 2.14519 -0.00001 0.00004 -0.00005 -0.00001 2.14518 A15 1.93103 0.00000 0.00000 0.00003 0.00003 1.93106 A16 1.88966 -0.00000 -0.00001 0.00001 0.00000 1.88966 A17 1.90187 0.00000 -0.00001 0.00002 0.00001 1.90188 A18 1.96154 -0.00000 0.00001 -0.00001 0.00000 1.96154 A19 1.87391 -0.00000 -0.00001 -0.00004 -0.00005 1.87386 A20 1.90505 0.00000 0.00001 -0.00000 0.00001 1.90506 A21 1.97113 0.00000 0.00003 -0.00001 0.00002 1.97115 A22 2.00504 -0.00000 0.00001 -0.00003 -0.00002 2.00502 A23 2.00655 0.00000 -0.00003 0.00004 0.00001 2.00656 A24 2.12708 -0.00001 0.00002 -0.00003 -0.00001 2.12707 A25 2.10831 -0.00000 -0.00003 0.00001 -0.00002 2.10828 A26 2.03160 0.00000 -0.00002 0.00002 -0.00000 2.03160 A27 2.15121 -0.00000 0.00004 0.00002 0.00005 2.15126 A28 1.94696 0.00000 0.00001 -0.00001 0.00001 1.94697 A29 2.08081 0.00000 0.00000 -0.00002 -0.00002 2.08079 A30 2.10303 -0.00000 -0.00003 -0.00001 -0.00004 2.10299 A31 2.10027 0.00000 -0.00005 0.00002 -0.00003 2.10024 A32 2.08295 -0.00000 0.00002 -0.00002 0.00001 2.08295 A33 2.09988 0.00000 0.00002 -0.00000 0.00002 2.09990 A34 2.10744 0.00001 0.00001 0.00002 0.00003 2.10747 A35 2.07242 -0.00000 -0.00006 0.00001 -0.00005 2.07238 A36 2.08699 -0.00001 0.00006 -0.00004 0.00002 2.08701 A37 2.03474 0.00000 0.00003 -0.00000 0.00003 2.03477 A38 2.06160 -0.00001 -0.00004 -0.00002 -0.00006 2.06155 A39 2.17197 0.00000 0.00001 0.00002 0.00003 2.17200 A40 2.12813 -0.00000 -0.00004 -0.00001 -0.00005 2.12808 A41 2.05347 -0.00000 0.00001 -0.00000 0.00000 2.05347 A42 2.11353 -0.00000 -0.00003 0.00000 -0.00003 2.11351 A43 2.10867 0.00001 0.00002 0.00001 0.00003 2.10870 A44 2.18929 0.00000 -0.00004 0.00003 -0.00001 2.18928 A45 2.02624 0.00000 0.00001 0.00001 0.00003 2.02627 A46 2.14638 0.00000 0.00005 -0.00002 0.00003 2.14641 A47 1.92978 0.00000 0.00002 0.00002 0.00004 1.92982 A48 1.94085 -0.00000 -0.00004 -0.00001 -0.00004 1.94081 A49 1.98897 -0.00000 0.00000 -0.00001 -0.00001 1.98896 A50 2.19487 0.00000 0.00000 0.00001 0.00001 2.19488 A51 2.09906 0.00000 -0.00000 0.00000 0.00000 2.09906 A52 1.93383 -0.00000 -0.00003 0.00000 -0.00002 1.93380 A53 2.10018 0.00000 0.00003 0.00001 0.00004 2.10022 A54 2.24916 -0.00000 0.00000 -0.00002 -0.00002 2.24915 A55 1.99343 0.00000 0.00001 0.00000 0.00001 1.99344 A56 2.07771 0.00000 -0.00000 0.00000 0.00000 2.07771 A57 2.21204 -0.00000 -0.00001 -0.00001 -0.00002 2.21203 A58 2.12020 -0.00000 -0.00000 -0.00001 -0.00001 2.12019 A59 2.08867 0.00000 -0.00000 0.00000 -0.00000 2.08867 A60 2.07432 0.00000 0.00000 0.00001 0.00001 2.07433 A61 2.10875 -0.00000 -0.00000 -0.00001 -0.00001 2.10874 A62 2.10156 0.00000 -0.00002 0.00001 -0.00000 2.10155 A63 2.07288 -0.00000 0.00002 -0.00001 0.00001 2.07289 A64 2.09031 -0.00000 0.00001 -0.00001 -0.00000 2.09031 A65 2.09875 -0.00000 0.00001 -0.00001 0.00001 2.09876 A66 2.09412 0.00000 -0.00002 0.00002 -0.00001 2.09411 A67 2.09397 0.00001 -0.00002 0.00002 0.00000 2.09397 A68 2.09393 -0.00001 0.00000 -0.00001 -0.00001 2.09392 A69 2.09528 -0.00000 0.00001 -0.00001 0.00000 2.09529 A70 2.09019 -0.00000 0.00002 -0.00002 0.00000 2.09020 A71 2.09369 0.00000 -0.00002 0.00001 -0.00001 2.09368 A72 2.09930 0.00000 -0.00000 0.00000 0.00000 2.09930 A73 2.10883 -0.00000 -0.00002 0.00000 -0.00001 2.10882 A74 2.07648 0.00000 -0.00001 0.00000 -0.00001 2.07647 A75 2.09787 0.00000 0.00003 -0.00001 0.00002 2.09789 A76 3.14149 0.00001 -0.00007 0.00005 -0.00001 3.14148 A77 3.14175 0.00000 -0.00002 0.00011 0.00009 3.14184 D1 0.00911 0.00000 -0.00003 0.00010 0.00007 0.00919 D2 3.12505 0.00000 -0.00001 0.00005 0.00005 3.12510 D3 -0.00783 -0.00000 0.00004 -0.00011 -0.00007 -0.00790 D4 3.13927 -0.00000 0.00010 -0.00003 0.00007 3.13934 D5 -0.81311 0.00000 0.00021 -0.00006 0.00016 -0.81295 D6 1.73373 -0.00000 0.00030 -0.00016 0.00015 1.73387 D7 2.95461 0.00000 0.00027 -0.00011 0.00016 2.95477 D8 -0.00818 -0.00000 -0.00005 -0.00000 -0.00005 -0.00823 D9 3.13400 -0.00000 0.00001 -0.00002 -0.00001 3.13399 D10 0.00767 0.00000 0.00005 0.00001 0.00006 0.00773 D11 -3.13184 -0.00000 -0.00002 -0.00001 -0.00003 -3.13187 D12 -0.00010 0.00000 0.00000 0.00002 0.00002 -0.00008 D13 3.12631 0.00000 -0.00028 0.00018 -0.00010 3.12621 D14 0.00524 0.00000 0.00003 -0.00001 0.00002 0.00526 D15 -3.13693 -0.00000 -0.00003 0.00001 -0.00002 -3.13695 D16 -0.00504 -0.00000 -0.00003 -0.00002 -0.00005 -0.00509 D17 3.13457 0.00000 0.00003 0.00000 0.00003 3.13460 D18 -3.12931 -0.00000 0.00029 -0.00020 0.00009 -3.12922 D19 0.01030 -0.00000 0.00035 -0.00018 0.00017 0.01047 D20 -0.87116 0.00000 -0.00008 -0.00004 -0.00012 -0.87128 D21 -3.02786 -0.00000 -0.00010 -0.00005 -0.00014 -3.02800 D22 1.18526 -0.00000 -0.00010 -0.00006 -0.00016 1.18510 D23 2.25155 0.00000 -0.00043 0.00016 -0.00027 2.25128 D24 0.09485 0.00000 -0.00045 0.00015 -0.00030 0.09456 D25 -1.97522 -0.00000 -0.00045 0.00014 -0.00031 -1.97553 D26 -0.00772 -0.00000 0.00002 -0.00007 -0.00005 -0.00777 D27 -3.12521 -0.00000 -0.00001 -0.00002 -0.00003 -3.12524 D28 0.00148 -0.00000 0.00001 -0.00002 -0.00000 0.00148 D29 -3.14033 -0.00000 -0.00005 0.00001 -0.00004 -3.14037 D30 1.15001 -0.00000 -0.00008 -0.00001 -0.00008 1.14993 D31 -1.34989 0.00000 -0.00017 0.00010 -0.00007 -1.34996 D32 -2.65837 0.00000 -0.00013 0.00006 -0.00007 -2.65844 D33 -3.01850 -0.00000 -0.00007 0.00002 -0.00006 -3.01856 D34 0.76478 0.00000 -0.00017 0.00012 -0.00004 0.76474 D35 -0.54370 0.00000 -0.00013 0.00009 -0.00004 -0.54374 D36 -0.92343 -0.00000 -0.00006 -0.00002 -0.00008 -0.92351 D37 2.85985 0.00000 -0.00016 0.00009 -0.00007 2.85978 D38 1.55137 -0.00000 -0.00012 0.00005 -0.00007 1.55130 D39 -0.03830 0.00000 -0.00006 0.00010 0.00004 -0.03826 D40 -2.56356 0.00000 -0.00011 0.00004 -0.00006 -2.56362 D41 2.45024 0.00000 0.00004 -0.00000 0.00004 2.45028 D42 -0.07502 -0.00000 -0.00001 -0.00006 -0.00007 -0.07509 D43 0.10050 -0.00000 0.00008 -0.00002 0.00006 0.10056 D44 2.67383 0.00000 -0.00005 0.00004 -0.00001 2.67382 D45 -2.36176 -0.00000 0.00012 -0.00008 0.00004 -2.36171 D46 0.21157 -0.00000 -0.00001 -0.00002 -0.00003 0.21154 D47 -2.85227 0.00000 -0.00005 -0.00007 -0.00012 -2.85239 D48 0.30374 0.00000 -0.00003 -0.00005 -0.00008 0.30367 D49 -0.25721 0.00000 0.00001 -0.00001 -0.00001 -0.25721 D50 2.89880 0.00000 0.00002 0.00001 0.00004 2.89884 D51 2.32222 -0.00000 -0.00002 -0.00008 -0.00010 2.32212 D52 -0.80495 -0.00000 -0.00000 -0.00006 -0.00006 -0.80501 D53 0.03009 0.00000 0.00012 0.00000 0.00012 0.03021 D54 3.04174 0.00000 0.00010 0.00007 0.00017 3.04191 D55 -2.52112 0.00000 0.00008 -0.00006 0.00002 -2.52110 D56 0.49053 0.00000 0.00006 0.00001 0.00007 0.49060 D57 1.19074 0.00000 0.00010 0.00002 0.00011 1.19086 D58 -2.08079 0.00000 0.00008 0.00008 0.00016 -2.08063 D59 -0.21514 0.00000 0.00000 0.00003 0.00003 -0.21511 D60 -2.56691 0.00000 -0.00002 0.00004 0.00002 -2.56690 D61 2.31344 -0.00000 -0.00001 -0.00005 -0.00006 2.31338 D62 -0.03833 -0.00000 -0.00004 -0.00004 -0.00007 -0.03840 D63 3.13311 0.00000 -0.00001 0.00002 0.00001 3.13312 D64 -0.20407 -0.00000 0.00005 -0.00003 0.00003 -0.20404 D65 -0.02304 -0.00000 -0.00003 0.00000 -0.00003 -0.02308 D66 2.92297 -0.00000 0.00004 -0.00005 -0.00001 2.92295 D67 -2.84912 0.00000 -0.00010 0.00003 -0.00007 -2.84919 D68 0.46859 -0.00000 -0.00016 0.00004 -0.00012 0.46847 D69 0.48413 0.00000 -0.00018 0.00008 -0.00009 0.48404 D70 -2.48134 -0.00000 -0.00024 0.00009 -0.00015 -2.48149 D71 -0.25698 -0.00000 0.00025 -0.00010 0.00015 -0.25683 D72 2.69611 -0.00000 0.00031 -0.00011 0.00020 2.69631 D73 2.76721 0.00000 -0.00021 0.00012 -0.00009 2.76711 D74 -0.23995 -0.00000 -0.00020 0.00005 -0.00015 -0.24009 D75 -0.09034 0.00000 -0.00043 0.00004 -0.00040 -0.09074 D76 3.02411 0.00000 -0.00041 -0.00002 -0.00042 3.02368 D77 1.24875 -0.00000 -0.00037 -0.00002 -0.00039 1.24836 D78 -1.91999 -0.00001 -0.00035 -0.00007 -0.00042 -1.92041 D79 -2.68695 -0.00000 -0.00032 -0.00002 -0.00034 -2.68729 D80 0.42750 -0.00000 -0.00030 -0.00008 -0.00037 0.42713 D81 0.00541 0.00000 -0.00004 0.00010 0.00006 0.00547 D82 -3.13595 0.00000 0.00003 0.00006 0.00010 -3.13585 D83 3.14090 -0.00000 -0.00011 0.00001 -0.00010 3.14080 D84 -0.00046 -0.00000 -0.00004 -0.00003 -0.00006 -0.00052 D85 -3.13437 -0.00000 -0.00069 -0.00020 -0.00088 -3.13526 D86 0.00724 -0.00000 -0.00069 -0.00020 -0.00089 0.00635 D87 0.00697 -0.00000 -0.00076 -0.00016 -0.00092 0.00605 D88 -3.13460 -0.00000 -0.00076 -0.00017 -0.00093 -3.13553 D89 -3.14102 -0.00000 -0.00005 -0.00001 -0.00006 -3.14109 D90 0.00122 -0.00000 -0.00010 -0.00002 -0.00012 0.00110 D91 0.00054 -0.00000 -0.00005 -0.00001 -0.00005 0.00049 D92 -3.14040 -0.00000 -0.00010 -0.00002 -0.00011 -3.14051 D93 3.14137 0.00000 0.00004 0.00001 0.00005 3.14142 D94 -0.00026 0.00000 0.00004 0.00000 0.00005 -0.00021 D95 -0.00020 0.00000 0.00004 0.00000 0.00004 -0.00016 D96 3.14136 0.00000 0.00004 -0.00000 0.00004 3.14140 D97 -0.00046 0.00000 0.00002 0.00000 0.00003 -0.00043 D98 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D99 3.14050 0.00000 0.00007 0.00002 0.00008 3.14058 D100 -0.00072 0.00000 0.00005 0.00001 0.00005 -0.00067 D101 0.00002 -0.00000 0.00001 -0.00000 0.00001 0.00003 D102 -3.14126 -0.00000 0.00001 -0.00001 0.00000 -3.14126 D103 3.14124 0.00000 0.00004 0.00000 0.00004 3.14128 D104 -0.00004 0.00000 0.00003 0.00000 0.00003 -0.00001 D105 0.00032 -0.00000 -0.00002 0.00000 -0.00002 0.00029 D106 -3.14149 -0.00000 -0.00002 0.00000 -0.00002 -3.14151 D107 -3.14158 0.00000 -0.00002 0.00000 -0.00001 3.14159 D108 -0.00021 0.00000 -0.00001 0.00000 -0.00001 -0.00022 D109 -0.00022 -0.00000 -0.00000 -0.00000 -0.00001 -0.00023 D110 3.14140 0.00000 -0.00000 0.00000 0.00000 3.14140 D111 3.14158 -0.00000 -0.00001 -0.00000 -0.00001 3.14157 D112 0.00002 0.00000 -0.00001 0.00000 -0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000062 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.004338 0.000006 NO RMS Displacement 0.000790 0.000004 NO Predicted change in Energy=-1.840720D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.731879 5.276112 7.318615 2 9 0 -1.123448 7.882497 3.772081 3 9 0 3.836622 9.718095 3.962479 4 8 0 3.137686 5.677206 4.876986 5 1 0 3.374750 5.429555 3.957247 6 7 0 5.317863 7.406034 0.969426 7 7 0 4.494063 6.001204 2.518512 8 7 0 4.996889 7.111747 3.109977 9 7 0 2.017315 7.546940 8.471943 10 7 0 -0.449915 9.374481 15.436884 11 6 0 4.706912 6.227922 1.236637 12 6 0 5.478224 7.935271 2.169431 13 6 0 4.934157 7.258192 4.554874 14 6 0 3.530304 6.986574 5.059197 15 6 0 2.381620 8.045050 4.921075 16 6 0 1.044944 7.522132 4.566847 17 6 0 0.092047 8.350708 4.105925 18 6 0 0.285941 9.781016 4.194551 19 6 0 1.561808 10.219094 4.183747 20 6 0 2.591680 9.396403 4.385404 21 6 0 3.040169 7.614382 6.291584 22 6 0 2.290474 6.927406 7.363241 23 6 0 1.088966 5.482044 8.895135 24 6 0 1.333060 6.743276 9.357288 25 6 0 0.942527 7.293172 10.668586 26 6 0 0.253035 6.519801 11.609293 27 6 0 -0.107241 7.049682 12.835240 28 6 0 0.220233 8.374158 13.142427 29 6 0 0.909003 9.156913 12.211956 30 6 0 1.264133 8.616293 10.988097 31 6 0 -0.150635 8.927730 14.411868 32 1 0 4.411395 5.519310 0.476233 33 1 0 5.925701 8.890794 2.399422 34 1 0 0.837006 6.468730 4.694919 35 1 0 -0.576366 10.401990 4.431187 36 1 0 3.648078 8.418761 6.691735 37 1 0 0.578256 4.667612 9.386335 38 1 0 -0.008029 5.491483 11.388572 39 1 0 -0.641123 6.442454 13.556829 40 1 0 1.162729 10.183332 12.450341 41 1 0 1.797619 9.216266 10.261965 42 1 0 5.279872 8.254340 4.811158 43 1 0 5.594797 6.519836 5.015748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246336 0.000000 3 F 5.951873 5.292255 0.000000 4 O 2.845825 4.923555 4.201621 0.000000 5 H 3.744511 5.126890 4.313343 0.981555 0.000000 6 N 7.596581 7.040765 4.061781 4.796983 4.075443 7 N 5.585374 6.055339 4.041355 2.739915 1.910394 8 N 5.634046 6.204109 2.977588 2.938855 2.485754 9 N 2.562869 5.662659 5.325322 4.204147 5.168020 10 N 9.352173 11.779104 12.253751 11.749560 12.726844 11 C 6.837194 6.569566 4.513195 4.002237 3.132693 12 C 6.900748 6.793626 3.014688 4.231765 3.728204 13 C 4.671347 6.139797 2.758013 2.414660 2.476454 14 C 3.356334 4.910882 2.959362 1.379056 1.913844 15 C 3.719863 3.692169 2.415578 2.486015 2.959069 16 C 3.617833 2.337401 3.602912 2.807046 3.190374 17 C 4.739574 1.344657 3.989005 4.125296 4.396746 18 C 5.669627 2.401923 3.558813 5.043751 5.341560 19 C 5.855714 3.583260 2.339816 4.857234 5.126182 20 C 5.130281 4.058357 1.353599 3.791069 4.066006 21 C 2.869481 4.873961 3.238005 2.400677 3.214738 22 C 1.743786 5.046137 4.663014 2.908992 3.875566 23 C 1.714982 6.074754 7.058671 4.514517 5.441535 24 C 2.543190 6.206996 6.649912 4.946340 5.920710 25 C 3.989224 7.223389 7.695967 6.400992 7.377726 26 C 4.705705 8.073013 9.030223 7.372593 8.335919 27 C 6.079561 9.157900 10.069775 8.703278 9.673047 28 C 6.767551 9.478956 9.957704 9.170747 10.148360 29 C 6.299407 8.774195 8.771531 8.418859 9.386870 30 C 4.984044 7.636092 7.562471 7.035205 8.002678 31 C 8.197097 10.735173 11.212163 10.596836 11.574310 32 H 7.352356 6.861614 5.487629 4.584091 3.633200 33 H 7.406249 7.251991 2.737121 4.923261 4.573220 34 H 3.017767 2.587228 4.482470 2.439833 2.839751 35 H 6.319799 2.661121 4.490196 6.026318 6.368756 36 H 3.733770 5.619558 3.028639 3.327152 4.060479 37 H 2.444705 6.689628 8.095834 5.282441 6.154342 38 H 4.431503 8.060524 9.369762 7.234001 8.165269 39 H 6.775456 9.901902 11.082940 9.497614 10.454912 40 H 7.123156 9.264592 8.911226 9.031132 9.981187 41 H 4.918581 7.240868 6.640247 6.581696 7.521701 42 H 5.267393 6.497727 2.223917 3.351852 3.512558 43 H 4.666067 6.966949 3.798607 2.601283 2.690306 6 7 8 9 10 6 N 0.000000 7 N 2.247635 0.000000 8 N 2.184396 1.354980 0.000000 9 N 8.197636 6.630756 6.149629 0.000000 10 N 15.698706 14.237494 13.665294 7.611671 0.000000 11 C 1.353740 1.319056 2.091563 7.830926 15.431808 12 C 1.321294 2.197963 1.339590 7.200719 14.602721 13 C 3.608951 2.433202 1.453654 4.892317 12.324165 14 C 4.483028 2.890479 2.442540 3.774914 11.368404 15 C 4.964413 3.796319 3.315233 3.604094 10.971198 16 C 5.586837 4.290142 4.231874 4.024413 11.127601 17 C 6.167591 5.236201 5.156007 4.838886 11.390016 18 C 6.431346 5.899524 5.522167 5.126874 11.273721 19 C 5.687980 5.400160 4.754826 5.073117 11.462699 20 C 4.802347 4.316448 3.554068 4.522192 11.462416 21 C 5.792811 4.353415 3.768822 2.409304 9.945609 22 C 7.090490 5.402320 5.044693 1.299099 8.870265 23 C 9.187066 7.247451 7.169091 2.303198 7.766189 24 C 9.309894 7.570434 7.251780 1.377649 6.860301 25 C 10.640959 8.983668 8.579239 2.458619 5.385853 26 C 11.817134 10.044778 9.751560 3.743082 4.826364 27 C 13.052061 11.344875 10.983476 4.878460 3.505805 28 C 13.232727 11.694619 11.183031 5.072200 2.591192 29 C 12.202381 10.806203 10.185261 4.219961 3.506301 30 C 10.875257 9.434247 8.846576 2.835812 4.827474 31 C 14.591753 13.099225 12.550997 6.472194 1.157503 32 H 2.150500 2.099990 3.132932 8.589195 16.196164 33 H 2.149155 3.226995 2.128987 7.345538 14.520944 34 H 5.902196 4.281284 4.497793 4.101411 11.202203 35 H 7.463342 6.981010 6.605488 5.586252 11.054281 36 H 6.046373 4.896536 4.044326 2.566827 9.704873 37 H 10.040278 8.017419 8.055482 3.346271 7.734397 38 H 11.857033 9.960252 9.808649 4.102883 5.626879 39 H 13.959968 12.182335 11.889990 5.843222 3.488259 40 H 12.521579 11.279593 10.553569 4.848560 3.489168 41 H 10.100512 8.807298 8.112661 2.457457 5.644132 42 H 3.934459 3.309130 2.068723 4.954396 12.123993 43 H 4.151477 2.777910 2.083223 5.079232 12.380937 11 12 13 14 15 11 C 0.000000 12 C 2.092861 0.000000 13 C 3.481924 2.538658 0.000000 14 C 4.070863 3.611809 1.516219 0.000000 15 C 4.720596 4.143979 2.696052 1.568096 0.000000 16 C 5.116179 5.056902 3.898177 2.589642 1.478385 17 C 5.834039 5.738771 4.984092 3.819843 2.449497 18 C 6.396774 5.870919 5.300979 4.368342 2.816608 19 C 5.874231 4.961012 4.503045 3.884659 2.437665 20 C 4.942490 3.921426 3.176140 2.672506 1.468749 21 C 5.500254 4.799920 2.594267 1.467362 1.580334 22 C 6.622970 6.176829 3.871099 2.617117 2.687306 23 C 8.502851 8.397560 6.064492 4.789381 4.902358 24 C 8.808714 8.382632 6.024634 4.833287 4.740683 25 C 10.211122 9.655075 7.301493 6.185130 5.972452 26 C 11.292219 10.881965 8.498409 7.339082 7.182584 27 C 12.584870 12.072331 9.696578 8.585020 8.355788 28 C 12.902886 12.175621 9.859641 8.844239 8.507087 29 C 11.977510 11.100564 8.856518 7.921083 7.520757 30 C 10.613577 9.797512 7.529932 6.553119 6.195470 31 C 14.299351 13.510969 11.216184 10.236691 9.862382 32 H 1.080590 3.137181 4.464561 4.892110 5.500543 33 H 3.150937 1.079887 2.880021 4.054428 4.431087 34 H 5.195563 5.483588 4.174866 2.766716 2.218505 35 H 7.452585 6.917970 6.345442 5.378123 3.813769 36 H 5.973191 4.902493 2.750835 2.174905 2.208804 37 H 9.268114 9.315094 7.001999 5.728551 5.881985 38 H 11.217611 11.002893 8.616606 7.403789 7.352526 39 H 13.432596 13.013368 10.619998 9.481910 9.288785 40 H 12.407807 11.374287 9.225970 8.393669 7.921350 41 H 9.942371 8.982033 6.800207 5.919672 5.498900 42 H 4.148717 2.668309 1.085131 2.174796 2.907877 43 H 3.892973 3.180970 1.092712 2.117041 3.558054 16 17 18 19 20 16 C 0.000000 17 C 1.344247 0.000000 18 C 2.411897 1.446109 0.000000 19 C 2.772637 2.378469 1.349023 0.000000 20 C 2.436844 2.723922 2.345375 1.333463 0.000000 21 C 2.638967 3.743087 4.083824 3.662384 2.647691 22 C 3.118471 4.179591 4.711883 4.634150 3.879973 23 C 4.785183 5.670945 6.420397 6.697791 6.157763 24 C 4.861888 5.630343 6.080968 6.236919 5.774326 25 C 6.106892 6.701509 6.966606 7.141265 6.828006 26 C 7.157362 7.725197 8.100309 8.398594 8.119648 27 C 8.361643 8.827986 9.070628 9.363719 9.175567 28 C 8.657175 9.037442 9.058038 9.244542 9.129853 29 C 7.819123 8.186888 8.065761 8.124440 8.008976 30 C 6.517491 6.986316 6.961731 6.996911 6.779861 31 C 10.016464 10.324936 10.262176 10.450576 10.405284 32 H 5.663692 6.312546 7.000528 6.629764 5.798692 33 H 5.512962 6.102079 5.985138 4.898139 3.913497 34 H 1.081340 2.108013 3.394890 3.853811 3.427237 35 H 3.307663 2.181818 1.088659 2.160200 3.324127 36 H 3.477844 4.397318 4.404047 3.726087 2.718626 37 H 5.620813 6.456339 7.292939 7.671586 7.171099 38 H 7.195014 7.824457 8.380957 8.759235 8.429191 39 H 9.210228 9.669465 9.982870 10.342658 10.163261 40 H 8.321379 8.610119 8.311960 8.276299 8.228267 41 H 5.989239 6.446316 6.278345 6.164901 5.932702 42 H 4.304698 5.236426 5.258354 4.251812 2.951601 43 H 4.680520 5.870275 6.284394 5.535498 4.206030 21 22 23 24 25 21 C 0.000000 22 C 1.477305 0.000000 23 C 3.890057 2.424746 0.000000 24 C 3.615465 2.219632 1.365238 0.000000 25 C 4.864301 3.588321 2.539046 1.474586 0.000000 26 C 6.102807 4.727182 3.023636 2.507573 1.399440 27 C 7.283167 5.975513 4.405999 3.776838 2.419854 28 C 7.447372 6.306978 5.211383 4.269126 2.794661 29 C 6.478586 5.512640 4.953620 3.762260 2.420052 30 C 5.120095 4.128595 3.772889 2.484448 1.398631 31 C 8.822988 7.722917 6.621457 5.702803 4.228350 32 H 6.331500 7.342474 9.050847 9.478785 10.911630 33 H 5.010434 6.458272 8.786801 8.609070 9.785882 34 H 2.952251 3.072929 4.321904 4.696715 6.031213 35 H 4.930636 5.374798 6.848799 6.426397 7.132807 36 H 1.084759 2.125595 4.475303 3.907906 4.939868 37 H 4.931729 3.482996 1.079537 2.208835 2.944558 38 H 6.306941 4.852657 2.724099 2.737083 2.160560 39 H 8.228555 6.869495 5.064285 4.650165 3.402002 40 H 6.932141 6.144221 5.894663 4.629253 3.402377 41 H 4.458014 3.726176 4.039162 2.673936 2.143552 42 H 2.759977 4.148540 6.475198 6.207087 7.351589 43 H 3.058090 4.073744 6.035659 6.087799 7.361809 26 27 28 29 30 26 C 0.000000 27 C 1.383300 0.000000 28 C 2.406286 1.398513 0.000000 29 C 2.783497 2.421086 1.397457 0.000000 30 C 2.409041 2.783321 2.406137 1.384276 0.000000 31 C 3.716920 2.452489 1.433689 2.452543 3.717629 32 H 11.926356 13.247836 13.643624 12.775997 11.401572 33 H 11.073503 12.193949 12.175033 11.023788 9.776037 34 H 6.939178 8.215469 8.681674 7.983568 6.663224 35 H 8.202714 9.060142 8.979554 8.018536 7.040542 36 H 6.270147 7.329356 7.305035 6.206468 4.917412 37 H 2.911686 4.247247 5.289130 5.314824 4.316034 38 H 1.083657 2.128539 3.382001 3.867078 3.397531 39 H 2.144387 1.083719 2.155260 3.402920 3.867035 40 H 3.867346 3.403048 2.154158 1.083855 2.145706 41 H 3.387027 3.865789 3.390333 2.143742 1.082517 42 H 8.630895 9.739511 9.748043 8.642393 7.376432 43 H 8.485827 9.692184 9.918032 8.983109 7.669337 31 32 33 34 35 31 C 0.000000 32 H 15.054280 0.000000 33 H 13.461875 4.166375 0.000000 34 H 10.071802 5.610255 6.085271 0.000000 35 H 10.097955 8.022467 6.977726 4.187805 0.000000 36 H 8.619148 6.900865 4.882042 3.961316 5.185481 37 H 6.628413 9.736953 9.759476 5.031934 7.666142 38 H 4.579132 11.773327 11.294658 6.817190 8.534712 39 H 2.673625 14.052833 13.175935 8.984375 9.947837 40 H 2.673771 13.254667 11.197211 8.605286 8.208478 41 H 4.593543 10.782386 8.886314 6.282016 6.406225 42 H 11.050678 5.198674 2.576555 4.789673 6.249184 43 H 11.273642 4.796738 3.546280 4.768870 7.314102 36 37 38 39 40 36 H 0.000000 37 H 5.545791 0.000000 38 H 6.632975 2.243089 0.000000 39 H 8.332620 4.693609 2.450814 0.000000 40 H 6.515536 6.336633 4.950907 4.297950 0.000000 41 H 4.099604 4.789971 4.289944 4.949508 2.475337 42 H 2.495267 7.476767 8.880183 10.715777 8.889825 43 H 3.194458 6.906406 8.547635 10.575573 9.398809 41 42 43 41 H 0.000000 42 H 6.539318 0.000000 43 H 7.015133 1.774694 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): 0.3202354 0.0637725 0.0616350 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 2859.4255281392 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000209 -0.000273 0.000170 Rot= 1.000000 0.000005 -0.000008 -0.000016 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35811075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1150 221. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2456 1659. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942976 A.U. after 6 cycles NFock= 6 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 -0.000006674 -0.000007939 0.000002947 2 9 0.000004379 0.000001622 -0.000000054 3 9 0.000007285 -0.000003716 -0.000000290 4 8 0.000004181 -0.000015103 -0.000020226 5 1 -0.000005608 0.000004150 0.000014130 6 7 0.000005975 0.000009534 -0.000007982 7 7 -0.000001593 0.000006262 -0.000004621 8 7 -0.000006107 0.000006529 -0.000004251 9 7 -0.000000745 0.000004211 0.000001241 10 7 -0.000013261 0.000021983 0.000044349 11 6 -0.000004498 -0.000018929 0.000011037 12 6 0.000002719 -0.000001559 0.000006587 13 6 0.000006650 -0.000002297 -0.000002359 14 6 -0.000008267 0.000020384 0.000006833 15 6 0.000010210 -0.000013819 -0.000014635 16 6 0.000000415 0.000014975 0.000001747 17 6 -0.000008130 -0.000010940 -0.000004200 18 6 0.000004548 0.000007892 0.000005846 19 6 0.000005406 0.000003227 -0.000006970 20 6 -0.000007506 -0.000002970 0.000007245 21 6 0.000004035 -0.000001689 0.000009524 22 6 0.000003278 0.000003431 -0.000002448 23 6 0.000004221 0.000000565 -0.000005645 24 6 -0.000003797 -0.000001229 0.000001759 25 6 0.000000489 0.000001324 -0.000000385 26 6 -0.000001755 -0.000003298 -0.000007366 27 6 -0.000005005 0.000001660 0.000010717 28 6 -0.000000496 -0.000000822 -0.000002394 29 6 0.000001648 0.000009272 0.000002781 30 6 0.000001149 -0.000005949 0.000000209 31 6 0.000011750 -0.000027869 -0.000047017 32 1 0.000000061 0.000000531 0.000000337 33 1 -0.000000569 -0.000000446 0.000005823 34 1 0.000000784 -0.000000179 -0.000001922 35 1 0.000001908 -0.000000166 0.000001981 36 1 -0.000001856 -0.000000133 -0.000000046 37 1 0.000000217 0.000000899 -0.000001305 38 1 -0.000002932 0.000002851 0.000000434 39 1 -0.000000534 0.000000140 -0.000002876 40 1 -0.000000138 -0.000003089 -0.000000790 41 1 -0.000000278 -0.000000068 0.000000564 42 1 -0.000000719 0.000000292 0.000001740 43 1 -0.000000841 0.000000476 -0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047017 RMS 0.000008930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051306 RMS 0.000004727 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= -2.07D-08 DEPred=-1.84D-08 R= 1.13D+00 Trust test= 1.13D+00 RLast= 2.28D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00148 0.00245 0.00606 0.01045 0.01115 Eigenvalues --- 0.01450 0.01519 0.01568 0.01721 0.01803 Eigenvalues --- 0.01831 0.01852 0.01962 0.02094 0.02118 Eigenvalues --- 0.02125 0.02155 0.02170 0.02176 0.02207 Eigenvalues --- 0.02209 0.02229 0.02235 0.02239 0.02333 Eigenvalues --- 0.02395 0.02470 0.02511 0.02516 0.02539 Eigenvalues --- 0.02628 0.03002 0.03436 0.03589 0.04653 Eigenvalues --- 0.04938 0.05485 0.05733 0.06147 0.06544 Eigenvalues --- 0.08651 0.08878 0.09249 0.10978 0.12590 Eigenvalues --- 0.13147 0.15533 0.15853 0.15985 0.15999 Eigenvalues --- 0.16000 0.16006 0.16014 0.16054 0.16144 Eigenvalues --- 0.16661 0.17786 0.17998 0.20334 0.21168 Eigenvalues --- 0.22043 0.22756 0.22961 0.23107 0.23461 Eigenvalues --- 0.23990 0.24051 0.24294 0.24795 0.24994 Eigenvalues --- 0.25012 0.25216 0.25841 0.25939 0.27830 Eigenvalues --- 0.29175 0.30161 0.31192 0.31556 0.32669 Eigenvalues --- 0.33266 0.33557 0.34443 0.35001 0.35096 Eigenvalues --- 0.35246 0.35296 0.35310 0.35416 0.35472 Eigenvalues --- 0.35476 0.35549 0.35662 0.35806 0.35920 Eigenvalues --- 0.35967 0.36144 0.36297 0.40364 0.42169 Eigenvalues --- 0.42740 0.43063 0.45718 0.46060 0.46535 Eigenvalues --- 0.46933 0.47822 0.48275 0.49261 0.49842 Eigenvalues --- 0.50346 0.51190 0.51965 0.52419 0.54554 Eigenvalues --- 0.55376 0.56264 0.58432 0.59904 0.64589 Eigenvalues --- 0.65228 0.69762 1.38336 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-2.31234746D-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. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.95647 -0.95647 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00074023 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00001 -0.00001 0.00002 0.00001 3.29529 R2 3.24085 -0.00000 0.00001 -0.00001 -0.00000 3.24084 R3 2.54103 -0.00000 -0.00003 0.00000 -0.00003 2.54100 R4 2.55793 0.00000 0.00003 -0.00000 0.00003 2.55796 R5 1.85487 -0.00002 0.00003 -0.00003 -0.00000 1.85487 R6 2.60604 0.00001 -0.00003 0.00003 -0.00001 2.60603 R7 2.55820 0.00002 -0.00003 0.00003 0.00000 2.55820 R8 2.49688 0.00001 -0.00004 0.00001 -0.00002 2.49686 R9 2.56054 -0.00000 0.00002 -0.00001 0.00001 2.56055 R10 2.49266 -0.00001 0.00001 -0.00002 -0.00000 2.49265 R11 2.53146 -0.00001 0.00004 -0.00002 0.00002 2.53148 R12 2.74701 -0.00000 0.00000 -0.00001 -0.00001 2.74700 R13 2.45494 0.00000 0.00000 0.00000 0.00000 2.45494 R14 2.60338 0.00000 0.00001 0.00000 0.00001 2.60339 R15 2.18736 0.00005 0.00001 0.00002 0.00003 2.18740 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 -0.00000 0.00000 -0.00000 2.04069 R18 2.86524 -0.00000 0.00004 -0.00002 0.00002 2.86526 R19 2.05060 0.00000 -0.00000 0.00000 -0.00000 2.05060 R20 2.06493 -0.00000 -0.00001 -0.00000 -0.00001 2.06492 R21 2.96327 -0.00002 0.00001 -0.00004 -0.00004 2.96324 R22 2.77291 -0.00000 0.00000 -0.00001 -0.00001 2.77290 R23 2.79374 -0.00000 0.00000 -0.00001 -0.00000 2.79374 R24 2.77553 -0.00001 -0.00004 0.00000 -0.00004 2.77550 R25 2.98640 0.00001 0.00004 0.00002 0.00005 2.98645 R26 2.54026 -0.00000 0.00001 -0.00001 0.00000 2.54026 R27 2.04344 0.00000 -0.00001 0.00000 -0.00000 2.04343 R28 2.73275 0.00001 0.00000 0.00001 0.00001 2.73276 R29 2.54928 0.00000 0.00001 -0.00000 0.00001 2.54929 R30 2.05727 -0.00000 0.00000 -0.00000 0.00000 2.05727 R31 2.51988 -0.00000 0.00001 -0.00000 0.00001 2.51989 R32 2.79170 -0.00000 0.00000 -0.00001 -0.00001 2.79169 R33 2.04990 -0.00000 -0.00001 -0.00000 -0.00001 2.04989 R34 2.57993 0.00000 0.00000 0.00000 0.00000 2.57993 R35 2.04003 -0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64456 0.00000 0.00000 -0.00000 0.00000 2.64456 R38 2.64303 -0.00000 0.00002 -0.00001 0.00002 2.64305 R39 2.61406 0.00001 -0.00002 0.00001 -0.00001 2.61405 R40 2.04781 -0.00000 -0.00000 -0.00000 -0.00001 2.04781 R41 2.64281 -0.00000 0.00002 -0.00001 0.00001 2.64282 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70928 -0.00000 -0.00000 -0.00001 -0.00001 2.70927 R45 2.61590 0.00000 -0.00002 0.00001 -0.00001 2.61589 R46 2.04819 -0.00000 0.00001 -0.00001 0.00000 2.04819 R47 2.04566 -0.00000 -0.00001 0.00000 -0.00001 2.04566 A1 1.55365 -0.00000 0.00002 -0.00001 0.00000 1.55365 A2 1.86983 0.00000 0.00001 -0.00002 -0.00000 1.86983 A3 1.79680 -0.00000 0.00003 -0.00000 0.00002 1.79682 A4 1.79615 0.00000 0.00001 -0.00001 0.00001 1.79616 A5 1.90786 0.00000 -0.00003 0.00003 -0.00001 1.90785 A6 2.09490 -0.00001 -0.00001 -0.00001 -0.00002 2.09488 A7 2.28030 0.00000 0.00004 -0.00001 0.00003 2.28033 A8 1.95487 -0.00000 0.00000 -0.00001 -0.00001 1.95486 A9 1.99789 -0.00000 -0.00001 -0.00000 -0.00001 1.99788 A10 2.15941 0.00000 0.00003 -0.00001 0.00003 2.15944 A11 2.12588 0.00000 -0.00002 0.00001 -0.00001 2.12587 A12 1.92604 -0.00000 0.00001 -0.00002 -0.00001 1.92603 A13 2.21197 0.00001 0.00001 0.00003 0.00003 2.21200 A14 2.14518 -0.00000 -0.00001 -0.00001 -0.00002 2.14515 A15 1.93106 -0.00001 0.00003 -0.00005 -0.00002 1.93104 A16 1.88966 0.00000 0.00000 0.00001 0.00002 1.88968 A17 1.90188 0.00000 0.00001 0.00000 0.00001 1.90189 A18 1.96154 0.00000 0.00000 0.00000 0.00001 1.96155 A19 1.87386 0.00000 -0.00005 0.00002 -0.00002 1.87384 A20 1.90506 -0.00000 0.00001 0.00001 0.00001 1.90507 A21 1.97115 0.00000 0.00002 -0.00001 0.00001 1.97116 A22 2.00502 0.00000 -0.00002 0.00003 0.00001 2.00503 A23 2.00656 0.00000 0.00001 -0.00001 0.00000 2.00656 A24 2.12707 -0.00001 -0.00001 -0.00002 -0.00003 2.12704 A25 2.10828 -0.00000 -0.00002 0.00001 -0.00001 2.10828 A26 2.03160 0.00001 -0.00000 0.00004 0.00003 2.03163 A27 2.15126 -0.00001 0.00005 -0.00003 0.00002 2.15128 A28 1.94697 0.00000 0.00001 -0.00000 0.00000 1.94697 A29 2.08079 0.00000 -0.00002 0.00000 -0.00001 2.08078 A30 2.10299 -0.00000 -0.00004 0.00000 -0.00004 2.10295 A31 2.10024 0.00000 -0.00002 0.00002 -0.00001 2.10024 A32 2.08295 -0.00000 0.00000 -0.00001 -0.00000 2.08295 A33 2.09990 -0.00000 0.00002 -0.00001 0.00001 2.09991 A34 2.10747 0.00000 0.00003 -0.00000 0.00003 2.10750 A35 2.07238 0.00000 -0.00004 0.00003 -0.00002 2.07236 A36 2.08701 -0.00001 0.00002 -0.00003 -0.00001 2.08700 A37 2.03477 0.00000 0.00003 -0.00001 0.00002 2.03479 A38 2.06155 -0.00000 -0.00005 0.00001 -0.00004 2.06151 A39 2.17200 0.00000 0.00003 -0.00000 0.00003 2.17203 A40 2.12808 -0.00000 -0.00004 0.00000 -0.00004 2.12804 A41 2.05347 -0.00001 0.00000 -0.00002 -0.00002 2.05345 A42 2.11351 0.00000 -0.00003 0.00001 -0.00001 2.11349 A43 2.10870 0.00000 0.00003 0.00000 0.00003 2.10874 A44 2.18928 0.00001 -0.00001 0.00000 -0.00001 2.18927 A45 2.02627 -0.00000 0.00002 0.00000 0.00002 2.02629 A46 2.14641 0.00001 0.00003 -0.00000 0.00003 2.14644 A47 1.92982 -0.00000 0.00004 -0.00001 0.00002 1.92984 A48 1.94081 -0.00000 -0.00004 0.00002 -0.00002 1.94078 A49 1.98896 0.00000 -0.00001 0.00001 -0.00000 1.98896 A50 2.19488 0.00000 0.00001 -0.00001 0.00000 2.19488 A51 2.09906 -0.00000 0.00000 -0.00000 0.00000 2.09906 A52 1.93380 0.00000 -0.00002 0.00002 -0.00000 1.93380 A53 2.10022 -0.00000 0.00004 -0.00002 0.00002 2.10024 A54 2.24915 -0.00000 -0.00002 -0.00000 -0.00002 2.24913 A55 1.99344 -0.00000 0.00001 -0.00001 0.00001 1.99345 A56 2.07771 0.00000 0.00000 -0.00000 0.00000 2.07771 A57 2.21203 0.00000 -0.00001 0.00001 -0.00001 2.21202 A58 2.12019 0.00000 -0.00001 0.00000 -0.00000 2.12018 A59 2.08867 -0.00000 -0.00000 -0.00000 -0.00000 2.08867 A60 2.07433 -0.00000 0.00001 -0.00000 0.00001 2.07434 A61 2.10874 0.00000 -0.00001 0.00000 -0.00000 2.10874 A62 2.10155 0.00000 -0.00000 0.00001 0.00000 2.10156 A63 2.07289 -0.00000 0.00001 -0.00001 0.00000 2.07289 A64 2.09031 -0.00000 -0.00000 -0.00000 -0.00001 2.09030 A65 2.09876 -0.00000 0.00001 -0.00001 0.00000 2.09876 A66 2.09411 0.00000 -0.00001 0.00001 0.00000 2.09412 A67 2.09397 0.00000 0.00000 0.00001 0.00001 2.09399 A68 2.09392 -0.00000 -0.00001 -0.00000 -0.00001 2.09391 A69 2.09529 0.00000 0.00000 -0.00000 0.00000 2.09529 A70 2.09020 -0.00000 0.00000 -0.00001 -0.00001 2.09019 A71 2.09368 0.00000 -0.00001 0.00001 0.00000 2.09368 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09931 A73 2.10882 0.00000 -0.00001 0.00001 -0.00000 2.10882 A74 2.07647 -0.00000 -0.00001 0.00000 -0.00001 2.07647 A75 2.09789 -0.00000 0.00002 -0.00001 0.00001 2.09790 A76 3.14148 0.00001 -0.00001 0.00005 0.00004 3.14152 A77 3.14184 -0.00000 0.00009 -0.00011 -0.00002 3.14182 D1 0.00919 0.00000 0.00007 -0.00013 -0.00006 0.00913 D2 3.12510 0.00000 0.00004 -0.00005 -0.00001 3.12509 D3 -0.00790 0.00000 -0.00007 0.00014 0.00007 -0.00782 D4 3.13934 0.00000 0.00007 0.00006 0.00013 3.13947 D5 -0.81295 0.00000 0.00015 -0.00005 0.00011 -0.81285 D6 1.73387 -0.00001 0.00014 -0.00007 0.00007 1.73395 D7 2.95477 0.00000 0.00015 -0.00004 0.00011 2.95488 D8 -0.00823 0.00000 -0.00005 0.00003 -0.00001 -0.00824 D9 3.13399 -0.00000 -0.00001 -0.00001 -0.00002 3.13398 D10 0.00773 -0.00000 0.00006 -0.00001 0.00005 0.00777 D11 -3.13187 -0.00000 -0.00002 0.00000 -0.00002 -3.13189 D12 -0.00008 0.00000 0.00002 0.00003 0.00005 -0.00003 D13 3.12621 0.00000 -0.00010 0.00012 0.00002 3.12623 D14 0.00526 -0.00000 0.00002 -0.00004 -0.00003 0.00523 D15 -3.13695 -0.00000 -0.00002 -0.00000 -0.00002 -3.13697 D16 -0.00509 -0.00000 -0.00005 -0.00002 -0.00006 -0.00516 D17 3.13460 -0.00000 0.00003 -0.00003 0.00000 3.13460 D18 -3.12922 -0.00000 0.00008 -0.00011 -0.00002 -3.12925 D19 0.01047 -0.00000 0.00016 -0.00012 0.00004 0.01051 D20 -0.87128 -0.00000 -0.00012 0.00003 -0.00009 -0.87137 D21 -3.02800 0.00000 -0.00014 0.00005 -0.00009 -3.02809 D22 1.18510 -0.00000 -0.00015 0.00003 -0.00012 1.18497 D23 2.25128 0.00000 -0.00026 0.00013 -0.00013 2.25115 D24 0.09456 0.00000 -0.00028 0.00015 -0.00014 0.09442 D25 -1.97553 -0.00000 -0.00030 0.00013 -0.00017 -1.97570 D26 -0.00777 -0.00000 -0.00005 0.00008 0.00003 -0.00775 D27 -3.12524 -0.00000 -0.00003 0.00001 -0.00002 -3.12526 D28 0.00148 0.00000 -0.00000 0.00004 0.00003 0.00151 D29 -3.14037 0.00000 -0.00004 -0.00001 -0.00005 -3.14042 D30 1.14993 -0.00000 -0.00008 0.00007 -0.00001 1.14992 D31 -1.34996 0.00000 -0.00006 0.00007 0.00001 -1.34995 D32 -2.65844 0.00000 -0.00007 0.00005 -0.00001 -2.65845 D33 -3.01856 -0.00000 -0.00006 0.00006 -0.00000 -3.01856 D34 0.76474 0.00000 -0.00004 0.00006 0.00002 0.76476 D35 -0.54374 -0.00000 -0.00004 0.00004 -0.00000 -0.54374 D36 -0.92351 -0.00000 -0.00008 0.00008 0.00000 -0.92351 D37 2.85978 0.00000 -0.00006 0.00008 0.00002 2.85980 D38 1.55130 0.00000 -0.00007 0.00006 -0.00000 1.55130 D39 -0.03826 0.00000 0.00004 0.00000 0.00004 -0.03821 D40 -2.56362 0.00000 -0.00006 0.00000 -0.00006 -2.56367 D41 2.45028 -0.00000 0.00004 -0.00002 0.00002 2.45030 D42 -0.07509 -0.00000 -0.00006 -0.00001 -0.00008 -0.07516 D43 0.10056 -0.00000 0.00006 -0.00006 -0.00000 0.10056 D44 2.67382 -0.00000 -0.00001 -0.00002 -0.00003 2.67379 D45 -2.36171 -0.00000 0.00004 -0.00004 -0.00000 -2.36172 D46 0.21154 -0.00000 -0.00003 0.00000 -0.00003 0.21151 D47 -2.85239 0.00000 -0.00011 0.00000 -0.00011 -2.85250 D48 0.30367 0.00000 -0.00007 -0.00003 -0.00011 0.30356 D49 -0.25721 -0.00000 -0.00001 -0.00001 -0.00001 -0.25723 D50 2.89884 -0.00000 0.00003 -0.00004 -0.00001 2.89883 D51 2.32212 -0.00000 -0.00010 -0.00001 -0.00011 2.32201 D52 -0.80501 -0.00000 -0.00006 -0.00005 -0.00011 -0.80512 D53 0.03021 0.00000 0.00012 0.00004 0.00016 0.03037 D54 3.04191 0.00000 0.00016 -0.00003 0.00013 3.04204 D55 -2.52110 0.00000 0.00002 0.00003 0.00005 -2.52105 D56 0.49060 0.00000 0.00007 -0.00004 0.00003 0.49063 D57 1.19086 0.00000 0.00011 0.00003 0.00014 1.19100 D58 -2.08063 0.00000 0.00015 -0.00004 0.00011 -2.08051 D59 -0.21511 0.00000 0.00003 0.00005 0.00008 -0.21503 D60 -2.56690 0.00000 0.00002 0.00005 0.00006 -2.56683 D61 2.31338 0.00000 -0.00006 0.00005 -0.00001 2.31337 D62 -0.03840 0.00000 -0.00007 0.00004 -0.00003 -0.03843 D63 3.13312 0.00000 0.00001 -0.00002 -0.00001 3.13311 D64 -0.20404 0.00000 0.00003 -0.00001 0.00002 -0.20402 D65 -0.02308 0.00000 -0.00003 0.00002 -0.00001 -0.02309 D66 2.92295 0.00000 -0.00001 0.00003 0.00001 2.92297 D67 -2.84919 0.00000 -0.00006 0.00008 0.00002 -2.84917 D68 0.46847 0.00000 -0.00012 0.00008 -0.00004 0.46843 D69 0.48404 0.00000 -0.00009 0.00008 -0.00001 0.48402 D70 -2.48149 0.00000 -0.00014 0.00007 -0.00007 -2.48156 D71 -0.25683 -0.00000 0.00015 -0.00013 0.00001 -0.25682 D72 2.69631 -0.00000 0.00020 -0.00012 0.00007 2.69639 D73 2.76711 0.00000 -0.00009 0.00004 -0.00005 2.76707 D74 -0.24009 0.00000 -0.00014 0.00012 -0.00002 -0.24011 D75 -0.09074 0.00000 -0.00038 0.00001 -0.00037 -0.09111 D76 3.02368 0.00000 -0.00041 0.00009 -0.00032 3.02337 D77 1.24836 -0.00000 -0.00037 -0.00002 -0.00040 1.24796 D78 -1.92041 -0.00000 -0.00040 0.00006 -0.00034 -1.92075 D79 -2.68729 -0.00000 -0.00033 -0.00003 -0.00036 -2.68765 D80 0.42713 -0.00000 -0.00036 0.00005 -0.00031 0.42682 D81 0.00547 -0.00000 0.00006 -0.00013 -0.00008 0.00539 D82 -3.13585 0.00000 0.00009 -0.00008 0.00001 -3.13584 D83 3.14080 -0.00000 -0.00010 -0.00004 -0.00013 3.14067 D84 -0.00052 -0.00000 -0.00006 0.00002 -0.00004 -0.00056 D85 -3.13526 -0.00000 -0.00084 -0.00010 -0.00095 -3.13620 D86 0.00635 -0.00000 -0.00085 -0.00010 -0.00096 0.00540 D87 0.00605 -0.00000 -0.00088 -0.00016 -0.00104 0.00501 D88 -3.13553 -0.00000 -0.00089 -0.00016 -0.00105 -3.13658 D89 -3.14109 -0.00000 -0.00006 -0.00000 -0.00006 -3.14115 D90 0.00110 -0.00000 -0.00012 -0.00001 -0.00013 0.00097 D91 0.00049 -0.00000 -0.00005 -0.00000 -0.00006 0.00043 D92 -3.14051 -0.00000 -0.00011 -0.00001 -0.00012 -3.14063 D93 3.14142 0.00000 0.00005 0.00000 0.00005 3.14147 D94 -0.00021 0.00000 0.00004 0.00000 0.00005 -0.00016 D95 -0.00016 0.00000 0.00004 0.00000 0.00004 -0.00011 D96 3.14140 0.00000 0.00003 0.00000 0.00004 3.14144 D97 -0.00043 0.00000 0.00003 0.00000 0.00003 -0.00040 D98 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14150 D99 3.14058 0.00000 0.00008 0.00001 0.00009 3.14067 D100 -0.00067 0.00000 0.00005 0.00001 0.00006 -0.00061 D101 0.00003 0.00000 0.00001 0.00000 0.00001 0.00005 D102 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D103 3.14128 0.00000 0.00004 0.00000 0.00004 3.14133 D104 -0.00001 0.00000 0.00003 0.00000 0.00003 0.00002 D105 0.00029 -0.00000 -0.00002 -0.00000 -0.00002 0.00027 D106 -3.14151 -0.00000 -0.00001 -0.00000 -0.00002 -3.14152 D107 3.14159 -0.00000 -0.00001 -0.00000 -0.00001 3.14157 D108 -0.00022 0.00000 -0.00001 0.00000 -0.00001 -0.00022 D109 -0.00023 -0.00000 -0.00001 0.00000 -0.00001 -0.00023 D110 3.14140 0.00000 0.00000 -0.00000 0.00000 3.14140 D111 3.14157 -0.00000 -0.00001 -0.00000 -0.00001 3.14156 D112 0.00002 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 Item Value Threshold Converged? Maximum Force 0.000051 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.004172 0.000006 NO RMS Displacement 0.000740 0.000004 NO Predicted change in Energy=-1.156176D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.731532 5.276369 7.318467 2 9 0 -1.123547 7.881820 3.771635 3 9 0 3.836205 9.718160 3.962157 4 8 0 3.137928 5.677299 4.877166 5 1 0 3.375219 5.429549 3.957513 6 7 0 5.318013 7.405993 0.969584 7 7 0 4.494531 6.001183 2.518843 8 7 0 4.997000 7.111976 3.110158 9 7 0 2.017157 7.547118 8.471915 10 7 0 -0.449142 9.374196 15.437305 11 6 0 4.707405 6.227735 1.236944 12 6 0 5.478111 7.935507 2.169488 13 6 0 4.934125 7.258610 4.555023 14 6 0 3.530266 6.986765 5.059247 15 6 0 2.381419 8.044999 4.920835 16 6 0 1.044856 7.521828 4.566564 17 6 0 0.091844 8.350217 4.105537 18 6 0 0.285513 9.780569 4.194074 19 6 0 1.561307 10.218871 4.183314 20 6 0 2.591281 9.396329 4.385082 21 6 0 3.039896 7.614628 6.291505 22 6 0 2.290240 6.927627 7.363169 23 6 0 1.088767 5.482218 8.895057 24 6 0 1.332904 6.743430 9.357246 25 6 0 0.942504 7.293248 10.668617 26 6 0 0.252038 6.520191 11.608871 27 6 0 -0.108030 7.049968 12.834919 28 6 0 0.220615 8.374033 13.142650 29 6 0 0.910322 9.156490 12.212619 30 6 0 1.265245 8.615974 10.988662 31 6 0 -0.150035 8.927486 14.412201 32 1 0 4.412156 5.518889 0.476656 33 1 0 5.925284 8.891199 2.399368 34 1 0 0.837096 6.468400 4.694695 35 1 0 -0.576942 10.401396 4.430560 36 1 0 3.647603 8.419162 6.691644 37 1 0 0.578147 4.667760 9.386299 38 1 0 -0.010008 5.492224 11.387689 39 1 0 -0.642674 6.442994 13.556155 40 1 0 1.164937 10.182591 12.451429 41 1 0 1.799451 9.215700 10.262860 42 1 0 5.279615 8.254858 4.811213 43 1 0 5.594846 6.520440 5.016064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245938 0.000000 3 F 5.951804 5.292219 0.000000 4 O 2.845812 4.923645 4.201594 0.000000 5 H 3.744487 5.127093 4.313318 0.981554 0.000000 6 N 7.596477 7.040710 4.061694 4.796910 4.075353 7 N 5.585330 6.055501 4.041344 2.739883 1.910340 8 N 5.634057 6.204137 2.977506 2.938837 2.485709 9 N 2.562873 5.662921 5.325437 4.204113 5.168002 10 N 9.352168 11.780062 12.254041 11.749496 12.726806 11 C 6.837093 6.569677 4.513185 4.002180 3.132621 12 C 6.900714 6.793500 3.014526 4.231723 3.728138 13 C 4.671456 6.139827 2.757953 2.414672 2.476423 14 C 3.356334 4.910911 2.959345 1.379052 1.913839 15 C 3.719718 3.692164 2.415561 2.486004 2.959088 16 C 3.617538 2.337408 3.602890 2.807082 3.190480 17 C 4.739202 1.344641 3.988993 4.125352 4.396904 18 C 5.669269 2.401905 3.558805 5.043779 5.341687 19 C 5.855466 3.583257 2.339825 4.857266 5.126292 20 C 5.130106 4.058325 1.353616 3.791062 4.066044 21 C 2.869481 4.873951 3.238027 2.400669 3.214737 22 C 1.743790 5.046142 4.663043 2.908970 3.875552 23 C 1.714979 6.074692 7.058691 4.514484 5.441505 24 C 2.543185 6.207184 6.650001 4.946298 5.920679 25 C 3.989219 7.223804 7.696123 6.400944 7.377695 26 C 4.705694 8.072703 9.030254 7.372563 8.335888 27 C 6.079546 9.157858 10.069863 8.703235 9.673010 28 C 6.767532 9.479713 9.957943 9.170677 10.148313 29 C 6.299400 8.775626 8.771909 8.418781 9.386830 30 C 4.984046 7.637459 7.562832 7.035136 8.002646 31 C 8.197073 10.736050 11.212435 10.596759 11.574259 32 H 7.352206 6.861803 5.487651 4.584019 3.633123 33 H 7.406220 7.251757 2.736864 4.923209 4.573147 34 H 3.017471 2.587261 4.482433 2.439870 2.839845 35 H 6.319411 2.661056 4.490220 6.026343 6.368879 36 H 3.733816 5.619525 3.028707 3.327148 4.060474 37 H 2.444715 6.689574 8.095851 5.282418 6.154320 38 H 4.431492 8.059430 9.369654 7.233994 8.165243 39 H 6.775442 9.901429 11.082955 9.497584 10.454878 40 H 7.123155 9.266582 8.911740 9.031048 9.981151 41 H 4.918576 7.242869 6.640759 6.581603 7.521660 42 H 5.267506 6.497720 2.223866 3.351863 3.512535 43 H 4.666259 6.966977 3.798547 2.601275 2.690227 6 7 8 9 10 6 N 0.000000 7 N 2.247624 0.000000 8 N 2.184388 1.354987 0.000000 9 N 8.197593 6.630713 6.149573 0.000000 10 N 15.698689 14.237407 13.665162 7.611669 0.000000 11 C 1.353742 1.319054 2.091573 7.830900 15.431799 12 C 1.321282 2.197973 1.339601 7.200668 14.602640 13 C 3.608943 2.433186 1.453647 4.892236 12.323932 14 C 4.482982 2.890472 2.442526 3.774890 11.368360 15 C 4.964302 3.796313 3.315169 3.604267 10.971553 16 C 5.586730 4.290196 4.231848 4.024646 11.128176 17 C 6.167544 5.236336 5.156024 4.839117 11.390793 18 C 6.431329 5.899660 5.522171 5.127067 11.274533 19 C 5.687985 5.400292 4.754833 5.073279 11.463319 20 C 4.802304 4.316506 3.554037 4.522323 11.462822 21 C 5.792771 4.353407 3.768804 2.409302 9.945607 22 C 7.090428 5.402285 5.044664 1.299100 8.870264 23 C 9.186977 7.247390 7.169062 2.303208 7.766187 24 C 9.309831 7.570374 7.251726 1.377653 6.860301 25 C 10.640913 8.983604 8.579167 2.458624 5.385852 26 C 11.817071 10.044736 9.751563 3.743089 4.826376 27 C 13.052006 11.344820 10.983449 4.878461 3.505824 28 C 13.232690 11.694531 11.182912 5.072191 2.591204 29 C 12.202369 10.806101 10.185076 4.219957 3.506299 30 C 10.875242 9.434154 8.846402 2.835814 4.827468 31 C 14.591725 13.099130 12.550865 6.472182 1.157520 32 H 2.150515 2.099981 3.132938 8.589173 16.196191 33 H 2.149162 3.226998 2.128983 7.345463 14.520826 34 H 5.902046 4.281292 4.497750 4.101654 11.202755 35 H 7.463329 6.981145 6.605496 5.586484 11.055311 36 H 6.046383 4.896547 4.044335 2.566745 9.704741 37 H 10.040187 8.017359 8.055458 3.346274 7.734373 38 H 11.856948 9.960238 9.808733 4.102892 5.626893 39 H 13.959904 12.182296 11.890009 5.843226 3.488284 40 H 12.521594 11.279479 10.553328 4.848560 3.489155 41 H 10.100509 8.807177 8.112404 2.457447 5.644128 42 H 3.934483 3.309134 2.068728 4.954318 12.123753 43 H 4.151487 2.777847 2.083222 5.079058 12.380467 11 12 13 14 15 11 C 0.000000 12 C 2.092872 0.000000 13 C 3.481918 2.538679 0.000000 14 C 4.070845 3.611774 1.516232 0.000000 15 C 4.720562 4.143838 2.696022 1.568077 0.000000 16 C 5.116181 5.056763 3.898183 2.589651 1.478383 17 C 5.834137 5.738653 4.984108 3.819858 2.449495 18 C 6.396903 5.870798 5.300957 4.368328 2.816595 19 C 5.874367 4.960906 4.503022 3.884658 2.437671 20 C 4.942543 3.921306 3.176104 2.672487 1.468729 21 C 5.500241 4.799883 2.594267 1.467357 1.580363 22 C 6.622927 6.176784 3.871092 2.617101 2.687346 23 C 8.502765 8.397514 6.064506 4.789365 4.902371 24 C 8.808660 8.382580 6.024578 4.833261 4.740802 25 C 10.211084 9.655020 7.301388 6.185102 5.972655 26 C 11.292151 10.881953 8.498468 7.339077 7.182557 27 C 12.584812 12.072305 9.696573 8.585003 8.355847 28 C 12.902856 12.175543 9.859446 8.844191 8.507384 29 C 11.977516 11.100449 8.856168 7.921020 7.521281 30 C 10.613583 9.797402 7.529596 6.553061 6.195997 31 C 14.299327 13.510887 11.215961 10.236638 9.862711 32 H 1.080589 3.137194 4.464545 4.892088 5.500531 33 H 3.150952 1.079887 2.880034 4.054372 4.430895 34 H 5.195503 5.483438 4.174876 2.766725 2.218499 35 H 7.452714 6.917855 6.345428 5.378115 3.813775 36 H 5.973213 4.902507 2.750848 2.174914 2.208843 37 H 9.268025 9.315051 7.002019 5.728541 5.881999 38 H 11.217512 11.002922 8.616837 7.403808 7.352264 39 H 13.432522 13.013370 10.620089 9.481908 9.288720 40 H 12.407846 11.374145 9.225490 8.393596 7.922057 41 H 9.942398 8.981875 6.799689 5.919583 5.499678 42 H 4.148741 2.668351 1.085130 2.174811 2.907851 43 H 3.892939 3.181044 1.092706 2.117030 3.558014 16 17 18 19 20 16 C 0.000000 17 C 1.344250 0.000000 18 C 2.411900 1.446116 0.000000 19 C 2.772660 2.378495 1.349028 0.000000 20 C 2.436826 2.723909 2.345355 1.333466 0.000000 21 C 2.638981 3.743068 4.083765 3.662345 2.647671 22 C 3.118503 4.179579 4.711833 4.634124 3.879964 23 C 4.785163 5.670871 6.420302 6.697738 6.157734 24 C 4.862048 5.630492 6.081084 6.237021 5.774409 25 C 6.107191 6.701853 6.966930 7.141522 6.828194 26 C 7.157229 7.724939 8.100025 8.398412 8.119566 27 C 8.361668 8.827950 9.070571 9.363701 9.175589 28 C 8.657649 9.038062 9.058673 9.245030 9.130178 29 C 7.819999 8.188087 8.067027 8.125403 8.009587 30 C 6.518364 6.987482 6.962943 6.997835 6.780457 31 C 10.016996 10.325651 10.262922 10.451148 10.405659 32 H 5.663728 6.312709 7.000735 6.629969 5.798786 33 H 5.512758 6.101861 5.984895 4.897905 3.913284 34 H 1.081338 2.108019 3.394897 3.853833 3.427214 35 H 3.307664 2.181800 1.088661 2.160222 3.324134 36 H 3.477854 4.397286 4.403968 3.726030 2.718621 37 H 5.620798 6.456271 7.292849 7.671538 7.171070 38 H 7.194427 7.823569 8.380055 8.758609 8.428834 39 H 9.210016 9.669085 9.982460 10.342385 10.163132 40 H 8.322571 8.611797 8.313779 8.277690 8.229133 41 H 5.990526 6.448070 6.280226 6.166355 5.933624 42 H 4.304692 5.236415 5.258298 4.251754 2.951556 43 H 4.680518 5.870280 6.284356 5.535459 4.205982 21 22 23 24 25 21 C 0.000000 22 C 1.477301 0.000000 23 C 3.890059 2.424753 0.000000 24 C 3.615463 2.219631 1.365239 0.000000 25 C 4.864303 3.588323 2.539043 1.474587 0.000000 26 C 6.102812 4.727183 3.023622 2.507573 1.399442 27 C 7.283168 5.975510 4.405982 3.776833 2.419849 28 C 7.447363 6.306968 5.211365 4.269114 2.794648 29 C 6.478581 5.512638 4.953619 3.762259 2.420052 30 C 5.120094 4.128599 3.772897 2.484455 1.398640 31 C 8.822978 7.722903 6.621434 5.702787 4.228332 32 H 6.331484 7.342419 9.050731 9.478721 10.911595 33 H 5.010372 6.458210 8.786753 8.609003 9.785807 34 H 2.952282 3.072991 4.321913 4.696898 6.031520 35 H 4.930589 5.374756 6.848696 6.426544 7.133208 36 H 1.084755 2.125572 4.475300 3.907857 4.939793 37 H 4.931733 3.483004 1.079534 2.208825 2.944534 38 H 6.306949 4.852657 2.724082 2.737084 2.160562 39 H 8.228559 6.869493 5.064269 4.650163 3.401999 40 H 6.932140 6.144225 5.894667 4.629256 3.402381 41 H 4.458003 3.726172 4.039164 2.673934 2.143553 42 H 2.759982 4.148540 6.475224 6.207041 7.351490 43 H 3.058067 4.073711 6.035664 6.087670 7.361581 26 27 28 29 30 26 C 0.000000 27 C 1.383296 0.000000 28 C 2.406283 1.398518 0.000000 29 C 2.783509 2.421101 1.397459 0.000000 30 C 2.409057 2.783329 2.406128 1.384269 0.000000 31 C 3.716906 2.452479 1.433684 2.452541 3.717617 32 H 11.926248 13.247752 13.643616 12.776064 11.401633 33 H 11.073497 12.193922 12.174926 11.023616 9.775872 34 H 6.939078 8.215518 8.682133 7.984383 6.664038 35 H 8.202385 9.060088 8.980357 8.020112 7.042023 36 H 6.270173 7.329345 7.304914 6.206249 4.917187 37 H 2.911644 4.247203 5.289089 5.314802 4.316024 38 H 1.083653 2.128532 3.381996 3.867087 3.397544 39 H 2.144385 1.083718 2.155265 3.402933 3.867043 40 H 3.867359 3.403062 2.154162 1.083855 2.145703 41 H 3.387035 3.865795 3.390328 2.143740 1.082514 42 H 8.630976 9.739524 9.747847 8.642018 7.376072 43 H 8.485912 9.692145 9.917639 8.982423 7.668679 31 32 33 34 35 31 C 0.000000 32 H 15.054286 0.000000 33 H 13.461760 4.166396 0.000000 34 H 10.072311 5.610212 6.085075 0.000000 35 H 10.098902 8.022676 6.977491 4.187807 0.000000 36 H 8.619017 6.900884 4.882037 3.961342 5.185416 37 H 6.628363 9.736826 9.759433 5.031949 7.666040 38 H 4.579116 11.773142 11.294717 6.816647 8.533641 39 H 2.673613 14.052707 13.175951 8.984200 9.947349 40 H 2.673773 13.254801 11.196988 8.606371 8.210747 41 H 4.593539 10.782505 8.886073 6.283171 6.408498 42 H 11.050452 5.198692 2.576590 4.789675 6.249142 43 H 11.273194 4.796675 3.546377 4.768876 7.314070 36 37 38 39 40 36 H 0.000000 37 H 5.545787 0.000000 38 H 6.633093 2.243040 0.000000 39 H 8.332661 4.693566 2.450811 0.000000 40 H 6.515247 6.336616 4.950917 4.297961 0.000000 41 H 4.099234 4.789958 4.289948 4.949513 2.475343 42 H 2.495291 7.476797 8.880444 10.715894 8.889299 43 H 3.194443 6.906421 8.548053 10.575718 9.397877 41 42 43 41 H 0.000000 42 H 6.538746 0.000000 43 H 7.014151 1.774695 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): 0.3202254 0.0637702 0.0616353 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 2859.4234855420 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000297 -0.000334 0.000206 Rot= 1.000000 0.000007 -0.000007 -0.000018 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35831808. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 619. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1761 1299. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 619. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3305 1210. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942978 A.U. after 6 cycles NFock= 6 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 0.000000780 -0.000010809 0.000006352 2 9 -0.000004284 -0.000004411 -0.000001473 3 9 -0.000002772 -0.000001694 0.000003605 4 8 0.000003539 -0.000015648 -0.000018029 5 1 -0.000006699 0.000003283 0.000011131 6 7 0.000002883 0.000010792 -0.000023566 7 7 0.000005389 0.000007549 -0.000001151 8 7 -0.000010243 0.000005313 -0.000014276 9 7 -0.000001671 0.000000485 0.000003207 10 7 -0.000002469 0.000004313 0.000008597 11 6 -0.000004501 -0.000014189 0.000017414 12 6 0.000007063 -0.000013136 0.000023850 13 6 -0.000003870 -0.000003750 0.000001130 14 6 0.000001033 0.000024350 0.000003410 15 6 0.000004231 -0.000017527 -0.000003781 16 6 -0.000002207 0.000015251 0.000000321 17 6 0.000006624 -0.000001829 -0.000002123 18 6 0.000001795 0.000004308 0.000003845 19 6 0.000003182 -0.000001565 -0.000005702 20 6 0.000004625 0.000007643 -0.000001355 21 6 0.000000006 -0.000003928 0.000009594 22 6 -0.000002211 0.000003208 -0.000005021 23 6 -0.000000938 0.000008524 -0.000008043 24 6 0.000000762 -0.000000812 0.000004125 25 6 0.000002290 0.000005241 0.000000416 26 6 0.000000972 -0.000000065 -0.000011068 27 6 -0.000003324 0.000007563 0.000011690 28 6 -0.000001733 -0.000005608 -0.000001072 29 6 -0.000000656 0.000009129 0.000007433 30 6 -0.000000858 -0.000016631 -0.000004912 31 6 0.000000583 -0.000006770 -0.000010099 32 1 0.000000633 0.000001846 -0.000001813 33 1 -0.000000596 0.000000480 0.000002842 34 1 -0.000000276 -0.000001470 -0.000002340 35 1 0.000004482 0.000002111 0.000003095 36 1 -0.000000542 0.000002194 -0.000001076 37 1 -0.000000811 -0.000001161 -0.000002606 38 1 -0.000003017 0.000000928 -0.000000322 39 1 -0.000000626 0.000000358 -0.000002179 40 1 -0.000000387 -0.000003562 -0.000000364 41 1 0.000000672 0.000001035 -0.000000644 42 1 -0.000000826 -0.000000072 0.000001457 43 1 0.000003978 -0.000001268 -0.000000498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024350 RMS 0.000007020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013718 RMS 0.000003379 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= -1.52D-08 DEPred=-1.16D-08 R= 1.32D+00 Trust test= 1.32D+00 RLast= 2.28D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00106 0.00210 0.00550 0.01029 0.01105 Eigenvalues --- 0.01458 0.01478 0.01559 0.01723 0.01804 Eigenvalues --- 0.01852 0.01874 0.01963 0.02093 0.02118 Eigenvalues --- 0.02125 0.02170 0.02176 0.02206 0.02209 Eigenvalues --- 0.02228 0.02235 0.02239 0.02330 0.02392 Eigenvalues --- 0.02444 0.02470 0.02512 0.02534 0.02602 Eigenvalues --- 0.02706 0.03015 0.03634 0.03726 0.04682 Eigenvalues --- 0.05089 0.05499 0.05768 0.06327 0.06525 Eigenvalues --- 0.08563 0.08831 0.09325 0.11082 0.12689 Eigenvalues --- 0.13271 0.15839 0.15880 0.15957 0.15993 Eigenvalues --- 0.16000 0.16000 0.16008 0.16080 0.16338 Eigenvalues --- 0.16658 0.17831 0.18048 0.20394 0.21171 Eigenvalues --- 0.22040 0.22717 0.22935 0.22990 0.23464 Eigenvalues --- 0.23933 0.24126 0.24334 0.24764 0.24997 Eigenvalues --- 0.25021 0.25401 0.25905 0.26048 0.27924 Eigenvalues --- 0.29509 0.30161 0.31495 0.31612 0.33200 Eigenvalues --- 0.33253 0.33502 0.34604 0.35013 0.35085 Eigenvalues --- 0.35247 0.35295 0.35364 0.35434 0.35475 Eigenvalues --- 0.35499 0.35558 0.35685 0.35809 0.35948 Eigenvalues --- 0.36017 0.36139 0.36316 0.40365 0.42188 Eigenvalues --- 0.42748 0.43254 0.45567 0.46023 0.46676 Eigenvalues --- 0.46993 0.47844 0.48227 0.49360 0.49892 Eigenvalues --- 0.50397 0.51451 0.52395 0.52774 0.54491 Eigenvalues --- 0.55963 0.56298 0.58325 0.60366 0.64674 Eigenvalues --- 0.65727 0.69465 1.43975 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.31364009D-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. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.37189 -1.37189 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00108593 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29529 0.00001 0.00001 0.00000 0.00001 3.29530 R2 3.24084 -0.00000 -0.00001 -0.00000 -0.00001 3.24083 R3 2.54100 0.00001 -0.00004 0.00002 -0.00002 2.54098 R4 2.55796 -0.00001 0.00005 -0.00002 0.00003 2.55799 R5 1.85487 -0.00001 -0.00000 -0.00001 -0.00001 1.85486 R6 2.60603 0.00001 -0.00001 0.00001 -0.00000 2.60603 R7 2.55820 0.00001 0.00001 0.00001 0.00001 2.55821 R8 2.49686 0.00001 -0.00003 0.00002 -0.00001 2.49685 R9 2.56055 -0.00001 0.00002 -0.00001 0.00001 2.56056 R10 2.49265 -0.00001 -0.00001 -0.00000 -0.00001 2.49264 R11 2.53148 -0.00001 0.00003 -0.00002 0.00001 2.53149 R12 2.74700 -0.00000 -0.00002 0.00001 -0.00001 2.74699 R13 2.45494 0.00000 0.00000 0.00000 0.00001 2.45495 R14 2.60339 -0.00000 0.00001 -0.00000 0.00001 2.60339 R15 2.18740 0.00001 0.00004 -0.00001 0.00003 2.18743 R16 2.04202 0.00000 -0.00000 0.00000 -0.00000 2.04201 R17 2.04069 0.00000 -0.00000 0.00000 -0.00000 2.04069 R18 2.86526 -0.00001 0.00003 -0.00001 0.00002 2.86529 R19 2.05060 0.00000 -0.00000 -0.00000 -0.00000 2.05059 R20 2.06492 0.00000 -0.00002 0.00001 -0.00001 2.06491 R21 2.96324 -0.00001 -0.00005 0.00002 -0.00003 2.96320 R22 2.77290 0.00000 -0.00001 0.00000 -0.00001 2.77289 R23 2.79374 -0.00000 -0.00000 -0.00001 -0.00001 2.79373 R24 2.77550 0.00000 -0.00005 0.00002 -0.00003 2.77547 R25 2.98645 0.00000 0.00008 -0.00001 0.00007 2.98652 R26 2.54026 -0.00001 0.00001 -0.00000 0.00000 2.54027 R27 2.04343 0.00000 -0.00001 0.00000 -0.00000 2.04343 R28 2.73276 0.00000 0.00002 -0.00001 0.00001 2.73277 R29 2.54929 -0.00000 0.00001 0.00000 0.00001 2.54931 R30 2.05727 -0.00000 0.00000 -0.00000 0.00000 2.05727 R31 2.51989 -0.00000 0.00001 0.00000 0.00001 2.51989 R32 2.79169 -0.00000 -0.00001 0.00000 -0.00001 2.79168 R33 2.04989 0.00000 -0.00001 0.00000 -0.00001 2.04988 R34 2.57993 -0.00000 0.00000 -0.00000 0.00000 2.57993 R35 2.04002 -0.00000 -0.00001 0.00000 -0.00000 2.04002 R36 2.78657 -0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64456 -0.00000 0.00001 -0.00000 0.00000 2.64456 R38 2.64305 -0.00001 0.00002 -0.00001 0.00001 2.64306 R39 2.61405 0.00001 -0.00001 0.00001 -0.00000 2.61405 R40 2.04781 -0.00000 -0.00001 0.00000 -0.00001 2.04780 R41 2.64282 -0.00001 0.00001 -0.00001 0.00000 2.64282 R42 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 0.00000 0.00001 -0.00000 0.00000 2.64082 R44 2.70927 -0.00000 -0.00001 0.00000 -0.00001 2.70926 R45 2.61589 0.00001 -0.00002 0.00001 -0.00001 2.61588 R46 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R47 2.04566 0.00000 -0.00001 0.00000 -0.00000 2.04565 A1 1.55365 -0.00000 0.00001 0.00000 0.00001 1.55366 A2 1.86983 0.00000 -0.00000 -0.00000 -0.00000 1.86983 A3 1.79682 -0.00001 0.00003 -0.00003 0.00000 1.79683 A4 1.79616 0.00000 0.00001 -0.00001 0.00000 1.79616 A5 1.90785 0.00000 -0.00001 0.00000 -0.00000 1.90785 A6 2.09488 -0.00000 -0.00003 0.00001 -0.00002 2.09486 A7 2.28033 -0.00000 0.00004 -0.00002 0.00002 2.28036 A8 1.95486 0.00000 -0.00001 0.00001 -0.00000 1.95486 A9 1.99788 0.00000 -0.00002 0.00002 -0.00000 1.99787 A10 2.15944 -0.00000 0.00003 -0.00002 0.00001 2.15945 A11 2.12587 0.00000 -0.00002 0.00001 -0.00001 2.12586 A12 1.92603 0.00000 -0.00001 0.00001 0.00000 1.92603 A13 2.21200 0.00000 0.00005 -0.00002 0.00003 2.21203 A14 2.14515 -0.00000 -0.00003 0.00000 -0.00003 2.14512 A15 1.93104 -0.00000 -0.00003 0.00003 0.00000 1.93104 A16 1.88968 0.00000 0.00002 -0.00001 0.00001 1.88969 A17 1.90189 -0.00000 0.00002 -0.00002 -0.00000 1.90189 A18 1.96155 -0.00000 0.00001 -0.00001 -0.00000 1.96155 A19 1.87384 0.00000 -0.00003 0.00002 -0.00002 1.87382 A20 1.90507 -0.00000 0.00002 -0.00001 0.00000 1.90507 A21 1.97116 -0.00000 0.00001 -0.00000 0.00001 1.97116 A22 2.00503 0.00000 0.00002 -0.00002 -0.00001 2.00502 A23 2.00656 0.00000 0.00000 -0.00000 -0.00000 2.00655 A24 2.12704 -0.00000 -0.00005 0.00003 -0.00002 2.12702 A25 2.10828 -0.00000 -0.00001 0.00001 -0.00000 2.10827 A26 2.03163 0.00000 0.00005 -0.00002 0.00003 2.03166 A27 2.15128 -0.00000 0.00003 0.00001 0.00004 2.15132 A28 1.94697 -0.00000 0.00000 -0.00000 -0.00000 1.94696 A29 2.08078 0.00000 -0.00002 0.00002 0.00000 2.08078 A30 2.10295 -0.00000 -0.00005 -0.00000 -0.00006 2.10290 A31 2.10024 0.00000 -0.00001 0.00001 0.00000 2.10024 A32 2.08295 -0.00000 -0.00001 0.00000 -0.00000 2.08294 A33 2.09991 -0.00000 0.00001 -0.00001 0.00000 2.09991 A34 2.10750 -0.00000 0.00004 -0.00002 0.00002 2.10752 A35 2.07236 0.00001 -0.00002 0.00002 -0.00000 2.07236 A36 2.08700 -0.00000 -0.00001 -0.00000 -0.00001 2.08699 A37 2.03479 0.00000 0.00003 -0.00000 0.00003 2.03482 A38 2.06151 0.00000 -0.00006 0.00002 -0.00004 2.06147 A39 2.17203 -0.00000 0.00004 -0.00002 0.00002 2.17205 A40 2.12804 -0.00000 -0.00006 0.00000 -0.00006 2.12799 A41 2.05345 -0.00000 -0.00003 0.00001 -0.00001 2.05344 A42 2.11349 0.00000 -0.00002 -0.00000 -0.00002 2.11347 A43 2.10874 -0.00000 0.00004 -0.00000 0.00004 2.10878 A44 2.18927 0.00001 -0.00002 0.00001 -0.00000 2.18927 A45 2.02629 -0.00000 0.00003 -0.00001 0.00003 2.02632 A46 2.14644 0.00000 0.00003 0.00001 0.00004 2.14648 A47 1.92984 -0.00000 0.00003 -0.00003 0.00000 1.92984 A48 1.94078 -0.00000 -0.00003 0.00001 -0.00003 1.94076 A49 1.98896 -0.00000 -0.00000 -0.00001 -0.00001 1.98895 A50 2.19488 0.00001 0.00000 0.00001 0.00001 2.19489 A51 2.09906 -0.00000 0.00000 -0.00001 -0.00000 2.09906 A52 1.93380 0.00001 -0.00001 0.00000 -0.00000 1.93380 A53 2.10024 -0.00001 0.00003 -0.00002 0.00001 2.10025 A54 2.24913 -0.00000 -0.00002 0.00001 -0.00001 2.24912 A55 1.99345 -0.00000 0.00001 -0.00001 0.00000 1.99346 A56 2.07771 -0.00000 0.00000 0.00000 0.00000 2.07772 A57 2.21202 0.00000 -0.00001 0.00001 -0.00001 2.21201 A58 2.12018 0.00000 -0.00001 0.00000 -0.00000 2.12018 A59 2.08867 -0.00000 -0.00000 0.00000 -0.00000 2.08866 A60 2.07434 -0.00000 0.00001 -0.00000 0.00001 2.07434 A61 2.10874 0.00000 -0.00001 0.00000 -0.00000 2.10873 A62 2.10156 0.00000 0.00001 -0.00000 0.00001 2.10156 A63 2.07289 -0.00000 0.00000 -0.00000 -0.00000 2.07289 A64 2.09030 -0.00000 -0.00001 0.00000 -0.00001 2.09030 A65 2.09876 -0.00000 0.00000 -0.00000 0.00000 2.09877 A66 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A67 2.09399 -0.00000 0.00002 -0.00000 0.00001 2.09400 A68 2.09391 -0.00000 -0.00002 0.00001 -0.00001 2.09390 A69 2.09529 0.00000 0.00000 -0.00000 -0.00000 2.09529 A70 2.09019 -0.00000 -0.00001 -0.00000 -0.00001 2.09018 A71 2.09368 0.00000 0.00000 0.00000 0.00000 2.09369 A72 2.09931 0.00000 0.00001 -0.00000 0.00001 2.09931 A73 2.10882 0.00000 -0.00000 0.00001 0.00000 2.10882 A74 2.07647 -0.00000 -0.00001 0.00000 -0.00001 2.07646 A75 2.09790 -0.00000 0.00002 -0.00001 0.00001 2.09791 A76 3.14152 0.00000 0.00005 -0.00000 0.00005 3.14157 A77 3.14182 0.00000 -0.00003 0.00006 0.00003 3.14185 D1 0.00913 0.00000 -0.00008 0.00028 0.00020 0.00933 D2 3.12509 0.00000 -0.00001 0.00016 0.00015 3.12524 D3 -0.00782 -0.00000 0.00010 -0.00029 -0.00019 -0.00801 D4 3.13947 -0.00000 0.00017 -0.00009 0.00008 3.13955 D5 -0.81285 -0.00000 0.00015 -0.00006 0.00008 -0.81276 D6 1.73395 -0.00000 0.00010 -0.00005 0.00005 1.73399 D7 2.95488 0.00000 0.00015 -0.00006 0.00009 2.95497 D8 -0.00824 0.00000 -0.00002 0.00004 0.00002 -0.00822 D9 3.13398 0.00000 -0.00002 0.00005 0.00003 3.13401 D10 0.00777 -0.00000 0.00006 -0.00014 -0.00008 0.00770 D11 -3.13189 0.00000 -0.00003 0.00002 -0.00001 -3.13190 D12 -0.00003 -0.00000 0.00007 -0.00016 -0.00008 -0.00011 D13 3.12623 0.00000 0.00002 -0.00006 -0.00003 3.12620 D14 0.00523 -0.00000 -0.00004 0.00007 0.00004 0.00527 D15 -3.13697 0.00000 -0.00003 0.00006 0.00003 -3.13694 D16 -0.00516 0.00000 -0.00009 0.00019 0.00010 -0.00505 D17 3.13460 -0.00000 0.00000 0.00004 0.00004 3.13464 D18 -3.12925 0.00000 -0.00003 0.00008 0.00005 -3.12920 D19 0.01051 -0.00000 0.00006 -0.00007 -0.00001 0.01049 D20 -0.87137 -0.00000 -0.00012 -0.00006 -0.00018 -0.87155 D21 -3.02809 -0.00000 -0.00013 -0.00006 -0.00019 -3.02828 D22 1.18497 0.00000 -0.00017 -0.00003 -0.00020 1.18478 D23 2.25115 0.00000 -0.00018 0.00007 -0.00012 2.25103 D24 0.09442 0.00000 -0.00019 0.00006 -0.00013 0.09429 D25 -1.97570 0.00000 -0.00023 0.00009 -0.00014 -1.97583 D26 -0.00775 -0.00000 0.00004 -0.00019 -0.00015 -0.00789 D27 -3.12526 -0.00000 -0.00003 -0.00008 -0.00010 -3.12536 D28 0.00151 -0.00000 0.00004 -0.00004 -0.00000 0.00151 D29 -3.14042 0.00000 -0.00007 0.00005 -0.00002 -3.14044 D30 1.14992 -0.00000 -0.00001 0.00002 0.00000 1.14992 D31 -1.34995 0.00000 0.00001 0.00002 0.00003 -1.34991 D32 -2.65845 -0.00000 -0.00002 0.00001 -0.00000 -2.65845 D33 -3.01856 -0.00000 -0.00000 0.00002 0.00002 -3.01854 D34 0.76476 0.00000 0.00003 0.00003 0.00005 0.76481 D35 -0.54374 -0.00000 -0.00000 0.00002 0.00002 -0.54373 D36 -0.92351 -0.00000 0.00000 0.00001 0.00001 -0.92350 D37 2.85980 0.00000 0.00003 0.00002 0.00005 2.85985 D38 1.55130 0.00000 -0.00000 0.00001 0.00001 1.55131 D39 -0.03821 0.00000 0.00006 -0.00003 0.00003 -0.03818 D40 -2.56367 0.00000 -0.00008 -0.00001 -0.00009 -2.56376 D41 2.45030 -0.00000 0.00003 -0.00003 0.00000 2.45030 D42 -0.07516 -0.00000 -0.00011 -0.00001 -0.00012 -0.07528 D43 0.10056 -0.00000 -0.00000 0.00003 0.00003 0.10059 D44 2.67379 0.00000 -0.00004 0.00005 0.00002 2.67380 D45 -2.36172 -0.00000 -0.00000 0.00004 0.00003 -2.36168 D46 0.21151 0.00000 -0.00004 0.00006 0.00002 0.21153 D47 -2.85250 0.00000 -0.00015 0.00004 -0.00011 -2.85261 D48 0.30356 0.00000 -0.00014 0.00001 -0.00013 0.30343 D49 -0.25723 -0.00000 -0.00002 0.00002 0.00000 -0.25722 D50 2.89883 -0.00000 -0.00001 0.00000 -0.00001 2.89882 D51 2.32201 -0.00000 -0.00015 0.00004 -0.00011 2.32190 D52 -0.80512 -0.00000 -0.00014 0.00002 -0.00013 -0.80525 D53 0.03037 -0.00000 0.00021 -0.00012 0.00009 0.03046 D54 3.04204 0.00000 0.00018 -0.00006 0.00013 3.04217 D55 -2.52105 -0.00000 0.00007 -0.00010 -0.00003 -2.52108 D56 0.49063 0.00000 0.00004 -0.00003 0.00001 0.49064 D57 1.19100 -0.00000 0.00019 -0.00012 0.00007 1.19106 D58 -2.08051 0.00000 0.00016 -0.00005 0.00010 -2.08041 D59 -0.21503 0.00000 0.00011 -0.00005 0.00006 -0.21497 D60 -2.56683 0.00000 0.00008 -0.00003 0.00005 -2.56678 D61 2.31337 -0.00000 -0.00001 -0.00003 -0.00005 2.31332 D62 -0.03843 -0.00000 -0.00004 -0.00001 -0.00005 -0.03848 D63 3.13311 0.00000 -0.00001 -0.00000 -0.00002 3.13309 D64 -0.20402 0.00000 0.00002 -0.00002 0.00000 -0.20402 D65 -0.02309 0.00000 -0.00002 0.00002 -0.00000 -0.02309 D66 2.92297 0.00000 0.00002 0.00000 0.00002 2.92299 D67 -2.84917 0.00000 0.00003 -0.00000 0.00003 -2.84914 D68 0.46843 0.00000 -0.00006 0.00003 -0.00003 0.46840 D69 0.48402 0.00000 -0.00002 0.00002 0.00000 0.48403 D70 -2.48156 0.00000 -0.00010 0.00005 -0.00005 -2.48162 D71 -0.25682 -0.00000 0.00002 -0.00002 -0.00001 -0.25682 D72 2.69639 -0.00000 0.00010 -0.00005 0.00005 2.69644 D73 2.76707 0.00000 -0.00006 0.00010 0.00004 2.76710 D74 -0.24011 0.00000 -0.00003 0.00003 -0.00000 -0.24012 D75 -0.09111 0.00000 -0.00051 0.00017 -0.00034 -0.09144 D76 3.02337 0.00000 -0.00044 0.00005 -0.00039 3.02298 D77 1.24796 0.00000 -0.00054 0.00019 -0.00035 1.24761 D78 -1.92075 -0.00000 -0.00047 0.00007 -0.00040 -1.92115 D79 -2.68765 0.00000 -0.00049 0.00016 -0.00034 -2.68799 D80 0.42682 -0.00000 -0.00042 0.00003 -0.00039 0.42644 D81 0.00539 0.00000 -0.00011 0.00026 0.00015 0.00554 D82 -3.13584 0.00000 0.00002 0.00015 0.00017 -3.13567 D83 3.14067 -0.00000 -0.00018 0.00004 -0.00015 3.14052 D84 -0.00056 -0.00000 -0.00006 -0.00007 -0.00013 -0.00069 D85 -3.13620 -0.00000 -0.00130 -0.00019 -0.00149 -3.13769 D86 0.00540 -0.00000 -0.00131 -0.00017 -0.00148 0.00391 D87 0.00501 -0.00000 -0.00143 -0.00008 -0.00151 0.00350 D88 -3.13658 -0.00000 -0.00144 -0.00007 -0.00151 -3.13809 D89 -3.14115 -0.00000 -0.00009 0.00000 -0.00009 -3.14124 D90 0.00097 -0.00000 -0.00018 -0.00001 -0.00018 0.00079 D91 0.00043 -0.00000 -0.00008 -0.00001 -0.00009 0.00035 D92 -3.14063 -0.00000 -0.00016 -0.00002 -0.00018 -3.14081 D93 3.14147 0.00000 0.00007 -0.00001 0.00007 3.14154 D94 -0.00016 0.00000 0.00007 -0.00000 0.00006 -0.00010 D95 -0.00011 0.00000 0.00006 0.00001 0.00007 -0.00005 D96 3.14144 0.00000 0.00005 0.00001 0.00006 3.14150 D97 -0.00040 0.00000 0.00004 0.00001 0.00005 -0.00036 D98 3.14150 0.00000 -0.00000 0.00000 -0.00000 3.14150 D99 3.14067 0.00000 0.00012 0.00002 0.00014 3.14081 D100 -0.00061 0.00000 0.00008 0.00001 0.00009 -0.00052 D101 0.00005 -0.00000 0.00002 -0.00000 0.00002 0.00006 D102 -3.14126 -0.00000 0.00000 -0.00001 -0.00001 -3.14126 D103 3.14133 0.00000 0.00006 0.00001 0.00007 3.14139 D104 0.00002 0.00000 0.00005 -0.00000 0.00004 0.00007 D105 0.00027 -0.00000 -0.00003 -0.00000 -0.00004 0.00023 D106 -3.14152 -0.00000 -0.00002 -0.00000 -0.00002 -3.14155 D107 3.14157 0.00000 -0.00002 0.00000 -0.00002 3.14156 D108 -0.00022 0.00000 -0.00001 0.00001 -0.00000 -0.00022 D109 -0.00023 0.00000 -0.00001 0.00000 -0.00001 -0.00024 D110 3.14140 -0.00000 0.00000 -0.00000 0.00000 3.14140 D111 3.14156 -0.00000 -0.00002 -0.00000 -0.00002 3.14154 D112 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.006229 0.000006 NO RMS Displacement 0.001086 0.000004 NO Predicted change in Energy=-1.156824D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.731408 5.276556 7.318444 2 9 0 -1.123695 7.880717 3.771115 3 9 0 3.835561 9.718350 3.961897 4 8 0 3.138262 5.677397 4.877373 5 1 0 3.375779 5.429551 3.957811 6 7 0 5.318159 7.406120 0.969729 7 7 0 4.495212 6.001197 2.519169 8 7 0 4.997141 7.112319 3.110332 9 7 0 2.017063 7.547290 8.471915 10 7 0 -0.448204 9.373958 15.437776 11 6 0 4.708039 6.227637 1.237247 12 6 0 5.478010 7.935875 2.169553 13 6 0 4.934081 7.259146 4.555165 14 6 0 3.530235 6.986993 5.059295 15 6 0 2.381135 8.044885 4.920562 16 6 0 1.044740 7.521335 4.566241 17 6 0 0.091539 8.349437 4.105087 18 6 0 0.284841 9.779849 4.193533 19 6 0 1.560519 10.218513 4.182824 20 6 0 2.590668 9.396217 4.384731 21 6 0 3.039582 7.614902 6.291411 22 6 0 2.290045 6.927845 7.363115 23 6 0 1.088532 5.482429 8.894980 24 6 0 1.332791 6.743595 9.357232 25 6 0 0.942520 7.293348 10.668669 26 6 0 0.250501 6.520821 11.608219 27 6 0 -0.109334 7.050502 12.834377 28 6 0 0.221073 8.373945 13.142901 29 6 0 0.912277 9.155895 12.213551 30 6 0 1.266969 8.615473 10.989490 31 6 0 -0.149337 8.927287 14.412565 32 1 0 4.413124 5.518539 0.477066 33 1 0 5.924780 8.891778 2.399334 34 1 0 0.837259 6.467859 4.694423 35 1 0 -0.577821 10.400448 4.429868 36 1 0 3.647008 8.419668 6.691501 37 1 0 0.577981 4.667951 9.386257 38 1 0 -0.013032 5.493384 11.386364 39 1 0 -0.645192 6.443949 13.555064 40 1 0 1.168233 10.181518 12.452976 41 1 0 1.802327 9.214792 10.264202 42 1 0 5.279282 8.255517 4.811258 43 1 0 5.594939 6.521211 5.016377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245647 0.000000 3 F 5.951756 5.292213 0.000000 4 O 2.845828 4.923689 4.201622 0.000000 5 H 3.744492 5.127216 4.313376 0.981548 0.000000 6 N 7.596447 7.040631 4.061720 4.796886 4.075328 7 N 5.585406 6.055748 4.041513 2.739943 1.910393 8 N 5.634114 6.204168 2.977554 2.938854 2.485707 9 N 2.562874 5.663308 5.325477 4.204084 5.167985 10 N 9.352163 11.781215 12.254184 11.749443 12.726774 11 C 6.837093 6.569801 4.513315 4.002185 3.132623 12 C 6.900731 6.793420 3.014523 4.231718 3.728123 13 C 4.671561 6.139848 2.757970 2.414687 2.476399 14 C 3.356356 4.910928 2.959361 1.379051 1.913831 15 C 3.719627 3.692155 2.415550 2.485982 2.959084 16 C 3.617342 2.337411 3.602886 2.807088 3.190531 17 C 4.738927 1.344629 3.989001 4.125379 4.397005 18 C 5.668974 2.401897 3.558799 5.043785 5.341774 19 C 5.855276 3.583266 2.339827 4.857305 5.126398 20 C 5.129971 4.058294 1.353631 3.791066 4.066091 21 C 2.869491 4.873954 3.238010 2.400660 3.214728 22 C 1.743796 5.046191 4.663027 2.908953 3.875539 23 C 1.714975 6.074515 7.058647 4.514485 5.441501 24 C 2.543178 6.207421 6.650012 4.946275 5.920664 25 C 3.989210 7.224299 7.696175 6.400913 7.377676 26 C 4.705682 8.072046 9.030120 7.372571 8.335885 27 C 6.079534 9.157560 10.069782 8.703230 9.673000 28 C 6.767512 9.480614 9.958051 9.170622 10.148276 29 C 6.299390 8.777584 8.772214 8.418698 9.386785 30 C 4.984039 7.639376 7.563138 7.035055 8.002605 31 C 8.197047 10.737091 11.212566 10.596696 11.574216 32 H 7.352184 6.861997 5.487808 4.584017 3.633123 33 H 7.406203 7.251554 2.736725 4.923171 4.573103 34 H 3.017315 2.587278 4.482421 2.439860 2.839853 35 H 6.319072 2.661010 4.490234 6.026338 6.368956 36 H 3.733863 5.619495 3.028673 3.327151 4.060471 37 H 2.444718 6.689349 8.095804 5.282429 6.154327 38 H 4.431484 8.057601 9.369349 7.234050 8.165263 39 H 6.775431 9.900451 11.082766 9.497602 10.454879 40 H 7.123147 9.269375 8.912215 9.030940 9.981096 41 H 4.918559 7.245795 6.641285 6.581475 7.521594 42 H 5.267599 6.497730 2.223876 3.351871 3.512517 43 H 4.666428 6.966992 3.798556 2.601270 2.690158 6 7 8 9 10 6 N 0.000000 7 N 2.247624 0.000000 8 N 2.184388 1.354990 0.000000 9 N 8.197558 6.630748 6.149524 0.000000 10 N 15.698653 14.237390 13.665016 7.611667 0.000000 11 C 1.353748 1.319050 2.091575 7.830917 15.431824 12 C 1.321276 2.197977 1.339607 7.200620 14.602528 13 C 3.608943 2.433172 1.453643 4.892132 12.323661 14 C 4.482955 2.890539 2.442535 3.774864 11.368309 15 C 4.964193 3.796403 3.315132 3.604477 10.971935 16 C 5.586616 4.290347 4.231836 4.024969 11.128853 17 C 6.167485 5.236574 5.156058 4.839450 11.391699 18 C 6.431313 5.899909 5.522211 5.127326 11.275420 19 C 5.688004 5.400549 4.754898 5.073478 11.463952 20 C 4.802283 4.316685 3.554067 4.522459 11.463204 21 C 5.792737 4.353472 3.768805 2.409298 9.945598 22 C 7.090389 5.402338 5.044657 1.299103 8.870266 23 C 9.186944 7.247452 7.169095 2.303216 7.766191 24 C 9.309796 7.570414 7.251702 1.377657 6.860304 25 C 10.640882 8.983631 8.579113 2.458629 5.385855 26 C 11.817037 10.044820 9.751642 3.743097 4.826395 27 C 13.051973 11.344885 10.983486 4.878466 3.505847 28 C 13.232652 11.694524 11.182798 5.072183 2.591218 29 C 12.202338 10.806044 10.184838 4.219953 3.506292 30 C 10.875214 9.434105 8.846173 2.835813 4.827460 31 C 14.591686 13.099111 12.550729 6.472171 1.157538 32 H 2.150527 2.099971 3.132937 8.589211 16.196283 33 H 2.149172 3.226993 2.128969 7.345349 14.520620 34 H 5.901876 4.281369 4.497698 4.102018 11.203457 35 H 7.463319 6.981393 6.605541 5.586777 11.056424 36 H 6.046378 4.896612 4.044353 2.566641 9.704574 37 H 10.040159 8.017428 8.055504 3.346277 7.734367 38 H 11.856915 9.960386 9.808949 4.102904 5.626915 39 H 13.959871 12.182396 11.890125 5.843232 3.488318 40 H 12.521568 11.279379 10.552986 4.848558 3.489134 41 H 10.100475 8.807064 8.112034 2.457431 5.644119 42 H 3.934505 3.309138 2.068733 4.954198 12.123444 43 H 4.151509 2.777744 2.083213 5.078856 12.379955 11 12 13 14 15 11 C 0.000000 12 C 2.092875 0.000000 13 C 3.481908 2.538694 0.000000 14 C 4.070859 3.611760 1.516245 0.000000 15 C 4.720560 4.143739 2.696004 1.568060 0.000000 16 C 5.116210 5.056662 3.898184 2.589654 1.478377 17 C 5.834262 5.738588 4.984127 3.819868 2.449490 18 C 6.397070 5.870752 5.300958 4.368314 2.816579 19 C 5.874554 4.960890 4.503045 3.884675 2.437689 20 C 4.942652 3.921269 3.176115 2.672486 1.468713 21 C 5.500257 4.799861 2.594270 1.467352 1.580400 22 C 6.622934 6.176758 3.871081 2.617090 2.687404 23 C 8.502767 8.397516 6.064566 4.789374 4.902346 24 C 8.808670 8.382547 6.024527 4.833246 4.740930 25 C 10.211101 9.654972 7.301277 6.185079 5.972868 26 C 11.292150 10.881986 8.498623 7.339099 7.182417 27 C 12.584817 12.072314 9.696644 8.585010 8.355818 28 C 12.902871 12.175453 9.859230 8.844143 8.507702 29 C 11.977552 11.100282 8.855701 7.920936 7.521939 30 C 10.613621 9.797244 7.529134 6.552979 6.196678 31 C 14.299343 13.510783 11.215710 10.236584 9.863064 32 H 1.080588 3.137197 4.464527 4.892102 5.500551 33 H 3.150960 1.079886 2.880032 4.054312 4.430716 34 H 5.195451 5.483302 4.174862 2.766721 2.218490 35 H 7.452885 6.917819 6.345434 5.378101 3.813774 36 H 5.973246 4.902513 2.750872 2.174923 2.208873 37 H 9.268029 9.315065 7.002096 5.728556 5.881962 38 H 11.217496 11.003041 8.617257 7.403878 7.351787 39 H 13.432516 13.013428 10.620311 9.481940 9.288502 40 H 12.407899 11.373911 9.224818 8.393483 7.922978 41 H 9.942443 8.981627 6.798937 5.919444 5.500744 42 H 4.148755 2.668383 1.085128 2.174820 2.907847 43 H 3.892891 3.181093 1.092702 2.117026 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344250 0.000000 18 C 2.411896 1.446121 0.000000 19 C 2.772690 2.378527 1.349035 0.000000 20 C 2.436806 2.723894 2.345329 1.333471 0.000000 21 C 2.639007 3.743062 4.083710 3.662316 2.647647 22 C 3.118577 4.179605 4.711796 4.634108 3.879949 23 C 4.785085 5.670698 6.420074 6.697588 6.157637 24 C 4.862247 5.630672 6.081186 6.237100 5.774463 25 C 6.107541 6.702247 6.967253 7.141758 6.828348 26 C 7.156905 7.724383 8.099383 8.397950 8.119301 27 C 8.361558 8.827689 9.070220 9.363444 9.175451 28 C 8.658202 9.038776 9.059350 9.245514 9.130474 29 C 7.821169 8.189700 8.068686 8.126621 8.010317 30 C 6.519559 6.989093 6.964580 6.999044 6.781193 31 C 10.017615 10.326473 10.263722 10.451721 10.406007 32 H 5.663792 6.312892 7.000971 6.630214 5.798928 33 H 5.512567 6.101675 5.984709 4.897738 3.913127 34 H 1.081337 2.108021 3.394898 3.853861 3.427190 35 H 3.307657 2.181782 1.088661 2.160238 3.324130 36 H 3.477863 4.397253 4.403873 3.725955 2.718582 37 H 5.620696 6.456061 7.292586 7.671365 7.170960 38 H 7.193437 7.822082 8.378504 8.757505 8.428180 39 H 9.209537 9.668285 9.981556 10.341731 10.162760 40 H 8.324206 8.614119 8.316256 8.279533 8.230224 41 H 5.992370 6.450608 6.282920 6.168395 5.934862 42 H 4.304695 5.236428 5.258290 4.251762 2.951570 43 H 4.680510 5.870287 6.284340 5.535467 4.205981 21 22 23 24 25 21 C 0.000000 22 C 1.477296 0.000000 23 C 3.890065 2.424762 0.000000 24 C 3.615463 2.219636 1.365239 0.000000 25 C 4.864304 3.588328 2.539039 1.474587 0.000000 26 C 6.102821 4.727188 3.023610 2.507572 1.399443 27 C 7.283174 5.975514 4.405971 3.776831 2.419847 28 C 7.447352 6.306962 5.211351 4.269104 2.794638 29 C 6.478567 5.512638 4.953618 3.762258 2.420053 30 C 5.120082 4.128603 3.772900 2.484457 1.398645 31 C 8.822964 7.722894 6.621413 5.702772 4.228317 32 H 6.331505 7.342430 9.050718 9.478742 10.911636 33 H 5.010294 6.458132 8.786716 8.608914 9.785694 34 H 2.952338 3.073124 4.321908 4.697166 6.031925 35 H 4.930538 5.374715 6.848421 6.426657 7.133592 36 H 1.084752 2.125547 4.475321 3.907806 4.939709 37 H 4.931741 3.483014 1.079532 2.208818 2.944516 38 H 6.306967 4.852666 2.724070 2.737087 2.160564 39 H 8.228569 6.869498 5.064257 4.650161 3.401997 40 H 6.932124 6.144227 5.894669 4.629257 3.402385 41 H 4.457972 3.726164 4.039159 2.673925 2.143551 42 H 2.759981 4.148521 6.475275 6.206978 7.351363 43 H 3.058058 4.073679 6.035754 6.087560 7.361359 26 27 28 29 30 26 C 0.000000 27 C 1.383296 0.000000 28 C 2.406280 1.398520 0.000000 29 C 2.783521 2.421114 1.397462 0.000000 30 C 2.409066 2.783335 2.406120 1.384265 0.000000 31 C 3.716894 2.452468 1.433680 2.452539 3.717606 32 H 11.926212 13.247742 13.643680 12.776203 11.401769 33 H 11.073502 12.193890 12.174755 11.023330 9.775599 34 H 6.938851 8.215495 8.682720 7.985515 6.665190 35 H 8.201605 9.059657 8.981196 8.022158 7.044006 36 H 6.270247 7.329369 7.304771 6.205951 4.916873 37 H 2.911612 4.247173 5.289059 5.314790 4.316015 38 H 1.083650 2.128529 3.381991 3.867095 3.397551 39 H 2.144384 1.083716 2.155268 3.402943 3.867047 40 H 3.867369 3.403073 2.154165 1.083854 2.145702 41 H 3.387037 3.865798 3.390323 2.143739 1.082512 42 H 8.631134 9.739593 9.747604 8.641491 7.375552 43 H 8.486188 9.692265 9.917230 8.981548 7.667811 31 32 33 34 35 31 C 0.000000 32 H 15.054359 0.000000 33 H 13.461571 4.166408 0.000000 34 H 10.072955 5.610179 6.084874 0.000000 35 H 10.099902 8.022917 6.977319 4.187803 0.000000 36 H 8.618860 6.900918 4.881990 3.961384 5.185330 37 H 6.628326 9.736812 9.759410 5.031918 7.665715 38 H 4.579101 11.773031 11.294840 6.815766 8.531769 39 H 2.673602 14.052650 13.175991 8.983829 9.946237 40 H 2.673776 13.255002 11.196601 8.607900 8.213823 41 H 4.593535 10.782698 8.885669 6.284858 6.411734 42 H 11.050171 5.198701 2.576602 4.789670 6.249147 43 H 11.272722 4.796601 3.546449 4.768859 7.314057 36 37 38 39 40 36 H 0.000000 37 H 5.545811 0.000000 38 H 6.633308 2.243003 0.000000 39 H 8.332764 4.693535 2.450809 0.000000 40 H 6.514832 6.336606 4.950924 4.297969 0.000000 41 H 4.098691 4.789945 4.289948 4.949515 2.475351 42 H 2.495311 7.476863 8.880877 10.716124 8.888535 43 H 3.194466 6.906540 8.548830 10.576123 9.396625 41 42 43 41 H 0.000000 42 H 6.537892 0.000000 43 H 7.012771 1.774691 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): 0.3202079 0.0637672 0.0616359 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 2859.4115046905 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000860 -0.000744 0.000484 Rot= 1.000000 0.000015 -0.000011 -0.000040 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35852547. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1286. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1211 319. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1139. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2555 1749. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942979 A.U. after 7 cycles NFock= 7 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 -0.000012834 -0.000004796 -0.000003711 2 9 -0.000010749 -0.000008292 -0.000002400 3 9 -0.000010231 -0.000004402 0.000006377 4 8 0.000004657 -0.000015048 -0.000016302 5 1 -0.000006483 0.000000462 0.000007396 6 7 0.000008764 0.000003318 -0.000027517 7 7 -0.000004766 0.000012281 0.000002781 8 7 -0.000000014 -0.000003249 -0.000017671 9 7 -0.000009336 0.000000157 0.000001638 10 7 0.000007092 -0.000014239 -0.000030331 11 6 -0.000001736 -0.000009695 0.000017082 12 6 -0.000005511 -0.000008960 0.000033260 13 6 -0.000008920 -0.000006093 0.000003887 14 6 0.000010365 0.000028015 -0.000003399 15 6 -0.000000867 -0.000017768 0.000008001 16 6 -0.000004852 0.000011287 -0.000001155 17 6 0.000018095 0.000006926 -0.000000456 18 6 -0.000000617 0.000000997 0.000001011 19 6 -0.000001397 -0.000007174 -0.000003538 20 6 0.000018796 0.000018161 -0.000007208 21 6 -0.000002157 -0.000006395 0.000009473 22 6 0.000006594 -0.000003564 0.000002110 23 6 0.000013814 0.000006961 -0.000000822 24 6 -0.000005454 0.000004643 -0.000000161 25 6 0.000001390 0.000008179 0.000000217 26 6 0.000002953 0.000002816 -0.000010954 27 6 -0.000001294 0.000010549 0.000008318 28 6 -0.000004173 -0.000008368 -0.000000320 29 6 -0.000002138 0.000006072 0.000009188 30 6 -0.000001814 -0.000021558 -0.000007409 31 6 -0.000007567 0.000015199 0.000031286 32 1 0.000001263 0.000002233 -0.000003538 33 1 -0.000000429 0.000001787 -0.000000250 34 1 -0.000000937 -0.000001997 -0.000001886 35 1 0.000006048 0.000004304 0.000003839 36 1 0.000001648 0.000003471 -0.000002387 37 1 0.000000181 -0.000003272 -0.000002616 38 1 -0.000002679 -0.000001126 -0.000001010 39 1 -0.000001129 0.000000326 -0.000001055 40 1 -0.000000520 -0.000002939 0.000000270 41 1 0.000001223 0.000001671 -0.000001557 42 1 -0.000001176 0.000001573 0.000000971 43 1 0.000006900 -0.000002456 0.000000546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033260 RMS 0.000009333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034066 RMS 0.000004616 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= -1.05D-08 DEPred=-1.16D-08 R= 9.04D-01 Trust test= 9.04D-01 RLast= 3.25D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00072 0.00201 0.00518 0.01022 0.01093 Eigenvalues --- 0.01415 0.01461 0.01549 0.01736 0.01804 Eigenvalues --- 0.01854 0.01883 0.01967 0.02096 0.02118 Eigenvalues --- 0.02126 0.02170 0.02175 0.02206 0.02209 Eigenvalues --- 0.02228 0.02235 0.02239 0.02336 0.02397 Eigenvalues --- 0.02425 0.02497 0.02513 0.02538 0.02616 Eigenvalues --- 0.03000 0.03336 0.03734 0.04382 0.04728 Eigenvalues --- 0.05176 0.05529 0.05786 0.06439 0.06550 Eigenvalues --- 0.08593 0.08819 0.09343 0.11151 0.12564 Eigenvalues --- 0.13181 0.15821 0.15859 0.15950 0.15994 Eigenvalues --- 0.16000 0.16001 0.16008 0.16098 0.16443 Eigenvalues --- 0.16916 0.17915 0.18072 0.20496 0.21186 Eigenvalues --- 0.22028 0.22762 0.22921 0.23128 0.23576 Eigenvalues --- 0.23929 0.24146 0.24342 0.24714 0.25000 Eigenvalues --- 0.25034 0.25409 0.25885 0.26119 0.27915 Eigenvalues --- 0.29564 0.30240 0.31550 0.31687 0.32895 Eigenvalues --- 0.33244 0.33402 0.34636 0.34998 0.35083 Eigenvalues --- 0.35264 0.35303 0.35392 0.35437 0.35475 Eigenvalues --- 0.35513 0.35669 0.35719 0.35808 0.35906 Eigenvalues --- 0.35985 0.36155 0.36333 0.40409 0.42188 Eigenvalues --- 0.42752 0.43498 0.45118 0.46031 0.46692 Eigenvalues --- 0.47003 0.47746 0.48179 0.49449 0.49917 Eigenvalues --- 0.50456 0.51458 0.52480 0.53131 0.54404 Eigenvalues --- 0.56214 0.56379 0.57556 0.60039 0.61090 Eigenvalues --- 0.64919 0.65966 1.65528 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-8.95572396D-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: 1.51159 -0.51159 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00051534 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 3.29530 0.00000 0.00001 0.00000 0.00001 3.29531 R2 3.24083 -0.00000 -0.00000 -0.00000 -0.00001 3.24082 R3 2.54098 0.00001 -0.00001 0.00002 0.00000 2.54098 R4 2.55799 -0.00001 0.00001 -0.00002 -0.00000 2.55799 R5 1.85486 -0.00001 -0.00001 -0.00001 -0.00002 1.85484 R6 2.60603 0.00002 -0.00000 0.00002 0.00002 2.60605 R7 2.55821 0.00001 0.00001 0.00001 0.00002 2.55823 R8 2.49685 0.00002 -0.00001 0.00002 0.00001 2.49686 R9 2.56056 -0.00001 0.00000 -0.00001 -0.00001 2.56055 R10 2.49264 -0.00000 -0.00000 -0.00000 -0.00001 2.49264 R11 2.53149 -0.00002 0.00001 -0.00002 -0.00001 2.53148 R12 2.74699 -0.00000 -0.00000 0.00000 -0.00000 2.74699 R13 2.45495 0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60339 -0.00001 0.00000 -0.00000 0.00000 2.60339 R15 2.18743 -0.00003 0.00002 -0.00001 0.00001 2.18744 R16 2.04201 0.00000 -0.00000 0.00000 -0.00000 2.04201 R17 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R18 2.86529 -0.00001 0.00001 -0.00002 -0.00001 2.86528 R19 2.05059 0.00000 -0.00000 0.00000 0.00000 2.05060 R20 2.06491 0.00001 -0.00000 0.00001 0.00000 2.06491 R21 2.96320 -0.00001 -0.00002 -0.00003 -0.00005 2.96315 R22 2.77289 0.00000 -0.00001 0.00001 0.00001 2.77290 R23 2.79373 -0.00000 -0.00001 0.00000 -0.00000 2.79372 R24 2.77547 0.00001 -0.00002 0.00001 -0.00000 2.77546 R25 2.98652 -0.00000 0.00004 -0.00000 0.00003 2.98655 R26 2.54027 -0.00001 0.00000 -0.00001 -0.00001 2.54026 R27 2.04343 0.00000 -0.00000 0.00000 0.00000 2.04343 R28 2.73277 0.00000 0.00000 0.00000 0.00001 2.73278 R29 2.54931 -0.00000 0.00001 -0.00000 0.00000 2.54931 R30 2.05727 -0.00000 0.00000 -0.00000 -0.00000 2.05727 R31 2.51989 -0.00000 0.00000 -0.00000 -0.00000 2.51989 R32 2.79168 -0.00000 -0.00000 -0.00000 -0.00001 2.79168 R33 2.04988 0.00000 -0.00000 0.00000 -0.00000 2.04988 R34 2.57993 -0.00000 0.00000 -0.00000 -0.00000 2.57993 R35 2.04002 0.00000 -0.00000 0.00000 -0.00000 2.04002 R36 2.78657 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64456 -0.00000 0.00000 -0.00000 -0.00000 2.64456 R38 2.64306 -0.00001 0.00000 -0.00001 -0.00001 2.64305 R39 2.61405 0.00001 -0.00000 0.00001 0.00001 2.61406 R40 2.04780 0.00000 -0.00000 0.00000 -0.00000 2.04780 R41 2.64282 -0.00001 0.00000 -0.00001 -0.00000 2.64281 R42 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04792 R43 2.64082 -0.00000 0.00000 -0.00000 0.00000 2.64082 R44 2.70926 0.00000 -0.00000 0.00000 -0.00000 2.70926 R45 2.61588 0.00001 -0.00000 0.00001 0.00001 2.61589 R46 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04565 0.00000 -0.00000 0.00000 0.00000 2.04565 A1 1.55366 -0.00001 0.00000 -0.00000 -0.00000 1.55366 A2 1.86983 0.00001 -0.00000 0.00002 0.00001 1.86984 A3 1.79683 -0.00001 0.00000 -0.00002 -0.00002 1.79681 A4 1.79616 0.00000 0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 0.00001 -0.00000 0.00001 0.00000 1.90785 A6 2.09486 -0.00000 -0.00001 0.00001 -0.00000 2.09485 A7 2.28036 -0.00001 0.00001 -0.00001 -0.00000 2.28036 A8 1.95486 0.00000 -0.00000 0.00000 0.00000 1.95486 A9 1.99787 0.00000 -0.00000 0.00001 0.00001 1.99788 A10 2.15945 -0.00001 0.00001 -0.00002 -0.00001 2.15944 A11 2.12586 0.00000 -0.00000 0.00001 0.00000 2.12587 A12 1.92603 0.00000 0.00000 0.00001 0.00001 1.92604 A13 2.21203 -0.00000 0.00002 -0.00001 0.00001 2.21204 A14 2.14512 -0.00000 -0.00002 0.00000 -0.00002 2.14511 A15 1.93104 -0.00001 0.00000 -0.00001 -0.00001 1.93103 A16 1.88969 0.00000 0.00001 -0.00001 0.00000 1.88969 A17 1.90189 -0.00000 -0.00000 0.00001 0.00001 1.90189 A18 1.96155 0.00000 -0.00000 -0.00001 -0.00001 1.96154 A19 1.87382 0.00000 -0.00001 0.00002 0.00001 1.87383 A20 1.90507 -0.00000 0.00000 -0.00000 -0.00000 1.90507 A21 1.97116 -0.00000 0.00000 -0.00000 -0.00000 1.97116 A22 2.00502 0.00000 -0.00000 -0.00001 -0.00001 2.00501 A23 2.00655 0.00000 -0.00000 0.00001 0.00001 2.00656 A24 2.12702 0.00000 -0.00001 -0.00001 -0.00002 2.12700 A25 2.10827 0.00000 -0.00000 0.00001 0.00001 2.10828 A26 2.03166 0.00000 0.00001 0.00001 0.00003 2.03169 A27 2.15132 -0.00001 0.00002 -0.00002 -0.00000 2.15132 A28 1.94696 -0.00000 -0.00000 -0.00001 -0.00001 1.94696 A29 2.08078 0.00000 0.00000 0.00001 0.00001 2.08078 A30 2.10290 -0.00000 -0.00003 0.00001 -0.00002 2.10287 A31 2.10024 0.00000 0.00000 0.00000 0.00000 2.10025 A32 2.08294 -0.00000 -0.00000 -0.00000 -0.00000 2.08294 A33 2.09991 -0.00000 0.00000 -0.00000 -0.00000 2.09991 A34 2.10752 -0.00001 0.00001 -0.00001 -0.00000 2.10752 A35 2.07236 0.00001 -0.00000 0.00002 0.00001 2.07237 A36 2.08699 -0.00000 -0.00001 -0.00001 -0.00001 2.08698 A37 2.03482 -0.00000 0.00001 -0.00002 -0.00000 2.03482 A38 2.06147 0.00001 -0.00002 0.00002 0.00000 2.06148 A39 2.17205 -0.00000 0.00001 -0.00001 -0.00000 2.17204 A40 2.12799 0.00000 -0.00003 0.00002 -0.00001 2.12798 A41 2.05344 0.00000 -0.00001 0.00000 -0.00001 2.05344 A42 2.11347 0.00000 -0.00001 0.00002 0.00001 2.11348 A43 2.10878 -0.00001 0.00002 -0.00002 0.00000 2.10878 A44 2.18927 0.00001 -0.00000 0.00002 0.00002 2.18929 A45 2.02632 -0.00000 0.00001 -0.00001 0.00000 2.02632 A46 2.14648 0.00000 0.00002 -0.00001 0.00001 2.14649 A47 1.92984 -0.00000 0.00000 -0.00001 -0.00001 1.92983 A48 1.94076 0.00000 -0.00001 0.00001 -0.00000 1.94075 A49 1.98895 0.00000 -0.00000 0.00000 -0.00000 1.98895 A50 2.19489 0.00000 0.00001 0.00001 0.00001 2.19490 A51 2.09906 -0.00001 -0.00000 -0.00001 -0.00001 2.09905 A52 1.93380 0.00001 -0.00000 0.00001 0.00001 1.93380 A53 2.10025 -0.00001 0.00001 -0.00002 -0.00001 2.10024 A54 2.24912 0.00000 -0.00001 0.00001 0.00000 2.24912 A55 1.99346 -0.00000 0.00000 -0.00001 -0.00000 1.99345 A56 2.07772 -0.00000 0.00000 -0.00000 0.00000 2.07772 A57 2.21201 0.00001 -0.00000 0.00001 0.00000 2.21202 A58 2.12018 0.00000 -0.00000 0.00000 0.00000 2.12018 A59 2.08866 -0.00000 -0.00000 0.00000 -0.00000 2.08866 A60 2.07434 -0.00000 0.00000 -0.00000 -0.00000 2.07434 A61 2.10873 0.00000 -0.00000 0.00000 0.00000 2.10873 A62 2.10156 -0.00000 0.00000 0.00000 0.00000 2.10157 A63 2.07289 -0.00000 -0.00000 -0.00000 -0.00000 2.07289 A64 2.09030 0.00000 -0.00000 0.00000 -0.00000 2.09030 A65 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A66 2.09412 -0.00000 0.00000 0.00000 0.00000 2.09413 A67 2.09400 -0.00000 0.00001 -0.00000 0.00000 2.09400 A68 2.09390 0.00000 -0.00001 0.00000 -0.00000 2.09390 A69 2.09529 0.00000 -0.00000 -0.00000 -0.00000 2.09529 A70 2.09018 0.00000 -0.00001 -0.00000 -0.00001 2.09018 A71 2.09369 -0.00000 0.00000 0.00000 0.00000 2.09369 A72 2.09931 0.00000 0.00000 0.00000 0.00000 2.09932 A73 2.10882 0.00000 0.00000 0.00001 0.00001 2.10882 A74 2.07646 -0.00000 -0.00000 0.00000 -0.00000 2.07645 A75 2.09791 -0.00000 0.00000 -0.00001 -0.00000 2.09791 A76 3.14157 -0.00000 0.00003 0.00001 0.00003 3.14161 A77 3.14185 -0.00000 0.00002 0.00001 0.00002 3.14187 D1 0.00933 -0.00001 0.00010 -0.00021 -0.00011 0.00922 D2 3.12524 -0.00000 0.00008 -0.00012 -0.00005 3.12519 D3 -0.00801 0.00001 -0.00010 0.00021 0.00012 -0.00789 D4 3.13955 0.00000 0.00004 0.00009 0.00013 3.13968 D5 -0.81276 -0.00000 0.00004 -0.00005 -0.00000 -0.81277 D6 1.73399 -0.00000 0.00003 -0.00008 -0.00006 1.73394 D7 2.95497 -0.00000 0.00005 -0.00007 -0.00003 2.95494 D8 -0.00822 0.00000 0.00001 -0.00003 -0.00002 -0.00824 D9 3.13401 -0.00000 0.00001 -0.00004 -0.00003 3.13398 D10 0.00770 0.00000 -0.00004 0.00010 0.00006 0.00776 D11 -3.13190 0.00000 -0.00001 0.00001 -0.00000 -3.13191 D12 -0.00011 0.00000 -0.00004 0.00011 0.00007 -0.00004 D13 3.12620 0.00000 -0.00002 0.00010 0.00009 3.12628 D14 0.00527 -0.00000 0.00002 -0.00005 -0.00003 0.00524 D15 -3.13694 -0.00000 0.00002 -0.00004 -0.00002 -3.13696 D16 -0.00505 -0.00000 0.00005 -0.00014 -0.00009 -0.00514 D17 3.13464 -0.00000 0.00002 -0.00005 -0.00003 3.13461 D18 -3.12920 -0.00000 0.00002 -0.00013 -0.00011 -3.12931 D19 0.01049 -0.00000 -0.00001 -0.00004 -0.00005 0.01045 D20 -0.87155 0.00000 -0.00009 0.00011 0.00002 -0.87153 D21 -3.02828 0.00000 -0.00010 0.00013 0.00003 -3.02825 D22 1.18478 0.00000 -0.00010 0.00013 0.00003 1.18481 D23 2.25103 0.00000 -0.00006 0.00010 0.00004 2.25107 D24 0.09429 0.00000 -0.00007 0.00012 0.00005 0.09434 D25 -1.97583 0.00000 -0.00007 0.00012 0.00005 -1.97578 D26 -0.00789 0.00000 -0.00008 0.00015 0.00007 -0.00782 D27 -3.12536 0.00000 -0.00005 0.00007 0.00001 -3.12535 D28 0.00151 0.00000 -0.00000 0.00002 0.00002 0.00153 D29 -3.14044 -0.00000 -0.00001 -0.00004 -0.00005 -3.14050 D30 1.14992 -0.00000 0.00000 -0.00001 -0.00001 1.14991 D31 -1.34991 0.00000 0.00002 0.00003 0.00004 -1.34987 D32 -2.65845 -0.00000 -0.00000 0.00002 0.00002 -2.65843 D33 -3.01854 -0.00000 0.00001 -0.00003 -0.00002 -3.01856 D34 0.76481 -0.00000 0.00003 0.00001 0.00003 0.76484 D35 -0.54373 -0.00000 0.00001 0.00000 0.00001 -0.54372 D36 -0.92350 -0.00000 0.00001 -0.00003 -0.00002 -0.92352 D37 2.85985 0.00000 0.00002 0.00001 0.00004 2.85988 D38 1.55131 0.00000 0.00000 0.00001 0.00001 1.55132 D39 -0.03818 0.00000 0.00001 0.00002 0.00003 -0.03815 D40 -2.56376 0.00000 -0.00004 0.00005 0.00000 -2.56376 D41 2.45030 -0.00000 0.00000 -0.00002 -0.00002 2.45028 D42 -0.07528 -0.00000 -0.00006 0.00001 -0.00005 -0.07533 D43 0.10059 -0.00000 0.00002 -0.00001 0.00001 0.10060 D44 2.67380 0.00000 0.00001 0.00003 0.00004 2.67384 D45 -2.36168 -0.00000 0.00002 -0.00004 -0.00002 -2.36170 D46 0.21153 0.00000 0.00001 0.00001 0.00002 0.21154 D47 -2.85261 0.00000 -0.00006 -0.00001 -0.00007 -2.85267 D48 0.30343 0.00000 -0.00007 -0.00001 -0.00008 0.30335 D49 -0.25722 -0.00000 0.00000 -0.00004 -0.00004 -0.25726 D50 2.89882 -0.00000 -0.00001 -0.00004 -0.00005 2.89876 D51 2.32190 -0.00000 -0.00006 -0.00003 -0.00008 2.32181 D52 -0.80525 -0.00000 -0.00007 -0.00003 -0.00010 -0.80535 D53 0.03046 -0.00000 0.00005 0.00002 0.00006 0.03052 D54 3.04217 -0.00000 0.00007 0.00001 0.00007 3.04224 D55 -2.52108 -0.00000 -0.00002 0.00004 0.00002 -2.52106 D56 0.49064 -0.00000 0.00000 0.00003 0.00003 0.49066 D57 1.19106 -0.00000 0.00003 0.00002 0.00006 1.19112 D58 -2.08041 -0.00000 0.00005 0.00001 0.00007 -2.08034 D59 -0.21497 -0.00000 0.00003 -0.00000 0.00003 -0.21494 D60 -2.56678 0.00000 0.00003 0.00001 0.00004 -2.56674 D61 2.31332 -0.00000 -0.00002 0.00001 -0.00002 2.31331 D62 -0.03848 -0.00000 -0.00003 0.00002 -0.00001 -0.03849 D63 3.13309 0.00000 -0.00001 0.00002 0.00001 3.13310 D64 -0.20402 0.00000 0.00000 0.00000 0.00001 -0.20401 D65 -0.02309 0.00000 -0.00000 0.00003 0.00003 -0.02306 D66 2.92299 0.00000 0.00001 0.00001 0.00002 2.92301 D67 -2.84914 -0.00000 0.00001 0.00002 0.00003 -2.84911 D68 0.46840 0.00000 -0.00002 0.00006 0.00004 0.46844 D69 0.48403 0.00000 0.00000 0.00004 0.00004 0.48407 D70 -2.48162 0.00000 -0.00003 0.00008 0.00005 -2.48157 D71 -0.25682 -0.00000 -0.00000 -0.00005 -0.00005 -0.25688 D72 2.69644 -0.00000 0.00003 -0.00008 -0.00006 2.69638 D73 2.76710 0.00000 0.00002 0.00000 0.00002 2.76713 D74 -0.24012 0.00000 -0.00000 0.00002 0.00002 -0.24010 D75 -0.09144 0.00000 -0.00017 0.00002 -0.00016 -0.09160 D76 3.02298 0.00000 -0.00020 0.00011 -0.00009 3.02289 D77 1.24761 0.00000 -0.00018 0.00000 -0.00018 1.24743 D78 -1.92115 0.00000 -0.00021 0.00009 -0.00011 -1.92126 D79 -2.68799 -0.00000 -0.00017 -0.00002 -0.00019 -2.68818 D80 0.42644 0.00000 -0.00020 0.00007 -0.00013 0.42631 D81 0.00554 -0.00001 0.00008 -0.00018 -0.00011 0.00543 D82 -3.13567 -0.00000 0.00009 -0.00011 -0.00002 -3.13569 D83 3.14052 -0.00000 -0.00008 -0.00005 -0.00012 3.14039 D84 -0.00069 0.00000 -0.00006 0.00003 -0.00004 -0.00073 D85 -3.13769 -0.00000 -0.00076 -0.00003 -0.00079 -3.13848 D86 0.00391 -0.00000 -0.00076 -0.00004 -0.00080 0.00311 D87 0.00350 -0.00000 -0.00077 -0.00011 -0.00088 0.00262 D88 -3.13809 -0.00000 -0.00077 -0.00012 -0.00089 -3.13897 D89 -3.14124 -0.00000 -0.00004 -0.00001 -0.00005 -3.14129 D90 0.00079 -0.00000 -0.00009 -0.00001 -0.00010 0.00069 D91 0.00035 -0.00000 -0.00004 0.00000 -0.00004 0.00030 D92 -3.14081 -0.00000 -0.00009 -0.00000 -0.00010 -3.14091 D93 3.14154 0.00000 0.00003 0.00001 0.00004 3.14158 D94 -0.00010 0.00000 0.00003 0.00001 0.00004 -0.00007 D95 -0.00005 0.00000 0.00003 0.00000 0.00003 -0.00001 D96 3.14150 0.00000 0.00003 0.00000 0.00003 3.14153 D97 -0.00036 0.00000 0.00002 -0.00000 0.00002 -0.00033 D98 3.14150 0.00000 -0.00000 0.00000 -0.00000 3.14150 D99 3.14081 0.00000 0.00007 0.00000 0.00007 3.14088 D100 -0.00052 0.00000 0.00005 0.00000 0.00005 -0.00047 D101 0.00006 0.00000 0.00001 -0.00000 0.00001 0.00007 D102 -3.14126 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14139 0.00000 0.00003 -0.00000 0.00003 3.14143 D104 0.00007 0.00000 0.00002 -0.00000 0.00002 0.00009 D105 0.00023 -0.00000 -0.00002 0.00000 -0.00002 0.00021 D106 -3.14155 -0.00000 -0.00001 0.00000 -0.00001 -3.14156 D107 3.14156 -0.00000 -0.00001 0.00000 -0.00001 3.14155 D108 -0.00022 0.00000 -0.00000 0.00000 0.00000 -0.00022 D109 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D110 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14154 -0.00000 -0.00001 -0.00000 -0.00001 3.14153 D112 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 Item Value Threshold Converged? Maximum Force 0.000034 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.002963 0.000006 NO RMS Displacement 0.000515 0.000004 NO Predicted change in Energy=-8.171051D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.731310 5.276610 7.318440 2 9 0 -1.123759 7.880177 3.770924 3 9 0 3.835285 9.718368 3.961755 4 8 0 3.138434 5.677412 4.877417 5 1 0 3.375997 5.429564 3.957875 6 7 0 5.318314 7.406213 0.969783 7 7 0 4.495366 6.001318 2.519262 8 7 0 4.997158 7.112516 3.110387 9 7 0 2.016946 7.547361 8.471887 10 7 0 -0.447800 9.373933 15.437953 11 6 0 4.708290 6.227681 1.237346 12 6 0 5.477968 7.936078 2.169591 13 6 0 4.934055 7.259392 4.555213 14 6 0 3.530235 6.987073 5.059314 15 6 0 2.381022 8.044786 4.920450 16 6 0 1.044703 7.521074 4.566095 17 6 0 0.091412 8.349052 4.104912 18 6 0 0.284553 9.779491 4.193358 19 6 0 1.560183 10.218300 4.182628 20 6 0 2.590417 9.396121 4.384574 21 6 0 3.039449 7.614979 6.291383 22 6 0 2.289953 6.927902 7.363098 23 6 0 1.088568 5.482451 8.895030 24 6 0 1.332732 6.743652 9.357235 25 6 0 0.942505 7.293396 10.668688 26 6 0 0.249721 6.521149 11.607901 27 6 0 -0.110011 7.050804 12.834106 28 6 0 0.221250 8.373945 13.142997 29 6 0 0.913192 9.155630 12.213972 30 6 0 1.267780 8.615227 10.989868 31 6 0 -0.149053 8.927257 14.412703 32 1 0 4.413514 5.518501 0.477189 33 1 0 5.924607 8.892046 2.399359 34 1 0 0.837353 6.467569 4.694263 35 1 0 -0.578170 10.399994 4.429717 36 1 0 3.646737 8.419863 6.691446 37 1 0 0.578166 4.667920 9.386373 38 1 0 -0.014542 5.493967 11.385733 39 1 0 -0.646467 6.444467 13.554528 40 1 0 1.169801 10.181021 12.453677 41 1 0 1.803705 9.214340 10.264827 42 1 0 5.279107 8.255824 4.811271 43 1 0 5.595010 6.521572 5.016470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245460 0.000000 3 F 5.951745 5.292209 0.000000 4 O 2.845916 4.923697 4.201591 0.000000 5 H 3.744567 5.127207 4.313328 0.981540 0.000000 6 N 7.596529 7.040691 4.061690 4.796898 4.075344 7 N 5.585456 6.055686 4.041405 2.739904 1.910366 8 N 5.634184 6.204130 2.977456 2.938839 2.485705 9 N 2.562878 5.663378 5.325497 4.204124 5.168016 10 N 9.352170 11.781672 12.254247 11.749480 12.726808 11 C 6.837152 6.569821 4.513251 4.002169 3.132615 12 C 6.900787 6.793393 3.014435 4.231703 3.728117 13 C 4.671662 6.139836 2.757907 2.414690 2.476414 14 C 3.356407 4.910931 2.959335 1.379060 1.913842 15 C 3.719580 3.692154 2.415544 2.485957 2.959039 16 C 3.617244 2.337408 3.602870 2.807084 3.190498 17 C 4.738769 1.344631 3.988997 4.125381 4.396991 18 C 5.668790 2.401913 3.558802 5.043771 5.341755 19 C 5.855161 3.583275 2.339830 4.857291 5.126372 20 C 5.129913 4.058294 1.353630 3.791044 4.066052 21 C 2.869503 4.873946 3.238019 2.400680 3.214741 22 C 1.743802 5.046184 4.663034 2.908996 3.875571 23 C 1.714971 6.074532 7.058658 4.514552 5.441564 24 C 2.543180 6.207488 6.650031 4.946332 5.920713 25 C 3.989211 7.224466 7.696208 6.400963 7.377720 26 C 4.705684 8.071655 9.030063 7.372650 8.335949 27 C 6.079539 9.157336 10.069750 8.703304 9.673062 28 C 6.767513 9.480961 9.958109 9.170664 10.148314 29 C 6.299393 8.778440 8.772365 8.418714 9.386805 30 C 4.984036 7.640217 7.563291 7.035067 8.002621 31 C 8.197047 10.737500 11.212632 10.596733 11.574250 32 H 7.352241 6.862040 5.487753 4.584003 3.633116 33 H 7.406246 7.251519 2.736632 4.923150 4.573092 34 H 3.017258 2.587272 4.482394 2.439850 2.839794 35 H 6.318820 2.661043 4.490232 6.026306 6.368928 36 H 3.733902 5.619460 3.028676 3.327177 4.060492 37 H 2.444707 6.689426 8.095822 5.282494 6.154393 38 H 4.431492 8.056655 9.369215 7.234162 8.165352 39 H 6.775434 9.899898 11.082681 9.497690 10.454950 40 H 7.123146 9.270626 8.912440 9.030932 9.981097 41 H 4.918553 7.247125 6.641542 6.581455 7.521587 42 H 5.267683 6.497702 2.223811 3.351875 3.512529 43 H 4.666603 6.966997 3.798495 2.601290 2.690190 6 7 8 9 10 6 N 0.000000 7 N 2.247634 0.000000 8 N 2.184395 1.354985 0.000000 9 N 8.197592 6.630728 6.149507 0.000000 10 N 15.698660 14.237345 13.664936 7.611663 0.000000 11 C 1.353757 1.319047 2.091568 7.830930 15.431831 12 C 1.321282 2.197970 1.339600 7.200605 14.602451 13 C 3.608950 2.433165 1.453643 4.892115 12.323542 14 C 4.482986 2.890511 2.442523 3.774867 11.368289 15 C 4.964194 3.796303 3.315060 3.604537 10.972089 16 C 5.586627 4.290252 4.231773 4.025067 11.129149 17 C 6.167534 5.236502 5.156010 4.839511 11.392057 18 C 6.431378 5.899842 5.522158 5.127319 11.275714 19 C 5.688036 5.400465 4.754829 5.073490 11.464174 20 C 4.802286 4.316585 3.553984 4.522489 11.463352 21 C 5.792774 4.353446 3.768797 2.409291 9.945581 22 C 7.090432 5.402329 5.044660 1.299105 8.870267 23 C 9.187009 7.247476 7.169120 2.303212 7.766203 24 C 9.309844 7.570416 7.251703 1.377657 6.860306 25 C 10.640920 8.983620 8.579093 2.458629 5.385859 26 C 11.817086 10.044854 9.751698 3.743097 4.826408 27 C 13.052018 11.344907 10.983519 4.878470 3.505860 28 C 13.232675 11.694493 11.182744 5.072182 2.591221 29 C 12.202349 10.805973 10.184712 4.219953 3.506282 30 C 10.875230 9.434034 8.846051 2.835809 4.827454 31 C 14.591702 13.099072 12.550663 6.472168 1.157543 32 H 2.150528 2.099970 3.132931 8.589238 16.196333 33 H 2.149180 3.226982 2.128955 7.345311 14.520493 34 H 5.901848 4.281247 4.497621 4.102174 11.203814 35 H 7.463403 6.981329 6.605485 5.586706 11.056720 36 H 6.046410 4.896595 4.044351 2.566603 9.704477 37 H 10.040231 8.017458 8.055529 3.346274 7.734389 38 H 11.856983 9.960471 9.809087 4.102910 5.626930 39 H 13.959920 12.182443 11.890201 5.843234 3.488342 40 H 12.521563 11.279269 10.552794 4.848554 3.489116 41 H 10.100477 8.806948 8.111833 2.457422 5.644109 42 H 3.934515 3.309132 2.068733 4.954162 12.123284 43 H 4.151484 2.777756 2.083217 5.078848 12.379775 11 12 13 14 15 11 C 0.000000 12 C 2.092870 0.000000 13 C 3.481901 2.538688 0.000000 14 C 4.070863 3.611755 1.516241 0.000000 15 C 4.720519 4.143684 2.695963 1.568034 0.000000 16 C 5.116180 5.056609 3.898160 2.589651 1.478375 17 C 5.834270 5.738554 4.984107 3.819866 2.449489 18 C 6.397094 5.870721 5.300915 4.368287 2.816567 19 C 5.874547 4.960836 4.502996 3.884651 2.437688 20 C 4.942615 3.921202 3.176061 2.672460 1.468712 21 C 5.500265 4.799859 2.594274 1.467355 1.580417 22 C 6.622953 6.176761 3.871096 2.617102 2.687425 23 C 8.502815 8.397538 6.064594 4.789399 4.902375 24 C 8.808701 8.382547 6.024528 4.833260 4.740983 25 C 10.211126 9.654953 7.301247 6.185083 5.972952 26 C 11.292182 10.882017 8.498729 7.339131 7.182333 27 C 12.584847 12.072328 9.696709 8.585035 8.355788 28 C 12.902887 12.175403 9.859148 8.844135 8.507834 29 C 11.977561 11.100183 8.855487 7.920901 7.522231 30 C 10.613631 9.797153 7.528920 6.552942 6.196978 31 C 14.299354 13.510722 11.215608 10.236570 9.863210 32 H 1.080587 3.137191 4.464521 4.892112 5.500519 33 H 3.150959 1.079886 2.880011 4.054294 4.430660 34 H 5.195380 5.483228 4.174839 2.766723 2.218487 35 H 7.452924 6.917793 6.345373 5.378050 3.813744 36 H 5.973253 4.902512 2.750886 2.174928 2.208877 37 H 9.268086 9.315088 7.002114 5.728579 5.882005 38 H 11.217541 11.003129 8.617502 7.403944 7.351550 39 H 13.432549 13.013470 10.620452 9.481978 9.288380 40 H 12.407896 11.373763 9.224492 8.393423 7.923387 41 H 9.942442 8.981482 6.798574 5.919374 5.501229 42 H 4.148751 2.668381 1.085128 2.174812 2.907809 43 H 3.892867 3.181076 1.092702 2.117032 3.557965 16 17 18 19 20 16 C 0.000000 17 C 1.344247 0.000000 18 C 2.411889 1.446126 0.000000 19 C 2.772687 2.378532 1.349036 0.000000 20 C 2.436797 2.723892 2.345324 1.333471 0.000000 21 C 2.639025 3.743053 4.083660 3.662289 2.647644 22 C 3.118610 4.179596 4.711734 4.634078 3.879947 23 C 4.785142 5.670710 6.420024 6.697568 6.157643 24 C 4.862342 5.630727 6.081170 6.237105 5.774489 25 C 6.107694 6.702382 6.967314 7.141818 6.828408 26 C 7.156737 7.724063 8.098979 8.397674 8.119161 27 C 8.361490 8.827505 9.069946 9.363260 9.175369 28 C 8.658448 9.039052 9.059559 9.245681 9.130595 29 C 7.821706 8.190405 8.069364 8.127137 8.010642 30 C 6.520107 6.989801 6.965256 6.999562 6.781524 31 C 10.017889 10.326796 10.263982 10.451924 10.406147 32 H 5.663775 6.312920 7.001020 6.630226 5.798904 33 H 5.512510 6.101632 5.984663 4.897672 3.913054 34 H 1.081339 2.108018 3.394896 3.853860 3.427179 35 H 3.307642 2.181788 1.088660 2.160236 3.324116 36 H 3.477861 4.397215 4.403783 3.725889 2.718556 37 H 5.620786 6.456121 7.292583 7.671378 7.170985 38 H 7.192957 7.821323 8.377675 8.756929 8.427861 39 H 9.209293 9.667841 9.981016 10.341356 10.162565 40 H 8.324958 8.615156 8.317317 8.280341 8.230713 41 H 5.993228 6.451762 6.284104 6.169311 5.935431 42 H 4.304666 5.236393 5.258227 4.251694 2.951508 43 H 4.680506 5.870282 6.284306 5.535424 4.205936 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890063 2.424761 0.000000 24 C 3.615459 2.219640 1.365239 0.000000 25 C 4.864297 3.588332 2.539039 1.474586 0.000000 26 C 6.102820 4.727192 3.023612 2.507572 1.399442 27 C 7.283173 5.975521 4.405978 3.776834 2.419850 28 C 7.447341 6.306964 5.211353 4.269103 2.794638 29 C 6.478552 5.512641 4.953622 3.762260 2.420057 30 C 5.120065 4.128603 3.772896 2.484452 1.398641 31 C 8.822951 7.722895 6.621414 5.702769 4.228316 32 H 6.331519 7.342457 9.050780 9.478789 10.911682 33 H 5.010278 6.458118 8.786715 8.608889 9.785644 34 H 2.952383 3.073212 4.322037 4.697332 6.032147 35 H 4.930445 5.374596 6.848304 6.426572 7.133594 36 H 1.084752 2.125541 4.475310 3.907779 4.939661 37 H 4.931737 3.483012 1.079532 2.208818 2.944520 38 H 6.306977 4.852675 2.724075 2.737090 2.160564 39 H 8.228569 6.869503 5.064261 4.650162 3.401997 40 H 6.932101 6.144226 5.894670 4.629256 3.402386 41 H 4.457946 3.726160 4.039153 2.673918 2.143547 42 H 2.759979 4.148523 6.475284 6.206958 7.351307 43 H 3.058077 4.073718 6.035812 6.087576 7.361324 26 27 28 29 30 26 C 0.000000 27 C 1.383300 0.000000 28 C 2.406280 1.398517 0.000000 29 C 2.783524 2.421116 1.397463 0.000000 30 C 2.409060 2.783332 2.406119 1.384268 0.000000 31 C 3.716893 2.452463 1.433678 2.452537 3.717604 32 H 11.926241 13.247778 13.643729 12.776269 11.401832 33 H 11.073515 12.193881 12.174665 11.023175 9.775455 34 H 6.938773 8.215516 8.683027 7.986078 6.665759 35 H 8.201047 9.059249 8.981381 8.022919 7.044751 36 H 6.270276 7.329376 7.304696 6.205797 4.916710 37 H 2.911617 4.247185 5.289067 5.314799 4.316016 38 H 1.083649 2.128530 3.381989 3.867098 3.397547 39 H 2.144386 1.083715 2.155267 3.402945 3.867043 40 H 3.867370 3.403073 2.154167 1.083852 2.145705 41 H 3.387032 3.865797 3.390322 2.143741 1.082513 42 H 8.631222 9.739638 9.747488 8.641229 7.375295 43 H 8.486406 9.692409 9.917108 8.981187 7.667451 31 32 33 34 35 31 C 0.000000 32 H 15.054408 0.000000 33 H 13.461465 4.166407 0.000000 34 H 10.073289 5.610114 6.084802 0.000000 35 H 10.100154 8.022990 6.977275 4.187798 0.000000 36 H 8.618775 6.900930 4.881973 3.961417 5.185188 37 H 6.628333 9.736886 9.759408 5.032078 7.665652 38 H 4.579097 11.773046 11.294926 6.815379 8.530706 39 H 2.673600 14.052673 13.176018 8.983682 9.945503 40 H 2.673777 13.255076 11.196381 8.608644 8.215065 41 H 4.593534 10.782773 8.885455 6.285680 6.413082 42 H 11.050034 5.198698 2.576581 4.789647 6.249060 43 H 11.272568 4.796577 3.546414 4.768861 7.314000 36 37 38 39 40 36 H 0.000000 37 H 5.545794 0.000000 38 H 6.633413 2.243010 0.000000 39 H 8.332808 4.693544 2.450806 0.000000 40 H 6.514614 6.336613 4.950924 4.297970 0.000000 41 H 4.098416 4.789943 4.289944 4.949512 2.475352 42 H 2.495315 7.476862 8.881111 10.716249 8.888147 43 H 3.194499 6.906577 8.549302 10.576409 9.396068 41 42 43 41 H 0.000000 42 H 6.537465 0.000000 43 H 7.012151 1.774692 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): 0.3202045 0.0637657 0.0616364 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 2859.4104870794 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000397 -0.000369 0.000239 Rot= 1.000000 0.000008 -0.000005 -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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2151. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1676 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2151. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 3316 2634. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942980 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 -0.000000258 -0.000004958 -0.000001932 2 9 -0.000008969 -0.000006058 -0.000002418 3 9 -0.000010622 -0.000001255 0.000005480 4 8 0.000003099 -0.000011223 -0.000001781 5 1 -0.000004079 0.000001232 0.000001294 6 7 -0.000001244 0.000001843 -0.000017457 7 7 0.000002409 0.000005729 0.000000602 8 7 -0.000007374 -0.000000274 -0.000013769 9 7 -0.000004874 -0.000002201 0.000001991 10 7 0.000009096 -0.000019953 -0.000041490 11 6 -0.000000998 -0.000005525 0.000009414 12 6 0.000008230 -0.000009962 0.000028084 13 6 -0.000008645 -0.000004871 0.000005668 14 6 0.000008585 0.000019275 -0.000008769 15 6 -0.000001782 -0.000011973 0.000011106 16 6 -0.000004252 0.000005910 -0.000001087 17 6 0.000016249 0.000009155 0.000000542 18 6 -0.000000042 0.000000719 -0.000000557 19 6 -0.000003848 -0.000010472 -0.000001409 20 6 0.000018524 0.000020198 -0.000007291 21 6 -0.000005356 -0.000006512 0.000004260 22 6 -0.000002151 -0.000001640 0.000001222 23 6 0.000003512 0.000007915 -0.000002673 24 6 -0.000000104 0.000003578 0.000000015 25 6 0.000001223 0.000006062 0.000000474 26 6 0.000001703 0.000003535 -0.000006883 27 6 0.000000344 0.000008141 0.000002767 28 6 -0.000004743 -0.000007201 0.000000157 29 6 -0.000002718 0.000001568 0.000006322 30 6 -0.000001230 -0.000015884 -0.000005529 31 6 -0.000008529 0.000022308 0.000043415 32 1 0.000000870 0.000001725 -0.000003271 33 1 0.000000047 0.000001761 -0.000001692 34 1 -0.000001210 -0.000000678 -0.000001296 35 1 0.000005216 0.000004636 0.000002861 36 1 0.000002451 0.000002265 -0.000001838 37 1 -0.000001127 -0.000002689 -0.000002624 38 1 -0.000002614 -0.000001640 -0.000001467 39 1 -0.000001641 0.000000118 -0.000000224 40 1 -0.000000307 -0.000001644 0.000000697 41 1 0.000001129 0.000001108 -0.000001345 42 1 -0.000000512 0.000000462 0.000000826 43 1 0.000006542 -0.000002630 -0.000000397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043415 RMS 0.000008818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046672 RMS 0.000004334 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= -1.10D-08 DEPred=-8.17D-09 R= 1.34D+00 Trust test= 1.34D+00 RLast= 1.80D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00068 0.00178 0.00458 0.01030 0.01081 Eigenvalues --- 0.01362 0.01459 0.01534 0.01740 0.01804 Eigenvalues --- 0.01855 0.01885 0.01956 0.02096 0.02114 Eigenvalues --- 0.02119 0.02170 0.02175 0.02206 0.02209 Eigenvalues --- 0.02228 0.02235 0.02239 0.02339 0.02398 Eigenvalues --- 0.02410 0.02486 0.02513 0.02538 0.02619 Eigenvalues --- 0.02978 0.03523 0.03866 0.04697 0.05194 Eigenvalues --- 0.05401 0.05562 0.05831 0.06540 0.06642 Eigenvalues --- 0.08720 0.08838 0.09367 0.11048 0.12529 Eigenvalues --- 0.13117 0.15547 0.15855 0.15966 0.15998 Eigenvalues --- 0.16001 0.16001 0.16009 0.16099 0.16337 Eigenvalues --- 0.16773 0.17945 0.18069 0.20410 0.21257 Eigenvalues --- 0.22025 0.22785 0.22927 0.23435 0.23572 Eigenvalues --- 0.23913 0.24178 0.24433 0.24589 0.25002 Eigenvalues --- 0.25034 0.25748 0.25814 0.26074 0.27903 Eigenvalues --- 0.29403 0.30343 0.30865 0.31715 0.32595 Eigenvalues --- 0.33260 0.33336 0.34487 0.34993 0.35105 Eigenvalues --- 0.35287 0.35307 0.35367 0.35409 0.35475 Eigenvalues --- 0.35490 0.35622 0.35712 0.35827 0.35908 Eigenvalues --- 0.35971 0.36230 0.36374 0.40418 0.42173 Eigenvalues --- 0.42752 0.44084 0.45615 0.46133 0.46789 Eigenvalues --- 0.46892 0.47672 0.48290 0.49382 0.49767 Eigenvalues --- 0.49941 0.51189 0.52179 0.52604 0.54552 Eigenvalues --- 0.54958 0.56269 0.57491 0.58711 0.60792 Eigenvalues --- 0.64938 0.66642 1.67767 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.71268698D-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. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.41404 -1.41404 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00074395 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00001 -0.00000 0.00001 3.29532 R2 3.24082 -0.00000 -0.00001 0.00000 -0.00001 3.24081 R3 2.54098 0.00001 0.00000 0.00001 0.00001 2.54100 R4 2.55799 -0.00001 -0.00000 -0.00001 -0.00001 2.55798 R5 1.85484 -0.00000 -0.00002 -0.00000 -0.00002 1.85482 R6 2.60605 0.00001 0.00003 0.00001 0.00003 2.60608 R7 2.55823 0.00000 0.00002 0.00000 0.00002 2.55825 R8 2.49686 0.00001 0.00002 0.00001 0.00002 2.49688 R9 2.56055 -0.00000 -0.00001 0.00000 -0.00001 2.56054 R10 2.49264 -0.00000 -0.00001 -0.00000 -0.00001 2.49263 R11 2.53148 -0.00001 -0.00002 -0.00001 -0.00002 2.53145 R12 2.74699 0.00000 -0.00000 0.00000 0.00000 2.74699 R13 2.45495 -0.00000 0.00001 -0.00000 0.00001 2.45496 R14 2.60339 -0.00001 0.00000 -0.00001 -0.00001 2.60339 R15 2.18744 -0.00005 0.00001 -0.00002 -0.00000 2.18744 R16 2.04201 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86528 -0.00001 -0.00001 -0.00001 -0.00002 2.86526 R19 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R20 2.06491 0.00000 0.00000 0.00000 0.00001 2.06491 R21 2.96315 0.00000 -0.00007 0.00001 -0.00006 2.96309 R22 2.77290 0.00000 0.00001 -0.00000 0.00001 2.77290 R23 2.79372 0.00000 -0.00001 0.00001 -0.00000 2.79372 R24 2.77546 0.00001 -0.00000 0.00002 0.00001 2.77548 R25 2.98655 -0.00000 0.00004 -0.00001 0.00004 2.98659 R26 2.54026 -0.00000 -0.00001 -0.00000 -0.00001 2.54025 R27 2.04343 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73278 -0.00000 0.00001 -0.00001 0.00001 2.73279 R29 2.54931 -0.00001 0.00000 -0.00001 -0.00000 2.54931 R30 2.05727 -0.00000 -0.00000 0.00000 -0.00000 2.05727 R31 2.51989 -0.00000 -0.00000 -0.00000 -0.00000 2.51989 R32 2.79168 -0.00000 -0.00001 -0.00001 -0.00002 2.79166 R33 2.04988 0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57993 0.00000 -0.00000 0.00000 -0.00000 2.57993 R35 2.04002 0.00000 -0.00000 0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 0.00000 -0.00000 2.78656 R37 2.64456 -0.00000 -0.00000 -0.00000 -0.00001 2.64456 R38 2.64305 -0.00001 -0.00001 -0.00001 -0.00002 2.64303 R39 2.61406 0.00001 0.00001 0.00000 0.00001 2.61407 R40 2.04780 0.00000 -0.00000 0.00000 -0.00000 2.04780 R41 2.64281 -0.00001 -0.00001 -0.00000 -0.00001 2.64280 R42 2.04792 0.00000 -0.00000 0.00000 -0.00000 2.04792 R43 2.64082 -0.00000 0.00000 -0.00000 0.00000 2.64082 R44 2.70926 0.00000 -0.00000 0.00000 -0.00000 2.70926 R45 2.61589 0.00001 0.00001 0.00000 0.00001 2.61590 R46 2.04818 -0.00000 -0.00001 0.00000 -0.00001 2.04818 R47 2.04565 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55366 -0.00001 -0.00000 -0.00001 -0.00002 1.55364 A2 1.86984 0.00000 0.00002 -0.00002 0.00000 1.86984 A3 1.79681 -0.00001 -0.00003 0.00001 -0.00002 1.79679 A4 1.79616 0.00000 -0.00000 0.00000 0.00000 1.79617 A5 1.90785 0.00000 0.00000 0.00001 0.00001 1.90786 A6 2.09485 0.00000 -0.00000 0.00001 0.00001 2.09486 A7 2.28036 -0.00001 -0.00000 -0.00002 -0.00002 2.28034 A8 1.95486 0.00000 0.00000 -0.00001 -0.00000 1.95486 A9 1.99788 0.00000 0.00001 -0.00001 0.00000 1.99788 A10 2.15944 -0.00000 -0.00002 -0.00000 -0.00002 2.15942 A11 2.12587 0.00000 0.00001 0.00001 0.00002 2.12588 A12 1.92604 0.00000 0.00001 -0.00001 0.00001 1.92604 A13 2.21204 -0.00000 0.00001 -0.00001 0.00000 2.21204 A14 2.14511 0.00000 -0.00002 0.00001 -0.00001 2.14510 A15 1.93103 0.00000 -0.00001 0.00000 -0.00001 1.93102 A16 1.88969 0.00000 0.00000 -0.00000 -0.00000 1.88969 A17 1.90189 -0.00000 0.00001 -0.00001 -0.00000 1.90189 A18 1.96154 -0.00000 -0.00001 -0.00000 -0.00001 1.96153 A19 1.87383 0.00000 0.00002 0.00001 0.00003 1.87386 A20 1.90507 -0.00000 -0.00000 -0.00000 -0.00000 1.90507 A21 1.97116 -0.00000 -0.00000 -0.00001 -0.00001 1.97115 A22 2.00501 0.00000 -0.00002 0.00003 0.00001 2.00502 A23 2.00656 -0.00000 0.00002 -0.00003 -0.00002 2.00655 A24 2.12700 0.00000 -0.00003 0.00002 -0.00001 2.12699 A25 2.10828 0.00000 0.00001 0.00000 0.00001 2.10829 A26 2.03169 0.00000 0.00004 0.00000 0.00004 2.03173 A27 2.15132 0.00000 -0.00000 0.00001 0.00000 2.15132 A28 1.94696 -0.00000 -0.00001 -0.00000 -0.00001 1.94695 A29 2.08078 0.00000 0.00001 -0.00000 0.00001 2.08079 A30 2.10287 0.00000 -0.00003 -0.00000 -0.00004 2.10284 A31 2.10025 0.00000 0.00001 0.00000 0.00001 2.10026 A32 2.08294 0.00000 -0.00000 0.00000 -0.00000 2.08294 A33 2.09991 -0.00000 -0.00000 -0.00001 -0.00001 2.09990 A34 2.10752 -0.00001 -0.00000 -0.00001 -0.00001 2.10751 A35 2.07237 0.00000 0.00002 0.00001 0.00003 2.07240 A36 2.08698 0.00000 -0.00002 0.00000 -0.00002 2.08696 A37 2.03482 -0.00000 -0.00000 -0.00001 -0.00001 2.03481 A38 2.06148 0.00001 0.00001 0.00001 0.00002 2.06150 A39 2.17204 -0.00000 -0.00001 -0.00001 -0.00002 2.17203 A40 2.12798 0.00001 -0.00001 0.00002 0.00000 2.12798 A41 2.05344 0.00001 -0.00001 0.00001 -0.00000 2.05343 A42 2.11348 0.00000 0.00001 0.00000 0.00001 2.11349 A43 2.10878 -0.00001 0.00000 -0.00001 -0.00001 2.10877 A44 2.18929 0.00000 0.00003 -0.00001 0.00002 2.18930 A45 2.02632 -0.00000 0.00001 -0.00000 0.00000 2.02632 A46 2.14649 -0.00000 0.00002 -0.00000 0.00002 2.14651 A47 1.92983 -0.00000 -0.00002 -0.00001 -0.00003 1.92980 A48 1.94075 0.00000 -0.00001 0.00001 0.00001 1.94076 A49 1.98895 0.00000 -0.00001 0.00001 0.00001 1.98896 A50 2.19490 0.00000 0.00002 -0.00001 0.00001 2.19491 A51 2.09905 -0.00000 -0.00001 -0.00000 -0.00001 2.09904 A52 1.93380 0.00001 0.00001 0.00001 0.00002 1.93382 A53 2.10024 -0.00001 -0.00001 -0.00001 -0.00003 2.10021 A54 2.24912 0.00000 0.00000 0.00000 0.00001 2.24913 A55 1.99345 -0.00000 -0.00000 -0.00001 -0.00001 1.99344 A56 2.07772 -0.00000 0.00000 -0.00000 -0.00000 2.07772 A57 2.21202 0.00000 0.00000 0.00001 0.00001 2.21203 A58 2.12018 0.00000 0.00000 0.00000 0.00001 2.12019 A59 2.08866 -0.00000 -0.00000 -0.00000 -0.00000 2.08866 A60 2.07434 -0.00000 -0.00000 -0.00000 -0.00001 2.07433 A61 2.10873 0.00000 0.00000 0.00000 0.00000 2.10873 A62 2.10157 -0.00000 0.00001 -0.00000 0.00000 2.10157 A63 2.07289 -0.00000 -0.00001 -0.00000 -0.00001 2.07288 A64 2.09030 0.00000 -0.00000 0.00000 0.00000 2.09030 A65 2.09876 -0.00000 -0.00000 0.00000 -0.00000 2.09876 A66 2.09413 -0.00000 0.00001 -0.00000 0.00000 2.09413 A67 2.09400 -0.00000 0.00001 -0.00001 -0.00000 2.09400 A68 2.09390 0.00000 -0.00000 0.00001 0.00000 2.09390 A69 2.09529 -0.00000 -0.00000 0.00000 -0.00000 2.09528 A70 2.09018 0.00000 -0.00001 0.00000 -0.00001 2.09017 A71 2.09369 -0.00000 0.00001 -0.00000 0.00000 2.09369 A72 2.09932 0.00000 0.00000 -0.00000 0.00000 2.09932 A73 2.10882 0.00000 0.00001 0.00000 0.00001 2.10883 A74 2.07645 -0.00000 -0.00000 -0.00000 -0.00000 2.07645 A75 2.09791 -0.00000 -0.00001 -0.00000 -0.00001 2.09790 A76 3.14161 -0.00000 0.00005 -0.00003 0.00002 3.14162 A77 3.14187 -0.00000 0.00003 -0.00007 -0.00004 3.14184 D1 0.00922 0.00000 -0.00016 0.00017 0.00001 0.00923 D2 3.12519 0.00000 -0.00007 0.00011 0.00004 3.12523 D3 -0.00789 -0.00000 0.00017 -0.00016 0.00001 -0.00789 D4 3.13968 0.00000 0.00019 -0.00007 0.00012 3.13980 D5 -0.81277 -0.00000 -0.00000 -0.00011 -0.00012 -0.81288 D6 1.73394 -0.00000 -0.00008 -0.00005 -0.00013 1.73380 D7 2.95494 -0.00000 -0.00004 -0.00006 -0.00010 2.95484 D8 -0.00824 0.00000 -0.00003 0.00006 0.00003 -0.00821 D9 3.13398 0.00000 -0.00004 0.00004 -0.00000 3.13398 D10 0.00776 -0.00000 0.00009 -0.00012 -0.00003 0.00773 D11 -3.13191 0.00000 -0.00000 0.00002 0.00002 -3.13189 D12 -0.00004 -0.00000 0.00010 -0.00010 -0.00000 -0.00004 D13 3.12628 0.00000 0.00012 -0.00002 0.00011 3.12639 D14 0.00524 -0.00000 -0.00005 0.00003 -0.00002 0.00522 D15 -3.13696 0.00000 -0.00003 0.00004 0.00001 -3.13695 D16 -0.00514 0.00000 -0.00012 0.00015 0.00002 -0.00512 D17 3.13461 -0.00000 -0.00004 0.00001 -0.00002 3.13459 D18 -3.12931 0.00000 -0.00015 0.00005 -0.00010 -3.12941 D19 0.01045 -0.00000 -0.00006 -0.00009 -0.00015 0.01030 D20 -0.87153 -0.00000 0.00003 0.00008 0.00010 -0.87142 D21 -3.02825 0.00000 0.00005 0.00008 0.00013 -3.02813 D22 1.18481 0.00000 0.00004 0.00009 0.00013 1.18494 D23 2.25107 0.00000 0.00006 0.00019 0.00024 2.25131 D24 0.09434 0.00000 0.00008 0.00019 0.00026 0.09461 D25 -1.97578 0.00000 0.00007 0.00020 0.00027 -1.97551 D26 -0.00782 -0.00000 0.00010 -0.00013 -0.00003 -0.00785 D27 -3.12535 -0.00000 0.00002 -0.00007 -0.00006 -3.12540 D28 0.00153 0.00000 0.00003 -0.00000 0.00003 0.00156 D29 -3.14050 0.00000 -0.00008 0.00005 -0.00003 -3.14053 D30 1.14991 0.00000 -0.00002 0.00006 0.00004 1.14995 D31 -1.34987 -0.00000 0.00006 -0.00001 0.00005 -1.34982 D32 -2.65843 -0.00000 0.00003 -0.00001 0.00001 -2.65842 D33 -3.01856 0.00000 -0.00003 0.00005 0.00002 -3.01854 D34 0.76484 -0.00000 0.00005 -0.00001 0.00003 0.76488 D35 -0.54372 -0.00000 0.00001 -0.00002 -0.00000 -0.54373 D36 -0.92352 0.00000 -0.00003 0.00006 0.00003 -0.92348 D37 2.85988 0.00000 0.00005 -0.00000 0.00005 2.85993 D38 1.55132 -0.00000 0.00002 -0.00001 0.00001 1.55133 D39 -0.03815 -0.00000 0.00005 -0.00005 -0.00000 -0.03815 D40 -2.56376 -0.00000 0.00000 -0.00006 -0.00006 -2.56382 D41 2.45028 -0.00000 -0.00003 0.00001 -0.00002 2.45026 D42 -0.07533 -0.00000 -0.00007 -0.00000 -0.00008 -0.07541 D43 0.10060 -0.00000 0.00001 -0.00004 -0.00003 0.10057 D44 2.67384 0.00000 0.00006 -0.00003 0.00003 2.67387 D45 -2.36170 0.00000 -0.00003 0.00003 -0.00000 -2.36171 D46 0.21154 0.00000 0.00002 0.00003 0.00005 0.21160 D47 -2.85267 0.00000 -0.00009 -0.00000 -0.00009 -2.85277 D48 0.30335 0.00000 -0.00011 -0.00001 -0.00012 0.30323 D49 -0.25726 -0.00000 -0.00005 0.00001 -0.00004 -0.25730 D50 2.89876 -0.00000 -0.00007 0.00001 -0.00007 2.89870 D51 2.32181 -0.00000 -0.00012 0.00000 -0.00012 2.32170 D52 -0.80535 -0.00000 -0.00014 -0.00001 -0.00015 -0.80549 D53 0.03052 -0.00000 0.00009 0.00001 0.00010 0.03062 D54 3.04224 -0.00000 0.00010 -0.00001 0.00009 3.04233 D55 -2.52106 -0.00000 0.00003 -0.00000 0.00003 -2.52103 D56 0.49066 -0.00000 0.00004 -0.00002 0.00002 0.49068 D57 1.19112 0.00000 0.00008 0.00001 0.00009 1.19121 D58 -2.08034 -0.00000 0.00009 -0.00001 0.00008 -2.08026 D59 -0.21494 0.00000 0.00004 0.00001 0.00005 -0.21489 D60 -2.56674 0.00000 0.00005 0.00001 0.00006 -2.56668 D61 2.31331 -0.00000 -0.00002 -0.00000 -0.00002 2.31328 D62 -0.03849 -0.00000 -0.00001 -0.00001 -0.00002 -0.03851 D63 3.13310 0.00000 0.00002 -0.00000 0.00001 3.13312 D64 -0.20401 -0.00000 0.00001 -0.00001 0.00000 -0.20401 D65 -0.02306 0.00000 0.00004 0.00000 0.00004 -0.02302 D66 2.92301 -0.00000 0.00003 -0.00000 0.00003 2.92304 D67 -2.84911 -0.00000 0.00005 -0.00000 0.00004 -2.84906 D68 0.46844 0.00000 0.00006 0.00002 0.00007 0.46851 D69 0.48407 0.00000 0.00006 0.00000 0.00006 0.48413 D70 -2.48157 0.00000 0.00007 0.00002 0.00009 -2.48148 D71 -0.25688 -0.00000 -0.00007 -0.00001 -0.00008 -0.25696 D72 2.69638 -0.00000 -0.00008 -0.00003 -0.00011 2.69626 D73 2.76713 0.00000 0.00003 0.00000 0.00003 2.76716 D74 -0.24010 0.00000 0.00002 0.00002 0.00004 -0.24006 D75 -0.09160 0.00000 -0.00022 0.00015 -0.00008 -0.09167 D76 3.02289 0.00000 -0.00013 0.00008 -0.00004 3.02285 D77 1.24743 0.00000 -0.00025 0.00015 -0.00010 1.24733 D78 -1.92126 0.00000 -0.00016 0.00009 -0.00007 -1.92134 D79 -2.68818 0.00000 -0.00027 0.00014 -0.00013 -2.68831 D80 0.42631 0.00000 -0.00018 0.00008 -0.00009 0.42622 D81 0.00543 -0.00000 -0.00015 0.00013 -0.00002 0.00541 D82 -3.13569 -0.00000 -0.00003 0.00008 0.00004 -3.13564 D83 3.14039 -0.00000 -0.00017 0.00002 -0.00015 3.14024 D84 -0.00073 -0.00000 -0.00005 -0.00003 -0.00008 -0.00081 D85 -3.13848 -0.00000 -0.00112 -0.00008 -0.00121 -3.13969 D86 0.00311 -0.00000 -0.00113 -0.00008 -0.00121 0.00190 D87 0.00262 -0.00000 -0.00125 -0.00003 -0.00128 0.00134 D88 -3.13897 -0.00000 -0.00125 -0.00003 -0.00128 -3.14026 D89 -3.14129 -0.00000 -0.00007 -0.00000 -0.00007 -3.14136 D90 0.00069 -0.00000 -0.00014 -0.00001 -0.00015 0.00054 D91 0.00030 -0.00000 -0.00006 -0.00000 -0.00007 0.00023 D92 -3.14091 -0.00000 -0.00014 -0.00001 -0.00014 -3.14105 D93 3.14158 0.00000 0.00006 0.00000 0.00006 -3.14155 D94 -0.00007 0.00000 0.00005 0.00000 0.00005 -0.00001 D95 -0.00001 0.00000 0.00005 0.00000 0.00005 0.00004 D96 3.14153 0.00000 0.00005 0.00000 0.00005 3.14158 D97 -0.00033 0.00000 0.00003 0.00000 0.00004 -0.00030 D98 3.14150 0.00000 -0.00000 0.00000 -0.00000 3.14150 D99 3.14088 0.00000 0.00010 0.00001 0.00011 3.14099 D100 -0.00047 0.00000 0.00007 0.00000 0.00007 -0.00040 D101 0.00007 0.00000 0.00001 0.00000 0.00001 0.00009 D102 -3.14127 0.00000 -0.00001 0.00000 -0.00000 -3.14127 D103 3.14143 0.00000 0.00005 0.00000 0.00005 3.14148 D104 0.00009 0.00000 0.00003 0.00000 0.00003 0.00012 D105 0.00021 -0.00000 -0.00003 -0.00000 -0.00003 0.00018 D106 -3.14156 -0.00000 -0.00002 -0.00000 -0.00002 -3.14158 D107 3.14155 -0.00000 -0.00001 -0.00000 -0.00001 3.14154 D108 -0.00022 -0.00000 0.00000 -0.00000 0.00000 -0.00022 D109 -0.00024 0.00000 -0.00000 0.00000 -0.00000 -0.00025 D110 3.14140 0.00000 -0.00000 0.00000 -0.00000 3.14140 D111 3.14153 -0.00000 -0.00001 -0.00000 -0.00002 3.14151 D112 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00003 Item Value Threshold Converged? Maximum Force 0.000047 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.004184 0.000006 NO RMS Displacement 0.000744 0.000004 NO Predicted change in Energy=-8.563459D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.731549 5.276572 7.318535 2 9 0 -1.123886 7.879392 3.770908 3 9 0 3.834848 9.718442 3.961566 4 8 0 3.138737 5.677415 4.877533 5 1 0 3.376251 5.429573 3.957990 6 7 0 5.318460 7.406352 0.969788 7 7 0 4.495434 6.001538 2.519310 8 7 0 4.997143 7.112790 3.110389 9 7 0 2.016922 7.547428 8.471872 10 7 0 -0.447560 9.373983 15.438027 11 6 0 4.708458 6.227806 1.237400 12 6 0 5.478015 7.936291 2.169590 13 6 0 4.934039 7.259728 4.555210 14 6 0 3.530280 6.987186 5.059327 15 6 0 2.380894 8.044646 4.920353 16 6 0 1.044660 7.520705 4.566016 17 6 0 0.091211 8.348506 4.104857 18 6 0 0.284112 9.778980 4.193313 19 6 0 1.559668 10.218000 4.182488 20 6 0 2.590052 9.396008 4.384430 21 6 0 3.039368 7.615072 6.291359 22 6 0 2.289994 6.927940 7.363113 23 6 0 1.088783 5.482442 8.895106 24 6 0 1.332781 6.743697 9.357250 25 6 0 0.942527 7.293455 10.668688 26 6 0 0.248561 6.521641 11.607380 27 6 0 -0.111106 7.051287 12.833616 28 6 0 0.221381 8.373989 13.143044 29 6 0 0.914460 9.155261 12.214519 30 6 0 1.268985 8.614859 10.990388 31 6 0 -0.148850 8.927290 14.412775 32 1 0 4.413759 5.518574 0.477259 33 1 0 5.924588 8.892295 2.399340 34 1 0 0.837507 6.467156 4.694158 35 1 0 -0.578680 10.399345 4.429779 36 1 0 3.646472 8.420129 6.691355 37 1 0 0.578575 4.667833 9.386522 38 1 0 -0.016756 5.494829 11.384758 39 1 0 -0.648485 6.445282 13.553629 40 1 0 1.172007 10.180319 12.454630 41 1 0 1.805786 9.213655 10.265732 42 1 0 5.278900 8.256243 4.811208 43 1 0 5.595155 6.522062 5.016490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245363 0.000000 3 F 5.951749 5.292211 0.000000 4 O 2.845935 4.923746 4.201602 0.000000 5 H 3.744559 5.127167 4.313318 0.981529 0.000000 6 N 7.596610 7.040871 4.061724 4.796967 4.075436 7 N 5.585445 6.055542 4.041268 2.739872 1.910370 8 N 5.634208 6.204108 2.977391 2.938838 2.485747 9 N 2.562891 5.663386 5.325506 4.204128 5.167999 10 N 9.352189 11.781888 12.254257 11.749475 12.726788 11 C 6.837181 6.569828 4.513183 4.002190 3.132661 12 C 6.900851 6.793567 3.014505 4.231749 3.728192 13 C 4.671704 6.139834 2.757881 2.414687 2.476457 14 C 3.356435 4.910938 2.959324 1.379078 1.913851 15 C 3.719565 3.692156 2.415543 2.485949 2.958966 16 C 3.617224 2.337401 3.602854 2.807119 3.190430 17 C 4.738693 1.344638 3.988994 4.125429 4.396956 18 C 5.668665 2.401941 3.558805 5.043796 5.341726 19 C 5.855087 3.583286 2.339831 4.857309 5.126344 20 C 5.129888 4.058308 1.353623 3.791060 4.066025 21 C 2.869506 4.873932 3.238037 2.400685 3.214732 22 C 1.743807 5.046164 4.663046 2.909000 3.875554 23 C 1.714965 6.074428 7.058638 4.514556 5.441545 24 C 2.543193 6.207434 6.650026 4.946342 5.920701 25 C 3.989223 7.224455 7.696204 6.400968 7.377705 26 C 4.705703 8.070774 9.029920 7.372698 8.335960 27 C 6.079565 9.156646 10.069635 8.703348 9.673074 28 C 6.767532 9.481102 9.958123 9.170667 10.148300 29 C 6.299406 8.779365 8.772517 8.418680 9.386769 30 C 4.984037 7.641180 7.563457 7.035023 8.002577 31 C 8.197065 10.737697 11.212651 10.596733 11.574234 32 H 7.352271 6.862004 5.487661 4.584030 3.633158 33 H 7.406316 7.251769 2.736802 4.923196 4.573167 34 H 3.017309 2.587250 4.482366 2.439872 2.839672 35 H 6.318613 2.661113 4.490220 6.026300 6.368884 36 H 3.733930 5.619405 3.028671 3.327194 4.060508 37 H 2.444684 6.689365 8.095807 5.282486 6.154364 38 H 4.431521 8.054973 9.368967 7.234255 8.165393 39 H 6.775458 9.898702 11.082486 9.497752 10.454972 40 H 7.123152 9.272132 8.912698 9.030867 9.981041 41 H 4.918547 7.248860 6.641867 6.581370 7.521519 42 H 5.267716 6.497685 2.223781 3.351873 3.512566 43 H 4.666703 6.967017 3.798472 2.601293 2.690258 6 7 8 9 10 6 N 0.000000 7 N 2.247641 0.000000 8 N 2.184398 1.354978 0.000000 9 N 8.197641 6.630671 6.149482 0.000000 10 N 15.698678 14.237269 13.664862 7.611654 0.000000 11 C 1.353769 1.319041 2.091560 7.830924 15.431810 12 C 1.321294 2.197962 1.339588 7.200635 14.602425 13 C 3.608951 2.433167 1.453643 4.892094 12.323449 14 C 4.483036 2.890451 2.442503 3.774863 11.368264 15 C 4.964240 3.796127 3.314979 3.604579 10.972181 16 C 5.586708 4.290072 4.231710 4.025136 11.129329 17 C 6.167693 5.236353 5.155980 4.839516 11.392218 18 C 6.431574 5.899711 5.522133 5.127233 11.275768 19 C 5.688174 5.400318 4.754783 5.073446 11.464226 20 C 4.802366 4.316431 3.553921 4.522489 11.463402 21 C 5.792835 4.353386 3.768785 2.409276 9.945551 22 C 7.090493 5.402278 5.044649 1.299108 8.870263 23 C 9.187070 7.247448 7.169118 2.303201 7.766225 24 C 9.309902 7.570377 7.251693 1.377653 6.860311 25 C 10.640968 8.983572 8.579070 2.458623 5.385864 26 C 11.817147 10.044872 9.751787 3.743093 4.826416 27 C 13.052076 11.344915 10.983585 4.878470 3.505862 28 C 13.232713 11.694433 11.182695 5.072180 2.591220 29 C 12.202371 10.805851 10.184555 4.219947 3.506272 30 C 10.875255 9.433906 8.845890 2.835796 4.827451 31 C 14.591732 13.099004 12.550601 6.472165 1.157542 32 H 2.150529 2.099976 3.132927 8.589233 16.196332 33 H 2.149194 3.226972 2.128940 7.345350 14.520456 34 H 5.901861 4.281027 4.497526 4.102333 11.204096 35 H 7.463632 6.981205 6.605455 5.586510 11.056676 36 H 6.046455 4.896557 4.044349 2.566570 9.704391 37 H 10.040289 8.017428 8.055519 3.346265 7.734437 38 H 11.857068 9.960562 9.809290 4.102915 5.626936 39 H 13.959983 12.182487 11.890329 5.843233 3.488354 40 H 12.521564 11.279094 10.552547 4.848542 3.489102 41 H 10.100485 8.806756 8.111555 2.457402 5.644104 42 H 3.934512 3.309125 2.068733 4.954128 12.123159 43 H 4.151424 2.777812 2.083218 5.078858 12.379673 11 12 13 14 15 11 C 0.000000 12 C 2.092873 0.000000 13 C 3.481898 2.538666 0.000000 14 C 4.070859 3.611793 1.516229 0.000000 15 C 4.720446 4.143742 2.695918 1.568000 0.000000 16 C 5.116121 5.056699 3.898139 2.589653 1.478374 17 C 5.834265 5.738713 4.984098 3.819869 2.449492 18 C 6.397117 5.870910 5.300888 4.368260 2.816557 19 C 5.874527 4.960988 4.502962 3.884626 2.437688 20 C 4.942565 3.921303 3.176024 2.672440 1.468720 21 C 5.500261 4.799912 2.594274 1.467357 1.580436 22 C 6.622954 6.176806 3.871095 2.617107 2.687447 23 C 8.502828 8.397577 6.064605 4.789401 4.902356 24 C 8.808707 8.382583 6.024528 4.833263 4.740998 25 C 10.211124 9.654976 7.301227 6.185079 5.972984 26 C 11.292188 10.882109 8.498916 7.339170 7.182111 27 C 12.584855 12.072405 9.696853 8.585067 8.355631 28 C 12.902880 12.175404 9.859088 8.844123 8.507914 29 C 11.977544 11.100113 8.855228 7.920848 7.522549 30 C 10.613613 9.797085 7.528647 6.552882 6.197323 31 C 14.299342 13.510709 11.215530 10.236552 9.863303 32 H 1.080588 3.137193 4.464525 4.892106 5.500424 33 H 3.150965 1.079887 2.879972 4.054341 4.430777 34 H 5.195260 5.483257 4.174811 2.766732 2.218487 35 H 7.452976 6.917994 6.345312 5.377983 3.813705 36 H 5.973250 4.902551 2.750904 2.174934 2.208873 37 H 9.268098 9.315118 7.002111 5.728575 5.881996 38 H 11.217566 11.003298 8.617887 7.404031 7.351111 39 H 13.432559 13.013587 10.620708 9.482030 9.288086 40 H 12.407865 11.373628 9.224076 8.393334 7.923878 41 H 9.942413 8.981338 6.798078 5.919265 5.501855 42 H 4.148743 2.668363 1.085130 2.174797 2.907770 43 H 3.892858 3.180975 1.092705 2.117046 3.557946 16 17 18 19 20 16 C 0.000000 17 C 1.344242 0.000000 18 C 2.411876 1.446130 0.000000 19 C 2.772675 2.378528 1.349035 0.000000 20 C 2.436795 2.723899 2.345325 1.333470 0.000000 21 C 2.639047 3.743039 4.083592 3.662251 2.647639 22 C 3.118650 4.179580 4.711648 4.634031 3.879941 23 C 4.785131 5.670622 6.419858 6.697462 6.157597 24 C 4.862374 5.630679 6.081027 6.237020 5.774463 25 C 6.107755 6.702369 6.967196 7.141751 6.828394 26 C 7.156305 7.723344 8.098142 8.397088 8.118840 27 C 8.361182 8.826945 9.069253 9.362776 9.175114 28 C 8.658596 9.039160 9.059559 9.245699 9.130632 29 C 7.822296 8.191167 8.070074 8.127682 8.010983 30 C 6.520740 6.990611 6.966016 7.000147 6.781895 31 C 10.018064 10.326946 10.264026 10.451973 10.406199 32 H 5.663682 6.312876 7.001007 6.630170 5.798826 33 H 5.512662 6.101867 5.984941 4.897922 3.913239 34 H 1.081341 2.108011 3.394889 3.853849 3.427173 35 H 3.307621 2.181804 1.088659 2.160224 3.324094 36 H 3.477851 4.397156 4.403652 3.725789 2.718504 37 H 5.620799 6.456071 7.292458 7.671301 7.170955 38 H 7.192080 7.819981 8.376237 8.755921 8.427291 39 H 9.208716 9.666887 9.979919 10.340581 10.162141 40 H 8.325863 8.616402 8.318581 8.281307 8.231289 41 H 5.994343 6.453266 6.285646 6.170506 5.936163 42 H 4.304640 5.236369 5.258177 4.251643 2.951458 43 H 4.680515 5.870295 6.284291 5.535401 4.205913 21 22 23 24 25 21 C 0.000000 22 C 1.477284 0.000000 23 C 3.890037 2.424742 0.000000 24 C 3.615442 2.219636 1.365238 0.000000 25 C 4.864277 3.588328 2.539046 1.474585 0.000000 26 C 6.102809 4.727191 3.023630 2.507574 1.399439 27 C 7.283164 5.975526 4.406004 3.776843 2.419856 28 C 7.447321 6.306965 5.211372 4.269109 2.794644 29 C 6.478521 5.512639 4.953634 3.762262 2.420062 30 C 5.120030 4.128593 3.772892 2.484443 1.398633 31 C 8.822928 7.722895 6.621434 5.702775 4.228322 32 H 6.331509 7.342457 9.050797 9.478797 10.911686 33 H 5.010350 6.458174 8.786756 8.608930 9.785670 34 H 2.952448 3.073331 4.322125 4.697468 6.032314 35 H 4.930306 5.374420 6.848029 6.426306 7.133344 36 H 1.084753 2.125540 4.475298 3.907760 4.939625 37 H 4.931708 3.482990 1.079532 2.208822 2.944538 38 H 6.306984 4.852683 2.724103 2.737099 2.160564 39 H 8.228562 6.869505 5.064286 4.650167 3.401999 40 H 6.932059 6.144218 5.894675 4.629253 3.402386 41 H 4.457896 3.726144 4.039141 2.673905 2.143539 42 H 2.759973 4.148514 6.475282 6.206944 7.351270 43 H 3.058106 4.073753 6.035881 6.087623 7.361341 26 27 28 29 30 26 C 0.000000 27 C 1.383308 0.000000 28 C 2.406282 1.398511 0.000000 29 C 2.783522 2.421111 1.397463 0.000000 30 C 2.409047 2.783325 2.406121 1.384275 0.000000 31 C 3.716897 2.452459 1.433678 2.452536 3.717607 32 H 11.926215 13.247762 13.643736 12.776300 11.401863 33 H 11.073630 12.193976 12.174661 11.023079 9.775363 34 H 6.938477 8.215343 8.683276 7.986718 6.666432 35 H 8.199931 9.058289 8.981266 8.023676 7.045555 36 H 6.270356 7.329427 7.304633 6.205614 4.916508 37 H 2.911653 4.247231 5.289105 5.314828 4.316024 38 H 1.083649 2.128533 3.381987 3.867096 3.397535 39 H 2.144389 1.083714 2.155263 3.402940 3.867035 40 H 3.867365 3.403066 2.154166 1.083849 2.145711 41 H 3.387021 3.865792 3.390325 2.143745 1.082516 42 H 8.631403 9.739771 9.747402 8.640925 7.374978 43 H 8.486808 9.692728 9.917054 8.980772 7.667008 31 32 33 34 35 31 C 0.000000 32 H 15.054413 0.000000 33 H 13.461445 4.166412 0.000000 34 H 10.073564 5.609958 6.084890 0.000000 35 H 10.100095 8.023016 6.977562 4.187791 0.000000 36 H 8.618701 6.900923 4.882023 3.961462 5.184971 37 H 6.628374 9.736907 9.759439 5.032185 7.665426 38 H 4.579096 11.773002 11.295136 6.814640 8.528878 39 H 2.673599 14.052635 13.176165 8.983255 9.944049 40 H 2.673776 13.255122 11.196200 8.609553 8.216515 41 H 4.593536 10.782827 8.885264 6.286753 6.414817 42 H 11.049926 5.198693 2.576544 4.789625 6.248969 43 H 11.272484 4.796593 3.546266 4.768870 7.313944 36 37 38 39 40 36 H 0.000000 37 H 5.545776 0.000000 38 H 6.633600 2.243054 0.000000 39 H 8.332915 4.693589 2.450804 0.000000 40 H 6.514337 6.336636 4.950919 4.297964 0.000000 41 H 4.098046 4.789943 4.289936 4.949506 2.475357 42 H 2.495322 7.476847 8.881495 10.716501 8.887662 43 H 3.194557 6.906621 8.550064 10.576941 9.395372 41 42 43 41 H 0.000000 42 H 6.536895 0.000000 43 H 7.011315 1.774695 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): 0.3202016 0.0637645 0.0616373 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 2859.4105907679 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000909 -0.000721 0.000476 Rot= 1.000000 0.000015 -0.000007 -0.000038 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1630. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2322 22. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1630. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 2639 2481. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942981 A.U. after 6 cycles NFock= 6 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 0.000001800 0.000002619 -0.000002092 2 9 -0.000004455 -0.000001258 -0.000002017 3 9 -0.000007065 0.000001181 0.000003399 4 8 -0.000000745 -0.000002001 0.000010163 5 1 -0.000000743 0.000000990 -0.000006851 6 7 -0.000002106 -0.000004120 -0.000002900 7 7 0.000003046 -0.000000275 0.000000810 8 7 -0.000005221 -0.000002112 -0.000005854 9 7 -0.000004073 -0.000002938 -0.000002692 10 7 0.000009453 -0.000019925 -0.000038409 11 6 0.000000795 0.000005565 -0.000000721 12 6 0.000006921 -0.000004875 0.000011652 13 6 -0.000003598 -0.000004236 0.000005932 14 6 0.000006807 0.000005302 -0.000008675 15 6 -0.000003966 -0.000005277 0.000015236 16 6 -0.000001502 -0.000002011 -0.000001576 17 6 0.000010339 0.000008904 0.000001184 18 6 0.000000478 0.000002251 -0.000001801 19 6 -0.000003929 -0.000014593 0.000002918 20 6 0.000014096 0.000018843 -0.000009125 21 6 -0.000004618 -0.000002376 -0.000002376 22 6 -0.000002126 -0.000000468 0.000001095 23 6 -0.000000960 0.000002204 0.000002766 24 6 -0.000000041 0.000000704 -0.000000740 25 6 -0.000000196 0.000001072 0.000000375 26 6 -0.000001042 0.000003151 0.000000003 27 6 0.000001807 0.000002011 -0.000004992 28 6 -0.000002541 -0.000003796 0.000000876 29 6 -0.000001970 -0.000004326 0.000000837 30 6 0.000000129 -0.000003863 -0.000001253 31 6 -0.000009940 0.000023306 0.000040288 32 1 0.000000678 0.000000923 -0.000001697 33 1 0.000000977 0.000000778 -0.000002797 34 1 -0.000001068 0.000000631 0.000000241 35 1 0.000003286 0.000004017 0.000001075 36 1 0.000003135 -0.000000043 -0.000000755 37 1 -0.000001738 -0.000001720 -0.000000852 38 1 -0.000002276 -0.000001811 -0.000001958 39 1 -0.000002183 -0.000000361 0.000000520 40 1 0.000000185 0.000000256 0.000001008 41 1 0.000000464 0.000000102 -0.000000458 42 1 0.000000099 -0.000000774 0.000000015 43 1 0.000003607 -0.000001653 0.000000197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040288 RMS 0.000007201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044023 RMS 0.000003757 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= -1.21D-08 DEPred=-8.56D-09 R= 1.41D+00 Trust test= 1.41D+00 RLast= 2.63D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00063 0.00181 0.00390 0.01039 0.01059 Eigenvalues --- 0.01312 0.01460 0.01529 0.01736 0.01804 Eigenvalues --- 0.01854 0.01886 0.01956 0.02096 0.02102 Eigenvalues --- 0.02119 0.02170 0.02175 0.02205 0.02209 Eigenvalues --- 0.02227 0.02235 0.02239 0.02335 0.02399 Eigenvalues --- 0.02426 0.02477 0.02518 0.02539 0.02618 Eigenvalues --- 0.03018 0.03520 0.03995 0.04711 0.05248 Eigenvalues --- 0.05437 0.05603 0.05842 0.06551 0.06758 Eigenvalues --- 0.08713 0.08886 0.09261 0.10775 0.12462 Eigenvalues --- 0.13009 0.15235 0.15856 0.15977 0.16000 Eigenvalues --- 0.16001 0.16006 0.16009 0.16071 0.16161 Eigenvalues --- 0.16728 0.17930 0.18023 0.20365 0.21244 Eigenvalues --- 0.22036 0.22789 0.22918 0.23337 0.23596 Eigenvalues --- 0.23997 0.24138 0.24363 0.24753 0.24997 Eigenvalues --- 0.25039 0.25648 0.25892 0.25978 0.28305 Eigenvalues --- 0.29118 0.30181 0.30919 0.31762 0.32863 Eigenvalues --- 0.33300 0.33412 0.34434 0.35000 0.35179 Eigenvalues --- 0.35272 0.35319 0.35323 0.35422 0.35476 Eigenvalues --- 0.35480 0.35597 0.35713 0.35821 0.35950 Eigenvalues --- 0.35968 0.36272 0.36407 0.40392 0.42179 Eigenvalues --- 0.42753 0.44018 0.45833 0.46196 0.46499 Eigenvalues --- 0.46936 0.47949 0.48446 0.49508 0.49684 Eigenvalues --- 0.49988 0.51133 0.51728 0.52605 0.54638 Eigenvalues --- 0.55398 0.56300 0.58593 0.60389 0.63180 Eigenvalues --- 0.65169 0.69519 1.47199 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-4.95819061D-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: 1.79483 -0.79483 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00054302 RMS(Int)= 0.00000012 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 3.29532 -0.00000 0.00001 -0.00001 0.00000 3.29532 R2 3.24081 0.00000 -0.00001 0.00001 -0.00000 3.24081 R3 2.54100 0.00001 0.00001 0.00000 0.00001 2.54101 R4 2.55798 -0.00001 -0.00001 -0.00001 -0.00002 2.55795 R5 1.85482 0.00001 -0.00002 0.00001 -0.00001 1.85481 R6 2.60608 0.00000 0.00003 0.00000 0.00003 2.60611 R7 2.55825 -0.00001 0.00002 -0.00001 0.00001 2.55826 R8 2.49688 0.00000 0.00002 -0.00000 0.00001 2.49690 R9 2.56054 -0.00000 -0.00001 -0.00000 -0.00001 2.56053 R10 2.49263 0.00000 -0.00001 0.00000 -0.00000 2.49262 R11 2.53145 -0.00000 -0.00002 0.00000 -0.00002 2.53144 R12 2.74699 0.00000 0.00000 0.00001 0.00001 2.74700 R13 2.45496 -0.00000 0.00000 -0.00000 0.00000 2.45496 R14 2.60339 -0.00000 -0.00001 0.00000 -0.00001 2.60338 R15 2.18744 -0.00004 -0.00000 -0.00002 -0.00002 2.18741 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86526 -0.00000 -0.00002 -0.00000 -0.00002 2.86524 R19 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R20 2.06491 0.00000 0.00000 0.00000 0.00001 2.06492 R21 2.96309 0.00001 -0.00005 -0.00001 -0.00006 2.96303 R22 2.77290 0.00000 0.00000 0.00001 0.00002 2.77292 R23 2.79372 0.00000 -0.00000 0.00002 0.00002 2.79374 R24 2.77548 0.00001 0.00001 0.00003 0.00004 2.77552 R25 2.98659 -0.00001 0.00003 -0.00002 0.00001 2.98660 R26 2.54025 0.00000 -0.00001 -0.00000 -0.00001 2.54024 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73279 -0.00000 0.00001 0.00000 0.00001 2.73280 R29 2.54931 -0.00001 -0.00000 -0.00002 -0.00002 2.54929 R30 2.05727 0.00000 -0.00000 -0.00000 -0.00000 2.05726 R31 2.51989 -0.00001 -0.00000 -0.00001 -0.00001 2.51988 R32 2.79166 -0.00000 -0.00001 0.00001 -0.00001 2.79166 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57993 -0.00000 -0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64456 -0.00000 -0.00000 -0.00000 -0.00001 2.64455 R38 2.64303 -0.00000 -0.00001 -0.00000 -0.00001 2.64302 R39 2.61407 -0.00000 0.00001 -0.00000 0.00001 2.61408 R40 2.04780 0.00000 -0.00000 0.00000 0.00000 2.04780 R41 2.64280 -0.00000 -0.00001 -0.00000 -0.00001 2.64279 R42 2.04792 0.00000 -0.00000 0.00000 0.00000 2.04792 R43 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R44 2.70926 0.00000 -0.00000 0.00001 0.00000 2.70926 R45 2.61590 0.00000 0.00001 -0.00000 0.00001 2.61591 R46 2.04818 0.00000 -0.00000 0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 0.00000 -0.00001 0.00001 -0.00000 1.55364 A2 1.86984 -0.00000 0.00000 -0.00002 -0.00002 1.86982 A3 1.79679 -0.00000 -0.00002 -0.00000 -0.00002 1.79677 A4 1.79617 -0.00000 0.00000 -0.00001 -0.00001 1.79616 A5 1.90786 -0.00000 0.00001 -0.00000 0.00001 1.90787 A6 2.09486 0.00001 0.00001 0.00002 0.00002 2.09489 A7 2.28034 -0.00000 -0.00001 -0.00002 -0.00003 2.28031 A8 1.95486 0.00000 -0.00000 0.00001 0.00001 1.95486 A9 1.99788 0.00000 0.00000 0.00001 0.00001 1.99789 A10 2.15942 -0.00000 -0.00002 -0.00001 -0.00002 2.15940 A11 2.12588 0.00000 0.00001 -0.00000 0.00001 2.12589 A12 1.92604 0.00000 0.00000 0.00000 0.00001 1.92605 A13 2.21204 -0.00000 0.00000 -0.00002 -0.00002 2.21202 A14 2.14510 0.00000 -0.00001 0.00002 0.00001 2.14511 A15 1.93102 0.00001 -0.00001 0.00002 0.00001 1.93103 A16 1.88969 -0.00000 -0.00000 -0.00002 -0.00002 1.88967 A17 1.90189 -0.00000 -0.00000 0.00000 -0.00000 1.90189 A18 1.96153 -0.00000 -0.00001 -0.00001 -0.00002 1.96151 A19 1.87386 -0.00000 0.00002 0.00001 0.00003 1.87389 A20 1.90507 0.00000 -0.00000 -0.00000 -0.00000 1.90506 A21 1.97115 -0.00000 -0.00001 -0.00000 -0.00001 1.97114 A22 2.00502 -0.00000 0.00001 -0.00001 -0.00000 2.00502 A23 2.00655 -0.00000 -0.00001 0.00000 -0.00001 2.00654 A24 2.12699 0.00001 -0.00001 0.00002 0.00002 2.12701 A25 2.10829 0.00000 0.00001 -0.00001 0.00000 2.10829 A26 2.03173 -0.00000 0.00003 -0.00000 0.00003 2.03175 A27 2.15132 0.00000 0.00000 -0.00000 0.00000 2.15133 A28 1.94695 -0.00000 -0.00001 -0.00001 -0.00002 1.94693 A29 2.08079 -0.00000 0.00001 -0.00001 0.00000 2.08079 A30 2.10284 0.00000 -0.00003 0.00002 -0.00001 2.10282 A31 2.10026 -0.00000 0.00001 -0.00000 0.00001 2.10026 A32 2.08294 0.00000 -0.00000 0.00000 -0.00000 2.08293 A33 2.09990 -0.00000 -0.00001 0.00000 -0.00001 2.09990 A34 2.10751 -0.00000 -0.00001 -0.00000 -0.00001 2.10750 A35 2.07240 0.00000 0.00002 -0.00000 0.00002 2.07242 A36 2.08696 0.00000 -0.00001 0.00000 -0.00001 2.08695 A37 2.03481 -0.00000 -0.00001 -0.00003 -0.00003 2.03478 A38 2.06150 0.00000 0.00002 0.00002 0.00004 2.06153 A39 2.17203 -0.00000 -0.00001 0.00000 -0.00001 2.17202 A40 2.12798 0.00001 0.00000 0.00005 0.00005 2.12803 A41 2.05343 0.00001 -0.00000 0.00002 0.00002 2.05345 A42 2.11349 -0.00000 0.00001 0.00001 0.00002 2.11351 A43 2.10877 -0.00001 -0.00001 -0.00004 -0.00005 2.10872 A44 2.18930 -0.00000 0.00001 0.00000 0.00001 2.18931 A45 2.02632 0.00000 0.00000 -0.00001 -0.00000 2.02632 A46 2.14651 -0.00000 0.00001 -0.00001 0.00001 2.14651 A47 1.92980 0.00000 -0.00002 0.00001 -0.00002 1.92978 A48 1.94076 0.00000 0.00001 0.00000 0.00001 1.94077 A49 1.98896 -0.00000 0.00001 -0.00001 -0.00000 1.98896 A50 2.19491 -0.00000 0.00001 0.00000 0.00001 2.19492 A51 2.09904 0.00000 -0.00001 0.00000 -0.00001 2.09903 A52 1.93382 -0.00000 0.00002 -0.00001 0.00001 1.93383 A53 2.10021 -0.00000 -0.00002 0.00000 -0.00002 2.10020 A54 2.24913 0.00000 0.00001 0.00000 0.00001 2.24914 A55 1.99344 -0.00000 -0.00001 0.00000 -0.00001 1.99343 A56 2.07772 -0.00000 -0.00000 0.00000 -0.00000 2.07771 A57 2.21203 0.00000 0.00001 -0.00000 0.00001 2.21204 A58 2.12019 0.00000 0.00001 -0.00000 0.00001 2.12020 A59 2.08866 0.00000 -0.00000 0.00000 -0.00000 2.08866 A60 2.07433 -0.00000 -0.00000 -0.00000 -0.00001 2.07433 A61 2.10873 0.00000 0.00000 0.00000 0.00000 2.10874 A62 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A63 2.07288 0.00000 -0.00000 0.00000 -0.00000 2.07288 A64 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A65 2.09876 -0.00000 -0.00000 0.00000 -0.00000 2.09876 A66 2.09413 -0.00000 0.00000 -0.00001 -0.00000 2.09413 A67 2.09400 -0.00000 -0.00000 -0.00001 -0.00001 2.09399 A68 2.09390 0.00000 0.00000 0.00001 0.00001 2.09391 A69 2.09528 -0.00000 -0.00000 0.00000 0.00000 2.09528 A70 2.09017 0.00000 -0.00001 0.00001 0.00000 2.09017 A71 2.09369 -0.00000 0.00000 -0.00001 -0.00000 2.09369 A72 2.09932 -0.00000 0.00000 -0.00000 0.00000 2.09932 A73 2.10883 -0.00000 0.00001 -0.00000 0.00000 2.10884 A74 2.07645 0.00000 -0.00000 0.00000 -0.00000 2.07645 A75 2.09790 0.00000 -0.00001 0.00000 -0.00000 2.09790 A76 3.14162 -0.00001 0.00001 -0.00004 -0.00003 3.14159 A77 3.14184 -0.00000 -0.00003 0.00004 0.00002 3.14185 D1 0.00923 -0.00000 0.00001 -0.00003 -0.00002 0.00921 D2 3.12523 -0.00000 0.00003 -0.00003 0.00000 3.12524 D3 -0.00789 0.00000 0.00001 0.00002 0.00002 -0.00786 D4 3.13980 0.00000 0.00010 0.00001 0.00010 3.13991 D5 -0.81288 -0.00000 -0.00009 -0.00010 -0.00019 -0.81307 D6 1.73380 0.00000 -0.00011 -0.00007 -0.00017 1.73363 D7 2.95484 -0.00000 -0.00008 -0.00008 -0.00016 2.95468 D8 -0.00821 -0.00000 0.00002 -0.00002 0.00001 -0.00820 D9 3.13398 0.00000 -0.00000 0.00001 0.00001 3.13398 D10 0.00773 -0.00000 -0.00003 0.00000 -0.00002 0.00771 D11 -3.13189 0.00000 0.00001 0.00001 0.00003 -3.13186 D12 -0.00004 -0.00000 -0.00000 -0.00002 -0.00003 -0.00007 D13 3.12639 -0.00000 0.00008 0.00001 0.00010 3.12649 D14 0.00522 0.00000 -0.00001 0.00002 0.00001 0.00523 D15 -3.13695 0.00000 0.00001 0.00000 0.00001 -3.13694 D16 -0.00512 0.00000 0.00002 0.00001 0.00003 -0.00509 D17 3.13459 0.00000 -0.00002 0.00000 -0.00002 3.13457 D18 -3.12941 0.00000 -0.00008 -0.00003 -0.00011 -3.12952 D19 0.01030 -0.00000 -0.00012 -0.00004 -0.00016 0.01014 D20 -0.87142 0.00000 0.00008 0.00008 0.00017 -0.87126 D21 -3.02813 -0.00000 0.00010 0.00009 0.00019 -3.02793 D22 1.18494 0.00000 0.00010 0.00011 0.00021 1.18515 D23 2.25131 0.00000 0.00019 0.00013 0.00032 2.25163 D24 0.09461 0.00000 0.00021 0.00014 0.00035 0.09496 D25 -1.97551 0.00000 0.00021 0.00015 0.00036 -1.97515 D26 -0.00785 0.00000 -0.00002 0.00003 0.00001 -0.00784 D27 -3.12540 0.00000 -0.00004 0.00003 -0.00001 -3.12542 D28 0.00156 -0.00000 0.00003 -0.00001 0.00001 0.00157 D29 -3.14053 -0.00000 -0.00002 -0.00001 -0.00004 -3.14056 D30 1.14995 0.00000 0.00003 0.00000 0.00004 1.14999 D31 -1.34982 -0.00000 0.00004 -0.00001 0.00003 -1.34979 D32 -2.65842 -0.00000 0.00001 -0.00001 0.00000 -2.65842 D33 -3.01854 0.00000 0.00002 -0.00001 0.00001 -3.01853 D34 0.76488 -0.00000 0.00003 -0.00003 -0.00000 0.76487 D35 -0.54373 -0.00000 -0.00000 -0.00003 -0.00003 -0.54376 D36 -0.92348 0.00000 0.00003 -0.00001 0.00001 -0.92347 D37 2.85993 -0.00000 0.00004 -0.00003 0.00000 2.85994 D38 1.55133 -0.00000 0.00001 -0.00003 -0.00002 1.55131 D39 -0.03815 -0.00000 -0.00000 0.00000 0.00000 -0.03815 D40 -2.56382 -0.00000 -0.00005 0.00003 -0.00002 -2.56384 D41 2.45026 -0.00000 -0.00001 0.00002 0.00001 2.45027 D42 -0.07541 0.00000 -0.00006 0.00005 -0.00001 -0.07542 D43 0.10057 0.00000 -0.00002 0.00000 -0.00002 0.10055 D44 2.67387 0.00000 0.00002 -0.00000 0.00002 2.67389 D45 -2.36171 0.00000 -0.00000 0.00002 0.00002 -2.36169 D46 0.21160 0.00000 0.00004 0.00002 0.00006 0.21165 D47 -2.85277 -0.00000 -0.00007 -0.00002 -0.00010 -2.85287 D48 0.30323 -0.00000 -0.00010 -0.00001 -0.00010 0.30313 D49 -0.25730 -0.00000 -0.00003 -0.00005 -0.00008 -0.25738 D50 2.89870 0.00000 -0.00005 -0.00003 -0.00008 2.89862 D51 2.32170 -0.00000 -0.00009 -0.00004 -0.00013 2.32157 D52 -0.80549 0.00000 -0.00012 -0.00002 -0.00013 -0.80563 D53 0.03062 -0.00000 0.00008 0.00004 0.00012 0.03074 D54 3.04233 -0.00000 0.00007 0.00003 0.00010 3.04243 D55 -2.52103 -0.00000 0.00002 0.00007 0.00009 -2.52094 D56 0.49068 -0.00000 0.00001 0.00005 0.00007 0.49075 D57 1.19121 0.00000 0.00007 0.00007 0.00014 1.19135 D58 -2.08026 0.00000 0.00006 0.00005 0.00011 -2.08015 D59 -0.21489 -0.00000 0.00004 -0.00000 0.00004 -0.21485 D60 -2.56668 -0.00000 0.00005 -0.00001 0.00004 -2.56664 D61 2.31328 -0.00000 -0.00002 0.00000 -0.00002 2.31327 D62 -0.03851 -0.00000 -0.00001 -0.00001 -0.00002 -0.03852 D63 3.13312 -0.00000 0.00001 0.00000 0.00001 3.13313 D64 -0.20401 -0.00000 0.00000 0.00001 0.00001 -0.20400 D65 -0.02302 -0.00000 0.00003 -0.00001 0.00002 -0.02300 D66 2.92304 -0.00000 0.00002 -0.00001 0.00001 2.92305 D67 -2.84906 -0.00000 0.00004 0.00002 0.00005 -2.84901 D68 0.46851 0.00000 0.00006 0.00004 0.00010 0.46861 D69 0.48413 0.00000 0.00005 0.00001 0.00006 0.48419 D70 -2.48148 0.00000 0.00007 0.00004 0.00011 -2.48137 D71 -0.25696 0.00000 -0.00007 0.00000 -0.00007 -0.25703 D72 2.69626 0.00000 -0.00009 -0.00002 -0.00011 2.69615 D73 2.76716 0.00000 0.00003 -0.00005 -0.00002 2.76714 D74 -0.24006 -0.00000 0.00004 -0.00003 0.00000 -0.24006 D75 -0.09167 0.00000 -0.00006 0.00009 0.00003 -0.09164 D76 3.02285 0.00000 -0.00003 0.00009 0.00005 3.02290 D77 1.24733 0.00000 -0.00008 0.00009 0.00000 1.24733 D78 -1.92134 0.00000 -0.00006 0.00008 0.00002 -1.92131 D79 -2.68831 0.00000 -0.00010 0.00010 -0.00001 -2.68831 D80 0.42622 0.00000 -0.00008 0.00009 0.00002 0.42623 D81 0.00541 -0.00000 -0.00002 -0.00001 -0.00002 0.00539 D82 -3.13564 -0.00000 0.00004 -0.00001 0.00003 -3.13562 D83 3.14024 -0.00000 -0.00012 0.00000 -0.00011 3.14013 D84 -0.00081 -0.00000 -0.00007 0.00000 -0.00006 -0.00087 D85 -3.13969 -0.00000 -0.00096 0.00003 -0.00093 -3.14062 D86 0.00190 -0.00000 -0.00096 0.00003 -0.00093 0.00097 D87 0.00134 -0.00000 -0.00102 0.00003 -0.00099 0.00035 D88 -3.14026 -0.00000 -0.00102 0.00003 -0.00099 -3.14124 D89 -3.14136 -0.00000 -0.00006 0.00000 -0.00006 -3.14142 D90 0.00054 -0.00000 -0.00012 0.00000 -0.00011 0.00043 D91 0.00023 -0.00000 -0.00005 -0.00000 -0.00006 0.00018 D92 -3.14105 -0.00000 -0.00011 0.00000 -0.00011 -3.14116 D93 -3.14155 0.00000 0.00004 -0.00000 0.00004 -3.14151 D94 -0.00001 0.00000 0.00004 -0.00000 0.00004 0.00003 D95 0.00004 0.00000 0.00004 0.00000 0.00004 0.00008 D96 3.14158 0.00000 0.00004 0.00000 0.00004 -3.14157 D97 -0.00030 0.00000 0.00003 0.00000 0.00003 -0.00027 D98 3.14150 0.00000 -0.00000 0.00000 -0.00000 3.14150 D99 3.14099 0.00000 0.00009 -0.00000 0.00009 3.14108 D100 -0.00040 0.00000 0.00006 -0.00000 0.00006 -0.00034 D101 0.00009 0.00000 0.00001 0.00000 0.00001 0.00010 D102 -3.14127 0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14148 0.00000 0.00004 0.00000 0.00004 3.14152 D104 0.00012 0.00000 0.00003 -0.00000 0.00003 0.00015 D105 0.00018 -0.00000 -0.00002 0.00000 -0.00002 0.00016 D106 -3.14158 -0.00000 -0.00001 -0.00000 -0.00001 -3.14159 D107 3.14154 -0.00000 -0.00001 0.00000 -0.00001 3.14153 D108 -0.00022 -0.00000 0.00000 -0.00000 0.00000 -0.00022 D109 -0.00025 -0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D110 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D111 3.14151 -0.00000 -0.00001 0.00000 -0.00001 3.14150 D112 -0.00003 -0.00000 -0.00001 0.00000 -0.00001 -0.00004 Item Value Threshold Converged? Maximum Force 0.000044 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.003024 0.000006 NO RMS Displacement 0.000543 0.000004 NO Predicted change in Energy=-6.002590D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.731829 5.276494 7.318655 2 9 0 -1.124036 7.878837 3.771049 3 9 0 3.834469 9.718490 3.961312 4 8 0 3.138927 5.677409 4.877577 5 1 0 3.376322 5.429627 3.957990 6 7 0 5.318731 7.406451 0.969778 7 7 0 4.495387 6.001758 2.519254 8 7 0 4.997138 7.112972 3.110353 9 7 0 2.016880 7.547469 8.471837 10 7 0 -0.447462 9.374043 15.438033 11 6 0 4.708572 6.227976 1.237363 12 6 0 5.478218 7.936388 2.169598 13 6 0 4.934018 7.259934 4.555174 14 6 0 3.530303 6.987253 5.059305 15 6 0 2.380798 8.044531 4.920300 16 6 0 1.044607 7.520429 4.566006 17 6 0 0.091022 8.348116 4.104936 18 6 0 0.283748 9.778616 4.193443 19 6 0 1.559250 10.217755 4.182485 20 6 0 2.589771 9.395922 4.384325 21 6 0 3.039325 7.615116 6.291333 22 6 0 2.290052 6.927941 7.363124 23 6 0 1.089042 5.482387 8.895214 24 6 0 1.332844 6.743712 9.357268 25 6 0 0.942544 7.293502 10.668677 26 6 0 0.247714 6.522014 11.606994 27 6 0 -0.111928 7.051671 12.833238 28 6 0 0.221427 8.374062 13.143039 29 6 0 0.915333 9.155021 12.214869 30 6 0 1.269836 8.614604 10.990733 31 6 0 -0.148776 8.927378 14.412775 32 1 0 4.413883 5.518768 0.477196 33 1 0 5.924852 8.892361 2.399366 34 1 0 0.837602 6.466843 4.694105 35 1 0 -0.579064 10.398884 4.430087 36 1 0 3.646318 8.420287 6.691276 37 1 0 0.579031 4.667702 9.386711 38 1 0 -0.018356 5.495465 11.384053 39 1 0 -0.649982 6.445917 13.552958 40 1 0 1.173543 10.179846 12.455262 41 1 0 1.807275 9.213164 10.266350 42 1 0 5.278747 8.256508 4.811130 43 1 0 5.595252 6.522376 5.016469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245347 0.000000 3 F 5.951821 5.292192 0.000000 4 O 2.845966 4.923773 4.201625 0.000000 5 H 3.744580 5.127066 4.313265 0.981525 0.000000 6 N 7.596765 7.041273 4.061753 4.797085 4.075561 7 N 5.585474 6.055439 4.041094 2.739867 1.910393 8 N 5.634244 6.204179 2.977357 2.938856 2.485797 9 N 2.562891 5.663264 5.325580 4.204144 5.167994 10 N 9.352193 11.781846 12.254334 11.749491 12.726788 11 C 6.837282 6.569949 4.513052 4.002257 3.132740 12 C 6.900961 6.793947 3.014637 4.231834 3.728293 13 C 4.671710 6.139862 2.757930 2.414680 2.476504 14 C 3.356467 4.910946 2.959351 1.379091 1.913846 15 C 3.719583 3.692166 2.415565 2.485931 2.958857 16 C 3.617264 2.337397 3.602840 2.807130 3.190303 17 C 4.738681 1.344644 3.988978 4.125455 4.396859 18 C 5.668597 2.401964 3.558809 5.043807 5.341644 19 C 5.855032 3.583272 2.339830 4.857291 5.126238 20 C 5.129916 4.058327 1.353611 3.791070 4.065947 21 C 2.869511 4.873906 3.238122 2.400695 3.214720 22 C 1.743808 5.046107 4.663123 2.909015 3.875547 23 C 1.714965 6.074352 7.058705 4.514584 5.441564 24 C 2.543198 6.207303 6.650096 4.946370 5.920712 25 C 3.989227 7.224309 7.696268 6.400992 7.377712 26 C 4.705716 8.069987 9.029879 7.372756 8.335992 27 C 6.079582 9.155973 10.069610 8.703402 9.673105 28 C 6.767547 9.481018 9.958196 9.170693 10.148310 29 C 6.299408 8.779850 8.772688 8.418671 9.386751 30 C 4.984032 7.641715 7.563641 7.035005 8.002552 31 C 8.197083 10.737640 11.212724 10.596759 11.574244 32 H 7.352392 6.862065 5.487481 4.584106 3.633236 33 H 7.406439 7.252280 2.737127 4.923294 4.573275 34 H 3.017422 2.587235 4.482343 2.439870 2.839504 35 H 6.318459 2.661195 4.490206 6.026278 6.368788 36 H 3.733939 5.619357 3.028768 3.327210 4.060517 37 H 2.444673 6.689356 8.095881 5.282506 6.154379 38 H 4.431541 8.053621 9.368846 7.234347 8.165451 39 H 6.775478 9.897662 11.082405 9.497825 10.455017 40 H 7.123150 9.273028 8.912943 9.030835 9.981004 41 H 4.918533 7.249962 6.642167 6.581318 7.521468 42 H 5.267713 6.497695 2.223853 3.351865 3.512596 43 H 4.666725 6.967057 3.798534 2.601306 2.690377 6 7 8 9 10 6 N 0.000000 7 N 2.247651 0.000000 8 N 2.184402 1.354972 0.000000 9 N 8.197744 6.630646 6.149491 0.000000 10 N 15.698752 14.237237 13.664839 7.611651 0.000000 11 C 1.353772 1.319040 2.091549 7.830957 15.431832 12 C 1.321302 2.197956 1.339579 7.200718 14.602463 13 C 3.608953 2.433182 1.453648 4.892098 12.323409 14 C 4.483128 2.890406 2.442504 3.774873 11.368262 15 C 4.964396 3.795976 3.314958 3.604570 10.972209 16 C 5.586948 4.289923 4.231720 4.025116 11.129381 17 C 6.168055 5.236241 5.156041 4.839400 11.392172 18 C 6.431971 5.899616 5.522209 5.127028 11.275599 19 C 5.688464 5.400173 4.754810 5.073302 11.464122 20 C 4.802537 4.316273 3.553911 4.522470 11.463408 21 C 5.792943 4.353346 3.768795 2.409267 9.945533 22 C 7.090610 5.402259 5.044662 1.299109 8.870262 23 C 9.187210 7.247469 7.169145 2.303192 7.766229 24 C 9.310022 7.570377 7.251714 1.377650 6.860309 25 C 10.641072 8.983563 8.579079 2.458618 5.385864 26 C 11.817268 10.044920 9.751881 3.743089 4.826406 27 C 13.052189 11.344953 10.983662 4.878469 3.505845 28 C 13.232803 11.694416 11.182690 5.072182 2.591211 29 C 12.202438 10.805777 10.184464 4.219943 3.506275 30 C 10.875327 9.433828 8.845794 2.835787 4.827457 31 C 14.591814 13.098983 12.550588 6.472168 1.157530 32 H 2.150520 2.099981 3.132920 8.589269 16.196372 33 H 2.149194 3.226969 2.128938 7.345467 14.520511 34 H 5.902033 4.280850 4.497499 4.102403 11.204249 35 H 7.464072 6.981121 6.605523 5.586164 11.056333 36 H 6.046517 4.896526 4.044354 2.566569 9.704352 37 H 10.040432 8.017451 8.055538 3.346261 7.734457 38 H 11.857213 9.960666 9.809466 4.102915 5.626923 39 H 13.960107 12.182558 11.890455 5.843232 3.488330 40 H 12.521607 11.278977 10.552389 4.848535 3.489112 41 H 10.100535 8.806621 8.111371 2.457387 5.644114 42 H 3.934487 3.309116 2.068725 4.954119 12.123095 43 H 4.151357 2.777918 2.083224 5.078891 12.379636 11 12 13 14 15 11 C 0.000000 12 C 2.092866 0.000000 13 C 3.481901 2.538645 0.000000 14 C 4.070879 3.611874 1.516218 0.000000 15 C 4.720427 4.143920 2.695893 1.567967 0.000000 16 C 5.116145 5.056946 3.898140 2.589653 1.478382 17 C 5.834359 5.739072 4.984121 3.819872 2.449501 18 C 6.397228 5.871310 5.300907 4.368242 2.816556 19 C 5.874548 4.961317 4.502961 3.884585 2.437666 20 C 4.942527 3.921529 3.176024 2.672430 1.468740 21 C 5.500287 4.800012 2.594275 1.467366 1.580439 22 C 6.623001 6.176899 3.871093 2.617121 2.687452 23 C 8.502916 8.397672 6.064607 4.789423 4.902362 24 C 8.808767 8.382673 6.024537 4.833283 4.740994 25 C 10.211170 9.655050 7.301226 6.185090 5.972977 26 C 11.292252 10.882237 8.499067 7.339215 7.181920 27 C 12.584912 12.072518 9.696973 8.585106 8.355480 28 C 12.902917 12.175460 9.859068 8.844131 8.507932 29 C 11.977558 11.100111 8.855061 7.920820 7.522733 30 C 10.613629 9.797085 7.528464 6.552848 6.197530 31 C 14.299374 13.510756 11.215501 10.236558 9.863329 32 H 1.080589 3.137184 4.464539 4.892124 5.500371 33 H 3.150958 1.079889 2.879944 4.054451 4.431054 34 H 5.195241 5.483431 4.174796 2.766737 2.218494 35 H 7.453123 6.918407 6.345291 5.377920 3.813668 36 H 5.973255 4.902610 2.750912 2.174942 2.208866 37 H 9.268195 9.315206 7.002094 5.728592 5.882020 38 H 11.217653 11.003482 8.618175 7.404111 7.350767 39 H 13.432627 13.013732 10.620913 9.482087 9.287840 40 H 12.407858 11.373575 9.223797 8.393280 7.924183 41 H 9.942408 8.981279 6.797732 5.919191 5.502262 42 H 4.148717 2.668325 1.085132 2.174778 2.907742 43 H 3.892880 3.180849 1.092710 2.117064 3.557937 16 17 18 19 20 16 C 0.000000 17 C 1.344238 0.000000 18 C 2.411870 1.446135 0.000000 19 C 2.772636 2.378499 1.349025 0.000000 20 C 2.436804 2.723913 2.345343 1.333462 0.000000 21 C 2.639057 3.743009 4.083513 3.662184 2.647649 22 C 3.118661 4.179524 4.711526 4.633941 3.879949 23 C 4.785147 5.670556 6.419714 6.697359 6.157601 24 C 4.862361 5.630562 6.080816 6.236875 5.774447 25 C 6.107741 6.702238 6.966954 7.141587 6.828367 26 C 7.155933 7.722698 8.097375 8.396544 8.118591 27 C 8.360887 8.826393 9.068564 9.362289 9.174902 28 C 8.658626 9.039081 9.059355 9.245566 9.130625 29 C 7.822641 8.191556 8.070380 8.127929 8.011191 30 C 6.521124 6.991053 6.966379 7.000435 6.782131 31 C 10.018110 10.326887 10.263841 10.451855 10.406199 32 H 5.663659 6.312910 7.001058 6.630126 5.798739 33 H 5.513014 6.102356 5.985501 4.898435 3.913618 34 H 1.081343 2.108006 3.394887 3.853812 3.427180 35 H 3.307610 2.181831 1.088658 2.160208 3.324084 36 H 3.477847 4.397100 4.403533 3.725691 2.718488 37 H 5.620855 6.456063 7.292370 7.671237 7.170983 38 H 7.191393 7.818895 8.375053 8.755081 8.426866 39 H 9.208230 9.666052 9.978940 10.339885 10.161808 40 H 8.326432 8.617135 8.319276 8.281850 8.231661 41 H 5.995076 6.454213 6.286579 6.171235 5.936659 42 H 4.304631 5.236373 5.258172 4.251628 2.951444 43 H 4.680534 5.870330 6.284309 5.535401 4.205923 21 22 23 24 25 21 C 0.000000 22 C 1.477280 0.000000 23 C 3.890030 2.424737 0.000000 24 C 3.615437 2.219639 1.365237 0.000000 25 C 4.864265 3.588327 2.539049 1.474584 0.000000 26 C 6.102804 4.727193 3.023642 2.507574 1.399436 27 C 7.283158 5.975531 4.406021 3.776847 2.419859 28 C 7.447310 6.306972 5.211387 4.269116 2.794653 29 C 6.478498 5.512637 4.953638 3.762262 2.420063 30 C 5.120003 4.128586 3.772886 2.484435 1.398625 31 C 8.822916 7.722902 6.621453 5.702785 4.228334 32 H 6.331530 7.342508 9.050907 9.478869 10.911744 33 H 5.010491 6.458298 8.786866 8.609043 9.785767 34 H 2.952500 3.073416 4.322232 4.697554 6.032403 35 H 4.930146 5.374195 6.847764 6.425946 7.132930 36 H 1.084755 2.125543 4.475294 3.907759 4.939611 37 H 4.931700 3.482984 1.079533 2.208827 2.944554 38 H 6.306991 4.852690 2.724118 2.737101 2.160562 39 H 8.228561 6.869511 5.064304 4.650171 3.402001 40 H 6.932027 6.144212 5.894675 4.629250 3.402385 41 H 4.457855 3.726130 4.039130 2.673894 2.143532 42 H 2.759963 4.148502 6.475270 6.206938 7.351252 43 H 3.058123 4.073772 6.035906 6.087663 7.361371 26 27 28 29 30 26 C 0.000000 27 C 1.383313 0.000000 28 C 2.406285 1.398507 0.000000 29 C 2.783515 2.421101 1.397463 0.000000 30 C 2.409034 2.783318 2.406126 1.384280 0.000000 31 C 3.716906 2.452463 1.433680 2.452538 3.717615 32 H 11.926268 13.247813 13.643789 12.776351 11.401916 33 H 11.073791 12.194119 12.174736 11.023083 9.775372 34 H 6.938231 8.215177 8.683412 7.987129 6.666876 35 H 8.198883 9.057318 8.980881 8.023917 7.045861 36 H 6.270425 7.329476 7.304605 6.205497 4.916376 37 H 2.911683 4.247267 5.289138 5.314848 4.316032 38 H 1.083651 2.128538 3.381989 3.867090 3.397524 39 H 2.144393 1.083714 2.155257 3.402931 3.867027 40 H 3.867357 3.403054 2.154162 1.083848 2.145716 41 H 3.387011 3.865787 3.390331 2.143751 1.082518 42 H 8.631543 9.739879 9.747359 8.640721 7.374761 43 H 8.487119 9.692984 9.917050 8.980502 7.666712 31 32 33 34 35 31 C 0.000000 32 H 15.054463 0.000000 33 H 13.461507 4.166401 0.000000 34 H 10.073715 5.609898 6.085152 0.000000 35 H 10.099730 8.023116 6.978134 4.187791 0.000000 36 H 8.618668 6.900924 4.882116 3.961505 5.184754 37 H 6.628413 9.737035 9.759535 5.032328 7.665230 38 H 4.579105 11.773054 11.295363 6.814077 8.527342 39 H 2.673602 14.052682 13.176347 8.982907 9.942724 40 H 2.673773 13.255169 11.196142 8.610157 8.217240 41 H 4.593544 10.782880 8.885201 6.287485 6.415802 42 H 11.049872 5.198673 2.576502 4.789611 6.248913 43 H 11.272465 4.796651 3.546081 4.768882 7.313913 36 37 38 39 40 36 H 0.000000 37 H 5.545765 0.000000 38 H 6.633745 2.243086 0.000000 39 H 8.333007 4.693626 2.450808 0.000000 40 H 6.514154 6.336653 4.950913 4.297953 0.000000 41 H 4.097791 4.789945 4.289928 4.949501 2.475363 42 H 2.495315 7.476818 8.881778 10.716698 8.887333 43 H 3.194587 6.906613 8.550630 10.577354 9.394905 41 42 43 41 H 0.000000 42 H 6.536493 0.000000 43 H 7.010732 1.774698 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): 0.3201986 0.0637637 0.0616379 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 2859.4067909390 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000763 -0.000601 0.000399 Rot= 1.000000 0.000012 -0.000005 -0.000031 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1457. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2831 1701. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1457. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3308 319. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942982 A.U. after 6 cycles NFock= 6 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 0.000003767 0.000004697 -0.000002317 2 9 -0.000000360 0.000002560 -0.000001281 3 9 -0.000002104 0.000000309 0.000001425 4 8 -0.000001843 0.000002353 0.000012214 5 1 0.000000794 -0.000000332 -0.000007561 6 7 -0.000003887 -0.000006941 0.000008370 7 7 0.000001410 -0.000001953 -0.000000763 8 7 -0.000001555 -0.000001401 0.000002248 9 7 -0.000000774 -0.000001369 -0.000003179 10 7 0.000002211 -0.000007640 -0.000013633 11 6 0.000002204 0.000005802 -0.000009672 12 6 0.000005452 0.000001983 0.000000033 13 6 0.000001508 -0.000001185 0.000004293 14 6 0.000003385 -0.000005109 -0.000006030 15 6 -0.000002464 0.000003515 0.000014134 16 6 0.000000601 -0.000005485 -0.000001307 17 6 0.000003596 0.000005502 0.000000917 18 6 0.000000309 0.000004287 -0.000002378 19 6 -0.000002533 -0.000012100 0.000004076 20 6 0.000008022 0.000011228 -0.000005562 21 6 -0.000003608 0.000000545 -0.000008219 22 6 -0.000003995 0.000000226 0.000001585 23 6 -0.000003867 -0.000002160 0.000004044 24 6 -0.000000241 -0.000000780 -0.000002240 25 6 -0.000001473 -0.000002178 -0.000000152 26 6 -0.000003237 0.000000708 0.000004365 27 6 0.000000972 -0.000003355 -0.000007408 28 6 -0.000001087 0.000000624 -0.000000182 29 6 -0.000000660 -0.000005513 -0.000002863 30 6 0.000001364 0.000005506 0.000002357 31 6 -0.000002610 0.000008691 0.000014821 32 1 0.000000043 -0.000000056 -0.000000004 33 1 0.000001704 -0.000000587 -0.000001533 34 1 -0.000000540 0.000002031 0.000000998 35 1 0.000001539 0.000002383 -0.000000067 36 1 0.000002943 -0.000002368 0.000000172 37 1 -0.000001800 -0.000000149 -0.000000300 38 1 -0.000001883 -0.000000678 -0.000001513 39 1 -0.000002200 -0.000000648 0.000000155 40 1 0.000000543 0.000000981 0.000000660 41 1 -0.000000199 -0.000000740 0.000000727 42 1 0.000000900 -0.000000951 0.000000015 43 1 -0.000000346 -0.000000251 0.000000555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014821 RMS 0.000004253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015470 RMS 0.000002335 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= -7.94D-09 DEPred=-6.00D-09 R= 1.32D+00 Trust test= 1.32D+00 RLast= 2.15D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00056 0.00197 0.00341 0.01009 0.01056 Eigenvalues --- 0.01291 0.01461 0.01527 0.01722 0.01804 Eigenvalues --- 0.01854 0.01886 0.01960 0.02093 0.02097 Eigenvalues --- 0.02119 0.02170 0.02175 0.02206 0.02209 Eigenvalues --- 0.02228 0.02235 0.02239 0.02323 0.02403 Eigenvalues --- 0.02438 0.02472 0.02523 0.02539 0.02612 Eigenvalues --- 0.03068 0.03564 0.04108 0.04728 0.05319 Eigenvalues --- 0.05516 0.05590 0.05825 0.06537 0.06861 Eigenvalues --- 0.08594 0.08902 0.09210 0.10365 0.12328 Eigenvalues --- 0.13120 0.15142 0.15857 0.15980 0.15989 Eigenvalues --- 0.16000 0.16001 0.16009 0.16016 0.16132 Eigenvalues --- 0.16766 0.17787 0.18046 0.20369 0.21263 Eigenvalues --- 0.22039 0.22777 0.22875 0.22983 0.23605 Eigenvalues --- 0.23965 0.24119 0.24373 0.24782 0.24998 Eigenvalues --- 0.25050 0.25672 0.25925 0.26164 0.28335 Eigenvalues --- 0.29318 0.30170 0.31166 0.31904 0.33252 Eigenvalues --- 0.33415 0.33599 0.34562 0.35006 0.35156 Eigenvalues --- 0.35282 0.35328 0.35338 0.35429 0.35475 Eigenvalues --- 0.35493 0.35598 0.35721 0.35823 0.35967 Eigenvalues --- 0.36036 0.36332 0.36430 0.40375 0.42203 Eigenvalues --- 0.42753 0.43646 0.45351 0.46031 0.46655 Eigenvalues --- 0.46938 0.47884 0.48297 0.49614 0.49861 Eigenvalues --- 0.49995 0.51487 0.51672 0.52716 0.54549 Eigenvalues --- 0.55726 0.56320 0.58516 0.60605 0.64193 Eigenvalues --- 0.65343 0.72055 1.37477 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-2.59141298D-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: 1.61505 -0.61505 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00032748 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 0.00000 -0.00001 -0.00001 3.29531 R2 3.24081 0.00000 -0.00000 0.00000 0.00000 3.24082 R3 2.54101 0.00000 0.00001 -0.00000 0.00001 2.54102 R4 2.55795 -0.00000 -0.00001 0.00000 -0.00001 2.55794 R5 1.85481 0.00001 -0.00000 0.00001 0.00001 1.85482 R6 2.60611 -0.00000 0.00002 -0.00000 0.00001 2.60612 R7 2.55826 -0.00001 0.00000 -0.00001 -0.00001 2.55825 R8 2.49690 -0.00000 0.00001 -0.00000 0.00001 2.49690 R9 2.56053 0.00000 -0.00001 0.00001 -0.00000 2.56052 R10 2.49262 0.00000 -0.00000 0.00000 0.00000 2.49263 R11 2.53144 0.00000 -0.00001 0.00000 -0.00001 2.53143 R12 2.74700 0.00000 0.00000 0.00000 0.00001 2.74700 R13 2.45496 -0.00000 0.00000 -0.00000 -0.00000 2.45496 R14 2.60338 0.00000 -0.00000 0.00000 -0.00000 2.60338 R15 2.18741 -0.00002 -0.00001 -0.00000 -0.00002 2.18740 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 0.00000 2.04070 R18 2.86524 0.00000 -0.00001 0.00000 -0.00001 2.86523 R19 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06492 -0.00000 0.00001 -0.00000 0.00000 2.06493 R21 2.96303 0.00001 -0.00004 0.00004 0.00000 2.96303 R22 2.77292 -0.00000 0.00001 -0.00001 0.00000 2.77293 R23 2.79374 0.00000 0.00001 -0.00000 0.00000 2.79374 R24 2.77552 0.00001 0.00002 -0.00000 0.00002 2.77554 R25 2.98660 -0.00001 0.00000 -0.00003 -0.00002 2.98657 R26 2.54024 0.00000 -0.00000 0.00001 0.00000 2.54024 R27 2.04344 -0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73280 -0.00000 0.00001 -0.00001 -0.00001 2.73279 R29 2.54929 -0.00000 -0.00001 0.00000 -0.00001 2.54928 R30 2.05726 0.00000 -0.00000 0.00000 -0.00000 2.05726 R31 2.51988 -0.00000 -0.00001 0.00000 -0.00001 2.51987 R32 2.79166 0.00000 -0.00000 0.00000 -0.00000 2.79165 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 0.00000 -0.00000 2.57992 R35 2.04002 0.00000 0.00000 -0.00000 0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 0.00000 -0.00000 2.78656 R37 2.64455 0.00000 -0.00000 0.00000 -0.00000 2.64455 R38 2.64302 0.00000 -0.00001 0.00001 -0.00000 2.64301 R39 2.61408 -0.00001 0.00001 -0.00001 -0.00000 2.61408 R40 2.04780 0.00000 0.00000 0.00000 0.00000 2.04781 R41 2.64279 0.00000 -0.00001 0.00000 -0.00000 2.64279 R42 2.04792 0.00000 0.00000 0.00000 0.00000 2.04792 R43 2.64082 -0.00000 -0.00000 -0.00000 -0.00000 2.64082 R44 2.70926 0.00000 0.00000 0.00000 0.00000 2.70927 R45 2.61591 -0.00000 0.00001 -0.00000 0.00000 2.61591 R46 2.04818 0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 0.00000 2.04566 A1 1.55364 0.00000 -0.00000 0.00000 -0.00000 1.55364 A2 1.86982 -0.00000 -0.00001 0.00001 -0.00000 1.86982 A3 1.79677 0.00001 -0.00001 0.00002 0.00000 1.79677 A4 1.79616 0.00000 -0.00000 0.00001 0.00000 1.79616 A5 1.90787 -0.00000 0.00000 -0.00001 -0.00000 1.90787 A6 2.09489 0.00001 0.00001 0.00000 0.00002 2.09491 A7 2.28031 -0.00000 -0.00002 0.00000 -0.00002 2.28029 A8 1.95486 0.00000 0.00000 -0.00000 -0.00000 1.95486 A9 1.99789 -0.00000 0.00001 -0.00001 -0.00001 1.99789 A10 2.15940 0.00000 -0.00001 0.00001 -0.00000 2.15939 A11 2.12589 0.00000 0.00001 0.00000 0.00001 2.12590 A12 1.92605 -0.00000 0.00000 -0.00001 -0.00000 1.92605 A13 2.21202 -0.00000 -0.00001 -0.00000 -0.00001 2.21201 A14 2.14511 0.00000 0.00001 0.00001 0.00001 2.14512 A15 1.93103 0.00000 0.00000 -0.00000 0.00000 1.93103 A16 1.88967 -0.00000 -0.00001 0.00000 -0.00001 1.88966 A17 1.90189 -0.00000 -0.00000 0.00000 0.00000 1.90189 A18 1.96151 -0.00000 -0.00001 0.00001 0.00000 1.96151 A19 1.87389 -0.00000 0.00002 -0.00001 0.00001 1.87390 A20 1.90506 0.00000 -0.00000 0.00000 -0.00000 1.90506 A21 1.97114 -0.00000 -0.00001 -0.00000 -0.00001 1.97113 A22 2.00502 -0.00000 -0.00000 0.00001 0.00001 2.00502 A23 2.00654 -0.00000 -0.00001 -0.00001 -0.00001 2.00652 A24 2.12701 0.00001 0.00001 0.00001 0.00002 2.12703 A25 2.10829 0.00000 0.00000 0.00000 0.00001 2.10830 A26 2.03175 -0.00000 0.00002 -0.00002 -0.00001 2.03175 A27 2.15133 0.00000 0.00000 -0.00002 -0.00001 2.15131 A28 1.94693 -0.00000 -0.00001 0.00001 0.00000 1.94693 A29 2.08079 -0.00000 0.00000 0.00000 0.00000 2.08079 A30 2.10282 0.00000 -0.00001 0.00002 0.00001 2.10284 A31 2.10026 -0.00000 0.00000 -0.00000 0.00000 2.10027 A32 2.08293 0.00000 -0.00000 0.00000 0.00000 2.08294 A33 2.09990 0.00000 -0.00000 -0.00000 -0.00001 2.09989 A34 2.10750 0.00000 -0.00001 -0.00000 -0.00001 2.10749 A35 2.07242 -0.00000 0.00001 -0.00001 0.00000 2.07242 A36 2.08695 0.00000 -0.00001 0.00001 0.00000 2.08695 A37 2.03478 -0.00000 -0.00002 0.00001 -0.00001 2.03476 A38 2.06153 0.00000 0.00002 -0.00000 0.00002 2.06155 A39 2.17202 0.00000 -0.00001 -0.00000 -0.00001 2.17201 A40 2.12803 0.00001 0.00003 -0.00000 0.00003 2.12806 A41 2.05345 0.00000 0.00001 -0.00001 0.00001 2.05346 A42 2.11351 0.00000 0.00001 -0.00000 0.00001 2.11352 A43 2.10872 -0.00001 -0.00003 0.00001 -0.00002 2.10870 A44 2.18931 -0.00000 0.00001 -0.00001 -0.00000 2.18931 A45 2.02632 0.00000 -0.00000 -0.00001 -0.00001 2.02631 A46 2.14651 -0.00000 0.00000 -0.00001 -0.00001 2.14651 A47 1.92978 0.00000 -0.00001 0.00001 -0.00000 1.92978 A48 1.94077 0.00000 0.00000 0.00001 0.00001 1.94078 A49 1.98896 0.00000 -0.00000 0.00000 0.00000 1.98896 A50 2.19492 -0.00000 0.00001 -0.00001 -0.00001 2.19491 A51 2.09903 0.00000 -0.00001 0.00001 0.00000 2.09903 A52 1.93383 -0.00000 0.00000 -0.00000 -0.00000 1.93383 A53 2.10020 0.00000 -0.00001 0.00000 -0.00001 2.10019 A54 2.24914 0.00000 0.00001 0.00000 0.00001 2.24914 A55 1.99343 0.00000 -0.00000 0.00000 -0.00000 1.99343 A56 2.07771 0.00000 -0.00000 -0.00000 -0.00000 2.07771 A57 2.21204 -0.00000 0.00001 -0.00000 0.00000 2.21204 A58 2.12020 -0.00000 0.00000 -0.00000 -0.00000 2.12020 A59 2.08866 0.00000 -0.00000 0.00000 0.00000 2.08866 A60 2.07433 0.00000 -0.00000 0.00000 -0.00000 2.07433 A61 2.10874 -0.00000 0.00000 -0.00000 0.00000 2.10874 A62 2.10157 -0.00000 -0.00000 -0.00000 -0.00000 2.10157 A63 2.07288 0.00000 -0.00000 0.00000 0.00000 2.07288 A64 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A65 2.09876 -0.00000 -0.00000 0.00000 0.00000 2.09876 A66 2.09413 -0.00000 -0.00000 -0.00000 -0.00000 2.09412 A67 2.09399 -0.00000 -0.00001 -0.00000 -0.00001 2.09399 A68 2.09391 0.00000 0.00000 0.00000 0.00001 2.09391 A69 2.09528 -0.00000 0.00000 -0.00000 0.00000 2.09528 A70 2.09017 0.00000 0.00000 0.00000 0.00000 2.09017 A71 2.09369 -0.00000 -0.00000 -0.00000 -0.00000 2.09369 A72 2.09932 -0.00000 0.00000 -0.00000 -0.00000 2.09932 A73 2.10884 -0.00000 0.00000 -0.00000 -0.00000 2.10884 A74 2.07645 0.00000 -0.00000 0.00000 -0.00000 2.07645 A75 2.09790 0.00000 -0.00000 0.00000 0.00000 2.09790 A76 3.14159 -0.00000 -0.00002 -0.00002 -0.00004 3.14155 A77 3.14185 -0.00000 0.00001 -0.00004 -0.00003 3.14182 D1 0.00921 0.00000 -0.00001 0.00001 -0.00000 0.00921 D2 3.12524 -0.00000 0.00000 -0.00001 -0.00001 3.12523 D3 -0.00786 -0.00000 0.00001 0.00000 0.00002 -0.00785 D4 3.13991 0.00000 0.00006 -0.00000 0.00006 3.13997 D5 -0.81307 -0.00000 -0.00012 -0.00002 -0.00013 -0.81321 D6 1.73363 0.00000 -0.00011 0.00001 -0.00010 1.73353 D7 2.95468 -0.00000 -0.00010 -0.00001 -0.00011 2.95457 D8 -0.00820 -0.00000 0.00000 0.00000 0.00001 -0.00819 D9 3.13398 0.00000 0.00000 -0.00000 0.00000 3.13398 D10 0.00771 -0.00000 -0.00001 -0.00000 -0.00002 0.00769 D11 -3.13186 0.00000 0.00002 -0.00000 0.00002 -3.13184 D12 -0.00007 -0.00000 -0.00002 -0.00000 -0.00002 -0.00009 D13 3.12649 -0.00000 0.00006 -0.00002 0.00004 3.12652 D14 0.00523 0.00000 0.00001 -0.00000 0.00001 0.00524 D15 -3.13694 0.00000 0.00001 0.00000 0.00001 -3.13693 D16 -0.00509 0.00000 0.00002 0.00000 0.00002 -0.00506 D17 3.13457 0.00000 -0.00001 0.00000 -0.00001 3.13456 D18 -3.12952 0.00000 -0.00007 0.00003 -0.00004 -3.12955 D19 0.01014 0.00000 -0.00010 0.00003 -0.00007 0.01007 D20 -0.87126 0.00000 0.00010 0.00004 0.00014 -0.87112 D21 -3.02793 -0.00000 0.00012 0.00002 0.00014 -3.02779 D22 1.18515 0.00000 0.00013 0.00002 0.00015 1.18529 D23 2.25163 0.00000 0.00020 0.00001 0.00020 2.25183 D24 0.09496 0.00000 0.00021 -0.00001 0.00021 0.09516 D25 -1.97515 0.00000 0.00022 -0.00001 0.00021 -1.97494 D26 -0.00784 -0.00000 0.00000 -0.00001 -0.00001 -0.00785 D27 -3.12542 0.00000 -0.00001 0.00000 -0.00001 -3.12542 D28 0.00157 0.00000 0.00001 0.00002 0.00002 0.00160 D29 -3.14056 0.00000 -0.00002 0.00001 -0.00002 -3.14058 D30 1.14999 0.00000 0.00002 0.00002 0.00004 1.15003 D31 -1.34979 -0.00000 0.00002 -0.00001 0.00001 -1.34978 D32 -2.65842 0.00000 0.00000 0.00001 0.00001 -2.65841 D33 -3.01853 0.00000 0.00000 0.00002 0.00003 -3.01850 D34 0.76487 -0.00000 -0.00000 -0.00000 -0.00000 0.76487 D35 -0.54376 0.00000 -0.00002 0.00002 -0.00000 -0.54376 D36 -0.92347 0.00000 0.00001 0.00002 0.00003 -0.92344 D37 2.85994 -0.00000 0.00000 -0.00000 0.00000 2.85994 D38 1.55131 -0.00000 -0.00001 0.00002 0.00000 1.55131 D39 -0.03815 -0.00000 0.00000 -0.00003 -0.00003 -0.03818 D40 -2.56384 -0.00000 -0.00001 0.00002 0.00000 -2.56384 D41 2.45027 0.00000 0.00000 -0.00001 -0.00000 2.45027 D42 -0.07542 0.00000 -0.00001 0.00004 0.00003 -0.07539 D43 0.10055 0.00000 -0.00001 -0.00000 -0.00001 0.10054 D44 2.67389 -0.00000 0.00001 -0.00002 -0.00001 2.67388 D45 -2.36169 0.00000 0.00001 0.00000 0.00001 -2.36168 D46 0.21165 0.00000 0.00004 -0.00002 0.00002 0.21167 D47 -2.85287 -0.00000 -0.00006 0.00010 0.00004 -2.85283 D48 0.30313 -0.00000 -0.00006 0.00011 0.00005 0.30317 D49 -0.25738 -0.00000 -0.00005 0.00005 0.00000 -0.25737 D50 2.89862 0.00000 -0.00005 0.00006 0.00001 2.89863 D51 2.32157 0.00000 -0.00008 0.00011 0.00003 2.32160 D52 -0.80563 0.00000 -0.00008 0.00013 0.00004 -0.80558 D53 0.03074 -0.00000 0.00007 -0.00011 -0.00003 0.03071 D54 3.04243 -0.00000 0.00006 -0.00011 -0.00005 3.04237 D55 -2.52094 -0.00000 0.00006 -0.00005 0.00000 -2.52094 D56 0.49075 -0.00000 0.00004 -0.00006 -0.00002 0.49073 D57 1.19135 0.00000 0.00008 -0.00011 -0.00002 1.19132 D58 -2.08015 -0.00000 0.00007 -0.00011 -0.00004 -2.08019 D59 -0.21485 0.00000 0.00002 -0.00003 -0.00001 -0.21486 D60 -2.56664 -0.00000 0.00002 -0.00004 -0.00002 -2.56666 D61 2.31327 0.00000 -0.00001 0.00003 0.00002 2.31329 D62 -0.03852 -0.00000 -0.00001 0.00002 0.00001 -0.03851 D63 3.13313 -0.00000 0.00001 -0.00000 0.00000 3.13314 D64 -0.20400 -0.00000 0.00001 -0.00001 -0.00001 -0.20401 D65 -0.02300 -0.00000 0.00001 -0.00002 -0.00000 -0.02301 D66 2.92305 -0.00000 0.00001 -0.00002 -0.00002 2.92304 D67 -2.84901 -0.00000 0.00003 -0.00004 -0.00001 -2.84902 D68 0.46861 0.00000 0.00006 -0.00003 0.00003 0.46865 D69 0.48419 -0.00000 0.00004 -0.00003 0.00001 0.48420 D70 -2.48137 0.00000 0.00007 -0.00002 0.00005 -2.48132 D71 -0.25703 0.00000 -0.00004 0.00003 -0.00001 -0.25704 D72 2.69615 0.00000 -0.00007 0.00002 -0.00005 2.69610 D73 2.76714 -0.00000 -0.00002 0.00001 -0.00000 2.76713 D74 -0.24006 -0.00000 0.00000 0.00002 0.00002 -0.24004 D75 -0.09164 0.00000 0.00002 0.00011 0.00013 -0.09151 D76 3.02290 0.00000 0.00003 0.00009 0.00012 3.02302 D77 1.24733 0.00000 0.00000 0.00013 0.00013 1.24746 D78 -1.92131 0.00000 0.00001 0.00011 0.00012 -1.92119 D79 -2.68831 0.00000 -0.00000 0.00014 0.00013 -2.68818 D80 0.42623 0.00000 0.00001 0.00012 0.00013 0.42636 D81 0.00539 0.00000 -0.00001 -0.00001 -0.00003 0.00536 D82 -3.13562 0.00000 0.00002 -0.00000 0.00002 -3.13560 D83 3.14013 -0.00000 -0.00007 -0.00001 -0.00008 3.14005 D84 -0.00087 -0.00000 -0.00004 0.00000 -0.00003 -0.00090 D85 -3.14062 -0.00000 -0.00057 -0.00003 -0.00060 -3.14122 D86 0.00097 -0.00000 -0.00057 -0.00003 -0.00060 0.00036 D87 0.00035 -0.00000 -0.00061 -0.00004 -0.00064 -0.00029 D88 -3.14124 -0.00000 -0.00061 -0.00004 -0.00065 3.14129 D89 -3.14142 -0.00000 -0.00003 -0.00001 -0.00004 -3.14145 D90 0.00043 -0.00000 -0.00007 -0.00001 -0.00008 0.00035 D91 0.00018 -0.00000 -0.00003 -0.00000 -0.00003 0.00015 D92 -3.14116 -0.00000 -0.00007 -0.00000 -0.00007 -3.14124 D93 -3.14151 0.00000 0.00003 0.00001 0.00003 -3.14148 D94 0.00003 0.00000 0.00003 0.00000 0.00003 0.00006 D95 0.00008 0.00000 0.00003 0.00000 0.00003 0.00011 D96 -3.14157 0.00000 0.00003 -0.00000 0.00002 -3.14154 D97 -0.00027 0.00000 0.00002 0.00000 0.00002 -0.00025 D98 3.14150 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14108 0.00000 0.00005 0.00000 0.00006 3.14114 D100 -0.00034 0.00000 0.00004 0.00000 0.00004 -0.00031 D101 0.00010 0.00000 0.00001 0.00000 0.00001 0.00010 D102 -3.14127 0.00000 -0.00000 0.00000 0.00000 -3.14127 D103 3.14152 0.00000 0.00002 0.00000 0.00003 3.14155 D104 0.00015 0.00000 0.00002 0.00000 0.00002 0.00017 D105 0.00016 -0.00000 -0.00001 -0.00000 -0.00002 0.00014 D106 -3.14159 -0.00000 -0.00001 0.00000 -0.00001 3.14159 D107 3.14153 -0.00000 -0.00001 -0.00000 -0.00001 3.14152 D108 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00025 -0.00000 -0.00000 0.00000 -0.00000 -0.00025 D110 3.14140 0.00000 -0.00000 0.00000 0.00000 3.14140 D111 3.14150 -0.00000 -0.00001 -0.00000 -0.00001 3.14149 D112 -0.00004 0.00000 -0.00001 0.00000 -0.00001 -0.00004 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001809 0.000006 NO RMS Displacement 0.000327 0.000004 NO Predicted change in Energy=-2.921678D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732224 5.276404 7.318802 2 9 0 -1.124094 7.878541 3.771212 3 9 0 3.834309 9.718523 3.961244 4 8 0 3.139040 5.677412 4.877632 5 1 0 3.376312 5.429651 3.958005 6 7 0 5.318754 7.406506 0.969720 7 7 0 4.495231 6.001906 2.519178 8 7 0 4.997098 7.113061 3.110289 9 7 0 2.016902 7.547502 8.471831 10 7 0 -0.447639 9.374077 15.437957 11 6 0 4.708456 6.228102 1.237289 12 6 0 5.478298 7.936416 2.169548 13 6 0 4.934026 7.260025 4.555116 14 6 0 3.530347 6.987292 5.059301 15 6 0 2.380771 8.044500 4.920344 16 6 0 1.044597 7.520307 4.566110 17 6 0 0.090948 8.347918 4.105035 18 6 0 0.283585 9.778430 4.193484 19 6 0 1.559060 10.217630 4.182465 20 6 0 2.589652 9.395894 4.384311 21 6 0 3.039382 7.615145 6.291342 22 6 0 2.290189 6.927938 7.363169 23 6 0 1.089382 5.482307 8.895338 24 6 0 1.332963 6.743707 9.357300 25 6 0 0.942570 7.293526 10.668669 26 6 0 0.247211 6.522225 11.606745 27 6 0 -0.112471 7.051891 12.832973 28 6 0 0.221358 8.374110 13.142996 29 6 0 0.915769 9.154889 12.215053 30 6 0 1.270316 8.614463 10.990933 31 6 0 -0.148884 8.927439 14.412718 32 1 0 4.413690 5.518938 0.477109 33 1 0 5.925034 8.892344 2.399311 34 1 0 0.837652 6.466716 4.694265 35 1 0 -0.579239 10.398664 4.430169 36 1 0 3.646351 8.420356 6.691240 37 1 0 0.579540 4.667554 9.386901 38 1 0 -0.019277 5.495824 11.383611 39 1 0 -0.650939 6.446281 13.552506 40 1 0 1.174339 10.179584 12.455613 41 1 0 1.808147 9.212887 10.266727 42 1 0 5.278724 8.256618 4.811046 43 1 0 5.595315 6.522500 5.016390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245481 0.000000 3 F 5.951837 5.292202 0.000000 4 O 2.845918 4.923764 4.201636 0.000000 5 H 3.744525 5.126949 4.313258 0.981528 0.000000 6 N 7.596800 7.041411 4.061800 4.797155 4.075645 7 N 5.585423 6.055259 4.040991 2.739864 1.910413 8 N 5.634206 6.204173 2.977353 2.938871 2.485847 9 N 2.562890 5.663150 5.325570 4.204129 5.167971 10 N 9.352188 11.781645 12.254332 11.749471 12.726759 11 C 6.837286 6.569882 4.512993 4.002302 3.132798 12 C 6.900982 6.794134 3.014760 4.231896 3.728377 13 C 4.671643 6.139861 2.757947 2.414675 2.476547 14 C 3.356445 4.910939 2.959349 1.379097 1.913851 15 C 3.719619 3.692172 2.415574 2.485941 2.958823 16 C 3.617353 2.337395 3.602847 2.807134 3.190224 17 C 4.738806 1.344648 3.988983 4.125455 4.396762 18 C 5.668722 2.401968 3.558815 5.043812 5.341563 19 C 5.855110 3.583265 2.339830 4.857281 5.126162 20 C 5.129972 4.058345 1.353604 3.791082 4.065914 21 C 2.869502 4.873907 3.238126 2.400691 3.214711 22 C 1.743805 5.046101 4.663127 2.908996 3.875522 23 C 1.714967 6.074380 7.058713 4.514546 5.441515 24 C 2.543200 6.207203 6.650088 4.946345 5.920677 25 C 3.989229 7.224144 7.696252 6.400970 7.377679 26 C 4.705720 8.069428 9.029799 7.372744 8.335960 27 C 6.079584 9.155450 10.069537 8.703389 9.673073 28 C 6.767550 9.480831 9.958183 9.170676 10.148282 29 C 6.299407 8.780010 8.772737 8.418642 9.386721 30 C 4.984029 7.641935 7.563698 7.034973 8.002520 31 C 8.197089 10.737452 11.212713 10.596744 11.574219 32 H 7.352404 6.861916 5.487385 4.584152 3.633285 33 H 7.406488 7.252594 2.737397 4.923375 4.573374 34 H 3.017498 2.587223 4.482356 2.439880 2.839433 35 H 6.318593 2.661224 4.490199 6.026280 6.368706 36 H 3.733919 5.619367 3.028769 3.327203 4.060519 37 H 2.444671 6.689453 8.095897 5.282458 6.154319 38 H 4.431544 8.052738 9.368716 7.234342 8.165417 39 H 6.775482 9.896917 11.082297 9.497818 10.454987 40 H 7.123149 9.273426 8.913042 9.030803 9.980977 41 H 4.918529 7.250534 6.642298 6.581277 7.521436 42 H 5.267653 6.497713 2.223884 3.351863 3.512634 43 H 4.666618 6.967050 3.798557 2.601291 2.690441 6 7 8 9 10 6 N 0.000000 7 N 2.247645 0.000000 8 N 2.184401 1.354971 0.000000 9 N 8.197791 6.630616 6.149507 0.000000 10 N 15.698806 14.237217 13.664872 7.611652 0.000000 11 C 1.353770 1.319041 2.091554 7.830957 15.431832 12 C 1.321305 2.197952 1.339575 7.200784 14.602543 13 C 3.608952 2.433197 1.453651 4.892128 12.323464 14 C 4.483170 2.890365 2.442503 3.774879 11.368272 15 C 4.964495 3.795883 3.314972 3.604507 10.972140 16 C 5.587074 4.289796 4.231728 4.025019 11.129253 17 C 6.168178 5.236070 5.156035 4.839305 11.392023 18 C 6.432077 5.899440 5.522201 5.126957 11.275476 19 C 5.688537 5.399996 4.754789 5.073250 11.464053 20 C 4.802614 4.316145 3.553907 4.522435 11.463363 21 C 5.792990 4.353304 3.768798 2.409268 9.945538 22 C 7.090657 5.402221 5.044661 1.299107 8.870260 23 C 9.187250 7.247428 7.169128 2.303190 7.766220 24 C 9.310066 7.570345 7.251720 1.377648 6.860304 25 C 10.641116 8.983534 8.579094 2.458615 5.385860 26 C 11.817310 10.044914 9.751937 3.743085 4.826392 27 C 13.052231 11.344944 10.983716 4.878465 3.505827 28 C 13.232851 11.694394 11.182716 5.072183 2.591204 29 C 12.202485 10.805732 10.184451 4.219941 3.506284 30 C 10.875372 9.433778 8.845770 2.835784 4.827463 31 C 14.591864 13.098963 12.550617 6.472170 1.157521 32 H 2.150516 2.099989 3.132927 8.589252 16.196345 33 H 2.149191 3.226970 2.128944 7.345584 14.520651 34 H 5.902179 4.280764 4.497525 4.102285 11.204090 35 H 7.464184 6.980947 6.605513 5.586064 11.056152 36 H 6.046538 4.896489 4.044347 2.566609 9.704400 37 H 10.040465 8.017403 8.055506 3.346261 7.734451 38 H 11.857251 9.960677 9.809553 4.102910 5.626905 39 H 13.960149 12.182564 11.890534 5.843228 3.488301 40 H 12.521656 11.278921 10.552352 4.848534 3.489130 41 H 10.100580 8.806551 8.111306 2.457384 5.644126 42 H 3.934473 3.309116 2.068722 4.954157 12.123167 43 H 4.151324 2.777998 2.083230 5.078951 12.379735 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481914 2.538636 0.000000 14 C 4.070883 3.611928 1.516213 0.000000 15 C 4.720414 4.144060 2.695905 1.567967 0.000000 16 C 5.116122 5.057110 3.898144 2.589652 1.478385 17 C 5.834292 5.739250 4.984124 3.819868 2.449507 18 C 6.397140 5.871489 5.300920 4.368244 2.816564 19 C 5.874444 4.961472 4.502965 3.884572 2.437657 20 C 4.942467 3.921674 3.176036 2.672430 1.468751 21 C 5.500286 4.800074 2.594276 1.467369 1.580427 22 C 6.623004 6.176954 3.871087 2.617120 2.687435 23 C 8.502919 8.397708 6.064578 4.789412 4.902357 24 C 8.808767 8.382729 6.024551 4.833283 4.740943 25 C 10.211168 9.655112 7.301258 6.185093 5.972907 26 C 11.292247 10.882321 8.499180 7.339230 7.181738 27 C 12.584906 12.072602 9.697081 8.585119 8.355312 28 C 12.902916 12.175531 9.859113 8.844139 8.507862 29 C 11.977557 11.100159 8.855029 7.920814 7.522764 30 C 10.613628 9.797127 7.528414 6.552838 6.197582 31 C 14.299374 13.510829 11.215550 10.236568 9.863260 32 H 1.080590 3.137187 4.464558 4.892121 5.500323 33 H 3.150959 1.079889 2.879940 4.054540 4.431280 34 H 5.195261 5.483595 4.174804 2.766741 2.218498 35 H 7.453039 6.918586 6.345295 5.377915 3.813663 36 H 5.973243 4.902645 2.750910 2.174938 2.208854 37 H 9.268195 9.315228 7.002043 5.728574 5.882034 38 H 11.217644 11.003581 8.618351 7.404134 7.350497 39 H 13.432620 13.013830 10.621066 9.482108 9.287615 40 H 12.407860 11.373610 9.223716 8.393267 7.924288 41 H 9.942409 8.981297 6.797595 5.919167 5.502440 42 H 4.148714 2.668308 1.085134 2.174774 2.907760 43 H 3.892916 3.180780 1.092712 2.117065 3.557949 16 17 18 19 20 16 C 0.000000 17 C 1.344238 0.000000 18 C 2.411868 1.446132 0.000000 19 C 2.772618 2.378482 1.349021 0.000000 20 C 2.436816 2.723926 2.345356 1.333459 0.000000 21 C 2.639050 3.743014 4.083531 3.662191 2.647657 22 C 3.118643 4.179526 4.711546 4.633951 3.879958 23 C 4.785151 5.670591 6.419768 6.697392 6.157625 24 C 4.862280 5.630487 6.080768 6.236840 5.774425 25 C 6.107623 6.702110 6.966852 7.141518 6.828322 26 C 7.155595 7.722255 8.096952 8.396243 8.118409 27 C 8.360577 8.825982 9.068167 9.362009 9.174732 28 C 8.658503 9.038939 9.059235 9.245492 9.130576 29 C 7.822710 8.191698 8.070566 8.128082 8.011273 30 C 6.521233 6.991248 6.966619 7.000625 6.782237 31 C 10.017989 10.326746 10.263721 10.451781 10.406150 32 H 5.663585 6.312771 7.000892 6.629954 5.798632 33 H 5.513272 6.102660 5.985830 4.898750 3.913894 34 H 1.081344 2.108003 3.394882 3.853794 3.427194 35 H 3.307607 2.181839 1.088658 2.160198 3.324082 36 H 3.477843 4.397112 4.403561 3.725712 2.718494 37 H 5.620899 6.456152 7.292477 7.671307 7.171029 38 H 7.190875 7.818200 8.374387 8.754605 8.426580 39 H 9.207806 9.665470 9.978369 10.339479 10.161567 40 H 8.326635 8.617476 8.319684 8.282175 8.231840 41 H 5.995404 6.454719 6.287163 6.171693 5.936923 42 H 4.304646 5.236393 5.258204 4.251656 2.951467 43 H 4.680535 5.870330 6.284325 5.535411 4.205939 21 22 23 24 25 21 C 0.000000 22 C 1.477280 0.000000 23 C 3.890025 2.424733 0.000000 24 C 3.615435 2.219636 1.365237 0.000000 25 C 4.864262 3.588323 2.539049 1.474583 0.000000 26 C 6.102803 4.727188 3.023642 2.507572 1.399435 27 C 7.283157 5.975526 4.406020 3.776845 2.419858 28 C 7.447311 6.306971 5.211390 4.269118 2.794656 29 C 6.478495 5.512634 4.953636 3.762260 2.420061 30 C 5.119999 4.128581 3.772885 2.484433 1.398623 31 C 8.822919 7.722903 6.621459 5.702789 4.228339 32 H 6.331517 7.342503 9.050909 9.478857 10.911724 33 H 5.010602 6.458395 8.786937 8.609144 9.785880 34 H 2.952483 3.073375 4.322204 4.697441 6.032257 35 H 4.930148 5.374202 6.847818 6.425874 7.132788 36 H 1.084756 2.125553 4.475296 3.907786 4.939647 37 H 4.931693 3.482980 1.079534 2.208831 2.944562 38 H 6.306990 4.852684 2.724116 2.737098 2.160561 39 H 8.228561 6.869507 5.064304 4.650170 3.402001 40 H 6.932025 6.144210 5.894675 4.629250 3.402384 41 H 4.457848 3.726126 4.039129 2.673893 2.143531 42 H 2.759967 4.148501 6.475248 6.206960 7.351294 43 H 3.058132 4.073771 6.035866 6.087699 7.361438 26 27 28 29 30 26 C 0.000000 27 C 1.383312 0.000000 28 C 2.406286 1.398506 0.000000 29 C 2.783510 2.421095 1.397462 0.000000 30 C 2.409031 2.783315 2.406129 1.384281 0.000000 31 C 3.716911 2.452468 1.433683 2.452539 3.717619 32 H 11.926229 13.247772 13.643766 12.776343 11.401911 33 H 11.073933 12.194263 12.174861 11.023179 9.775458 34 H 6.937873 8.214849 8.683261 7.987154 6.666937 35 H 8.198357 9.056815 8.980709 8.024117 7.046124 36 H 6.270506 7.329552 7.304647 6.205492 4.916358 37 H 2.911693 4.247276 5.289149 5.314853 4.316037 38 H 1.083653 2.128539 3.381992 3.867087 3.397522 39 H 2.144394 1.083715 2.155255 3.402926 3.867026 40 H 3.867353 3.403049 2.154160 1.083849 2.145717 41 H 3.387009 3.865785 3.390334 2.143753 1.082519 42 H 8.631673 9.740003 9.747417 8.640694 7.374713 43 H 8.487344 9.693196 9.917136 8.980444 7.666622 31 32 33 34 35 31 C 0.000000 32 H 15.054440 0.000000 33 H 13.461636 4.166400 0.000000 34 H 10.073566 5.609879 6.085388 0.000000 35 H 10.099555 8.022952 6.978464 4.187785 0.000000 36 H 8.618710 6.900903 4.882195 3.961491 5.184763 37 H 6.628428 9.737041 9.759589 5.032339 7.665350 38 H 4.579112 11.773000 11.295523 6.813539 8.526533 39 H 2.673606 14.052631 13.176509 8.982469 9.942007 40 H 2.673770 13.255172 11.196218 8.610300 8.217712 41 H 4.593548 10.782891 8.885255 6.287738 6.416471 42 H 11.049933 5.198672 2.576495 4.789625 6.248933 43 H 11.272556 4.796712 3.545980 4.768882 7.313920 36 37 38 39 40 36 H 0.000000 37 H 5.545759 0.000000 38 H 6.633857 2.243093 0.000000 39 H 8.333105 4.693635 2.450810 0.000000 40 H 6.514117 6.336659 4.950911 4.297949 0.000000 41 H 4.097708 4.789950 4.289926 4.949500 2.475366 42 H 2.495312 7.476775 8.881971 10.716872 8.887248 43 H 3.194596 6.906532 8.550978 10.577654 9.394750 41 42 43 41 H 0.000000 42 H 6.536346 0.000000 43 H 7.010483 1.774701 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): 0.3202017 0.0637638 0.0616382 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 2859.4071607500 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000602 -0.000411 0.000273 Rot= 1.000000 0.000008 -0.000002 -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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 210. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2831 1701. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2668. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2020 747. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942982 A.U. after 6 cycles NFock= 6 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 0.000002590 0.000003977 -0.000000740 2 9 0.000001795 0.000004105 -0.000000868 3 9 0.000001182 0.000000039 0.000000144 4 8 -0.000001956 0.000004340 0.000007878 5 1 0.000001312 0.000001302 -0.000004762 6 7 -0.000001525 -0.000004291 0.000008960 7 7 -0.000000115 -0.000003700 0.000000293 8 7 0.000000073 -0.000002306 0.000002273 9 7 -0.000000416 0.000000061 -0.000003196 10 7 -0.000001913 0.000001978 0.000005992 11 6 0.000002570 0.000006651 -0.000006935 12 6 0.000002263 0.000003412 -0.000005997 13 6 0.000003214 -0.000000368 0.000002114 14 6 0.000000396 -0.000010080 -0.000002704 15 6 -0.000000466 0.000005198 0.000010971 16 6 0.000000716 -0.000004282 -0.000001318 17 6 0.000000346 0.000000804 0.000000449 18 6 0.000001331 0.000006723 -0.000000756 19 6 -0.000000841 -0.000008944 0.000003846 20 6 0.000002957 0.000005145 -0.000004241 21 6 -0.000001160 0.000003090 -0.000008805 22 6 -0.000003042 0.000000423 0.000000802 23 6 -0.000004754 -0.000003286 0.000003209 24 6 -0.000000042 -0.000002183 -0.000001191 25 6 -0.000001370 -0.000003004 -0.000000394 26 6 -0.000003676 -0.000000819 0.000004280 27 6 -0.000000400 -0.000004600 -0.000005247 28 6 0.000000786 0.000002422 -0.000000365 29 6 0.000000158 -0.000003895 -0.000003183 30 6 0.000001220 0.000007271 0.000002889 31 6 0.000000154 -0.000003060 -0.000006111 32 1 -0.000000031 -0.000000324 0.000001176 33 1 0.000002043 -0.000001276 -0.000000084 34 1 -0.000000077 0.000002076 0.000000807 35 1 0.000000736 0.000001208 -0.000000812 36 1 0.000002067 -0.000002970 0.000001020 37 1 -0.000001754 0.000000804 -0.000000106 38 1 -0.000001622 0.000000325 -0.000001083 39 1 -0.000001872 -0.000000505 -0.000000367 40 1 0.000000553 0.000000524 0.000000355 41 1 -0.000000411 -0.000001054 0.000001058 42 1 0.000000780 -0.000001227 -0.000000006 43 1 -0.000001800 0.000000295 0.000000759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010971 RMS 0.000003304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006688 RMS 0.000001716 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= -3.84D-09 DEPred=-2.92D-09 R= 1.31D+00 Trust test= 1.31D+00 RLast= 1.40D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00052 0.00190 0.00307 0.00932 0.01054 Eigenvalues --- 0.01298 0.01461 0.01527 0.01681 0.01804 Eigenvalues --- 0.01855 0.01887 0.01965 0.02091 0.02096 Eigenvalues --- 0.02119 0.02170 0.02175 0.02205 0.02209 Eigenvalues --- 0.02228 0.02235 0.02239 0.02305 0.02405 Eigenvalues --- 0.02445 0.02459 0.02531 0.02540 0.02606 Eigenvalues --- 0.03029 0.03563 0.04211 0.04864 0.05346 Eigenvalues --- 0.05539 0.05582 0.05856 0.06595 0.06941 Eigenvalues --- 0.08588 0.08827 0.09317 0.10026 0.12304 Eigenvalues --- 0.13158 0.15441 0.15857 0.15923 0.15987 Eigenvalues --- 0.16000 0.16001 0.16009 0.16068 0.16141 Eigenvalues --- 0.16695 0.17720 0.18090 0.20378 0.21220 Eigenvalues --- 0.22035 0.22497 0.22844 0.22937 0.23634 Eigenvalues --- 0.23957 0.24131 0.24392 0.24753 0.25004 Eigenvalues --- 0.25053 0.25737 0.25979 0.26212 0.28207 Eigenvalues --- 0.29485 0.30205 0.31203 0.31951 0.33077 Eigenvalues --- 0.33315 0.33514 0.34630 0.35001 0.35069 Eigenvalues --- 0.35302 0.35323 0.35378 0.35426 0.35476 Eigenvalues --- 0.35511 0.35625 0.35758 0.35862 0.35965 Eigenvalues --- 0.36005 0.36280 0.36448 0.40410 0.42212 Eigenvalues --- 0.42751 0.43214 0.45013 0.46039 0.46746 Eigenvalues --- 0.46922 0.47761 0.48251 0.49614 0.50023 Eigenvalues --- 0.50173 0.51546 0.51997 0.52897 0.54394 Eigenvalues --- 0.55799 0.56331 0.58159 0.59928 0.61773 Eigenvalues --- 0.65007 0.66809 1.55084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.62007594D-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: 1.65619 -0.65619 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00020424 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 -0.00000 -0.00000 -0.00001 3.29531 R2 3.24082 0.00000 0.00000 0.00000 0.00001 3.24082 R3 2.54102 -0.00000 0.00000 -0.00000 0.00000 2.54102 R4 2.55794 0.00000 -0.00001 0.00000 -0.00001 2.55793 R5 1.85482 0.00000 0.00000 0.00000 0.00001 1.85483 R6 2.60612 -0.00001 0.00001 -0.00001 -0.00000 2.60611 R7 2.55825 -0.00001 -0.00000 -0.00001 -0.00001 2.55824 R8 2.49690 -0.00000 0.00000 -0.00001 -0.00000 2.49690 R9 2.56052 0.00000 -0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53143 0.00000 -0.00000 0.00001 0.00000 2.53143 R12 2.74700 0.00000 0.00000 0.00000 0.00001 2.74701 R13 2.45496 -0.00000 -0.00000 -0.00000 -0.00000 2.45495 R14 2.60338 0.00000 -0.00000 0.00000 0.00000 2.60338 R15 2.18740 0.00001 -0.00001 0.00000 -0.00001 2.18739 R16 2.04202 -0.00000 0.00000 -0.00000 0.00000 2.04202 R17 2.04070 -0.00000 0.00000 -0.00000 0.00000 2.04070 R18 2.86523 0.00000 -0.00001 0.00000 -0.00000 2.86522 R19 2.05061 -0.00000 0.00000 -0.00000 0.00000 2.05061 R20 2.06493 -0.00000 0.00000 -0.00000 0.00000 2.06493 R21 2.96303 0.00000 0.00000 0.00001 0.00001 2.96304 R22 2.77293 -0.00000 0.00000 0.00000 0.00001 2.77293 R23 2.79374 0.00000 0.00000 0.00001 0.00001 2.79375 R24 2.77554 0.00000 0.00001 0.00001 0.00002 2.77556 R25 2.98657 -0.00000 -0.00002 -0.00003 -0.00004 2.98653 R26 2.54024 0.00000 0.00000 0.00000 0.00000 2.54024 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73279 -0.00000 -0.00000 0.00000 -0.00000 2.73279 R29 2.54928 -0.00000 -0.00001 -0.00001 -0.00001 2.54927 R30 2.05726 0.00000 -0.00000 -0.00000 -0.00000 2.05726 R31 2.51987 -0.00000 -0.00000 -0.00001 -0.00001 2.51986 R32 2.79165 0.00000 -0.00000 0.00001 0.00001 2.79166 R33 2.04989 -0.00000 0.00000 -0.00000 0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 0.00000 2.04002 R36 2.78656 0.00000 -0.00000 0.00000 -0.00000 2.78656 R37 2.64455 0.00000 -0.00000 0.00000 0.00000 2.64455 R38 2.64301 0.00000 -0.00000 0.00000 0.00000 2.64302 R39 2.61408 -0.00000 -0.00000 -0.00000 -0.00001 2.61408 R40 2.04781 -0.00000 0.00000 -0.00000 0.00000 2.04781 R41 2.64279 0.00000 -0.00000 0.00000 0.00000 2.64280 R42 2.04792 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 -0.00000 -0.00000 -0.00000 2.64082 R44 2.70927 0.00000 0.00000 -0.00000 0.00000 2.70927 R45 2.61591 -0.00000 0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 0.00000 -0.00000 0.00001 0.00000 1.55364 A2 1.86982 -0.00000 -0.00000 -0.00002 -0.00003 1.86979 A3 1.79677 0.00000 0.00000 0.00000 0.00000 1.79678 A4 1.79616 -0.00000 0.00000 -0.00001 -0.00000 1.79616 A5 1.90787 -0.00000 -0.00000 0.00000 0.00000 1.90787 A6 2.09491 0.00000 0.00001 0.00000 0.00001 2.09492 A7 2.28029 -0.00000 -0.00001 -0.00000 -0.00001 2.28028 A8 1.95486 0.00000 -0.00000 0.00000 0.00000 1.95486 A9 1.99789 -0.00000 -0.00000 0.00000 0.00000 1.99789 A10 2.15939 0.00000 -0.00000 0.00000 0.00000 2.15939 A11 2.12590 -0.00000 0.00001 -0.00001 -0.00000 2.12590 A12 1.92605 -0.00000 -0.00000 -0.00000 -0.00000 1.92605 A13 2.21201 -0.00000 -0.00001 -0.00000 -0.00001 2.21200 A14 2.14512 0.00000 0.00001 0.00000 0.00001 2.14514 A15 1.93103 0.00000 0.00000 0.00001 0.00001 1.93104 A16 1.88966 -0.00000 -0.00001 -0.00000 -0.00001 1.88965 A17 1.90189 0.00000 0.00000 0.00000 0.00001 1.90190 A18 1.96151 -0.00000 0.00000 -0.00000 -0.00000 1.96151 A19 1.87390 -0.00000 0.00000 -0.00001 -0.00000 1.87390 A20 1.90506 0.00000 -0.00000 -0.00000 -0.00000 1.90506 A21 1.97113 0.00000 -0.00000 0.00000 -0.00000 1.97113 A22 2.00502 -0.00000 0.00000 -0.00000 -0.00000 2.00502 A23 2.00652 -0.00000 -0.00001 0.00001 -0.00000 2.00652 A24 2.12703 0.00000 0.00001 0.00001 0.00002 2.12706 A25 2.10830 0.00000 0.00000 -0.00000 -0.00000 2.10830 A26 2.03175 -0.00000 -0.00000 -0.00001 -0.00001 2.03173 A27 2.15131 0.00000 -0.00001 -0.00001 -0.00002 2.15129 A28 1.94693 -0.00000 0.00000 -0.00000 -0.00000 1.94693 A29 2.08079 -0.00000 0.00000 -0.00000 -0.00000 2.08079 A30 2.10284 0.00000 0.00001 0.00003 0.00003 2.10287 A31 2.10027 -0.00000 0.00000 0.00000 0.00000 2.10027 A32 2.08294 0.00000 0.00000 -0.00000 -0.00000 2.08293 A33 2.09989 0.00000 -0.00000 0.00000 -0.00000 2.09989 A34 2.10749 0.00000 -0.00001 0.00000 -0.00000 2.10749 A35 2.07242 -0.00000 0.00000 -0.00001 -0.00000 2.07242 A36 2.08695 0.00000 0.00000 0.00000 0.00000 2.08696 A37 2.03476 -0.00000 -0.00001 -0.00001 -0.00002 2.03474 A38 2.06155 0.00000 0.00001 0.00000 0.00002 2.06157 A39 2.17201 0.00000 -0.00001 0.00001 0.00001 2.17201 A40 2.12806 0.00001 0.00002 0.00002 0.00004 2.12811 A41 2.05346 0.00000 0.00000 0.00001 0.00001 2.05347 A42 2.11352 0.00000 0.00001 0.00001 0.00001 2.11354 A43 2.10870 -0.00000 -0.00001 -0.00001 -0.00003 2.10867 A44 2.18931 -0.00000 -0.00000 -0.00000 -0.00000 2.18931 A45 2.02631 0.00000 -0.00001 -0.00001 -0.00001 2.02630 A46 2.14651 -0.00000 -0.00000 -0.00001 -0.00001 2.14650 A47 1.92978 0.00000 -0.00000 0.00002 0.00001 1.92979 A48 1.94078 0.00000 0.00001 -0.00000 0.00001 1.94079 A49 1.98896 -0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19491 -0.00000 -0.00001 -0.00000 -0.00001 2.19491 A51 2.09903 0.00000 0.00000 0.00000 0.00001 2.09904 A52 1.93383 -0.00000 -0.00000 -0.00001 -0.00001 1.93383 A53 2.10019 0.00000 -0.00000 0.00001 0.00000 2.10019 A54 2.24914 0.00000 0.00000 -0.00000 0.00000 2.24915 A55 1.99343 0.00000 -0.00000 0.00000 0.00000 1.99344 A56 2.07771 0.00000 -0.00000 0.00000 -0.00000 2.07771 A57 2.21204 -0.00000 0.00000 -0.00000 -0.00000 2.21204 A58 2.12020 -0.00000 -0.00000 -0.00000 -0.00000 2.12019 A59 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07433 0.00000 -0.00000 0.00000 0.00000 2.07433 A61 2.10874 -0.00000 0.00000 -0.00000 -0.00000 2.10874 A62 2.10157 0.00000 -0.00000 -0.00000 -0.00000 2.10157 A63 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 A64 2.09030 -0.00000 0.00000 -0.00000 0.00000 2.09030 A65 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A66 2.09412 0.00000 -0.00000 -0.00000 -0.00000 2.09412 A67 2.09399 0.00000 -0.00000 0.00000 -0.00000 2.09399 A68 2.09391 -0.00000 0.00000 -0.00000 0.00000 2.09391 A69 2.09528 -0.00000 0.00000 -0.00000 -0.00000 2.09528 A70 2.09017 0.00000 0.00000 0.00000 0.00000 2.09018 A71 2.09369 0.00000 -0.00000 0.00000 -0.00000 2.09368 A72 2.09932 -0.00000 -0.00000 -0.00000 -0.00000 2.09932 A73 2.10884 -0.00000 -0.00000 -0.00000 -0.00000 2.10883 A74 2.07645 0.00000 -0.00000 0.00000 0.00000 2.07645 A75 2.09790 0.00000 0.00000 0.00000 0.00000 2.09790 A76 3.14155 0.00000 -0.00003 0.00000 -0.00002 3.14153 A77 3.14182 0.00000 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-0.92344 D37 2.85994 -0.00000 0.00000 -0.00002 -0.00002 2.85992 D38 1.55131 -0.00000 0.00000 -0.00001 -0.00000 1.55130 D39 -0.03818 -0.00000 -0.00002 0.00000 -0.00002 -0.03820 D40 -2.56384 0.00000 0.00000 0.00005 0.00005 -2.56379 D41 2.45027 0.00000 -0.00000 0.00001 0.00001 2.45028 D42 -0.07539 0.00000 0.00002 0.00005 0.00007 -0.07532 D43 0.10054 0.00000 -0.00001 0.00001 0.00000 0.10054 D44 2.67388 -0.00000 -0.00001 -0.00001 -0.00002 2.67386 D45 -2.36168 -0.00000 0.00001 0.00000 0.00001 -2.36167 D46 0.21167 -0.00000 0.00001 -0.00002 -0.00001 0.21166 D47 -2.85283 -0.00000 0.00003 0.00003 0.00005 -2.85277 D48 0.30317 0.00000 0.00003 0.00004 0.00007 0.30324 D49 -0.25737 -0.00000 0.00000 -0.00001 -0.00001 -0.25738 D50 2.89863 -0.00000 0.00001 -0.00000 0.00001 2.89864 D51 2.32160 0.00000 0.00002 0.00003 0.00005 2.32165 D52 -0.80558 0.00000 0.00003 0.00004 0.00007 -0.80552 D53 0.03071 -0.00000 -0.00002 -0.00002 -0.00004 0.03067 D54 3.04237 -0.00000 -0.00003 -0.00003 -0.00006 3.04231 D55 -2.52094 0.00000 0.00000 0.00003 0.00003 -2.52091 D56 0.49073 0.00000 -0.00001 0.00002 0.00001 0.49074 D57 1.19132 0.00000 -0.00002 -0.00000 -0.00002 1.19130 D58 -2.08019 0.00000 -0.00003 -0.00001 -0.00004 -2.08024 D59 -0.21486 -0.00000 -0.00000 -0.00002 -0.00002 -0.21488 D60 -2.56666 -0.00000 -0.00001 -0.00002 -0.00003 -2.56669 D61 2.31329 0.00000 0.00001 0.00002 0.00003 2.31332 D62 -0.03851 0.00000 0.00001 0.00001 0.00002 -0.03849 D63 3.13314 -0.00000 0.00000 -0.00001 -0.00000 3.13313 D64 -0.20401 -0.00000 -0.00000 -0.00000 -0.00001 -0.20401 D65 -0.02301 -0.00000 -0.00000 -0.00002 -0.00002 -0.02303 D66 2.92304 -0.00000 -0.00001 -0.00001 -0.00002 2.92301 D67 -2.84902 0.00000 -0.00000 0.00001 0.00001 -2.84901 D68 0.46865 -0.00000 0.00002 0.00000 0.00002 0.46867 D69 0.48420 -0.00000 0.00000 0.00001 0.00001 0.48421 D70 -2.48132 -0.00000 0.00003 -0.00000 0.00003 -2.48130 D71 -0.25704 0.00000 -0.00001 0.00000 -0.00001 -0.25705 D72 2.69610 0.00000 -0.00003 0.00001 -0.00002 2.69608 D73 2.76713 -0.00000 -0.00000 -0.00002 -0.00002 2.76711 D74 -0.24004 -0.00000 0.00001 -0.00001 -0.00000 -0.24004 D75 -0.09151 0.00000 0.00008 0.00005 0.00014 -0.09138 D76 3.02302 -0.00000 0.00008 0.00005 0.00013 3.02315 D77 1.24746 0.00000 0.00009 0.00006 0.00015 1.24761 D78 -1.92119 0.00000 0.00008 0.00006 0.00014 -1.92105 D79 -2.68818 0.00000 0.00009 0.00008 0.00017 -2.68801 D80 0.42636 0.00000 0.00008 0.00007 0.00016 0.42652 D81 0.00536 0.00000 -0.00002 0.00001 -0.00001 0.00535 D82 -3.13560 0.00000 0.00001 -0.00000 0.00001 -3.13559 D83 3.14005 0.00000 -0.00005 0.00001 -0.00004 3.14001 D84 -0.00090 -0.00000 -0.00002 0.00000 -0.00002 -0.00093 D85 -3.14122 -0.00000 -0.00039 0.00001 -0.00038 3.14158 D86 0.00036 -0.00000 -0.00040 0.00001 -0.00039 -0.00002 D87 -0.00029 -0.00000 -0.00042 0.00002 -0.00040 -0.00070 D88 3.14129 -0.00000 -0.00043 0.00002 -0.00041 3.14089 D89 -3.14145 -0.00000 -0.00003 0.00000 -0.00002 -3.14148 D90 0.00035 -0.00000 -0.00005 0.00000 -0.00005 0.00030 D91 0.00015 -0.00000 -0.00002 -0.00000 -0.00002 0.00012 D92 -3.14124 -0.00000 -0.00005 -0.00000 -0.00005 -3.14129 D93 -3.14148 0.00000 0.00002 -0.00000 0.00002 -3.14146 D94 0.00006 0.00000 0.00002 -0.00000 0.00002 0.00008 D95 0.00011 0.00000 0.00002 0.00000 0.00002 0.00013 D96 -3.14154 0.00000 0.00002 0.00000 0.00002 -3.14152 D97 -0.00025 0.00000 0.00001 -0.00000 0.00001 -0.00024 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14114 0.00000 0.00004 0.00000 0.00004 3.14117 D100 -0.00031 0.00000 0.00002 -0.00000 0.00002 -0.00028 D101 0.00010 0.00000 0.00000 0.00000 0.00001 0.00011 D102 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14155 0.00000 0.00002 0.00000 0.00002 3.14156 D104 0.00017 0.00000 0.00001 -0.00000 0.00001 0.00018 D105 0.00014 -0.00000 -0.00001 -0.00000 -0.00001 0.00013 D106 3.14159 -0.00000 -0.00001 -0.00000 -0.00001 3.14158 D107 3.14152 0.00000 -0.00001 0.00000 -0.00000 3.14152 D108 -0.00022 -0.00000 -0.00000 0.00000 -0.00000 -0.00022 D109 -0.00025 -0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14149 -0.00000 -0.00001 -0.00000 -0.00001 3.14149 D112 -0.00004 0.00000 -0.00000 0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001117 0.000006 NO RMS Displacement 0.000204 0.000004 NO Predicted change in Energy=-1.762549D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732549 5.276321 7.318931 2 9 0 -1.124135 7.878395 3.771376 3 9 0 3.834220 9.718516 3.961152 4 8 0 3.139087 5.677415 4.877639 5 1 0 3.376276 5.429701 3.957974 6 7 0 5.318754 7.406557 0.969665 7 7 0 4.495114 6.001995 2.519093 8 7 0 4.997071 7.113098 3.110226 9 7 0 2.016916 7.547521 8.471825 10 7 0 -0.447815 9.374116 15.437881 11 6 0 4.708354 6.228205 1.237207 12 6 0 5.478350 7.936429 2.169502 13 6 0 4.934036 7.260048 4.555059 14 6 0 3.530377 6.987301 5.059290 15 6 0 2.380766 8.044489 4.920406 16 6 0 1.044589 7.520250 4.566229 17 6 0 0.090903 8.347818 4.105152 18 6 0 0.283498 9.778339 4.193548 19 6 0 1.558964 10.217548 4.182468 20 6 0 2.589600 9.395874 4.384303 21 6 0 3.039446 7.615150 6.291351 22 6 0 2.290305 6.927924 7.363207 23 6 0 1.089655 5.482231 8.895450 24 6 0 1.333063 6.743694 9.357332 25 6 0 0.942590 7.293539 10.668665 26 6 0 0.246915 6.522346 11.606597 27 6 0 -0.112815 7.052023 12.832803 28 6 0 0.221272 8.374149 13.142948 29 6 0 0.915981 9.154824 12.215143 30 6 0 1.270580 8.614389 10.991043 31 6 0 -0.149018 8.927492 14.412652 32 1 0 4.413530 5.519081 0.477012 33 1 0 5.925173 8.892314 2.399272 34 1 0 0.837669 6.466661 4.694441 35 1 0 -0.579324 10.398566 4.430258 36 1 0 3.646436 8.420359 6.691224 37 1 0 0.579940 4.667432 9.387067 38 1 0 -0.019806 5.496029 11.383351 39 1 0 -0.651530 6.446499 13.552224 40 1 0 1.174746 10.179450 12.455796 41 1 0 1.808641 9.212733 10.266943 42 1 0 5.278731 8.256646 4.810978 43 1 0 5.595347 6.522532 5.016315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245625 0.000000 3 F 5.951874 5.292197 0.000000 4 O 2.845898 4.923738 4.201626 0.000000 5 H 3.744515 5.126853 4.313196 0.981532 0.000000 6 N 7.596838 7.041523 4.061773 4.797201 4.075681 7 N 5.585411 6.055168 4.040897 2.739873 1.910419 8 N 5.634186 6.204190 2.977332 2.938884 2.485856 9 N 2.562885 5.663029 5.325597 4.204133 5.167966 10 N 9.352179 11.781423 12.254376 11.749475 12.726757 11 C 6.837315 6.569861 4.512900 4.002339 3.132829 12 C 6.901001 6.794275 3.014798 4.231938 3.728409 13 C 4.671582 6.139866 2.757968 2.414669 2.476550 14 C 3.356429 4.910932 2.959352 1.379096 1.913835 15 C 3.719659 3.692179 2.415588 2.485945 2.958790 16 C 3.617440 2.337397 3.602851 2.807123 3.190162 17 C 4.738932 1.344650 3.988981 4.125435 4.396674 18 C 5.668857 2.401968 3.558822 5.043803 5.341482 19 C 5.855191 3.583246 2.339830 4.857248 5.126061 20 C 5.130039 4.058355 1.353600 3.791075 4.065851 21 C 2.869499 4.873908 3.238154 2.400693 3.214699 22 C 1.743802 5.046093 4.663159 2.908995 3.875515 23 C 1.714970 6.074422 7.058756 4.514540 5.441513 24 C 2.543197 6.207115 6.650121 4.946344 5.920672 25 C 3.989226 7.223988 7.696283 6.400971 7.377675 26 C 4.705716 8.069035 9.029789 7.372750 8.335959 27 C 6.079578 9.155060 10.069531 8.703393 9.673070 28 C 6.767546 9.480625 9.958218 9.170679 10.148280 29 C 6.299402 8.780008 8.772812 8.418642 9.386716 30 C 4.984027 7.641985 7.563776 7.034973 8.002516 31 C 8.197086 10.737235 11.212750 10.596750 11.574218 32 H 7.352445 6.861846 5.487266 4.584189 3.633315 33 H 7.406521 7.252824 2.737547 4.923429 4.573415 34 H 3.017560 2.587222 4.482365 2.439876 2.839401 35 H 6.318749 2.661242 4.490200 6.026276 6.368630 36 H 3.733893 5.619394 3.028823 3.327196 4.060502 37 H 2.444676 6.689555 8.095946 5.282447 6.154316 38 H 4.431538 8.052165 9.368668 7.234348 8.165414 39 H 6.775477 9.896397 11.082270 9.497826 10.454986 40 H 7.123145 9.273557 8.913149 9.030804 9.980973 41 H 4.918527 7.250795 6.642423 6.581273 7.521430 42 H 5.267597 6.497734 2.223934 3.351858 3.512630 43 H 4.666507 6.967042 3.798586 2.601281 2.690472 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184399 1.354972 0.000000 9 N 8.197830 6.630621 6.149536 0.000000 10 N 15.698850 14.237234 13.664921 7.611654 0.000000 11 C 1.353765 1.319043 2.091553 7.830973 15.431850 12 C 1.321304 2.197954 1.339576 7.200836 14.602611 13 C 3.608951 2.433210 1.453654 4.892166 12.323531 14 C 4.483202 2.890355 2.442513 3.774891 11.368291 15 C 4.964584 3.795861 3.315011 3.604433 10.972057 16 C 5.587190 4.289754 4.231765 4.024903 11.129102 17 C 6.168280 5.235986 5.156054 4.839198 11.391850 18 C 6.432152 5.899347 5.522216 5.126884 11.275337 19 C 5.688567 5.399878 4.754776 5.073199 11.463981 20 C 4.802647 4.316064 3.553907 4.522412 11.463331 21 C 5.793022 4.353294 3.768807 2.409276 9.945550 22 C 7.090697 5.402219 5.044673 1.299106 8.870260 23 C 9.187294 7.247430 7.169131 2.303193 7.766208 24 C 9.310106 7.570350 7.251741 1.377649 6.860301 25 C 10.641155 8.983543 8.579124 2.458615 5.385856 26 C 11.817348 10.044934 9.751989 3.743085 4.826384 27 C 13.052267 11.344963 10.983769 4.878463 3.505820 28 C 13.232891 11.694407 11.182756 5.072184 2.591201 29 C 12.202525 10.805735 10.184471 4.219942 3.506290 30 C 10.875412 9.433778 8.845784 2.835786 4.827466 31 C 14.591905 13.098979 12.550661 6.472172 1.157517 32 H 2.150512 2.099989 3.132926 8.589258 16.196344 33 H 2.149185 3.226975 2.128953 7.345668 14.520759 34 H 5.902329 4.280767 4.497582 4.102135 11.203894 35 H 7.464259 6.980854 6.605526 5.585981 11.055974 36 H 6.046543 4.896470 4.044341 2.566655 9.704460 37 H 10.040509 8.017401 8.055499 3.346264 7.734436 38 H 11.857284 9.960702 9.809616 4.102906 5.626896 39 H 13.960186 12.182591 11.890600 5.843228 3.488287 40 H 12.521699 11.278920 10.552363 4.848538 3.489140 41 H 10.100621 8.806541 8.111298 2.457388 5.644133 42 H 3.934456 3.309115 2.068718 4.954200 12.123247 43 H 4.151310 2.778055 2.083237 5.079008 12.379838 11 12 13 14 15 11 C 0.000000 12 C 2.092868 0.000000 13 C 3.481922 2.538632 0.000000 14 C 4.070894 3.611968 1.516212 0.000000 15 C 4.720436 4.144174 2.695926 1.567974 0.000000 16 C 5.116145 5.057246 3.898157 2.589650 1.478390 17 C 5.834271 5.739386 4.984134 3.819865 2.449514 18 C 6.397090 5.871616 5.300941 4.368252 2.816574 19 C 5.874358 4.961564 4.502970 3.884557 2.437641 20 C 4.942414 3.921759 3.176049 2.672432 1.468761 21 C 5.500295 4.800116 2.594278 1.467372 1.580405 22 C 6.623024 6.176996 3.871087 2.617124 2.687411 23 C 8.502949 8.397744 6.064560 4.789413 4.902357 24 C 8.808788 8.382775 6.024570 4.833290 4.740892 25 C 10.211186 9.655164 7.301297 6.185104 5.972835 26 C 11.292264 10.882385 8.499264 7.339246 7.181600 27 C 12.584920 12.072667 9.697166 8.585135 8.355176 28 C 12.902933 12.175590 9.859169 8.844154 8.507778 29 C 11.977574 11.100207 8.855045 7.920824 7.522740 30 C 10.613646 9.797170 7.528415 6.552846 6.197574 31 C 14.299391 13.510892 11.215612 10.236585 9.863175 32 H 1.080590 3.137186 4.464567 4.892126 5.500324 33 H 3.150955 1.079890 2.879941 4.054605 4.431450 34 H 5.195338 5.483745 4.174819 2.766742 2.218502 35 H 7.452988 6.918710 6.345314 5.377923 3.813667 36 H 5.973233 4.902659 2.750897 2.174933 2.208845 37 H 9.268228 9.315257 7.002008 5.728571 5.882053 38 H 11.217657 11.003648 8.618462 7.404150 7.350309 39 H 13.432634 13.013903 10.621176 9.482127 9.287447 40 H 12.407879 11.373653 9.223709 8.393278 7.924307 41 H 9.942429 8.981329 6.797550 5.919170 5.502507 42 H 4.148704 2.668292 1.085134 2.174773 2.907781 43 H 3.892948 3.180744 1.092712 2.117063 3.557961 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411870 1.446132 0.000000 19 C 2.772593 2.378459 1.349014 0.000000 20 C 2.436826 2.723936 2.345372 1.333453 0.000000 21 C 2.639034 3.743016 4.083554 3.662197 2.647673 22 C 3.118613 4.179521 4.711569 4.633960 3.879978 23 C 4.785155 5.670631 6.419838 6.697438 6.157669 24 C 4.862193 5.630415 6.080734 6.236819 5.774423 25 C 6.107498 6.701984 6.966762 7.141463 6.828299 26 C 7.155339 7.721941 8.096673 8.396052 8.118305 27 C 8.360327 8.825672 9.067888 9.361821 9.174630 28 C 8.658355 9.038775 9.059105 9.245418 9.130541 29 C 7.822676 8.191701 8.070612 8.128141 8.011315 30 C 6.521231 6.991295 6.966710 7.000713 6.782297 31 C 10.017838 10.326575 10.263581 10.451704 10.406114 32 H 5.663580 6.312706 7.000792 6.629822 5.798548 33 H 5.513471 6.102885 5.986064 4.898961 3.914073 34 H 1.081343 2.108002 3.394880 3.853769 3.427205 35 H 3.307611 2.181849 1.088657 2.160195 3.324091 36 H 3.477845 4.397140 4.403617 3.725760 2.718532 37 H 5.620938 6.456240 7.292591 7.671384 7.171091 38 H 7.190518 7.817745 8.373973 8.754311 8.426415 39 H 9.207490 9.665061 9.977988 10.339218 10.161423 40 H 8.326677 8.617589 8.319852 8.282333 8.231938 41 H 5.995533 6.454950 6.287456 6.171939 5.937078 42 H 4.304665 5.236417 5.258243 4.251686 2.951495 43 H 4.680535 5.870331 6.284343 5.535416 4.205954 21 22 23 24 25 21 C 0.000000 22 C 1.477284 0.000000 23 C 3.890033 2.424739 0.000000 24 C 3.615441 2.219636 1.365237 0.000000 25 C 4.864269 3.588323 2.539047 1.474583 0.000000 26 C 6.102810 4.727187 3.023635 2.507570 1.399435 27 C 7.283163 5.975522 4.406011 3.776841 2.419856 28 C 7.447320 6.306970 5.211384 4.269117 2.794655 29 C 6.478504 5.512633 4.953632 3.762259 2.420059 30 C 5.120007 4.128583 3.772885 2.484435 1.398624 31 C 8.822929 7.722904 6.621454 5.702789 4.228339 32 H 6.331520 7.342520 9.050944 9.478873 10.911733 33 H 5.010673 6.458463 8.786992 8.609218 9.785963 34 H 2.952451 3.073309 4.322161 4.697309 6.032088 35 H 4.930169 5.374228 6.847904 6.425837 7.132681 36 H 1.084757 2.125562 4.475303 3.907816 4.939690 37 H 4.931700 3.482985 1.079534 2.208833 2.944562 38 H 6.306993 4.852679 2.724105 2.737092 2.160561 39 H 8.228568 6.869505 5.064295 4.650167 3.402001 40 H 6.932036 6.144213 5.894673 4.629251 3.402384 41 H 4.457857 3.726128 4.039131 2.673896 2.143532 42 H 2.759967 4.148501 6.475233 6.206984 7.351339 43 H 3.058130 4.073763 6.035824 6.087726 7.361498 26 27 28 29 30 26 C 0.000000 27 C 1.383309 0.000000 28 C 2.406285 1.398507 0.000000 29 C 2.783509 2.421094 1.397461 0.000000 30 C 2.409033 2.783316 2.406130 1.384280 0.000000 31 C 3.716912 2.452472 1.433684 2.452540 3.717620 32 H 11.926227 13.247765 13.643767 12.776353 11.401926 33 H 11.074033 12.194365 12.174957 11.023259 9.775531 34 H 6.937578 8.214560 8.683071 7.987071 6.666884 35 H 8.198024 9.056476 8.980545 8.024168 7.046229 36 H 6.270573 7.329618 7.304699 6.205522 4.916379 37 H 2.911687 4.247267 5.289143 5.314849 4.316039 38 H 1.083653 2.128539 3.381993 3.867086 3.397524 39 H 2.144393 1.083716 2.155255 3.402926 3.867028 40 H 3.867353 3.403049 2.154159 1.083850 2.145717 41 H 3.387011 3.865786 3.390335 2.143753 1.082518 42 H 8.631767 9.740101 9.747483 8.640715 7.374717 43 H 8.487494 9.693346 9.917225 8.980454 7.666606 31 32 33 34 35 31 C 0.000000 32 H 15.054440 0.000000 33 H 13.461736 4.166395 0.000000 34 H 10.073374 5.609938 6.085581 0.000000 35 H 10.099377 8.022850 6.978695 4.187785 0.000000 36 H 8.618765 6.900890 4.882237 3.961470 5.184816 37 H 6.628423 9.737084 9.759633 5.032334 7.665491 38 H 4.579115 11.772987 11.295627 6.813142 8.526045 39 H 2.673608 14.052619 13.176622 8.982117 9.941545 40 H 2.673768 13.255188 11.196292 8.610287 8.217909 41 H 4.593549 10.782915 8.885311 6.287804 6.416812 42 H 11.050006 5.198663 2.576488 4.789641 6.248966 43 H 11.272654 4.796756 3.545922 4.768881 7.313936 36 37 38 39 40 36 H 0.000000 37 H 5.545757 0.000000 38 H 6.633934 2.243082 0.000000 39 H 8.333184 4.693626 2.450812 0.000000 40 H 6.514134 6.336657 4.950911 4.297948 0.000000 41 H 4.097696 4.789953 4.289927 4.949501 2.475367 42 H 2.495299 7.476743 8.882093 10.716996 8.887244 43 H 3.194577 6.906459 8.551187 10.577854 9.394714 41 42 43 41 H 0.000000 42 H 6.536297 0.000000 43 H 7.010380 1.774700 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): 0.3202050 0.0637638 0.0616382 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 2859.4065345820 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000411 -0.000278 0.000186 Rot= 1.000000 0.000006 -0.000001 -0.000015 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2136. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3243 1790. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 101. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1177 245. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 A.U. after 5 cycles NFock= 5 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 0.000001320 0.000001607 -0.000000249 2 9 0.000002468 0.000004007 -0.000000290 3 9 0.000002787 -0.000000838 -0.000000414 4 8 -0.000000515 0.000003061 0.000001690 5 1 0.000000298 -0.000000725 -0.000001734 6 7 -0.000000312 -0.000001982 0.000006521 7 7 -0.000000759 -0.000001339 0.000000307 8 7 0.000001652 -0.000001138 0.000003721 9 7 0.000000966 0.000000495 -0.000001474 10 7 -0.000004125 0.000006311 0.000013714 11 6 0.000001928 0.000002396 -0.000004981 12 6 0.000000429 0.000002749 -0.000005852 13 6 0.000002879 0.000001254 0.000000135 14 6 -0.000002439 -0.000009045 0.000000883 15 6 0.000002778 0.000006440 0.000005261 16 6 0.000000023 -0.000001732 -0.000000858 17 6 -0.000001456 -0.000001620 0.000000147 18 6 0.000001688 0.000006370 -0.000000998 19 6 0.000000786 -0.000003143 0.000002669 20 6 -0.000000334 -0.000000219 -0.000000550 21 6 0.000000717 0.000003072 -0.000006568 22 6 -0.000002920 0.000000574 0.000000516 23 6 -0.000003385 -0.000002534 0.000000941 24 6 -0.000000874 -0.000001454 -0.000000966 25 6 -0.000001213 -0.000002152 -0.000000568 26 6 -0.000002832 -0.000001371 0.000002193 27 6 -0.000001493 -0.000003410 -0.000002009 28 6 0.000000650 0.000002557 -0.000000555 29 6 0.000000369 -0.000001587 -0.000001912 30 6 0.000000781 0.000004901 0.000002076 31 6 0.000002378 -0.000008868 -0.000014458 32 1 -0.000000227 -0.000000274 0.000001110 33 1 0.000001789 -0.000001480 0.000001295 34 1 0.000000228 0.000001679 0.000000143 35 1 0.000000729 0.000000445 -0.000000460 36 1 0.000001003 -0.000002483 0.000001382 37 1 -0.000001602 0.000001010 -0.000000366 38 1 -0.000001455 0.000000710 -0.000000704 39 1 -0.000001532 -0.000000253 -0.000000797 40 1 0.000000352 -0.000000230 0.000000161 41 1 -0.000000321 -0.000001007 0.000000850 42 1 0.000000800 -0.000000763 0.000000346 43 1 -0.000002003 0.000000010 0.000000703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014458 RMS 0.000003034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015770 RMS 0.000001428 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= -2.38D-09 DEPred=-1.76D-09 R= 1.35D+00 Trust test= 1.35D+00 RLast= 9.49D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00057 0.00187 0.00280 0.00812 0.01049 Eigenvalues --- 0.01325 0.01462 0.01526 0.01635 0.01804 Eigenvalues --- 0.01855 0.01887 0.01962 0.02096 0.02103 Eigenvalues --- 0.02119 0.02170 0.02175 0.02206 0.02209 Eigenvalues --- 0.02229 0.02235 0.02240 0.02282 0.02402 Eigenvalues --- 0.02419 0.02454 0.02528 0.02545 0.02602 Eigenvalues --- 0.02910 0.03588 0.04312 0.04811 0.05364 Eigenvalues --- 0.05599 0.05634 0.05878 0.06517 0.07017 Eigenvalues --- 0.08489 0.08793 0.09406 0.09993 0.12333 Eigenvalues --- 0.13110 0.15581 0.15857 0.15920 0.15991 Eigenvalues --- 0.16000 0.16001 0.16010 0.16110 0.16197 Eigenvalues --- 0.16528 0.17726 0.18434 0.20552 0.21178 Eigenvalues --- 0.22027 0.22638 0.22872 0.22946 0.23707 Eigenvalues --- 0.23958 0.24194 0.24388 0.24575 0.25002 Eigenvalues --- 0.25054 0.25756 0.25998 0.26301 0.28066 Eigenvalues --- 0.29364 0.30289 0.30871 0.31655 0.32578 Eigenvalues --- 0.33313 0.33573 0.34492 0.34998 0.35079 Eigenvalues --- 0.35300 0.35338 0.35376 0.35411 0.35477 Eigenvalues --- 0.35495 0.35627 0.35740 0.35838 0.35960 Eigenvalues --- 0.35974 0.36364 0.36507 0.40443 0.42169 Eigenvalues --- 0.42754 0.43738 0.44904 0.46075 0.46707 Eigenvalues --- 0.46913 0.47733 0.48296 0.49481 0.49940 Eigenvalues --- 0.50119 0.51287 0.52170 0.52357 0.53349 Eigenvalues --- 0.55186 0.56325 0.56896 0.58741 0.60904 Eigenvalues --- 0.64938 0.67142 1.57463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-8.77097359D-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: 1.19567 -0.19567 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009919 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 -0.00000 -0.00000 -0.00000 3.29531 R2 3.24082 0.00000 0.00000 0.00000 0.00000 3.24083 R3 2.54102 -0.00000 0.00000 -0.00000 -0.00000 2.54102 R4 2.55793 0.00000 -0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 0.00000 0.00000 0.00001 0.00001 1.85483 R6 2.60611 -0.00000 -0.00000 -0.00000 -0.00000 2.60611 R7 2.55824 -0.00000 -0.00000 -0.00001 -0.00001 2.55824 R8 2.49690 -0.00000 -0.00000 -0.00000 -0.00000 2.49690 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53143 0.00000 0.00000 0.00000 0.00000 2.53144 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 -0.00000 -0.00000 -0.00000 -0.00000 2.45495 R14 2.60338 0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18739 0.00002 -0.00000 0.00001 0.00000 2.18740 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86522 0.00000 -0.00000 0.00000 0.00000 2.86523 R19 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96304 0.00000 0.00000 0.00001 0.00002 2.96306 R22 2.77293 -0.00000 0.00000 0.00000 0.00000 2.77293 R23 2.79375 0.00000 0.00000 0.00001 0.00001 2.79376 R24 2.77556 -0.00000 0.00000 0.00000 0.00001 2.77556 R25 2.98653 -0.00000 -0.00001 -0.00003 -0.00004 2.98649 R26 2.54024 0.00000 0.00000 0.00000 0.00000 2.54025 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73279 0.00000 -0.00000 0.00001 0.00000 2.73280 R29 2.54927 -0.00000 -0.00000 -0.00001 -0.00001 2.54926 R30 2.05726 -0.00000 -0.00000 -0.00000 -0.00000 2.05726 R31 2.51986 -0.00000 -0.00000 -0.00001 -0.00001 2.51985 R32 2.79166 0.00000 0.00000 0.00001 0.00001 2.79167 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 0.00001 0.00001 2.64302 R39 2.61408 -0.00000 -0.00000 -0.00000 -0.00001 2.61407 R40 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R41 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 -0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 -0.00000 -0.00000 -0.00000 2.64082 R44 2.70927 -0.00000 0.00000 -0.00000 -0.00000 2.70927 R45 2.61591 -0.00000 -0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86979 0.00000 -0.00001 0.00001 0.00000 1.86980 A3 1.79678 0.00000 0.00000 0.00001 0.00001 1.79678 A4 1.79616 0.00000 -0.00000 0.00000 0.00000 1.79616 A5 1.90787 -0.00000 0.00000 -0.00000 -0.00000 1.90786 A6 2.09492 0.00000 0.00000 0.00000 0.00001 2.09492 A7 2.28028 0.00000 -0.00000 0.00000 -0.00000 2.28028 A8 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A9 1.99789 -0.00000 0.00000 -0.00001 -0.00001 1.99788 A10 2.15939 0.00000 0.00000 0.00001 0.00001 2.15940 A11 2.12590 -0.00000 -0.00000 -0.00000 -0.00000 2.12590 A12 1.92605 -0.00000 -0.00000 -0.00000 -0.00000 1.92604 A13 2.21200 0.00000 -0.00000 0.00000 -0.00000 2.21200 A14 2.14514 -0.00000 0.00000 0.00000 0.00000 2.14514 A15 1.93104 -0.00000 0.00000 0.00000 0.00000 1.93104 A16 1.88965 -0.00000 -0.00000 -0.00000 -0.00000 1.88965 A17 1.90190 0.00000 0.00000 0.00000 0.00001 1.90190 A18 1.96151 0.00000 -0.00000 0.00000 0.00000 1.96152 A19 1.87390 -0.00000 -0.00000 -0.00001 -0.00001 1.87389 A20 1.90506 0.00000 -0.00000 -0.00000 -0.00000 1.90506 A21 1.97113 0.00000 -0.00000 0.00001 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3.14183 0.00000 0.00000 -0.00000 0.00000 3.14183 D1 0.00920 0.00000 -0.00000 0.00001 0.00001 0.00920 D2 3.12521 0.00000 -0.00000 -0.00001 -0.00002 3.12520 D3 -0.00784 -0.00000 0.00000 -0.00000 -0.00000 -0.00784 D4 3.14001 -0.00000 0.00001 -0.00001 -0.00000 3.14000 D5 -0.81329 0.00000 -0.00002 -0.00000 -0.00002 -0.81331 D6 1.73348 0.00000 -0.00001 0.00001 0.00000 1.73349 D7 2.95449 -0.00000 -0.00001 -0.00000 -0.00001 2.95448 D8 -0.00820 -0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D9 3.13399 -0.00000 0.00000 -0.00000 -0.00000 3.13399 D10 0.00768 0.00000 -0.00000 0.00000 0.00000 0.00769 D11 -3.13184 -0.00000 0.00000 -0.00001 -0.00001 -3.13185 D12 -0.00010 0.00000 -0.00000 0.00000 -0.00000 -0.00010 D13 3.12653 -0.00000 0.00000 -0.00002 -0.00002 3.12651 D14 0.00525 -0.00000 0.00000 0.00000 0.00000 0.00525 D15 -3.13693 -0.00000 0.00000 0.00000 0.00000 -3.13692 D16 -0.00505 -0.00000 0.00000 -0.00000 0.00000 -0.00505 D17 3.13457 0.00000 0.00000 0.00001 0.00001 3.13458 D18 -3.12957 0.00000 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2.69607 D73 2.76711 -0.00000 -0.00000 -0.00005 -0.00005 2.76706 D74 -0.24004 -0.00000 -0.00000 -0.00002 -0.00002 -0.24005 D75 -0.09138 0.00000 0.00003 0.00009 0.00012 -0.09126 D76 3.02315 -0.00000 0.00003 0.00007 0.00010 3.02325 D77 1.24761 0.00000 0.00003 0.00010 0.00013 1.24773 D78 -1.92105 0.00000 0.00003 0.00008 0.00010 -1.92095 D79 -2.68801 0.00000 0.00003 0.00012 0.00015 -2.68787 D80 0.42652 0.00000 0.00003 0.00009 0.00013 0.42664 D81 0.00535 0.00000 -0.00000 -0.00000 -0.00000 0.00535 D82 -3.13559 0.00000 0.00000 -0.00000 0.00000 -3.13559 D83 3.14001 -0.00000 -0.00001 0.00001 -0.00000 3.14001 D84 -0.00093 -0.00000 -0.00000 0.00001 0.00000 -0.00092 D85 3.14158 -0.00000 -0.00008 0.00007 -0.00000 3.14158 D86 -0.00002 -0.00000 -0.00008 0.00007 -0.00000 -0.00003 D87 -0.00070 -0.00000 -0.00008 0.00007 -0.00001 -0.00070 D88 3.14089 -0.00000 -0.00008 0.00007 -0.00001 3.14088 D89 -3.14148 -0.00000 -0.00000 0.00000 -0.00000 -3.14148 D90 0.00030 -0.00000 -0.00001 0.00001 -0.00000 0.00029 D91 0.00012 -0.00000 -0.00000 0.00000 -0.00000 0.00012 D92 -3.14129 -0.00000 -0.00001 0.00001 -0.00000 -3.14129 D93 -3.14146 0.00000 0.00000 -0.00000 0.00000 -3.14146 D94 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00008 D95 0.00013 0.00000 0.00000 -0.00000 0.00000 0.00013 D96 -3.14152 -0.00000 0.00000 -0.00000 0.00000 -3.14152 D97 -0.00024 0.00000 0.00000 -0.00000 0.00000 -0.00024 D98 3.14149 -0.00000 -0.00000 0.00000 0.00000 3.14149 D99 3.14117 0.00000 0.00001 -0.00001 0.00000 3.14117 D100 -0.00028 0.00000 0.00000 -0.00000 0.00000 -0.00028 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 0.00000 0.00000 -3.14127 D103 3.14156 0.00000 0.00000 -0.00000 0.00000 3.14157 D104 0.00018 0.00000 0.00000 -0.00000 0.00000 0.00018 D105 0.00013 0.00000 -0.00000 0.00000 -0.00000 0.00013 D106 3.14158 -0.00000 -0.00000 0.00000 -0.00000 3.14158 D107 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 D108 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00025 0.00000 -0.00000 0.00000 0.00000 -0.00025 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14149 0.00000 -0.00000 0.00000 0.00000 3.14149 D112 -0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000016 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000388 0.000006 NO RMS Displacement 0.000099 0.000004 NO Predicted change in Energy=-8.853701D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732749 5.276276 7.318995 2 9 0 -1.124145 7.878486 3.771545 3 9 0 3.834252 9.718477 3.961073 4 8 0 3.139074 5.677417 4.877631 5 1 0 3.376216 5.429706 3.957950 6 7 0 5.318694 7.406527 0.969613 7 7 0 4.495018 6.001998 2.519043 8 7 0 4.997054 7.113066 3.110178 9 7 0 2.016949 7.547526 8.471826 10 7 0 -0.448019 9.374137 15.437795 11 6 0 4.708235 6.228211 1.237151 12 6 0 5.478355 7.936381 2.169448 13 6 0 4.934051 7.260017 4.555014 14 6 0 3.530398 6.987291 5.059280 15 6 0 2.380802 8.044518 4.920469 16 6 0 1.044597 7.520303 4.566341 17 6 0 0.090915 8.347885 4.105277 18 6 0 0.283541 9.778406 4.193635 19 6 0 1.559019 10.217562 4.182511 20 6 0 2.589653 9.395886 4.384319 21 6 0 3.039520 7.615145 6.291361 22 6 0 2.290392 6.927917 7.363230 23 6 0 1.089813 5.482184 8.895499 24 6 0 1.333131 6.743678 9.357344 25 6 0 0.942599 7.293533 10.668655 26 6 0 0.246954 6.522317 11.606592 27 6 0 -0.112830 7.051999 12.832777 28 6 0 0.221168 8.374156 13.142897 29 6 0 0.915846 9.154853 12.215086 30 6 0 1.270501 8.614415 10.991007 31 6 0 -0.149178 8.927504 14.412581 32 1 0 4.413346 5.519109 0.476961 33 1 0 5.925247 8.892234 2.399212 34 1 0 0.837653 6.466725 4.694593 35 1 0 -0.579257 10.398658 4.430367 36 1 0 3.646563 8.420315 6.691232 37 1 0 0.580141 4.667369 9.387135 38 1 0 -0.019699 5.495979 11.383362 39 1 0 -0.651521 6.446458 13.552203 40 1 0 1.174540 10.179502 12.455720 41 1 0 1.808538 9.212775 10.266903 42 1 0 5.278772 8.256608 4.810924 43 1 0 5.595353 6.522489 5.016261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245736 0.000000 3 F 5.951899 5.292182 0.000000 4 O 2.845861 4.923735 4.201609 0.000000 5 H 3.744483 5.126843 4.313162 0.981535 0.000000 6 N 7.596817 7.041572 4.061713 4.797205 4.075684 7 N 5.585369 6.055160 4.040827 2.739868 1.910416 8 N 5.634148 6.204220 2.977297 2.938889 2.485867 9 N 2.562882 5.662919 5.325646 4.204130 5.167963 10 N 9.352172 11.781151 12.254451 11.749470 12.726750 11 C 6.837289 6.569871 4.512821 4.002341 3.132831 12 C 6.900982 6.794341 3.014774 4.231951 3.728424 13 C 4.671526 6.139875 2.757961 2.414673 2.476565 14 C 3.356401 4.910933 2.959352 1.379094 1.913837 15 C 3.719686 3.692187 2.415594 2.485957 2.958807 16 C 3.617501 2.337400 3.602845 2.807127 3.190170 17 C 4.739028 1.344649 3.988971 4.125434 4.396666 18 C 5.668973 2.401965 3.558824 5.043811 5.341477 19 C 5.855256 3.583230 2.339830 4.857230 5.126032 20 C 5.130087 4.058360 1.353599 3.791073 4.065840 21 C 2.869494 4.873903 3.238185 2.400694 3.214703 22 C 1.743800 5.046072 4.663196 2.908988 3.875510 23 C 1.714972 6.074437 7.058802 4.514516 5.441488 24 C 2.543192 6.207024 6.650171 4.946329 5.920657 25 C 3.989221 7.223831 7.696341 6.400960 7.377663 26 C 4.705708 8.068896 9.029845 7.372729 8.335935 27 C 6.079568 9.154877 10.069593 8.703373 9.673047 28 C 6.767537 9.480390 9.958286 9.170670 10.148269 29 C 6.299397 8.779753 8.772884 8.418643 9.386717 30 C 4.984026 7.641764 7.563844 7.034976 8.002519 31 C 8.197077 10.736976 11.212822 10.596742 11.574209 32 H 7.352415 6.861833 5.487174 4.584183 3.633307 33 H 7.406515 7.252924 2.737581 4.923452 4.573437 34 H 3.017590 2.587227 4.482360 2.439886 2.839428 35 H 6.318887 2.661243 4.490205 6.026287 6.368628 36 H 3.733866 5.619414 3.028897 3.327189 4.060501 37 H 2.444683 6.689598 8.095991 5.282419 6.154287 38 H 4.431526 8.052075 9.368714 7.234314 8.165377 39 H 6.775467 9.896229 11.082330 9.497801 10.454958 40 H 7.123143 9.273270 8.913228 9.030814 9.980984 41 H 4.918529 7.250561 6.642495 6.581287 7.521444 42 H 5.267550 6.497740 2.223948 3.351863 3.512643 43 H 4.666407 6.967044 3.798584 2.601284 2.690496 6 7 8 9 10 6 N 0.000000 7 N 2.247638 0.000000 8 N 2.184397 1.354973 0.000000 9 N 8.197841 6.630619 6.149556 0.000000 10 N 15.698878 14.237243 13.664970 7.611656 0.000000 11 C 1.353761 1.319045 2.091558 7.830972 15.431853 12 C 1.321302 2.197954 1.339579 7.200868 14.602674 13 C 3.608950 2.433216 1.453656 4.892193 12.323599 14 C 4.483206 2.890346 2.442518 3.774898 11.368307 15 C 4.964625 3.795872 3.315046 3.604376 10.971976 16 C 5.587245 4.289766 4.231805 4.024800 11.128931 17 C 6.168324 5.235977 5.156084 4.839105 11.391647 18 C 6.432176 5.899327 5.522239 5.126837 11.275184 19 C 5.688567 5.399834 4.754774 5.073166 11.463899 20 C 4.802649 4.316034 3.553911 4.522403 11.463300 21 C 5.793026 4.353286 3.768812 2.409285 9.945564 22 C 7.090699 5.402208 5.044675 1.299104 8.870259 23 C 9.187285 7.247401 7.169118 2.303198 7.766200 24 C 9.310108 7.570335 7.251748 1.377651 6.860299 25 C 10.641165 8.983536 8.579146 2.458618 5.385854 26 C 11.817347 10.044916 9.751999 3.743087 4.826384 27 C 13.052272 11.344950 10.983787 4.878463 3.505823 28 C 13.232910 11.694409 11.182793 5.072184 2.591203 29 C 12.202556 10.805750 10.184523 4.219944 3.506289 30 C 10.875440 9.433791 8.845830 2.835791 4.827465 31 C 14.591928 13.098984 12.550705 6.472173 1.157520 32 H 2.150514 2.099989 3.132930 8.589241 16.196317 33 H 2.149182 3.226977 2.128957 7.345725 14.520861 34 H 5.902409 4.280807 4.497637 4.101994 11.203678 35 H 7.464281 6.980834 6.605547 5.585931 11.055783 36 H 6.046546 4.896458 4.044339 2.566694 9.704522 37 H 10.040495 8.017368 8.055479 3.346268 7.734421 38 H 11.857268 9.960667 9.809605 4.102904 5.626899 39 H 13.960185 12.182571 11.890612 5.843228 3.488291 40 H 12.521743 11.278948 10.552431 4.848543 3.489138 41 H 10.100660 8.806566 8.111358 2.457396 5.644130 42 H 3.934450 3.309117 2.068717 4.954239 12.123341 43 H 4.151315 2.778083 2.083241 5.079036 12.379929 11 12 13 14 15 11 C 0.000000 12 C 2.092870 0.000000 13 C 3.481930 2.538634 0.000000 14 C 4.070893 3.611985 1.516214 0.000000 15 C 4.720461 4.144230 2.695938 1.567983 0.000000 16 C 5.116176 5.057314 3.898170 2.589652 1.478395 17 C 5.834278 5.739449 4.984144 3.819867 2.449521 18 C 6.397077 5.871667 5.300955 4.368266 2.816586 19 C 5.874320 4.961593 4.502963 3.884548 2.437628 20 C 4.942391 3.921787 3.176047 2.672434 1.468765 21 C 5.500294 4.800132 2.594274 1.467373 1.580385 22 C 6.623020 6.177011 3.871084 2.617121 2.687388 23 C 8.502931 8.397747 6.064542 4.789403 4.902354 24 C 8.808777 8.382796 6.024583 4.833289 4.740850 25 C 10.211180 9.655198 7.301330 6.185109 5.972776 26 C 11.292247 10.882409 8.499284 7.339244 7.181549 27 C 12.584905 12.072699 9.697197 8.585136 8.355113 28 C 12.902931 12.175641 9.859223 8.844165 8.507702 29 C 11.977584 11.100271 8.855116 7.920844 7.522658 30 C 10.613656 9.797227 7.528479 6.552866 6.197498 31 C 14.299391 13.510949 11.215674 10.236598 9.863095 32 H 1.080589 3.137189 4.464573 4.892117 5.500336 33 H 3.150956 1.079889 2.879946 4.054636 4.431530 34 H 5.195401 5.483827 4.174837 2.766742 2.218504 35 H 7.452974 6.918758 6.345326 5.377938 3.813675 36 H 5.973230 4.902671 2.750881 2.174930 2.208841 37 H 9.268205 9.315253 7.001981 5.728558 5.882059 38 H 11.217625 11.003652 8.618457 7.404135 7.350268 39 H 13.432614 13.013929 10.621200 9.482125 9.287390 40 H 12.407900 11.373733 9.223799 8.393307 7.924218 41 H 9.942449 8.981399 6.797630 5.919199 5.502424 42 H 4.148706 2.668290 1.085134 2.174777 2.907785 43 H 3.892974 3.180742 1.092711 2.117057 3.557962 16 17 18 19 20 16 C 0.000000 17 C 1.344240 0.000000 18 C 2.411876 1.446134 0.000000 19 C 2.772573 2.378443 1.349009 0.000000 20 C 2.436830 2.723942 2.345386 1.333448 0.000000 21 C 2.639016 3.743013 4.083574 3.662199 2.647683 22 C 3.118575 4.179506 4.711589 4.633966 3.879992 23 C 4.785142 5.670650 6.419901 6.697479 6.157705 24 C 4.862109 5.630345 6.080716 6.236809 5.774429 25 C 6.107378 6.701863 6.966695 7.141427 6.828290 26 C 7.155232 7.721838 8.096629 8.396031 8.118304 27 C 8.360198 8.825537 9.067811 9.361782 9.174620 28 C 8.658198 9.038597 9.058979 9.245350 9.130516 29 C 7.822508 8.191503 8.070459 8.128055 8.011282 30 C 6.521077 6.991119 6.966580 7.000638 6.782269 31 C 10.017672 10.326380 10.263438 10.451627 10.406085 32 H 5.663593 6.312691 7.000755 6.629763 5.798509 33 H 5.513565 6.102984 5.986159 4.899041 3.914142 34 H 1.081343 2.108003 3.394884 3.853749 3.427208 35 H 3.307615 2.181853 1.088657 2.160197 3.324102 36 H 3.477846 4.397164 4.403672 3.725804 2.718574 37 H 5.620943 6.456281 7.292676 7.671438 7.171135 38 H 7.190437 7.817681 8.373967 8.754310 8.426422 39 H 9.207370 9.664939 9.977927 10.339189 10.161418 40 H 8.326495 8.617365 8.319665 8.282225 8.231896 41 H 5.995371 6.454759 6.287301 6.171846 5.937042 42 H 4.304672 5.236423 5.258255 4.251683 2.951492 43 H 4.680539 5.870333 6.284351 5.535404 4.205948 21 22 23 24 25 21 C 0.000000 22 C 1.477288 0.000000 23 C 3.890042 2.424744 0.000000 24 C 3.615449 2.219636 1.365237 0.000000 25 C 4.864280 3.588323 2.539043 1.474583 0.000000 26 C 6.102818 4.727185 3.023626 2.507569 1.399437 27 C 7.283171 5.975519 4.405999 3.776838 2.419854 28 C 7.447332 6.306968 5.211375 4.269113 2.794652 29 C 6.478520 5.512634 4.953627 3.762258 2.420057 30 C 5.120024 4.128586 3.772886 2.484439 1.398627 31 C 8.822942 7.722901 6.621444 5.702785 4.228335 32 H 6.331510 7.342505 9.050913 9.478845 10.911705 33 H 5.010709 6.458497 8.787015 8.609264 9.786027 34 H 2.952415 3.073234 4.322097 4.697174 6.031919 35 H 4.930191 5.374254 6.847986 6.425823 7.132607 36 H 1.084757 2.125567 4.475308 3.907842 4.939732 37 H 4.931709 3.482991 1.079534 2.208832 2.944556 38 H 6.306994 4.852673 2.724090 2.737088 2.160561 39 H 8.228575 6.869501 5.064282 4.650164 3.402000 40 H 6.932056 6.144216 5.894671 4.629252 3.402383 41 H 4.457878 3.726135 4.039136 2.673902 2.143535 42 H 2.759966 4.148505 6.475227 6.207010 7.351389 43 H 3.058114 4.073746 6.035779 6.087731 7.361535 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398509 0.000000 29 C 2.783510 2.421097 1.397461 0.000000 30 C 2.409039 2.783319 2.406128 1.384278 0.000000 31 C 3.716910 2.452472 1.433684 2.452539 3.717618 32 H 11.926188 13.247725 13.643738 12.776335 11.401910 33 H 11.074086 12.194431 12.175044 11.023360 9.775622 34 H 6.937416 8.214378 8.682867 7.986862 6.666690 35 H 8.197978 9.056389 8.980393 8.023978 7.046071 36 H 6.270606 7.329659 7.304754 6.205588 4.916442 37 H 2.911673 4.247249 5.289128 5.314840 4.316037 38 H 1.083653 2.128538 3.381993 3.867088 3.397529 39 H 2.144391 1.083716 2.155258 3.402928 3.867031 40 H 3.867355 3.403053 2.154160 1.083851 2.145714 41 H 3.387016 3.865788 3.390333 2.143752 1.082517 42 H 8.631805 9.740153 9.747561 8.640809 7.374800 43 H 8.487512 9.693383 9.917296 8.980547 7.666687 31 32 33 34 35 31 C 0.000000 32 H 15.054411 0.000000 33 H 13.461832 4.166397 0.000000 34 H 10.073160 5.609989 6.085679 0.000000 35 H 10.099201 8.022811 6.978788 4.187786 0.000000 36 H 8.618823 6.900879 4.882269 3.961447 5.184872 37 H 6.628406 9.737049 9.759647 5.032290 7.665600 38 H 4.579114 11.772936 11.295658 6.813005 8.526049 39 H 2.673609 14.052573 13.176681 8.981943 9.941478 40 H 2.673768 13.255180 11.196412 8.610070 8.217671 41 H 4.593547 10.782911 8.885416 6.287611 6.416622 42 H 11.050093 5.198663 2.576492 4.789650 6.248976 43 H 11.272736 4.796786 3.545909 4.768888 7.313943 36 37 38 39 40 36 H 0.000000 37 H 5.545759 0.000000 38 H 6.633951 2.243062 0.000000 39 H 8.333220 4.693607 2.450812 0.000000 40 H 6.514212 6.336650 4.950913 4.297952 0.000000 41 H 4.097774 4.789955 4.289930 4.949504 2.475365 42 H 2.495288 7.476729 8.882106 10.717041 8.887359 43 H 3.194536 6.906400 8.551171 10.577880 9.394833 41 42 43 41 H 0.000000 42 H 6.536397 0.000000 43 H 7.010482 1.774699 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): 0.3202094 0.0637643 0.0616380 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 2859.4080752294 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000089 -0.000039 0.000027 Rot= 1.000000 0.000001 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3180. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1920 37. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3180. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2002 760. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 A.U. after 5 cycles NFock= 5 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 -0.000000695 -0.000000711 -0.000000157 2 9 0.000001864 0.000003040 -0.000000139 3 9 0.000002766 -0.000000254 -0.000000195 4 8 0.000000316 0.000002010 -0.000001813 5 1 0.000000025 0.000000489 0.000000814 6 7 0.000001421 0.000000759 0.000001902 7 7 -0.000001018 -0.000000818 0.000000641 8 7 0.000001436 -0.000001239 0.000001541 9 7 -0.000000346 0.000000589 -0.000000367 10 7 -0.000002848 0.000004083 0.000009014 11 6 0.000001139 0.000000771 0.000000296 12 6 -0.000000403 0.000000506 -0.000003492 13 6 0.000001118 0.000000627 -0.000000720 14 6 -0.000003188 -0.000006219 0.000001212 15 6 0.000003050 0.000004133 0.000000927 16 6 -0.000000333 0.000000942 -0.000000389 17 6 -0.000000628 -0.000002092 -0.000000371 18 6 0.000002309 0.000004284 0.000000335 19 6 0.000001810 0.000000673 0.000001047 20 6 -0.000001686 -0.000002403 0.000000527 21 6 0.000001735 0.000001758 -0.000002674 22 6 -0.000001529 -0.000000110 0.000000736 23 6 -0.000001441 -0.000000543 -0.000001159 24 6 -0.000000594 -0.000000630 0.000000107 25 6 -0.000000755 -0.000000679 -0.000000440 26 6 -0.000001510 -0.000000776 -0.000000357 27 6 -0.000001822 -0.000001248 0.000000231 28 6 0.000000037 0.000000885 -0.000000355 29 6 0.000000221 0.000000044 -0.000000368 30 6 -0.000000076 0.000000731 0.000000532 31 6 0.000001093 -0.000006292 -0.000009517 32 1 0.000000057 0.000000078 0.000000667 33 1 0.000001519 -0.000001071 0.000001621 34 1 0.000000197 0.000001110 -0.000000386 35 1 0.000000977 0.000000791 -0.000000264 36 1 0.000000472 -0.000001421 0.000001365 37 1 -0.000001527 0.000000756 -0.000000735 38 1 -0.000001520 0.000000590 -0.000000585 39 1 -0.000001434 -0.000000011 -0.000000859 40 1 0.000000180 -0.000000800 0.000000273 41 1 0.000000004 -0.000000758 0.000000410 42 1 0.000000496 -0.000000819 0.000000613 43 1 -0.000000889 -0.000000751 0.000000531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009517 RMS 0.000001927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010418 RMS 0.000000865 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 24 25 DE= -1.09D-09 DEPred=-8.85D-10 R= 1.24D+00 Trust test= 1.24D+00 RLast= 3.76D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00052 0.00186 0.00296 0.00697 0.01048 Eigenvalues --- 0.01313 0.01464 0.01531 0.01654 0.01804 Eigenvalues --- 0.01855 0.01890 0.01951 0.02095 0.02109 Eigenvalues --- 0.02119 0.02169 0.02175 0.02206 0.02209 Eigenvalues --- 0.02229 0.02235 0.02240 0.02255 0.02379 Eigenvalues --- 0.02416 0.02458 0.02527 0.02549 0.02605 Eigenvalues --- 0.02855 0.03583 0.04362 0.04621 0.05402 Eigenvalues --- 0.05628 0.05636 0.05873 0.06497 0.07085 Eigenvalues --- 0.08554 0.08743 0.09259 0.10131 0.12409 Eigenvalues --- 0.13040 0.15274 0.15858 0.15960 0.15999 Eigenvalues --- 0.16001 0.16005 0.16010 0.16051 0.16170 Eigenvalues --- 0.16723 0.17765 0.18574 0.20527 0.21137 Eigenvalues --- 0.22035 0.22750 0.22860 0.22992 0.23752 Eigenvalues --- 0.23973 0.24170 0.24383 0.24454 0.24998 Eigenvalues --- 0.25062 0.25736 0.25969 0.26236 0.28363 Eigenvalues --- 0.29239 0.30163 0.30732 0.31738 0.32495 Eigenvalues --- 0.33278 0.33839 0.34418 0.35000 0.35080 Eigenvalues --- 0.35282 0.35325 0.35357 0.35408 0.35476 Eigenvalues --- 0.35491 0.35607 0.35738 0.35822 0.35973 Eigenvalues --- 0.36025 0.36467 0.36756 0.40410 0.42192 Eigenvalues --- 0.42754 0.43974 0.44457 0.46069 0.46457 Eigenvalues --- 0.46920 0.47921 0.48417 0.49093 0.49908 Eigenvalues --- 0.50219 0.51146 0.51740 0.52544 0.53690 Eigenvalues --- 0.55473 0.56362 0.58137 0.59289 0.60969 Eigenvalues --- 0.64959 0.68656 1.41638 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-3.19333424D-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= 5.22107184D-04 Quartic linear search produced a step of 0.39385. Iteration 1 RMS(Cart)= 0.00017204 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 -0.00000 0.00000 -0.00000 3.29530 R2 3.24083 -0.00000 0.00000 0.00000 0.00000 3.24083 R3 2.54102 -0.00000 -0.00000 -0.00000 -0.00000 2.54102 R4 2.55793 0.00000 -0.00000 0.00000 0.00000 2.55793 R5 1.85483 -0.00000 0.00000 -0.00000 0.00000 1.85483 R6 2.60611 -0.00000 -0.00000 -0.00001 -0.00001 2.60610 R7 2.55824 0.00000 -0.00000 -0.00000 -0.00000 2.55823 R8 2.49690 -0.00000 -0.00000 -0.00000 -0.00000 2.49689 R9 2.56053 -0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 -0.00000 0.00000 0.00000 0.00000 2.49264 R11 2.53144 0.00000 0.00000 0.00000 0.00000 2.53144 R12 2.74701 -0.00000 0.00000 -0.00000 0.00000 2.74701 R13 2.45495 0.00000 -0.00000 0.00000 -0.00000 2.45495 R14 2.60338 0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 0.00001 0.00000 0.00000 0.00001 2.18740 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 0.00000 0.00000 0.00000 0.00000 2.86523 R19 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R20 2.06492 -0.00000 -0.00000 -0.00000 -0.00000 2.06492 R21 2.96306 -0.00000 0.00001 0.00000 0.00001 2.96307 R22 2.77293 -0.00000 0.00000 0.00000 0.00000 2.77293 R23 2.79376 0.00000 0.00000 0.00000 0.00001 2.79377 R24 2.77556 -0.00000 0.00000 -0.00000 -0.00000 2.77556 R25 2.98649 -0.00000 -0.00002 -0.00001 -0.00002 2.98647 R26 2.54025 -0.00000 0.00000 -0.00000 -0.00000 2.54025 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73280 0.00000 0.00000 0.00000 0.00001 2.73280 R29 2.54926 -0.00000 -0.00000 -0.00000 -0.00001 2.54925 R30 2.05726 -0.00000 -0.00000 0.00000 -0.00000 2.05726 R31 2.51985 -0.00000 -0.00000 -0.00000 -0.00000 2.51985 R32 2.79167 0.00000 0.00000 0.00000 0.00001 2.79168 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 -0.00000 0.00000 0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 0.00000 0.00000 2.64303 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R41 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 -0.00000 0.00000 -0.00000 0.00000 2.04793 R43 2.64082 0.00000 -0.00000 0.00000 0.00000 2.64082 R44 2.70927 -0.00000 -0.00000 -0.00000 -0.00000 2.70927 R45 2.61591 -0.00000 -0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 -0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 -0.00000 0.00000 -0.00000 0.00000 1.55365 A2 1.86980 -0.00000 0.00000 -0.00001 -0.00001 1.86979 A3 1.79678 -0.00000 0.00000 -0.00000 0.00000 1.79679 A4 1.79616 -0.00000 0.00000 -0.00000 -0.00000 1.79616 A5 1.90786 0.00000 -0.00000 0.00000 -0.00000 1.90786 A6 2.09492 -0.00000 0.00000 -0.00000 0.00000 2.09493 A7 2.28028 0.00000 -0.00000 0.00000 -0.00000 2.28028 A8 1.95486 -0.00000 -0.00000 -0.00000 -0.00000 1.95486 A9 1.99788 0.00000 -0.00000 0.00000 0.00000 1.99788 A10 2.15940 0.00000 0.00000 0.00000 0.00001 2.15941 A11 2.12590 -0.00000 -0.00000 -0.00000 -0.00001 2.12589 A12 1.92604 0.00000 -0.00000 0.00000 -0.00000 1.92604 A13 2.21200 0.00000 -0.00000 0.00000 0.00000 2.21200 A14 2.14514 -0.00000 0.00000 -0.00000 -0.00000 2.14514 A15 1.93104 -0.00000 0.00000 0.00000 0.00000 1.93105 A16 1.88965 0.00000 -0.00000 0.00000 -0.00000 1.88965 A17 1.90190 0.00000 0.00000 0.00000 0.00000 1.90191 A18 1.96152 0.00000 0.00000 -0.00000 0.00000 1.96152 A19 1.87389 -0.00000 -0.00000 -0.00000 -0.00001 1.87388 A20 1.90506 0.00000 -0.00000 -0.00000 -0.00000 1.90506 A21 1.97113 0.00000 0.00000 0.00000 0.00000 1.97114 A22 2.00503 0.00000 0.00000 0.00000 0.00000 2.00504 A23 2.00653 0.00000 0.00000 0.00001 0.00001 2.00653 A24 2.12706 -0.00000 0.00000 -0.00000 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2.10865 0.00000 -0.00001 -0.00000 -0.00001 2.10864 A44 2.18930 -0.00000 -0.00000 -0.00000 -0.00000 2.18929 A45 2.02629 0.00000 -0.00000 -0.00000 -0.00000 2.02629 A46 2.14648 0.00000 -0.00000 -0.00000 -0.00001 2.14648 A47 1.92981 0.00000 0.00001 0.00001 0.00002 1.92983 A48 1.94079 -0.00000 0.00000 -0.00000 -0.00000 1.94079 A49 1.98896 0.00000 -0.00000 0.00000 0.00000 1.98896 A50 2.19490 -0.00000 -0.00000 -0.00000 -0.00000 2.19489 A51 2.09905 0.00000 0.00000 0.00000 0.00000 2.09905 A52 1.93382 0.00000 -0.00000 0.00000 -0.00000 1.93382 A53 2.10020 0.00000 0.00000 0.00000 0.00000 2.10020 A54 2.24915 -0.00000 0.00000 -0.00000 -0.00000 2.24915 A55 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07771 0.00000 0.00000 0.00000 0.00000 2.07771 A57 2.21203 -0.00000 -0.00000 -0.00000 -0.00000 2.21203 A58 2.12019 -0.00000 -0.00000 -0.00000 -0.00000 2.12019 A59 2.08866 -0.00000 0.00000 -0.00000 0.00000 2.08866 A60 2.07433 0.00000 0.00000 0.00000 0.00000 2.07433 A61 2.10874 -0.00000 -0.00000 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-0.00000 0.00005 -0.09121 D76 3.02325 0.00000 0.00004 0.00000 0.00004 3.02329 D77 1.24773 0.00000 0.00005 0.00000 0.00005 1.24778 D78 -1.92095 0.00000 0.00004 0.00001 0.00005 -1.92090 D79 -2.68787 0.00000 0.00006 0.00001 0.00007 -2.68780 D80 0.42664 0.00000 0.00005 0.00001 0.00006 0.42670 D81 0.00535 0.00000 -0.00000 0.00000 0.00000 0.00535 D82 -3.13559 0.00000 0.00000 0.00002 0.00002 -3.13557 D83 3.14001 0.00000 -0.00000 -0.00003 -0.00003 3.13998 D84 -0.00092 -0.00000 0.00000 -0.00002 -0.00002 -0.00094 D85 3.14158 -0.00000 -0.00000 -0.00031 -0.00031 3.14127 D86 -0.00003 -0.00000 -0.00000 -0.00031 -0.00031 -0.00034 D87 -0.00070 -0.00000 -0.00000 -0.00032 -0.00032 -0.00103 D88 3.14088 -0.00000 -0.00000 -0.00032 -0.00033 3.14055 D89 -3.14148 -0.00000 -0.00000 -0.00002 -0.00002 -3.14150 D90 0.00029 -0.00000 -0.00000 -0.00004 -0.00004 0.00025 D91 0.00012 0.00000 -0.00000 -0.00002 -0.00002 0.00010 D92 -3.14129 -0.00000 -0.00000 -0.00004 -0.00004 -3.14133 D93 -3.14146 0.00000 0.00000 0.00002 0.00002 -3.14144 D94 0.00008 -0.00000 0.00000 0.00001 0.00001 0.00009 D95 0.00013 0.00000 0.00000 0.00001 0.00002 0.00014 D96 -3.14152 -0.00000 0.00000 0.00001 0.00001 -3.14151 D97 -0.00024 -0.00000 0.00000 0.00001 0.00001 -0.00023 D98 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14117 0.00000 0.00000 0.00003 0.00003 3.14120 D100 -0.00028 0.00000 0.00000 0.00002 0.00002 -0.00026 D101 0.00011 0.00000 -0.00000 0.00001 0.00001 0.00011 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D104 0.00018 0.00000 0.00000 0.00001 0.00001 0.00019 D105 0.00013 0.00000 -0.00000 -0.00001 -0.00001 0.00013 D106 3.14158 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 0.00000 -0.00000 0.00000 -0.00000 -0.00022 D109 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14149 -0.00000 0.00000 -0.00001 -0.00001 3.14148 D112 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000963 0.000006 NO RMS Displacement 0.000172 0.000004 NO Predicted change in Energy=-3.964779D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732896 5.276256 7.319047 2 9 0 -1.124180 7.878353 3.771617 3 9 0 3.834158 9.718476 3.960968 4 8 0 3.139129 5.677432 4.877640 5 1 0 3.376285 5.429727 3.957960 6 7 0 5.318664 7.406544 0.969589 7 7 0 4.495057 6.002009 2.519050 8 7 0 4.997061 7.113105 3.110162 9 7 0 2.016948 7.547553 8.471819 10 7 0 -0.448030 9.374139 15.437792 11 6 0 4.708252 6.228211 1.237152 12 6 0 5.478318 7.936424 2.169410 13 6 0 4.934055 7.260085 4.554996 14 6 0 3.530415 6.987315 5.059277 15 6 0 2.380784 8.044516 4.920484 16 6 0 1.044586 7.520251 4.566391 17 6 0 0.090871 8.347791 4.105319 18 6 0 0.283455 9.778324 4.193636 19 6 0 1.558921 10.217506 4.182480 20 6 0 2.589585 9.395870 4.384281 21 6 0 3.039536 7.615173 6.291356 22 6 0 2.290437 6.927932 7.363242 23 6 0 1.089929 5.482165 8.895540 24 6 0 1.333169 6.743686 9.357352 25 6 0 0.942605 7.293546 10.668652 26 6 0 0.246678 6.522423 11.606458 27 6 0 -0.113112 7.052098 12.832642 28 6 0 0.221158 8.374158 13.142890 29 6 0 0.916105 9.154767 12.215206 30 6 0 1.270767 8.614335 10.991127 31 6 0 -0.149194 8.927498 14.412576 32 1 0 4.413380 5.519082 0.476981 33 1 0 5.925188 8.892293 2.399155 34 1 0 0.837675 6.466671 4.694681 35 1 0 -0.579360 10.398554 4.430362 36 1 0 3.646578 8.420348 6.691221 37 1 0 0.580325 4.667326 9.387204 38 1 0 -0.020208 5.496171 11.383115 39 1 0 -0.652024 6.446633 13.551966 40 1 0 1.175006 10.179340 12.455940 41 1 0 1.809012 9.212623 10.267120 42 1 0 5.278739 8.256695 4.810882 43 1 0 5.595385 6.522594 5.016260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245765 0.000000 3 F 5.951917 5.292166 0.000000 4 O 2.845857 4.923732 4.201593 0.000000 5 H 3.744488 5.126858 4.313123 0.981536 0.000000 6 N 7.596807 7.041605 4.061667 4.797193 4.075660 7 N 5.585358 6.055197 4.040797 2.739861 1.910398 8 N 5.634137 6.204250 2.977276 2.938885 2.485848 9 N 2.562881 5.662862 5.325686 4.204136 5.167970 10 N 9.352171 11.781094 12.254517 11.749475 12.726756 11 C 6.837281 6.569912 4.512778 4.002331 3.132812 12 C 6.900974 6.794366 3.014738 4.231945 3.728403 13 C 4.671508 6.139882 2.757957 2.414674 2.476553 14 C 3.356391 4.910933 2.959355 1.379090 1.913828 15 C 3.719694 3.692191 2.415598 2.485962 2.958817 16 C 3.617513 2.337401 3.602839 2.807128 3.190188 17 C 4.739053 1.344648 3.988961 4.125429 4.396676 18 C 5.669012 2.401962 3.558822 5.043813 5.341483 19 C 5.855277 3.583221 2.339830 4.857218 5.126017 20 C 5.130106 4.058357 1.353599 3.791065 4.065825 21 C 2.869494 4.873897 3.238212 2.400698 3.214703 22 C 1.743800 5.046055 4.663226 2.908993 3.875517 23 C 1.714973 6.074420 7.058833 4.514517 5.441495 24 C 2.543191 6.206968 6.650209 4.946332 5.920662 25 C 3.989220 7.223758 7.696388 6.400965 7.377670 26 C 4.705705 8.068613 9.029855 7.372738 8.335943 27 C 6.079563 9.154623 10.069613 8.703380 9.673053 28 C 6.767532 9.480322 9.958345 9.170673 10.148273 29 C 6.299394 8.779874 8.772984 8.418644 9.386721 30 C 4.984025 7.641908 7.563943 7.034977 8.002523 31 C 8.197071 10.736913 11.212887 10.596744 11.574213 32 H 7.352403 6.861877 5.487129 4.584168 3.633286 33 H 7.406510 7.252952 2.737562 4.923448 4.573417 34 H 3.017583 2.587232 4.482352 2.439889 2.839463 35 H 6.318937 2.661237 4.490209 6.026293 6.368637 36 H 3.733853 5.619427 3.028960 3.327185 4.060491 37 H 2.444686 6.689607 8.096023 5.282420 6.154295 38 H 4.431522 8.051611 9.368686 7.234326 8.165385 39 H 6.775463 9.895856 11.082329 9.497812 10.454966 40 H 7.123142 9.273525 8.913363 9.030813 9.980988 41 H 4.918528 7.250893 6.642639 6.581282 7.521446 42 H 5.267535 6.497736 2.223953 3.351863 3.512628 43 H 4.666370 6.967048 3.798581 2.601289 2.690495 6 7 8 9 10 6 N 0.000000 7 N 2.247638 0.000000 8 N 2.184396 1.354974 0.000000 9 N 8.197845 6.630625 6.149568 0.000000 10 N 15.698888 14.237249 13.664982 7.611656 0.000000 11 C 1.353759 1.319046 2.091558 7.830976 15.431859 12 C 1.321300 2.197956 1.339581 7.200879 14.602691 13 C 3.608949 2.433218 1.453656 4.892204 12.323608 14 C 4.483206 2.890348 2.442524 3.774903 11.368312 15 C 4.964647 3.795901 3.315071 3.604348 10.971957 16 C 5.587277 4.289803 4.231835 4.024748 11.128889 17 C 6.168352 5.236009 5.156111 4.839057 11.391608 18 C 6.432196 5.899354 5.522263 5.126811 11.275171 19 C 5.688572 5.399843 4.754784 5.073151 11.463907 20 C 4.802646 4.316039 3.553918 4.522405 11.463319 21 C 5.793026 4.353289 3.768815 2.409290 9.945570 22 C 7.090700 5.402210 5.044679 1.299104 8.870259 23 C 9.187281 7.247396 7.169117 2.303200 7.766199 24 C 9.310108 7.570336 7.251755 1.377652 6.860299 25 C 10.641169 8.983540 8.579157 2.458619 5.385854 26 C 11.817347 10.044925 9.752030 3.743088 4.826388 27 C 13.052273 11.344958 10.983815 4.878464 3.505830 28 C 13.232917 11.694412 11.182805 5.072183 2.591206 29 C 12.202570 10.805749 10.184518 4.219945 3.506287 30 C 10.875452 9.433789 8.845822 2.835793 4.827462 31 C 14.591938 13.098988 12.550718 6.472172 1.157523 32 H 2.150515 2.099985 3.132928 8.589239 16.196316 33 H 2.149181 3.226978 2.128958 7.345742 14.520887 34 H 5.902451 4.280855 4.497673 4.101922 11.203608 35 H 7.464299 6.980861 6.605571 5.585910 11.055776 36 H 6.046547 4.896456 4.044338 2.566709 9.704537 37 H 10.040489 8.017359 8.055473 3.346270 7.734417 38 H 11.857260 9.960680 9.809649 4.102904 5.626905 39 H 13.960184 12.182584 11.890652 5.843229 3.488301 40 H 12.521763 11.278945 10.552415 4.848545 3.489131 41 H 10.100676 8.806558 8.111330 2.457397 5.644127 42 H 3.934447 3.309117 2.068716 4.954253 12.123357 43 H 4.151323 2.778090 2.083243 5.079039 12.379923 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481931 2.538636 0.000000 14 C 4.070894 3.611989 1.516216 0.000000 15 C 4.720488 4.144250 2.695943 1.567989 0.000000 16 C 5.116214 5.057341 3.898178 2.589653 1.478398 17 C 5.834313 5.739472 4.984149 3.819867 2.449524 18 C 6.397103 5.871685 5.300961 4.368274 2.816592 19 C 5.874327 4.961598 4.502958 3.884545 2.437620 20 C 4.942391 3.921786 3.176044 2.672436 1.468764 21 C 5.500296 4.800135 2.594270 1.467374 1.580373 22 C 6.623022 6.177016 3.871084 2.617122 2.687375 23 C 8.502926 8.397747 6.064539 4.789401 4.902348 24 C 8.808776 8.382803 6.024589 4.833290 4.740828 25 C 10.211181 9.655210 7.301341 6.185113 5.972750 26 C 11.292241 10.882432 8.499339 7.339253 7.181463 27 C 12.584901 12.072722 9.697246 8.585143 8.355037 28 C 12.902934 12.175656 9.859234 8.844168 8.507679 29 C 11.977595 11.100277 8.855087 7.920845 7.522693 30 C 10.613667 9.797231 7.528444 6.552866 6.197543 31 C 14.299396 13.510966 11.215684 10.236602 9.863075 32 H 1.080589 3.137189 4.464572 4.892113 5.500362 33 H 3.150955 1.079889 2.879947 4.054643 4.431549 34 H 5.195453 5.483861 4.174847 2.766739 2.218505 35 H 7.452998 6.918774 6.345334 5.377949 3.813681 36 H 5.973230 4.902675 2.750866 2.174929 2.208844 37 H 9.268198 9.315250 7.001972 5.728554 5.882062 38 H 11.217611 11.003680 8.618546 7.404145 7.350131 39 H 13.432606 13.013959 10.621274 9.482136 9.287283 40 H 12.407919 11.373735 9.223742 8.393307 7.924296 41 H 9.942466 8.981391 6.797548 5.919194 5.502537 42 H 4.148705 2.668291 1.085134 2.174779 2.907779 43 H 3.892984 3.180750 1.092710 2.117054 3.557960 16 17 18 19 20 16 C 0.000000 17 C 1.344240 0.000000 18 C 2.411879 1.446137 0.000000 19 C 2.772564 2.378435 1.349006 0.000000 20 C 2.436829 2.723942 2.345390 1.333446 0.000000 21 C 2.639004 3.743008 4.083581 3.662200 2.647691 22 C 3.118551 4.179491 4.711594 4.633967 3.880002 23 C 4.785121 5.670639 6.419913 6.697487 6.157719 24 C 4.862061 5.630302 6.080698 6.236800 5.774434 25 C 6.107322 6.701807 6.966666 7.141415 6.828296 26 C 7.155058 7.721614 8.096430 8.395895 8.118235 27 C 8.360044 8.825338 9.067635 9.361666 9.174564 28 C 8.658148 9.038548 9.058958 9.245349 9.130529 29 C 7.822565 8.191610 8.070605 8.128180 8.011370 30 C 6.521151 6.991248 6.966746 7.000776 6.782366 31 C 10.017625 10.326337 10.263422 10.451633 10.406103 32 H 5.663632 6.312727 7.000782 6.629770 5.798509 33 H 5.513591 6.103010 5.986181 4.899053 3.914149 34 H 1.081342 2.108003 3.394886 3.853739 3.427206 35 H 3.307617 2.181855 1.088657 2.160201 3.324111 36 H 3.477849 4.397180 4.403706 3.725837 2.718611 37 H 5.620939 6.456291 7.292708 7.671459 7.171157 38 H 7.190161 7.817313 8.373629 8.754073 8.426289 39 H 9.207154 9.664648 9.977656 10.339004 10.161322 40 H 8.326629 8.617586 8.319937 8.282450 8.232043 41 H 5.995564 6.455055 6.287651 6.172129 5.937227 42 H 4.304669 5.236419 5.258251 4.251671 2.951483 43 H 4.680542 5.870334 6.284352 5.535395 4.205941 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890047 2.424747 0.000000 24 C 3.615454 2.219636 1.365237 0.000000 25 C 4.864287 3.588323 2.539042 1.474583 0.000000 26 C 6.102825 4.727184 3.023621 2.507568 1.399438 27 C 7.283177 5.975517 4.405993 3.776836 2.419853 28 C 7.447337 6.306966 5.211369 4.269111 2.794649 29 C 6.478527 5.512635 4.953625 3.762258 2.420056 30 C 5.120031 4.128588 3.772887 2.484440 1.398629 31 C 8.822948 7.722899 6.621437 5.702782 4.228332 32 H 6.331509 7.342502 9.050902 9.478837 10.911699 33 H 5.010714 6.458505 8.787020 8.609277 9.786047 34 H 2.952392 3.073189 4.322048 4.697100 6.031837 35 H 4.930205 5.374266 6.848009 6.425811 7.132581 36 H 1.084756 2.125567 4.475309 3.907852 4.939748 37 H 4.931714 3.482993 1.079534 2.208831 2.944552 38 H 6.306998 4.852670 2.724084 2.737086 2.160561 39 H 8.228582 6.869500 5.064277 4.650163 3.402000 40 H 6.932065 6.144218 5.894671 4.629253 3.402384 41 H 4.457885 3.726137 4.039137 2.673902 2.143535 42 H 2.759961 4.148506 6.475228 6.207021 7.351407 43 H 3.058097 4.073733 6.035763 6.087729 7.361539 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783512 2.421101 1.397461 0.000000 30 C 2.409043 2.783322 2.406127 1.384276 0.000000 31 C 3.716907 2.452471 1.433683 2.452539 3.717616 32 H 11.926163 13.247703 13.643733 12.776348 11.401925 33 H 11.074123 12.194468 12.175068 11.023369 9.775627 34 H 6.937221 8.214203 8.682789 7.986883 6.666728 35 H 8.197749 9.056184 8.980376 8.024165 7.046279 36 H 6.270645 7.329695 7.304770 6.205584 4.916432 37 H 2.911664 4.247238 5.289119 5.314834 4.316035 38 H 1.083652 2.128537 3.381993 3.867089 3.397531 39 H 2.144391 1.083716 2.155259 3.402931 3.867034 40 H 3.867358 3.403056 2.154160 1.083851 2.145714 41 H 3.387018 3.865789 3.390333 2.143751 1.082517 42 H 8.631871 9.740213 9.747578 8.640783 7.374767 43 H 8.487601 9.693459 9.917294 8.980469 7.666599 31 32 33 34 35 31 C 0.000000 32 H 15.054408 0.000000 33 H 13.461859 4.166397 0.000000 34 H 10.073086 5.610043 6.085710 0.000000 35 H 10.099191 8.022838 6.978808 4.187787 0.000000 36 H 8.618840 6.900877 4.882277 3.961433 5.184914 37 H 6.628395 9.737037 9.759649 5.032260 7.665646 38 H 4.579112 11.772893 11.295704 6.812708 8.525655 39 H 2.673607 14.052541 13.176728 8.981709 9.941157 40 H 2.673768 13.255208 11.196413 8.610159 8.218015 41 H 4.593546 10.782941 8.885404 6.287752 6.417048 42 H 11.050111 5.198660 2.576491 4.789649 6.248974 43 H 11.272732 4.796793 3.545911 4.768893 7.313946 36 37 38 39 40 36 H 0.000000 37 H 5.545755 0.000000 38 H 6.634004 2.243052 0.000000 39 H 8.333268 4.693597 2.450812 0.000000 40 H 6.514193 6.336646 4.950915 4.297954 0.000000 41 H 4.097732 4.789952 4.289931 4.949506 2.475366 42 H 2.495277 7.476724 8.882207 10.717128 8.887300 43 H 3.194497 6.906374 8.551332 10.578004 9.394700 41 42 43 41 H 0.000000 42 H 6.536309 0.000000 43 H 7.010307 1.774698 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): 0.3202103 0.0637642 0.0616381 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 2859.4080356794 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000240 -0.000180 0.000119 Rot= 1.000000 0.000004 -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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 3.54D-15 for 3323 3216. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2052 692. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 A.U. after 5 cycles NFock= 5 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 -0.000001558 -0.000001245 -0.000000146 2 9 0.000001004 0.000002036 -0.000000224 3 9 0.000002188 -0.000000142 0.000000178 4 8 0.000000583 0.000000342 -0.000003046 5 1 -0.000000603 -0.000000836 0.000000950 6 7 0.000001707 0.000001293 -0.000000727 7 7 -0.000000040 0.000000670 0.000000299 8 7 0.000000910 -0.000000196 0.000000884 9 7 -0.000000087 -0.000000141 0.000000269 10 7 -0.000001108 0.000000590 0.000002164 11 6 -0.000000020 -0.000001340 0.000001822 12 6 0.000000157 -0.000001123 0.000000034 13 6 -0.000000118 0.000000301 -0.000000683 14 6 -0.000002958 -0.000002061 0.000001691 15 6 0.000003192 0.000002092 -0.000001423 16 6 -0.000000582 0.000002068 0.000000009 17 6 0.000000177 -0.000000821 -0.000000208 18 6 0.000002106 0.000002405 -0.000000016 19 6 0.000001746 0.000002373 0.000000139 20 6 -0.000000952 -0.000001929 0.000001582 21 6 0.000001918 0.000000384 0.000000238 22 6 -0.000000785 0.000000141 0.000000111 23 6 -0.000000137 0.000000537 -0.000001666 24 6 -0.000001379 0.000000079 0.000000095 25 6 -0.000000519 0.000000163 -0.000000288 26 6 -0.000000787 -0.000000120 -0.000001730 27 6 -0.000001561 0.000000513 0.000001094 28 6 -0.000000659 -0.000000585 -0.000000031 29 6 -0.000000183 0.000000509 0.000000738 30 6 -0.000000438 -0.000001907 -0.000000369 31 6 -0.000000360 -0.000002128 -0.000002705 32 1 0.000000119 0.000000351 -0.000000065 33 1 0.000001152 -0.000000678 0.000001498 34 1 0.000000068 0.000000743 -0.000000763 35 1 0.000001488 0.000001153 0.000000230 36 1 0.000000036 -0.000000507 0.000000946 37 1 -0.000001518 0.000000288 -0.000000817 38 1 -0.000001527 0.000000148 -0.000000650 39 1 -0.000001365 0.000000055 -0.000000797 40 1 0.000000008 -0.000001049 0.000000315 41 1 0.000000165 -0.000000471 0.000000018 42 1 0.000000520 -0.000000683 0.000000727 43 1 -0.000000002 -0.000001271 0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003192 RMS 0.000001141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002553 RMS 0.000000483 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 25 26 DE= -4.76D-10 DEPred=-3.96D-10 R= 1.20D+00 Trust test= 1.20D+00 RLast= 6.73D-04 DXMaxT set to 3.00D-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 1 0 1 0 Eigenvalues --- 0.00052 0.00198 0.00282 0.00604 0.01062 Eigenvalues --- 0.01296 0.01464 0.01529 0.01688 0.01805 Eigenvalues --- 0.01855 0.01890 0.01942 0.02087 0.02097 Eigenvalues --- 0.02119 0.02170 0.02176 0.02206 0.02210 Eigenvalues --- 0.02228 0.02235 0.02240 0.02308 0.02382 Eigenvalues --- 0.02421 0.02459 0.02531 0.02566 0.02604 Eigenvalues --- 0.02847 0.03593 0.04251 0.04579 0.05424 Eigenvalues --- 0.05651 0.05674 0.05843 0.06491 0.07140 Eigenvalues --- 0.08573 0.08603 0.09189 0.10089 0.12449 Eigenvalues --- 0.13067 0.14923 0.15861 0.15946 0.15973 Eigenvalues --- 0.16000 0.16002 0.16011 0.16020 0.16147 Eigenvalues --- 0.16718 0.17778 0.18988 0.20433 0.21138 Eigenvalues --- 0.22041 0.22798 0.22850 0.22955 0.23799 Eigenvalues --- 0.23978 0.24118 0.24377 0.24636 0.25000 Eigenvalues --- 0.25083 0.25712 0.25931 0.26254 0.28582 Eigenvalues --- 0.29346 0.29979 0.30999 0.31895 0.32479 Eigenvalues --- 0.33252 0.33822 0.34439 0.35004 0.35080 Eigenvalues --- 0.35255 0.35325 0.35379 0.35411 0.35475 Eigenvalues --- 0.35508 0.35601 0.35758 0.35815 0.35975 Eigenvalues --- 0.36052 0.36544 0.36609 0.40392 0.42220 Eigenvalues --- 0.42755 0.43669 0.44615 0.46026 0.46587 Eigenvalues --- 0.46921 0.47883 0.48316 0.49433 0.50066 Eigenvalues --- 0.50223 0.51366 0.51784 0.52713 0.53853 Eigenvalues --- 0.55694 0.56374 0.58426 0.60373 0.62206 Eigenvalues --- 0.64975 0.68214 1.33980 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.31856682D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78399 0.21601 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005123 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.24083 -0.00000 -0.00000 -0.00000 -0.00000 3.24083 R3 2.54102 -0.00000 0.00000 -0.00000 -0.00000 2.54102 R4 2.55793 0.00000 -0.00000 0.00000 0.00000 2.55793 R5 1.85483 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60610 0.00000 0.00000 -0.00000 -0.00000 2.60610 R7 2.55823 0.00000 0.00000 0.00000 0.00000 2.55823 R8 2.49689 0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49264 -0.00000 -0.00000 -0.00000 -0.00000 2.49264 R11 2.53144 -0.00000 -0.00000 0.00000 0.00000 2.53144 R12 2.74701 -0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60338 -0.00000 -0.00000 0.00000 0.00000 2.60339 R15 2.18740 0.00000 -0.00000 0.00000 0.00000 2.18740 R16 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 -0.00000 -0.00000 0.00000 0.00000 2.86523 R19 2.05061 0.00000 0.00000 -0.00000 0.00000 2.05061 R20 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96307 -0.00000 -0.00000 -0.00000 -0.00000 2.96307 R22 2.77293 0.00000 -0.00000 0.00000 -0.00000 2.77293 R23 2.79377 0.00000 -0.00000 0.00000 0.00000 2.79377 R24 2.77556 -0.00000 0.00000 -0.00000 -0.00000 2.77556 R25 2.98647 0.00000 0.00000 -0.00000 0.00000 2.98648 R26 2.54025 -0.00000 0.00000 -0.00000 -0.00000 2.54024 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73280 0.00000 -0.00000 0.00001 0.00000 2.73281 R29 2.54925 0.00000 0.00000 -0.00000 -0.00000 2.54925 R30 2.05726 -0.00000 0.00000 -0.00000 -0.00000 2.05726 R31 2.51985 0.00000 0.00000 -0.00000 0.00000 2.51985 R32 2.79168 0.00000 -0.00000 0.00000 0.00000 2.79168 R33 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 0.00000 0.00000 2.64455 R38 2.64303 -0.00000 -0.00000 0.00000 -0.00000 2.64303 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R41 2.64280 -0.00000 -0.00000 0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 0.00000 -0.00000 0.00000 0.00000 2.64082 R44 2.70927 -0.00000 0.00000 -0.00000 -0.00000 2.70927 R45 2.61590 0.00000 0.00000 -0.00000 0.00000 2.61590 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 -0.00000 0.00000 2.04566 A1 1.55365 -0.00000 -0.00000 -0.00000 -0.00000 1.55365 A2 1.86979 0.00000 0.00000 0.00000 0.00001 1.86979 A3 1.79679 -0.00000 -0.00000 -0.00000 -0.00000 1.79679 A4 1.79616 0.00000 0.00000 0.00000 0.00000 1.79616 A5 1.90786 0.00000 0.00000 -0.00000 -0.00000 1.90786 A6 2.09493 -0.00000 -0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A9 1.99788 0.00000 -0.00000 0.00000 0.00000 1.99789 A10 2.15941 -0.00000 -0.00000 0.00000 0.00000 2.15941 A11 2.12589 -0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21200 0.00000 -0.00000 0.00000 0.00000 2.21201 A14 2.14514 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93105 -0.00000 -0.00000 0.00000 -0.00000 1.93105 A16 1.88965 0.00000 0.00000 0.00000 0.00000 1.88965 A17 1.90191 0.00000 -0.00000 0.00000 -0.00000 1.90191 A18 1.96152 0.00000 -0.00000 -0.00000 -0.00000 1.96152 A19 1.87388 0.00000 0.00000 -0.00000 -0.00000 1.87388 A20 1.90506 -0.00000 0.00000 0.00000 0.00000 1.90506 A21 1.97114 0.00000 -0.00000 0.00000 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0.00000 2.12019 A59 2.08866 -0.00000 -0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 -0.00000 -0.00000 0.00000 -0.00000 2.07433 A61 2.10873 0.00000 0.00000 -0.00000 0.00000 2.10873 A62 2.10156 -0.00000 0.00000 0.00000 0.00000 2.10157 A63 2.07289 -0.00000 -0.00000 -0.00000 -0.00000 2.07289 A64 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A65 2.09876 0.00000 -0.00000 0.00000 0.00000 2.09876 A66 2.09412 -0.00000 -0.00000 0.00000 0.00000 2.09412 A67 2.09399 0.00000 -0.00000 0.00000 0.00000 2.09399 A68 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09528 0.00000 -0.00000 0.00000 0.00000 2.09528 A70 2.09018 -0.00000 0.00000 -0.00000 -0.00000 2.09018 A71 2.09368 0.00000 -0.00000 0.00000 0.00000 2.09369 A72 2.09932 0.00000 -0.00000 0.00000 0.00000 2.09932 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07645 -0.00000 0.00000 -0.00000 -0.00000 2.07645 A75 2.09791 -0.00000 -0.00000 0.00000 -0.00000 2.09791 A76 3.14155 0.00000 -0.00000 0.00001 0.00001 3.14156 A77 3.14184 0.00000 -0.00000 0.00000 0.00000 3.14184 D1 0.00921 -0.00000 -0.00000 0.00000 0.00000 0.00921 D2 3.12519 -0.00000 0.00000 -0.00000 -0.00000 3.12519 D3 -0.00784 0.00000 0.00000 -0.00000 -0.00000 -0.00784 D4 3.14003 0.00000 -0.00001 -0.00000 -0.00001 3.14002 D5 -0.81329 0.00000 -0.00000 0.00002 0.00002 -0.81327 D6 1.73351 -0.00000 -0.00001 0.00002 0.00001 1.73352 D7 2.95449 0.00000 -0.00000 0.00002 0.00002 2.95451 D8 -0.00820 0.00000 0.00000 -0.00000 0.00000 -0.00820 D9 3.13399 -0.00000 -0.00000 -0.00000 -0.00000 3.13399 D10 0.00769 0.00000 -0.00000 0.00000 0.00000 0.00769 D11 -3.13187 -0.00000 0.00000 -0.00001 -0.00000 -3.13187 D12 -0.00010 0.00000 -0.00000 0.00000 0.00000 -0.00009 D13 3.12650 0.00000 0.00000 -0.00000 -0.00000 3.12650 D14 0.00525 -0.00000 0.00000 -0.00000 -0.00000 0.00525 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D17 3.13459 -0.00000 -0.00000 0.00000 0.00000 3.13459 D18 -3.12954 -0.00000 -0.00000 0.00000 0.00000 -3.12954 D19 0.01011 0.00000 -0.00001 0.00001 0.00001 0.01012 D20 -0.87097 -0.00000 -0.00000 -0.00000 -0.00000 -0.87098 D21 -3.02765 0.00000 -0.00000 -0.00000 -0.00000 -3.02765 D22 1.18544 -0.00000 -0.00000 -0.00000 -0.00000 1.18543 D23 2.25197 -0.00000 0.00000 -0.00001 -0.00001 2.25196 D24 0.09529 0.00000 0.00000 -0.00001 -0.00001 0.09528 D25 -1.97481 -0.00000 0.00000 -0.00001 -0.00001 -1.97482 D26 -0.00786 -0.00000 0.00000 -0.00000 -0.00000 -0.00786 D27 -3.12540 -0.00000 -0.00000 0.00000 0.00000 -3.12539 D28 0.00161 0.00000 -0.00000 0.00000 0.00000 0.00161 D29 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D30 1.15001 -0.00000 0.00000 -0.00002 -0.00001 1.15000 D31 -1.34986 -0.00000 0.00001 -0.00002 -0.00001 -1.34987 D32 -2.65842 0.00000 0.00000 -0.00001 -0.00001 -2.65843 D33 -3.01852 -0.00000 0.00000 -0.00002 -0.00001 -3.01854 D34 0.76479 -0.00000 0.00001 -0.00002 -0.00001 0.76477 D35 -0.54378 0.00000 0.00000 -0.00001 -0.00001 -0.54378 D36 -0.92347 -0.00000 0.00000 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0.00002 0.00002 3.04228 D55 -2.52083 0.00000 -0.00001 0.00002 0.00002 -2.52082 D56 0.49076 0.00000 -0.00000 0.00002 0.00001 0.49078 D57 1.19133 0.00000 -0.00000 0.00003 0.00003 1.19135 D58 -2.08026 0.00000 0.00000 0.00002 0.00002 -2.08024 D59 -0.21489 0.00000 0.00000 0.00001 0.00001 -0.21488 D60 -2.56673 0.00000 0.00000 0.00001 0.00001 -2.56672 D61 2.31337 -0.00000 -0.00000 0.00000 -0.00000 2.31337 D62 -0.03847 0.00000 -0.00000 0.00000 -0.00000 -0.03847 D63 3.13313 0.00000 0.00000 0.00000 0.00000 3.13313 D64 -0.20401 0.00000 0.00000 0.00000 0.00000 -0.20401 D65 -0.02305 0.00000 0.00000 0.00000 0.00000 -0.02305 D66 2.92299 0.00000 0.00000 0.00001 0.00001 2.92300 D67 -2.84901 -0.00000 -0.00000 0.00000 0.00000 -2.84901 D68 0.46868 0.00000 0.00000 0.00000 0.00000 0.46869 D69 0.48420 -0.00000 0.00000 -0.00000 -0.00000 0.48420 D70 -2.48129 0.00000 0.00000 -0.00000 -0.00000 -2.48129 D71 -0.25702 -0.00000 -0.00000 0.00001 0.00001 -0.25702 D72 2.69608 -0.00000 -0.00000 0.00001 0.00000 2.69609 D73 2.76702 -0.00000 0.00001 -0.00002 -0.00002 2.76701 D74 -0.24007 -0.00000 0.00000 -0.00001 -0.00001 -0.24008 D75 -0.09121 0.00000 -0.00001 0.00002 0.00001 -0.09120 D76 3.02329 0.00000 -0.00001 0.00001 0.00000 3.02329 D77 1.24778 0.00000 -0.00001 0.00002 0.00001 1.24779 D78 -1.92090 0.00000 -0.00001 0.00001 0.00000 -1.92090 D79 -2.68780 -0.00000 -0.00001 0.00002 0.00001 -2.68779 D80 0.42670 -0.00000 -0.00001 0.00001 0.00000 0.42671 D81 0.00535 -0.00000 -0.00000 -0.00000 -0.00000 0.00535 D82 -3.13557 -0.00000 -0.00000 0.00000 -0.00000 -3.13558 D83 3.13998 -0.00000 0.00001 0.00000 0.00001 3.13999 D84 -0.00094 0.00000 0.00000 0.00000 0.00001 -0.00093 D85 3.14127 0.00000 0.00007 0.00001 0.00008 3.14135 D86 -0.00034 0.00000 0.00007 0.00001 0.00008 -0.00026 D87 -0.00103 -0.00000 0.00007 0.00001 0.00008 -0.00095 D88 3.14055 -0.00000 0.00007 0.00001 0.00008 3.14064 D89 -3.14150 -0.00000 0.00000 0.00000 0.00000 -3.14150 D90 0.00025 0.00000 0.00001 0.00000 0.00001 0.00026 D91 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00011 D92 -3.14133 0.00000 0.00001 0.00000 0.00001 -3.14132 D93 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D94 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D95 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D96 -3.14151 0.00000 -0.00000 0.00000 -0.00000 -3.14152 D97 -0.00023 0.00000 -0.00000 0.00000 -0.00000 -0.00023 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14120 0.00000 -0.00001 -0.00000 -0.00001 3.14120 D100 -0.00026 -0.00000 -0.00000 -0.00000 -0.00001 -0.00027 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D104 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 -0.00000 0.00000 -0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14158 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000281 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-1.088150D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732885 5.276254 7.319037 2 9 0 -1.124184 7.878422 3.771663 3 9 0 3.834178 9.718463 3.960944 4 8 0 3.139117 5.677429 4.877626 5 1 0 3.376282 5.429717 3.957950 6 7 0 5.318660 7.406519 0.969583 7 7 0 4.495061 6.001989 2.519053 8 7 0 4.997062 7.113089 3.110159 9 7 0 2.016952 7.547547 8.471816 10 7 0 -0.448052 9.374146 15.437776 11 6 0 4.708253 6.228183 1.237154 12 6 0 5.478312 7.936406 2.169401 13 6 0 4.934055 7.260074 4.554991 14 6 0 3.530413 6.987307 5.059272 15 6 0 2.380798 8.044522 4.920484 16 6 0 1.044588 7.520279 4.566401 17 6 0 0.090878 8.347837 4.105354 18 6 0 0.283483 9.778369 4.193684 19 6 0 1.558955 10.217531 4.182516 20 6 0 2.589610 9.395875 4.384288 21 6 0 3.039546 7.615166 6.291355 22 6 0 2.290436 6.927927 7.363236 23 6 0 1.089919 5.482163 8.895529 24 6 0 1.333166 6.743681 9.357345 25 6 0 0.942602 7.293540 10.668646 26 6 0 0.246749 6.522390 11.606485 27 6 0 -0.113047 7.052067 12.832667 28 6 0 0.221143 8.374156 13.142879 29 6 0 0.916018 9.154791 12.215163 30 6 0 1.270686 8.614357 10.991087 31 6 0 -0.149216 8.927496 14.412561 32 1 0 4.413382 5.519049 0.476988 33 1 0 5.925178 8.892277 2.399143 34 1 0 0.837668 6.466699 4.694677 35 1 0 -0.579321 10.398605 4.430430 36 1 0 3.646595 8.420330 6.691227 37 1 0 0.580302 4.667330 9.387188 38 1 0 -0.020068 5.496114 11.383173 39 1 0 -0.651900 6.446581 13.552017 40 1 0 1.174857 10.179386 12.455869 41 1 0 1.808875 9.212664 10.267055 42 1 0 5.278739 8.256685 4.810875 43 1 0 5.595383 6.522584 5.016257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245759 0.000000 3 F 5.951928 5.292158 0.000000 4 O 2.845859 4.923745 4.201592 0.000000 5 H 3.744490 5.126896 4.313122 0.981536 0.000000 6 N 7.596800 7.041632 4.061651 4.797182 4.075649 7 N 5.585351 6.055242 4.040791 2.739852 1.910389 8 N 5.634135 6.204271 2.977265 2.938881 2.485844 9 N 2.562882 5.662831 5.325707 4.204140 5.167975 10 N 9.352172 11.781024 12.254538 11.749479 12.726761 11 C 6.837272 6.569958 4.512770 4.002319 3.132799 12 C 6.900970 6.794377 3.014718 4.231937 3.728395 13 C 4.671508 6.139888 2.757951 2.414677 2.476555 14 C 3.356389 4.910937 2.959360 1.379089 1.913831 15 C 3.719699 3.692191 2.415597 2.485964 2.958829 16 C 3.617514 2.337402 3.602833 2.807135 3.190213 17 C 4.739047 1.344647 3.988956 4.125439 4.396707 18 C 5.669007 2.401963 3.558819 5.043821 5.341512 19 C 5.855275 3.583221 2.339830 4.857223 5.126039 20 C 5.130108 4.058354 1.353600 3.791066 4.065837 21 C 2.869495 4.873890 3.238227 2.400701 3.214709 22 C 1.743801 5.046035 4.663241 2.908997 3.875521 23 C 1.714973 6.074398 7.058847 4.514519 5.441497 24 C 2.543191 6.206935 6.650228 4.946336 5.920666 25 C 3.989220 7.223715 7.696410 6.400969 7.377674 26 C 4.705705 8.068625 9.029885 7.372739 8.335945 27 C 6.079564 9.154619 10.069643 8.703383 9.673057 28 C 6.767532 9.480260 9.958369 9.170676 10.148277 29 C 6.299395 8.779762 8.772999 8.418650 9.386727 30 C 4.984026 7.641798 7.563957 7.034983 8.002529 31 C 8.197071 10.736845 11.212911 10.596748 11.574217 32 H 7.352390 6.861936 5.487121 4.584152 3.633271 33 H 7.406504 7.252946 2.737533 4.923440 4.573409 34 H 3.017588 2.587234 4.482344 2.439895 2.839483 35 H 6.318926 2.661235 4.490210 6.026298 6.368664 36 H 3.733852 5.619418 3.028990 3.327189 4.060497 37 H 2.444685 6.689582 8.096035 5.282422 6.154296 38 H 4.431522 8.051680 9.368721 7.234326 8.165387 39 H 6.775463 9.895885 11.082364 9.497813 10.454969 40 H 7.123142 9.273374 8.913372 9.030820 9.980995 41 H 4.918528 7.250734 6.642644 6.581290 7.521453 42 H 5.267535 6.497728 2.223945 3.351865 3.512630 43 H 4.666372 6.967058 3.798575 2.601298 2.690498 6 7 8 9 10 6 N 0.000000 7 N 2.247638 0.000000 8 N 2.184397 1.354974 0.000000 9 N 8.197845 6.630623 6.149567 0.000000 10 N 15.698889 14.237247 13.664984 7.611656 0.000000 11 C 1.353760 1.319046 2.091558 7.830974 15.431857 12 C 1.321300 2.197956 1.339581 7.200879 14.602693 13 C 3.608949 2.433215 1.453656 4.892203 12.323611 14 C 4.483204 2.890347 2.442524 3.774903 11.368313 15 C 4.964645 3.795908 3.315069 3.604349 10.971952 16 C 5.587283 4.289826 4.231844 4.024737 11.128863 17 C 6.168375 5.236047 5.156129 4.839030 11.391555 18 C 6.432223 5.899392 5.522279 5.126782 11.275112 19 C 5.688594 5.399873 4.754797 5.073133 11.463867 20 C 4.802651 4.316053 3.553920 4.522405 11.463309 21 C 5.793026 4.353288 3.768814 2.409291 9.945570 22 C 7.090697 5.402207 5.044678 1.299104 8.870259 23 C 9.187274 7.247389 7.169114 2.303200 7.766201 24 C 9.310106 7.570332 7.251754 1.377652 6.860300 25 C 10.641168 8.983537 8.579157 2.458619 5.385855 26 C 11.817345 10.044918 9.752023 3.743089 4.826391 27 C 13.052273 11.344952 10.983811 4.878465 3.505834 28 C 13.232918 11.694410 11.182807 5.072183 2.591207 29 C 12.202572 10.805751 10.184526 4.219945 3.506285 30 C 10.875454 9.433791 8.845830 2.835793 4.827461 31 C 14.591940 13.098986 12.550720 6.472171 1.157525 32 H 2.150516 2.099984 3.132927 8.589235 16.196311 33 H 2.149182 3.226977 2.128956 7.345739 14.520888 34 H 5.902446 4.280867 4.497675 4.101917 11.203593 35 H 7.464329 6.980899 6.605587 5.585872 11.055696 36 H 6.046554 4.896458 4.044340 2.566707 9.704536 37 H 10.040482 8.017352 8.055471 3.346269 7.734419 38 H 11.857256 9.960669 9.809637 4.102905 5.626909 39 H 13.960183 12.182576 11.890644 5.843230 3.488306 40 H 12.521768 11.278950 10.552428 4.848545 3.489127 41 H 10.100680 8.806563 8.111345 2.457396 5.644125 42 H 3.934450 3.309116 2.068717 4.954253 12.123361 43 H 4.151324 2.778085 2.083242 5.079036 12.379926 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481929 2.538637 0.000000 14 C 4.070892 3.611987 1.516217 0.000000 15 C 4.720493 4.144241 2.695936 1.567987 0.000000 16 C 5.116233 5.057339 3.898179 2.589654 1.478399 17 C 5.834352 5.739480 4.984152 3.819870 2.449524 18 C 6.397146 5.871694 5.300959 4.368275 2.816592 19 C 5.874362 4.961604 4.502954 3.884546 2.437620 20 C 4.942405 3.921782 3.176037 2.672437 1.468762 21 C 5.500295 4.800133 2.594266 1.467374 1.580375 22 C 6.623018 6.177014 3.871083 2.617121 2.687376 23 C 8.502917 8.397743 6.064538 4.789398 4.902350 24 C 8.808772 8.382802 6.024589 4.833289 4.740829 25 C 10.211178 9.655211 7.301342 6.185113 5.972751 26 C 11.292236 10.882428 8.499328 7.339250 7.181480 27 C 12.584897 12.072721 9.697238 8.585142 8.355051 28 C 12.902931 12.175658 9.859236 8.844169 8.507676 29 C 11.977594 11.100284 8.855101 7.920848 7.522674 30 C 10.613666 9.797238 7.528459 6.552869 6.197522 31 C 14.299394 13.510970 11.215687 10.236603 9.863070 32 H 1.080589 3.137189 4.464569 4.892110 5.500370 33 H 3.150956 1.079889 2.879946 4.054639 4.431532 34 H 5.195458 5.483852 4.174847 2.766738 2.218505 35 H 7.453044 6.918785 6.345330 5.377947 3.813681 36 H 5.973235 4.902680 2.750864 2.174933 2.208847 37 H 9.268188 9.315246 7.001973 5.728552 5.882063 38 H 11.217605 11.003672 8.618525 7.404141 7.350163 39 H 13.432602 13.013954 10.621259 9.482133 9.287305 40 H 12.407920 11.373747 9.223765 8.393312 7.924265 41 H 9.942466 8.981403 6.797576 5.919199 5.502497 42 H 4.148705 2.668294 1.085134 2.174779 2.907764 43 H 3.892980 3.180753 1.092709 2.117054 3.557953 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411881 1.446139 0.000000 19 C 2.772565 2.378437 1.349006 0.000000 20 C 2.436826 2.723940 2.345389 1.333446 0.000000 21 C 2.639001 3.743000 4.083571 3.662193 2.647692 22 C 3.118542 4.179473 4.711575 4.633955 3.880001 23 C 4.785114 5.670621 6.419896 6.697477 6.157719 24 C 4.862050 5.630275 6.080671 6.236784 5.774434 25 C 6.107307 6.701774 6.966631 7.141393 6.828294 26 C 7.155076 7.721626 8.096441 8.395908 8.118254 27 C 8.360054 8.825338 9.067634 9.361670 9.174579 28 C 8.658126 9.038501 9.058906 9.245317 9.130524 29 C 7.822514 8.191521 8.070507 8.128112 8.011344 30 C 6.521098 6.991158 6.966648 7.000708 6.782339 31 C 10.017600 10.326285 10.263366 10.451597 10.406095 32 H 5.663655 6.312775 7.000835 6.629813 5.798527 33 H 5.513578 6.103002 5.986172 4.899042 3.914132 34 H 1.081342 2.108003 3.394889 3.853739 3.427202 35 H 3.307617 2.181854 1.088657 2.160203 3.324112 36 H 3.477847 4.397172 4.403693 3.725830 2.718617 37 H 5.620932 6.456271 7.292689 7.671448 7.171156 38 H 7.190210 7.817370 8.373685 8.754117 8.426325 39 H 9.207181 9.664674 9.977682 10.339028 10.161347 40 H 8.326556 8.617464 8.319800 8.282353 8.232002 41 H 5.995478 6.454920 6.287501 6.172020 5.937176 42 H 4.304660 5.236408 5.258234 4.251652 2.951465 43 H 4.680546 5.870339 6.284349 5.535388 4.205932 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890047 2.424746 0.000000 24 C 3.615455 2.219636 1.365237 0.000000 25 C 4.864288 3.588323 2.539042 1.474583 0.000000 26 C 6.102826 4.727185 3.023622 2.507569 1.399438 27 C 7.283178 5.975518 4.405994 3.776837 2.419853 28 C 7.447338 6.306966 5.211370 4.269111 2.794649 29 C 6.478528 5.512635 4.953626 3.762258 2.420057 30 C 5.120032 4.128588 3.772887 2.484440 1.398629 31 C 8.822948 7.722899 6.621437 5.702781 4.228331 32 H 6.331508 7.342496 9.050889 9.478829 10.911692 33 H 5.010708 6.458501 8.787015 8.609275 9.786046 34 H 2.952392 3.073186 4.322048 4.697096 6.031830 35 H 4.930190 5.374241 6.847983 6.425774 7.132532 36 H 1.084756 2.125566 4.475306 3.907850 4.939747 37 H 4.931714 3.482993 1.079533 2.208830 2.944550 38 H 6.306999 4.852671 2.724085 2.737087 2.160561 39 H 8.228583 6.869501 5.064278 4.650164 3.402000 40 H 6.932066 6.144218 5.894671 4.629253 3.402384 41 H 4.457886 3.726136 4.039136 2.673901 2.143535 42 H 2.759955 4.148506 6.475228 6.207022 7.351409 43 H 3.058090 4.073732 6.035762 6.087727 7.361538 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783513 2.421101 1.397461 0.000000 30 C 2.409043 2.783322 2.406126 1.384276 0.000000 31 C 3.716906 2.452470 1.433683 2.452539 3.717616 32 H 11.926157 13.247698 13.643727 12.776342 11.401918 33 H 11.074116 12.194464 12.175069 11.023377 9.775634 34 H 6.937245 8.214219 8.682776 7.986844 6.666687 35 H 8.197756 9.056176 8.980306 8.024038 7.046154 36 H 6.270637 7.329689 7.304770 6.205591 4.916441 37 H 2.911663 4.247237 5.289117 5.314833 4.316033 38 H 1.083652 2.128537 3.381992 3.867090 3.397531 39 H 2.144391 1.083716 2.155259 3.402932 3.867034 40 H 3.867358 3.403057 2.154161 1.083851 2.145714 41 H 3.387017 3.865790 3.390332 2.143751 1.082517 42 H 8.631860 9.740206 9.747583 8.640799 7.374784 43 H 8.487578 9.693440 9.917296 8.980491 7.666623 31 32 33 34 35 31 C 0.000000 32 H 15.054402 0.000000 33 H 13.461861 4.166398 0.000000 34 H 10.073070 5.610051 6.085693 0.000000 35 H 10.099114 8.022895 6.978801 4.187788 0.000000 36 H 8.618840 6.900881 4.882279 3.961434 5.184896 37 H 6.628392 9.737022 9.759644 5.032259 7.665618 38 H 4.579111 11.772888 11.295692 6.812762 8.525715 39 H 2.673606 14.052536 13.176721 8.981742 9.941182 40 H 2.673769 13.255202 11.196425 8.610101 8.217839 41 H 4.593546 10.782933 8.885416 6.287683 6.416862 42 H 11.050116 5.198660 2.576492 4.789641 6.248954 43 H 11.272735 4.796788 3.545913 4.768899 7.313939 36 37 38 39 40 36 H 0.000000 37 H 5.545753 0.000000 38 H 6.633990 2.243052 0.000000 39 H 8.333258 4.693597 2.450812 0.000000 40 H 6.514206 6.336644 4.950915 4.297954 0.000000 41 H 4.097750 4.789950 4.289930 4.949506 2.475367 42 H 2.495275 7.476726 8.882185 10.717113 8.887327 43 H 3.194485 6.906377 8.551290 10.577973 9.394737 41 42 43 41 H 0.000000 42 H 6.536341 0.000000 43 H 7.010353 1.774698 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): 0.3202106 0.0637644 0.0616381 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 2859.4086335710 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000069 0.000048 -0.000031 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2670. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 2220 2134. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2670. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2139 418. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000001412 -0.000000746 -0.000000429 2 9 0.000000668 0.000001826 -0.000000347 3 9 0.000001721 0.000000155 0.000000441 4 8 -0.000000041 0.000000368 -0.000001415 5 1 -0.000000319 -0.000000198 0.000000403 6 7 0.000001365 0.000000719 -0.000000427 7 7 0.000000182 0.000000291 -0.000000044 8 7 0.000000660 -0.000000100 0.000000434 9 7 -0.000000678 -0.000000278 -0.000000107 10 7 -0.000000288 -0.000001336 -0.000001651 11 6 -0.000000119 -0.000000938 0.000001353 12 6 0.000000653 -0.000001049 0.000000864 13 6 -0.000000270 -0.000000343 -0.000000045 14 6 -0.000001542 -0.000000915 0.000000431 15 6 0.000001724 0.000000814 -0.000000721 16 6 -0.000000196 0.000001625 -0.000000037 17 6 0.000000719 0.000000550 -0.000000310 18 6 0.000001757 0.000001443 0.000000234 19 6 0.000001530 0.000001524 0.000000077 20 6 0.000000067 -0.000000439 0.000000917 21 6 0.000001081 -0.000000354 0.000000681 22 6 -0.000000420 0.000000021 0.000000270 23 6 -0.000000387 0.000000583 -0.000001306 24 6 -0.000000860 0.000000064 0.000000085 25 6 -0.000000593 0.000000154 -0.000000292 26 6 -0.000000789 0.000000053 -0.000001307 27 6 -0.000001239 0.000000609 0.000000326 28 6 -0.000000981 -0.000000844 0.000000033 29 6 -0.000000327 -0.000000092 0.000000644 30 6 -0.000000438 -0.000001620 -0.000000331 31 6 -0.000000899 0.000000270 0.000001300 32 1 0.000000238 0.000000393 -0.000000220 33 1 0.000001126 -0.000000608 0.000001063 34 1 -0.000000035 0.000000721 -0.000000589 35 1 0.000001595 0.000001528 0.000000206 36 1 0.000000368 -0.000000450 0.000000640 37 1 -0.000001575 0.000000116 -0.000000836 38 1 -0.000001619 -0.000000044 -0.000000750 39 1 -0.000001490 -0.000000043 -0.000000713 40 1 0.000000102 -0.000000853 0.000000369 41 1 0.000000228 -0.000000436 0.000000073 42 1 0.000000566 -0.000000838 0.000000720 43 1 0.000000170 -0.000001307 0.000000313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001826 RMS 0.000000829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001780 RMS 0.000000264 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 26 27 DE= -1.00D-10 DEPred=-1.09D-10 R= 9.19D-01 Trust test= 9.19D-01 RLast= 1.90D-04 DXMaxT set to 3.00D-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 1 0 1 0 Eigenvalues --- 0.00065 0.00193 0.00299 0.00513 0.01060 Eigenvalues --- 0.01227 0.01483 0.01530 0.01636 0.01805 Eigenvalues --- 0.01855 0.01892 0.01916 0.02049 0.02096 Eigenvalues --- 0.02119 0.02170 0.02178 0.02206 0.02212 Eigenvalues --- 0.02228 0.02235 0.02243 0.02299 0.02417 Eigenvalues --- 0.02429 0.02463 0.02534 0.02570 0.02605 Eigenvalues --- 0.02882 0.03535 0.04042 0.04666 0.05403 Eigenvalues --- 0.05689 0.05698 0.05882 0.06523 0.07186 Eigenvalues --- 0.08477 0.08840 0.09276 0.09879 0.12421 Eigenvalues --- 0.13145 0.14660 0.15843 0.15865 0.15975 Eigenvalues --- 0.16000 0.16003 0.16011 0.16052 0.16131 Eigenvalues --- 0.16660 0.17784 0.19134 0.20165 0.21149 Eigenvalues --- 0.22024 0.22334 0.22873 0.22940 0.23860 Eigenvalues --- 0.24001 0.24155 0.24385 0.24607 0.25008 Eigenvalues --- 0.25072 0.25744 0.26001 0.26317 0.28183 Eigenvalues --- 0.29485 0.29940 0.30952 0.31829 0.32455 Eigenvalues --- 0.33173 0.33638 0.34489 0.34999 0.35093 Eigenvalues --- 0.35281 0.35328 0.35381 0.35414 0.35476 Eigenvalues --- 0.35508 0.35608 0.35769 0.35814 0.35944 Eigenvalues --- 0.36005 0.36230 0.36584 0.40370 0.42218 Eigenvalues --- 0.42757 0.43588 0.44815 0.46035 0.46752 Eigenvalues --- 0.46917 0.47727 0.48185 0.49510 0.50123 Eigenvalues --- 0.50366 0.51598 0.52005 0.52737 0.53590 Eigenvalues --- 0.55530 0.56382 0.57139 0.59087 0.61199 Eigenvalues --- 0.64974 0.67122 1.49159 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-4.32192547D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.49614552D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00011704 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 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.24083 -0.00000 0.00000 -0.00000 -0.00000 3.24083 R3 2.54102 -0.00000 0.00000 -0.00000 -0.00000 2.54101 R4 2.55793 0.00000 0.00000 0.00000 0.00000 2.55794 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60610 -0.00000 0.00000 -0.00000 -0.00000 2.60610 R7 2.55823 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49689 0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49264 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53144 -0.00000 0.00000 0.00000 0.00000 2.53144 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60339 -0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18740 -0.00000 0.00000 0.00000 0.00000 2.18741 R16 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 -0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96307 -0.00000 0.00000 -0.00000 -0.00000 2.96306 R22 2.77293 0.00000 0.00000 -0.00000 -0.00000 2.77293 R23 2.79377 0.00000 0.00000 0.00000 0.00000 2.79377 R24 2.77556 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R25 2.98648 0.00000 0.00000 0.00000 0.00000 2.98648 R26 2.54024 -0.00000 0.00000 -0.00000 -0.00000 2.54024 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73281 0.00000 0.00000 0.00001 0.00001 2.73281 R29 2.54925 -0.00000 0.00000 -0.00000 -0.00000 2.54925 R30 2.05726 -0.00000 0.00000 -0.00000 -0.00000 2.05726 R31 2.51985 0.00000 0.00000 0.00000 0.00000 2.51985 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 0.00000 -0.00000 -0.00000 2.64455 R38 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64303 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 R41 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70927 -0.00000 0.00000 -0.00000 -0.00000 2.70927 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55365 -0.00000 0.00000 -0.00000 -0.00000 1.55364 A2 1.86979 0.00000 0.00000 0.00001 0.00001 1.86980 A3 1.79679 -0.00000 0.00000 -0.00000 -0.00000 1.79679 A4 1.79616 0.00000 0.00000 0.00000 0.00000 1.79616 A5 1.90786 0.00000 0.00000 -0.00000 -0.00000 1.90786 A6 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 0.00000 0.00000 -0.00000 -0.00000 1.95486 A9 1.99789 0.00000 0.00000 0.00000 0.00000 1.99789 A10 2.15941 -0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12589 0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21201 0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 -0.00000 0.00000 -0.00001 -0.00001 2.14513 A15 1.93105 -0.00000 0.00000 0.00000 0.00000 1.93105 A16 1.88965 0.00000 0.00000 0.00000 0.00000 1.88965 A17 1.90191 -0.00000 0.00000 -0.00000 -0.00000 1.90191 A18 1.96152 -0.00000 0.00000 -0.00000 -0.00000 1.96151 A19 1.87388 0.00000 0.00000 -0.00000 -0.00000 1.87388 A20 1.90506 -0.00000 0.00000 0.00000 0.00000 1.90506 A21 1.97114 -0.00000 0.00000 0.00000 0.00000 1.97114 A22 2.00504 0.00000 0.00000 0.00001 0.00001 2.00505 A23 2.00654 0.00000 0.00000 0.00001 0.00001 2.00655 A24 2.12705 -0.00000 0.00000 -0.00001 -0.00001 2.12704 A25 2.10827 -0.00000 0.00000 -0.00001 -0.00001 2.10826 A26 2.03172 -0.00000 0.00000 -0.00000 -0.00000 2.03172 A27 2.15128 0.00000 0.00000 0.00001 0.00001 2.15129 A28 1.94692 -0.00000 0.00000 -0.00000 -0.00000 1.94691 A29 2.08077 0.00000 0.00000 -0.00001 -0.00001 2.08076 A30 2.10293 0.00000 0.00000 0.00001 0.00001 2.10294 A31 2.10027 0.00000 0.00000 0.00000 0.00000 2.10028 A32 2.08293 -0.00000 0.00000 -0.00000 -0.00000 2.08293 A33 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10750 -0.00000 0.00000 0.00000 0.00000 2.10750 A35 2.07241 0.00000 0.00000 -0.00000 -0.00000 2.07241 A36 2.08696 -0.00000 0.00000 -0.00000 -0.00000 2.08696 A37 2.03471 0.00000 0.00000 -0.00000 -0.00000 2.03471 A38 2.06157 -0.00000 0.00000 -0.00000 -0.00000 2.06156 A39 2.17204 -0.00000 0.00000 0.00001 0.00001 2.17204 A40 2.12815 -0.00000 0.00000 -0.00000 -0.00000 2.12815 A41 2.05348 0.00000 0.00000 0.00000 0.00000 2.05348 A42 2.11355 -0.00000 0.00000 -0.00000 -0.00000 2.11354 A43 2.10864 0.00000 0.00000 0.00000 0.00000 2.10864 A44 2.18929 -0.00000 0.00000 -0.00000 -0.00000 2.18929 A45 2.02630 0.00000 0.00000 0.00001 0.00001 2.02630 A46 2.14647 0.00000 0.00000 -0.00000 -0.00000 2.14647 A47 1.92983 -0.00000 0.00000 0.00001 0.00001 1.92984 A48 1.94078 -0.00000 0.00000 -0.00000 -0.00000 1.94078 A49 1.98896 0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19489 0.00000 0.00000 -0.00000 -0.00000 2.19489 A51 2.09905 -0.00000 0.00000 -0.00000 -0.00000 2.09905 A52 1.93382 0.00000 0.00000 0.00000 0.00000 1.93382 A53 2.10020 -0.00000 0.00000 0.00000 0.00000 2.10020 A54 2.24914 -0.00000 0.00000 -0.00000 -0.00000 2.24914 A55 1.99344 -0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 -0.00000 0.00000 -0.00000 -0.00000 2.07771 A57 2.21203 0.00000 0.00000 0.00000 0.00000 2.21203 A58 2.12019 0.00000 0.00000 0.00000 0.00000 2.12019 A59 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 -0.00000 0.00000 -0.00000 -0.00000 2.07433 A61 2.10873 0.00000 0.00000 0.00000 0.00000 2.10873 A62 2.10157 -0.00000 0.00000 0.00000 0.00000 2.10157 A63 2.07289 -0.00000 0.00000 -0.00000 -0.00000 2.07288 A64 2.09030 0.00000 0.00000 -0.00000 -0.00000 2.09030 A65 2.09876 -0.00000 0.00000 0.00000 0.00000 2.09876 A66 2.09412 -0.00000 0.00000 0.00000 0.00000 2.09412 A67 2.09399 -0.00000 0.00000 0.00000 0.00000 2.09399 A68 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09528 0.00000 0.00000 0.00000 0.00000 2.09529 A70 2.09018 0.00000 0.00000 -0.00000 -0.00000 2.09018 A71 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A72 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07645 -0.00000 0.00000 -0.00000 -0.00000 2.07645 A75 2.09791 -0.00000 0.00000 0.00000 0.00000 2.09791 A76 3.14156 -0.00000 0.00000 0.00001 0.00001 3.14157 A77 3.14184 -0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00921 -0.00000 0.00000 0.00000 0.00000 0.00921 D2 3.12519 -0.00000 0.00000 -0.00000 -0.00000 3.12519 D3 -0.00784 0.00000 0.00000 0.00000 0.00000 -0.00784 D4 3.14002 0.00000 0.00000 0.00002 0.00002 3.14004 D5 -0.81327 0.00000 0.00000 0.00003 0.00003 -0.81325 D6 1.73352 -0.00000 0.00000 0.00002 0.00002 1.73355 D7 2.95451 0.00000 0.00000 0.00003 0.00003 2.95454 D8 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D9 3.13399 -0.00000 0.00000 -0.00000 -0.00000 3.13399 D10 0.00769 -0.00000 0.00000 0.00000 0.00000 0.00769 D11 -3.13187 0.00000 0.00000 -0.00000 -0.00000 -3.13187 D12 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D13 3.12650 0.00000 0.00000 -0.00000 -0.00000 3.12650 D14 0.00525 -0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D17 3.13459 -0.00000 0.00000 0.00000 0.00000 3.13460 D18 -3.12954 -0.00000 0.00000 0.00000 0.00000 -3.12953 D19 0.01012 -0.00000 0.00000 0.00001 0.00001 0.01012 D20 -0.87098 -0.00000 0.00000 -0.00000 -0.00000 -0.87098 D21 -3.02765 -0.00000 0.00000 -0.00000 -0.00000 -3.02766 D22 1.18543 -0.00000 0.00000 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0.00001 0.00001 -2.56368 D41 2.45033 0.00000 0.00000 0.00002 0.00002 2.45035 D42 -0.07519 0.00000 0.00000 0.00001 0.00001 -0.07517 D43 0.10052 -0.00000 0.00000 -0.00001 -0.00001 0.10051 D44 2.67380 -0.00000 0.00000 -0.00001 -0.00001 2.67379 D45 -2.36169 -0.00000 0.00000 -0.00001 -0.00001 -2.36170 D46 0.21159 0.00000 0.00000 -0.00001 -0.00001 0.21157 D47 -2.85273 -0.00000 0.00000 -0.00002 -0.00002 -2.85275 D48 0.30330 -0.00000 0.00000 -0.00002 -0.00002 0.30328 D49 -0.25741 0.00000 0.00000 -0.00001 -0.00001 -0.25742 D50 2.89863 0.00000 0.00000 -0.00001 -0.00001 2.89862 D51 2.32170 -0.00000 0.00000 -0.00001 -0.00001 2.32168 D52 -0.80545 -0.00000 0.00000 -0.00002 -0.00002 -0.80547 D53 0.03069 -0.00000 0.00000 0.00003 0.00003 0.03071 D54 3.04228 -0.00000 0.00000 0.00002 0.00002 3.04230 D55 -2.52082 0.00000 0.00000 0.00002 0.00002 -2.52080 D56 0.49078 0.00000 0.00000 0.00001 0.00001 0.49079 D57 1.19135 0.00000 0.00000 0.00003 0.00003 1.19139 D58 -2.08024 0.00000 0.00000 0.00002 0.00002 -2.08021 D59 -0.21488 -0.00000 0.00000 0.00001 0.00001 -0.21487 D60 -2.56672 0.00000 0.00000 0.00001 0.00001 -2.56671 D61 2.31337 -0.00000 0.00000 -0.00000 -0.00000 2.31337 D62 -0.03847 -0.00000 0.00000 -0.00000 -0.00000 -0.03847 D63 3.13313 0.00000 0.00000 0.00000 0.00000 3.13313 D64 -0.20401 0.00000 0.00000 0.00000 0.00000 -0.20400 D65 -0.02305 0.00000 0.00000 0.00000 0.00000 -0.02304 D66 2.92300 0.00000 0.00000 0.00001 0.00001 2.92301 D67 -2.84901 -0.00000 0.00000 0.00000 0.00000 -2.84901 D68 0.46869 -0.00000 0.00000 0.00000 0.00000 0.46869 D69 0.48420 0.00000 0.00000 -0.00000 -0.00000 0.48420 D70 -2.48129 0.00000 0.00000 -0.00000 -0.00000 -2.48129 D71 -0.25702 -0.00000 0.00000 0.00000 0.00000 -0.25701 D72 2.69609 -0.00000 0.00000 0.00000 0.00000 2.69609 D73 2.76701 0.00000 0.00000 -0.00002 -0.00002 2.76699 D74 -0.24008 0.00000 0.00000 -0.00001 -0.00001 -0.24009 D75 -0.09120 0.00000 0.00000 0.00003 0.00003 -0.09117 D76 3.02329 0.00000 0.00000 0.00002 0.00002 3.02332 D77 1.24779 0.00000 0.00000 0.00002 0.00002 1.24781 D78 -1.92090 0.00000 0.00000 0.00002 0.00002 -1.92088 D79 -2.68779 -0.00000 0.00000 0.00002 0.00002 -2.68777 D80 0.42671 0.00000 0.00000 0.00002 0.00002 0.42673 D81 0.00535 -0.00000 0.00000 -0.00000 -0.00000 0.00534 D82 -3.13558 -0.00000 0.00000 0.00001 0.00001 -3.13557 D83 3.13999 0.00000 0.00000 -0.00002 -0.00002 3.13997 D84 -0.00093 -0.00000 0.00000 -0.00001 -0.00001 -0.00094 D85 3.14135 -0.00000 0.00000 -0.00020 -0.00020 3.14115 D86 -0.00026 -0.00000 0.00000 -0.00020 -0.00020 -0.00046 D87 -0.00095 -0.00000 0.00000 -0.00021 -0.00021 -0.00116 D88 3.14064 -0.00000 0.00000 -0.00021 -0.00021 3.14042 D89 -3.14150 0.00000 0.00000 -0.00001 -0.00001 -3.14151 D90 0.00026 -0.00000 0.00000 -0.00002 -0.00002 0.00024 D91 0.00011 0.00000 0.00000 -0.00001 -0.00001 0.00010 D92 -3.14132 -0.00000 0.00000 -0.00002 -0.00002 -3.14134 D93 -3.14144 0.00000 0.00000 0.00001 0.00001 -3.14143 D94 0.00009 -0.00000 0.00000 0.00001 0.00001 0.00010 D95 0.00014 0.00000 0.00000 0.00001 0.00001 0.00015 D96 -3.14152 -0.00000 0.00000 0.00001 0.00001 -3.14151 D97 -0.00023 -0.00000 0.00000 0.00001 0.00001 -0.00023 D98 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14120 0.00000 0.00000 0.00002 0.00002 3.14121 D100 -0.00027 0.00000 0.00000 0.00001 0.00001 -0.00026 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14127 0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D104 0.00019 0.00000 0.00000 0.00001 0.00001 0.00020 D105 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00012 D106 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 -0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000654 0.000006 NO RMS Displacement 0.000117 0.000004 NO Predicted change in Energy=-1.043784D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732966 5.276236 7.319060 2 9 0 -1.124216 7.878342 3.771739 3 9 0 3.834110 9.718469 3.960876 4 8 0 3.139161 5.677433 4.877625 5 1 0 3.376347 5.429713 3.957957 6 7 0 5.318643 7.406524 0.969565 7 7 0 4.495107 6.001990 2.519066 8 7 0 4.997066 7.113121 3.110148 9 7 0 2.016954 7.547557 8.471808 10 7 0 -0.448055 9.374158 15.437764 11 6 0 4.708285 6.228168 1.237161 12 6 0 5.478277 7.936440 2.169372 13 6 0 4.934057 7.260128 4.554976 14 6 0 3.530424 6.987320 5.059266 15 6 0 2.380790 8.044513 4.920481 16 6 0 1.044581 7.520242 4.566426 17 6 0 0.090844 8.347779 4.105402 18 6 0 0.283425 9.778317 4.193724 19 6 0 1.558888 10.217503 4.182525 20 6 0 2.589561 9.395864 4.384270 21 6 0 3.039557 7.615177 6.291349 22 6 0 2.290462 6.927930 7.363238 23 6 0 1.089986 5.482150 8.895545 24 6 0 1.333186 6.743683 9.357344 25 6 0 0.942605 7.293546 10.668637 26 6 0 0.246562 6.522463 11.606391 27 6 0 -0.113235 7.052141 12.832573 28 6 0 0.221139 8.374163 13.142868 29 6 0 0.916196 9.154734 12.215234 30 6 0 1.270866 8.614299 10.991159 31 6 0 -0.149222 8.927501 14.412550 32 1 0 4.413439 5.519006 0.477012 33 1 0 5.925106 8.892331 2.399099 34 1 0 0.837689 6.466657 4.694705 35 1 0 -0.579388 10.398534 4.430490 36 1 0 3.646594 8.420352 6.691219 37 1 0 0.580408 4.667303 9.387222 38 1 0 -0.020415 5.496244 11.383008 39 1 0 -0.652237 6.446708 13.551856 40 1 0 1.175176 10.179278 12.456005 41 1 0 1.809196 9.212555 10.267189 42 1 0 5.278705 8.256755 4.810844 43 1 0 5.595411 6.522668 5.016254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245754 0.000000 3 F 5.951944 5.292149 0.000000 4 O 2.845866 4.923756 4.201589 0.000000 5 H 3.744499 5.126941 4.313117 0.981535 0.000000 6 N 7.596795 7.041678 4.061634 4.797169 4.075633 7 N 5.585346 6.055302 4.040786 2.739841 1.910375 8 N 5.634132 6.204303 2.977255 2.938875 2.485834 9 N 2.562884 5.662774 5.325731 4.204148 5.167984 10 N 9.352174 11.780950 12.254568 11.749486 12.726769 11 C 6.837265 6.570026 4.512761 4.002303 3.132781 12 C 6.900966 6.794400 3.014697 4.231927 3.728381 13 C 4.671506 6.139896 2.757948 2.414679 2.476552 14 C 3.356387 4.910939 2.959368 1.379087 1.913833 15 C 3.719707 3.692193 2.415597 2.485967 2.958845 16 C 3.617517 2.337402 3.602827 2.807143 3.190246 17 C 4.739044 1.344646 3.988950 4.125447 4.396746 18 C 5.669006 2.401964 3.558816 5.043828 5.341545 19 C 5.855278 3.583220 2.339829 4.857228 5.126063 20 C 5.130116 4.058351 1.353602 3.791067 4.065849 21 C 2.869497 4.873879 3.238249 2.400706 3.214716 22 C 1.743802 5.046006 4.663263 2.909004 3.875530 23 C 1.714972 6.074357 7.058865 4.514525 5.441504 24 C 2.543192 6.206872 6.650250 4.946344 5.920676 25 C 3.989220 7.223638 7.696435 6.400977 7.377683 26 C 4.705707 8.068408 9.029886 7.372754 8.335958 27 C 6.079566 9.154420 10.069650 8.703396 9.673069 28 C 6.767533 9.480183 9.958398 9.170684 10.148286 29 C 6.299395 8.779810 8.773052 8.418652 9.386733 30 C 4.984025 7.641863 7.564012 7.034984 8.002535 31 C 8.197071 10.736768 11.212941 10.596754 11.574224 32 H 7.352381 6.862020 5.487114 4.584133 3.633251 33 H 7.406497 7.252949 2.737502 4.923429 4.573395 34 H 3.017592 2.587237 4.482335 2.439899 2.839512 35 H 6.318920 2.661232 4.490211 6.026303 6.368697 36 H 3.733848 5.619410 3.029033 3.327193 4.060501 37 H 2.444685 6.689557 8.096054 5.282428 6.154305 38 H 4.431525 8.051346 9.368702 7.234346 8.165402 39 H 6.775466 9.895606 11.082356 9.497830 10.454983 40 H 7.123142 9.273510 8.913444 9.030819 9.980999 41 H 4.918524 7.250924 6.642726 6.581284 7.521453 42 H 5.267533 6.497718 2.223940 3.351866 3.512627 43 H 4.666368 6.967070 3.798572 2.601308 2.690500 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354973 0.000000 9 N 8.197847 6.630623 6.149569 0.000000 10 N 15.698891 14.237244 13.664983 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830974 15.431857 12 C 1.321299 2.197955 1.339581 7.200881 14.602694 13 C 3.608949 2.433212 1.453655 4.892205 12.323608 14 C 4.483204 2.890347 2.442525 3.774904 11.368312 15 C 4.964650 3.795923 3.315072 3.604340 10.971944 16 C 5.587302 4.289860 4.231859 4.024706 11.128834 17 C 6.168413 5.236098 5.156154 4.838983 11.391501 18 C 6.432265 5.899441 5.522303 5.126735 11.275054 19 C 5.688627 5.399910 4.754814 5.073104 11.463833 20 C 4.802663 4.316072 3.553926 4.522398 11.463303 21 C 5.793027 4.353289 3.768813 2.409292 9.945569 22 C 7.090697 5.402206 5.044678 1.299104 8.870258 23 C 9.187269 7.247384 7.169112 2.303200 7.766204 24 C 9.310105 7.570330 7.251756 1.377652 6.860301 25 C 10.641170 8.983536 8.579160 2.458620 5.385856 26 C 11.817345 10.044924 9.752042 3.743089 4.826394 27 C 13.052274 11.344958 10.983827 4.878465 3.505836 28 C 13.232920 11.694408 11.182807 5.072182 2.591208 29 C 12.202576 10.805743 10.184512 4.219944 3.506283 30 C 10.875457 9.433783 8.845815 2.835792 4.827460 31 C 14.591942 13.098984 12.550719 6.472170 1.157526 32 H 2.150518 2.099983 3.132926 8.589233 16.196309 33 H 2.149184 3.226975 2.128953 7.345737 14.520885 34 H 5.902454 4.280891 4.497683 4.101892 11.203571 35 H 7.464375 6.980949 6.605610 5.585813 11.055617 36 H 6.046563 4.896459 4.044342 2.566708 9.704532 37 H 10.040476 8.017346 8.055468 3.346268 7.734421 38 H 11.857255 9.960682 9.809670 4.102906 5.626912 39 H 13.960183 12.182586 11.890669 5.843231 3.488309 40 H 12.521773 11.278938 10.552404 4.848544 3.489123 41 H 10.100682 8.806546 8.111312 2.457392 5.644124 42 H 3.934453 3.309115 2.068717 4.954254 12.123357 43 H 4.151325 2.778079 2.083241 5.079036 12.379917 11 12 13 14 15 11 C 0.000000 12 C 2.092868 0.000000 13 C 3.481926 2.538638 0.000000 14 C 4.070890 3.611987 1.516218 0.000000 15 C 4.720507 4.144238 2.695928 1.567986 0.000000 16 C 5.116267 5.057346 3.898180 2.589655 1.478400 17 C 5.834408 5.739498 4.984156 3.819871 2.449525 18 C 6.397204 5.871712 5.300958 4.368276 2.816592 19 C 5.874408 4.961617 4.502949 3.884548 2.437619 20 C 4.942427 3.921781 3.176030 2.672439 1.468760 21 C 5.500297 4.800132 2.594259 1.467374 1.580375 22 C 6.623017 6.177014 3.871083 2.617121 2.687374 23 C 8.502910 8.397740 6.064538 4.789396 4.902348 24 C 8.808769 8.382803 6.024593 4.833290 4.740821 25 C 10.211176 9.655214 7.301346 6.185114 5.972741 26 C 11.292232 10.882440 8.499365 7.339257 7.181432 27 C 12.584895 12.072732 9.697269 8.585148 8.355009 28 C 12.902931 12.175661 9.859236 8.844169 8.507668 29 C 11.977596 11.100278 8.855071 7.920843 7.522703 30 C 10.613668 9.797231 7.528426 6.552864 6.197558 31 C 14.299393 13.510972 11.215686 10.236602 9.863063 32 H 1.080589 3.137188 4.464566 4.892107 5.500388 33 H 3.150956 1.079889 2.879943 4.054634 4.431517 34 H 5.195479 5.483851 4.174847 2.766734 2.218505 35 H 7.453106 6.918805 6.345326 5.377945 3.813680 36 H 5.973241 4.902687 2.750857 2.174936 2.208852 37 H 9.268180 9.315243 7.001971 5.728550 5.882066 38 H 11.217598 11.003693 8.618589 7.404153 7.350083 39 H 13.432597 13.013972 10.621308 9.482142 9.287243 40 H 12.407924 11.373734 9.223713 8.393304 7.924320 41 H 9.942469 8.981385 6.797507 5.919186 5.502575 42 H 4.148705 2.668297 1.085134 2.174780 2.907745 43 H 3.892976 3.180756 1.092709 2.117055 3.557946 16 17 18 19 20 16 C 0.000000 17 C 1.344238 0.000000 18 C 2.411881 1.446142 0.000000 19 C 2.772564 2.378438 1.349005 0.000000 20 C 2.436823 2.723938 2.345388 1.333446 0.000000 21 C 2.638996 3.742990 4.083561 3.662188 2.647696 22 C 3.118526 4.179448 4.711552 4.633943 3.880001 23 C 4.785097 5.670590 6.419869 6.697462 6.157718 24 C 4.862019 5.630225 6.080623 6.236756 5.774427 25 C 6.107272 6.701714 6.966571 7.141358 6.828286 26 C 7.154963 7.721455 8.096269 8.395791 8.118196 27 C 8.359955 8.825183 9.067475 9.361563 9.174529 28 C 8.658094 9.038444 9.058847 9.245281 9.130516 29 C 7.822552 8.191567 8.070557 8.128158 8.011386 30 C 6.521147 6.991218 6.966714 7.000766 6.782388 31 C 10.017569 10.326229 10.263307 10.451562 10.406089 32 H 5.663696 6.312843 7.000907 6.629869 5.798554 33 H 5.513571 6.103001 5.986169 4.899036 3.914117 34 H 1.081342 2.108003 3.394891 3.853739 3.427197 35 H 3.307615 2.181854 1.088656 2.160205 3.324113 36 H 3.477846 4.397167 4.403687 3.725831 2.718631 37 H 5.620925 6.456254 7.292674 7.671442 7.171159 38 H 7.190033 7.817108 8.373426 8.753938 8.426229 39 H 9.207042 9.664458 9.977461 10.338875 10.161270 40 H 8.326643 8.617583 8.319933 8.282462 8.232079 41 H 5.995603 6.455090 6.287689 6.172172 5.937281 42 H 4.304648 5.236395 5.258214 4.251630 2.951445 43 H 4.680550 5.870344 6.284346 5.535380 4.205924 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890047 2.424745 0.000000 24 C 3.615456 2.219636 1.365236 0.000000 25 C 4.864289 3.588323 2.539042 1.474583 0.000000 26 C 6.102828 4.727185 3.023624 2.507569 1.399437 27 C 7.283181 5.975518 4.405997 3.776838 2.419854 28 C 7.447338 6.306965 5.211371 4.269111 2.794648 29 C 6.478527 5.512634 4.953626 3.762258 2.420058 30 C 5.120031 4.128587 3.772886 2.484439 1.398629 31 C 8.822948 7.722897 6.621437 5.702780 4.228330 32 H 6.331509 7.342493 9.050878 9.478823 10.911687 33 H 5.010702 6.458497 8.787009 8.609273 9.786046 34 H 2.952387 3.073172 4.322033 4.697069 6.031801 35 H 4.930176 5.374211 6.847946 6.425711 7.132453 36 H 1.084756 2.125565 4.475302 3.907850 4.939748 37 H 4.931714 3.482992 1.079533 2.208828 2.944548 38 H 6.307003 4.852672 2.724089 2.737088 2.160561 39 H 8.228586 6.869502 5.064282 4.650165 3.402000 40 H 6.932064 6.144217 5.894671 4.629253 3.402385 41 H 4.457881 3.726132 4.039133 2.673898 2.143534 42 H 2.759946 4.148504 6.475228 6.207025 7.351414 43 H 3.058077 4.073728 6.035763 6.087731 7.361542 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398510 0.000000 29 C 2.783514 2.421102 1.397462 0.000000 30 C 2.409042 2.783322 2.406126 1.384277 0.000000 31 C 3.716905 2.452468 1.433682 2.452539 3.717615 32 H 11.926142 13.247686 13.643724 12.776349 11.401925 33 H 11.074130 12.194476 12.175069 11.023364 9.775620 34 H 6.937143 8.214131 8.682751 7.986882 6.666734 35 H 8.197540 9.055973 8.980225 8.024092 7.046226 36 H 6.270655 7.329703 7.304769 6.205573 4.916420 37 H 2.911663 4.247239 5.289117 5.314832 4.316031 38 H 1.083652 2.128537 3.381992 3.867090 3.397530 39 H 2.144392 1.083716 2.155259 3.402932 3.867033 40 H 3.867359 3.403057 2.154160 1.083850 2.145715 41 H 3.387016 3.865790 3.390333 2.143752 1.082517 42 H 8.631899 9.740239 9.747583 8.640766 7.374748 43 H 8.487643 9.693495 9.917292 8.980431 7.666558 31 32 33 34 35 31 C 0.000000 32 H 15.054399 0.000000 33 H 13.461861 4.166399 0.000000 34 H 10.073046 5.610077 6.085681 0.000000 35 H 10.099034 8.022973 6.978800 4.187788 0.000000 36 H 8.618838 6.900886 4.882282 3.961431 5.184884 37 H 6.628391 9.737011 9.759638 5.032255 7.665594 38 H 4.579109 11.772864 11.295718 6.812594 8.525397 39 H 2.673603 14.052518 13.176741 8.981615 9.940903 40 H 2.673769 13.255217 11.196402 8.610182 8.217996 41 H 4.593547 10.782947 8.885387 6.287794 6.417081 42 H 11.050115 5.198659 2.576491 4.789631 6.248932 43 H 11.272729 4.796782 3.545913 4.768904 7.313932 36 37 38 39 40 36 H 0.000000 37 H 5.545746 0.000000 38 H 6.634021 2.243054 0.000000 39 H 8.333280 4.693599 2.450813 0.000000 40 H 6.514176 6.336643 4.950915 4.297954 0.000000 41 H 4.097704 4.789945 4.289929 4.949505 2.475369 42 H 2.495268 7.476724 8.882253 10.717166 8.887268 43 H 3.194464 6.906374 8.551409 10.578062 9.394636 41 42 43 41 H 0.000000 42 H 6.536264 0.000000 43 H 7.010224 1.774698 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): 0.3202106 0.0637644 0.0616382 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 2859.4090108494 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000141 -0.000110 0.000074 Rot= 1.000000 0.000002 -0.000001 -0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 194. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1947 68. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 578. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2215 163. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 A.U. after 5 cycles NFock= 5 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 -0.000001191 0.000000088 -0.000000663 2 9 0.000000205 0.000001498 -0.000000576 3 9 0.000001013 0.000000289 0.000000892 4 8 -0.000000862 -0.000000126 0.000000386 5 1 -0.000000170 0.000000239 -0.000000307 6 7 0.000000776 -0.000000313 -0.000000243 7 7 0.000000549 -0.000000092 -0.000000434 8 7 0.000000210 -0.000000011 0.000000073 9 7 -0.000000741 -0.000000576 -0.000000189 10 7 0.000000429 -0.000002962 -0.000004722 11 6 -0.000000140 -0.000000336 0.000000521 12 6 0.000001333 -0.000000868 0.000001984 13 6 -0.000000360 -0.000001044 0.000000823 14 6 0.000000275 0.000001055 -0.000000704 15 6 0.000000039 -0.000000696 -0.000000326 16 6 0.000000360 0.000000989 -0.000000049 17 6 0.000001277 0.000002570 -0.000000253 18 6 0.000001285 0.000000077 0.000000394 19 6 0.000001376 0.000000598 0.000000151 20 6 0.000001411 0.000001334 0.000000124 21 6 0.000000174 -0.000001232 0.000001577 22 6 -0.000000043 0.000000069 -0.000000192 23 6 -0.000000828 0.000000489 -0.000000597 24 6 -0.000000665 0.000000070 -0.000000166 25 6 -0.000000701 0.000000029 -0.000000145 26 6 -0.000000942 0.000000246 -0.000000798 27 6 -0.000000884 0.000000334 -0.000000733 28 6 -0.000001114 -0.000001170 -0.000000089 29 6 -0.000000363 -0.000000640 0.000000268 30 6 -0.000000353 -0.000001168 -0.000000200 31 6 -0.000001500 0.000002546 0.000004836 32 1 0.000000344 0.000000469 -0.000000352 33 1 0.000001138 -0.000000415 0.000000573 34 1 -0.000000154 0.000000739 -0.000000436 35 1 0.000001737 0.000001964 0.000000177 36 1 0.000000557 -0.000000344 0.000000113 37 1 -0.000001608 -0.000000085 -0.000000827 38 1 -0.000001600 -0.000000240 -0.000000810 39 1 -0.000001557 -0.000000202 -0.000000560 40 1 0.000000129 -0.000000593 0.000000382 41 1 0.000000173 -0.000000356 0.000000157 42 1 0.000000657 -0.000000958 0.000000663 43 1 0.000000329 -0.000001268 0.000000274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004836 RMS 0.000001040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005313 RMS 0.000000418 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 26 27 28 DE= -1.50D-11 DEPred=-1.04D-10 R= 1.44D-01 Trust test= 1.44D-01 RLast= 4.37D-04 DXMaxT set to 3.00D-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 1 0 1 0 Eigenvalues --- 0.00072 0.00211 0.00286 0.00490 0.01027 Eigenvalues --- 0.01237 0.01476 0.01516 0.01567 0.01804 Eigenvalues --- 0.01856 0.01898 0.01929 0.02041 0.02096 Eigenvalues --- 0.02119 0.02170 0.02178 0.02206 0.02213 Eigenvalues --- 0.02230 0.02235 0.02241 0.02262 0.02383 Eigenvalues --- 0.02428 0.02466 0.02531 0.02574 0.02610 Eigenvalues --- 0.02870 0.03554 0.04257 0.04738 0.05374 Eigenvalues --- 0.05701 0.05727 0.05927 0.06561 0.07225 Eigenvalues --- 0.08435 0.08799 0.09318 0.10038 0.12439 Eigenvalues --- 0.13040 0.14815 0.15712 0.15869 0.15971 Eigenvalues --- 0.16000 0.16003 0.16011 0.16052 0.16116 Eigenvalues --- 0.16513 0.17855 0.19177 0.20037 0.21171 Eigenvalues --- 0.21952 0.22170 0.22860 0.22938 0.23882 Eigenvalues --- 0.23971 0.24183 0.24381 0.24408 0.24998 Eigenvalues --- 0.25057 0.25765 0.26019 0.26356 0.27790 Eigenvalues --- 0.29282 0.30002 0.30541 0.31696 0.32476 Eigenvalues --- 0.33187 0.33607 0.34440 0.34997 0.35097 Eigenvalues --- 0.35285 0.35331 0.35388 0.35412 0.35477 Eigenvalues --- 0.35488 0.35613 0.35736 0.35839 0.35879 Eigenvalues --- 0.35986 0.36258 0.36652 0.40445 0.42189 Eigenvalues --- 0.42758 0.43428 0.44757 0.46056 0.46561 Eigenvalues --- 0.46937 0.47748 0.48211 0.49361 0.49967 Eigenvalues --- 0.50438 0.51168 0.51888 0.52060 0.53298 Eigenvalues --- 0.54710 0.56396 0.56487 0.58744 0.61008 Eigenvalues --- 0.64991 0.67660 1.44844 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-5.92918260D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60981 0.39019 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005210 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 -0.00000 0.00000 -0.00000 3.29531 R2 3.24083 0.00000 0.00000 -0.00000 0.00000 3.24083 R3 2.54101 0.00000 0.00000 0.00000 0.00000 2.54101 R4 2.55794 -0.00000 -0.00000 0.00000 -0.00000 2.55794 R5 1.85483 0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60610 -0.00000 0.00000 0.00000 0.00000 2.60610 R7 2.55824 -0.00000 -0.00000 0.00000 0.00000 2.55824 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56053 0.00000 0.00000 -0.00000 0.00000 2.56053 R10 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53144 -0.00000 -0.00000 -0.00000 -0.00000 2.53144 R12 2.74701 0.00000 0.00000 -0.00000 0.00000 2.74701 R13 2.45495 -0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60339 -0.00000 -0.00000 -0.00000 -0.00000 2.60338 R15 2.18741 -0.00001 -0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 -0.00000 -0.00000 -0.00000 2.86524 R19 2.05061 -0.00000 -0.00000 0.00000 0.00000 2.05061 R20 2.06492 0.00000 -0.00000 0.00000 0.00000 2.06492 R21 2.96306 0.00000 0.00000 -0.00000 -0.00000 2.96306 R22 2.77293 0.00000 0.00000 -0.00000 -0.00000 2.77293 R23 2.79377 -0.00000 -0.00000 -0.00000 -0.00000 2.79377 R24 2.77555 0.00000 0.00000 0.00000 0.00000 2.77556 R25 2.98648 0.00000 -0.00000 0.00000 0.00000 2.98648 R26 2.54024 0.00000 0.00000 -0.00000 0.00000 2.54024 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73281 -0.00000 -0.00000 -0.00000 -0.00000 2.73281 R29 2.54925 -0.00000 0.00000 0.00000 0.00000 2.54925 R30 2.05726 0.00000 0.00000 0.00000 0.00000 2.05726 R31 2.51985 -0.00000 -0.00000 0.00000 0.00000 2.51985 R32 2.79168 -0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 0.00000 -0.00000 -0.00000 2.64455 R38 2.64303 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R41 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 0.00000 0.00000 -0.00000 0.00000 2.04793 R43 2.64082 -0.00000 -0.00000 -0.00000 -0.00000 2.64082 R44 2.70927 0.00000 0.00000 0.00000 0.00000 2.70927 R45 2.61590 0.00000 -0.00000 0.00000 0.00000 2.61590 R46 2.04818 0.00000 0.00000 -0.00000 0.00000 2.04818 R47 2.04566 0.00000 -0.00000 0.00000 0.00000 2.04566 A1 1.55364 -0.00000 0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 -0.00000 -0.00000 0.00000 -0.00000 1.86980 A3 1.79679 0.00000 0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 0.00000 -0.00000 0.00000 -0.00000 1.79616 A5 1.90786 -0.00000 0.00000 0.00000 0.00000 1.90786 A6 2.09492 0.00000 0.00000 -0.00000 0.00000 2.09492 A7 2.28028 -0.00000 -0.00000 0.00000 -0.00000 2.28028 A8 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A9 1.99789 -0.00000 -0.00000 0.00000 0.00000 1.99789 A10 2.15941 -0.00000 -0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92604 0.00000 -0.00000 0.00000 0.00000 1.92604 A13 2.21201 -0.00000 -0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 0.00000 0.00000 -0.00000 0.00000 2.14513 A15 1.93105 0.00000 -0.00000 0.00000 -0.00000 1.93105 A16 1.88965 -0.00000 -0.00000 0.00000 -0.00000 1.88965 A17 1.90191 -0.00000 0.00000 -0.00000 -0.00000 1.90190 A18 1.96151 -0.00000 0.00000 -0.00000 -0.00000 1.96151 A19 1.87388 0.00000 0.00000 0.00000 0.00000 1.87388 A20 1.90506 0.00000 -0.00000 -0.00000 -0.00000 1.90506 A21 1.97114 -0.00000 -0.00000 -0.00000 -0.00000 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2.12019 A59 2.08866 -0.00000 0.00000 -0.00000 0.00000 2.08866 A60 2.07433 -0.00000 0.00000 -0.00000 -0.00000 2.07433 A61 2.10873 0.00000 -0.00000 0.00000 0.00000 2.10874 A62 2.10157 -0.00000 -0.00000 0.00000 -0.00000 2.10157 A63 2.07288 -0.00000 0.00000 -0.00000 -0.00000 2.07288 A64 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A65 2.09876 -0.00000 -0.00000 -0.00000 -0.00000 2.09876 A66 2.09412 -0.00000 -0.00000 -0.00000 -0.00000 2.09412 A67 2.09399 -0.00000 -0.00000 -0.00000 -0.00000 2.09399 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09529 -0.00000 -0.00000 0.00000 -0.00000 2.09528 A70 2.09018 0.00000 0.00000 0.00000 0.00000 2.09018 A71 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A72 2.09932 -0.00000 -0.00000 0.00000 -0.00000 2.09932 A73 2.10883 0.00000 -0.00000 0.00000 0.00000 2.10883 A74 2.07645 0.00000 0.00000 -0.00000 0.00000 2.07645 A75 2.09791 -0.00000 -0.00000 -0.00000 -0.00000 2.09791 A76 3.14157 -0.00000 -0.00000 -0.00000 -0.00001 3.14156 A77 3.14184 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-2.52080 -0.00000 -0.00001 -0.00000 -0.00001 -2.52081 D56 0.49079 -0.00000 -0.00000 -0.00000 -0.00001 0.49078 D57 1.19139 -0.00000 -0.00001 -0.00000 -0.00001 1.19137 D58 -2.08021 0.00000 -0.00001 0.00000 -0.00001 -2.08022 D59 -0.21487 -0.00000 -0.00000 -0.00000 -0.00000 -0.21488 D60 -2.56671 -0.00000 -0.00000 0.00000 -0.00000 -2.56671 D61 2.31337 -0.00000 0.00000 -0.00001 -0.00000 2.31336 D62 -0.03847 -0.00000 0.00000 -0.00000 -0.00000 -0.03847 D63 3.13313 0.00000 -0.00000 0.00000 0.00000 3.13313 D64 -0.20400 -0.00000 -0.00000 -0.00000 -0.00000 -0.20401 D65 -0.02304 -0.00000 -0.00000 0.00000 0.00000 -0.02304 D66 2.92301 -0.00000 -0.00000 0.00000 -0.00000 2.92301 D67 -2.84901 0.00000 -0.00000 0.00000 0.00000 -2.84901 D68 0.46869 -0.00000 -0.00000 0.00000 -0.00000 0.46869 D69 0.48420 0.00000 0.00000 0.00000 0.00000 0.48420 D70 -2.48129 0.00000 0.00000 0.00000 0.00000 -2.48129 D71 -0.25701 -0.00000 -0.00000 -0.00001 -0.00001 -0.25702 D72 2.69609 0.00000 -0.00000 -0.00000 -0.00000 2.69608 D73 2.76699 0.00000 0.00001 0.00001 0.00001 2.76701 D74 -0.24009 0.00000 0.00000 0.00000 0.00001 -0.24009 D75 -0.09117 0.00000 -0.00001 0.00002 0.00001 -0.09117 D76 3.02332 0.00000 -0.00001 0.00002 0.00001 3.02333 D77 1.24781 -0.00000 -0.00001 0.00002 0.00001 1.24782 D78 -1.92088 0.00000 -0.00001 0.00002 0.00001 -1.92087 D79 -2.68777 0.00000 -0.00001 0.00001 0.00000 -2.68776 D80 0.42673 0.00000 -0.00001 0.00001 0.00000 0.42673 D81 0.00534 -0.00000 0.00000 -0.00000 0.00000 0.00534 D82 -3.13557 -0.00000 -0.00000 -0.00000 -0.00001 -3.13557 D83 3.13997 -0.00000 0.00001 0.00000 0.00001 3.13998 D84 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D85 3.14115 0.00000 0.00008 0.00000 0.00008 3.14123 D86 -0.00046 0.00000 0.00008 0.00000 0.00008 -0.00038 D87 -0.00116 0.00000 0.00008 0.00000 0.00009 -0.00107 D88 3.14042 0.00000 0.00008 0.00000 0.00009 3.14051 D89 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14150 D90 0.00024 0.00000 0.00001 0.00000 0.00001 0.00025 D91 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D92 -3.14134 0.00000 0.00001 0.00000 0.00001 -3.14133 D93 -3.14143 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D94 0.00010 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D95 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D96 -3.14151 0.00000 -0.00000 0.00000 -0.00000 -3.14151 D97 -0.00023 0.00000 -0.00000 0.00000 -0.00000 -0.00023 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14121 -0.00000 -0.00001 -0.00000 -0.00001 3.14121 D100 -0.00026 0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D101 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 0.00000 0.00000 -0.00000 0.00000 -3.14127 D103 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D104 0.00020 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D105 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00022 -0.00000 -0.00000 0.00000 -0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000289 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-5.380338D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732955 5.276229 7.319057 2 9 0 -1.124206 7.878387 3.771743 3 9 0 3.834143 9.718470 3.960915 4 8 0 3.139143 5.677427 4.877617 5 1 0 3.376319 5.429713 3.957945 6 7 0 5.318640 7.406527 0.969562 7 7 0 4.495083 6.001989 2.519049 8 7 0 4.997059 7.113107 3.110142 9 7 0 2.016959 7.547546 8.471809 10 7 0 -0.448085 9.374169 15.437747 11 6 0 4.708264 6.228177 1.237147 12 6 0 5.478283 7.936428 2.169375 13 6 0 4.934058 7.260099 4.554973 14 6 0 3.530423 6.987308 5.059264 15 6 0 2.380800 8.044515 4.920488 16 6 0 1.044587 7.520260 4.566429 17 6 0 0.090859 8.347811 4.105409 18 6 0 0.283455 9.778345 4.193744 19 6 0 1.558922 10.217520 4.182547 20 6 0 2.589587 9.395870 4.384291 21 6 0 3.039566 7.615161 6.291354 22 6 0 2.290465 6.927918 7.363239 23 6 0 1.089978 5.482145 8.895543 24 6 0 1.333186 6.743676 9.357344 25 6 0 0.942604 7.293542 10.668636 26 6 0 0.246641 6.522433 11.606427 27 6 0 -0.113163 7.052116 12.832606 28 6 0 0.221126 8.374169 13.142859 29 6 0 0.916107 9.154764 12.215190 30 6 0 1.270784 8.614324 10.991118 31 6 0 -0.149242 8.927514 14.412537 32 1 0 4.413407 5.519029 0.476989 33 1 0 5.925125 8.892312 2.399111 34 1 0 0.837683 6.466676 4.694701 35 1 0 -0.579350 10.398570 4.430516 36 1 0 3.646612 8.420329 6.691225 37 1 0 0.580387 4.667302 9.387215 38 1 0 -0.020264 5.496188 11.383079 39 1 0 -0.652103 6.446663 13.551918 40 1 0 1.175023 10.179332 12.455929 41 1 0 1.809055 9.212600 10.267121 42 1 0 5.278723 8.256717 4.810851 43 1 0 5.595404 6.522623 5.016238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245763 0.000000 3 F 5.951942 5.292156 0.000000 4 O 2.845867 4.923751 4.201594 0.000000 5 H 3.744500 5.126929 4.313125 0.981535 0.000000 6 N 7.596802 7.041671 4.061650 4.797175 4.075639 7 N 5.585352 6.055288 4.040797 2.739845 1.910380 8 N 5.634134 6.204293 2.977264 2.938876 2.485836 9 N 2.562884 5.662772 5.325715 4.204148 5.167983 10 N 9.352175 11.780923 12.254538 11.749488 12.726769 11 C 6.837273 6.570013 4.512775 4.002310 3.132788 12 C 6.900969 6.794396 3.014711 4.231930 3.728385 13 C 4.671505 6.139893 2.757953 2.414677 2.476551 14 C 3.356389 4.910937 2.959368 1.379088 1.913832 15 C 3.719711 3.692192 2.415597 2.485966 2.958840 16 C 3.617525 2.337401 3.602831 2.807140 3.190237 17 C 4.739054 1.344647 3.988954 4.125444 4.396736 18 C 5.669011 2.401964 3.558817 5.043824 5.341536 19 C 5.855283 3.583222 2.339829 4.857228 5.126058 20 C 5.130119 4.058353 1.353602 3.791068 4.065848 21 C 2.869497 4.873881 3.238241 2.400705 3.214714 22 C 1.743802 5.046009 4.663254 2.909004 3.875529 23 C 1.714972 6.074365 7.058856 4.514526 5.441505 24 C 2.543193 6.206874 6.650236 4.946345 5.920676 25 C 3.989221 7.223633 7.696415 6.400978 7.377683 26 C 4.705709 8.068463 9.029877 7.372754 8.335958 27 C 6.079568 9.154461 10.069636 8.703397 9.673070 28 C 6.767535 9.480165 9.958371 9.170686 10.148287 29 C 6.299396 8.779738 8.773013 8.418654 9.386732 30 C 4.984026 7.641790 7.563975 7.034986 8.002534 31 C 8.197073 10.736746 11.212911 10.596757 11.574225 32 H 7.352393 6.862007 5.487129 4.584143 3.633261 33 H 7.406498 7.252946 2.737512 4.923430 4.573397 34 H 3.017603 2.587235 4.482340 2.439896 2.839502 35 H 6.318924 2.661235 4.490210 6.026299 6.368688 36 H 3.733848 5.619410 3.029015 3.327192 4.060500 37 H 2.444684 6.689561 8.096046 5.282430 6.154306 38 H 4.431527 8.051459 9.368705 7.234345 8.165403 39 H 6.775468 9.895682 11.082349 9.497830 10.454984 40 H 7.123143 9.273396 8.913393 9.030821 9.980998 41 H 4.918525 7.250798 6.642674 6.581287 7.521453 42 H 5.267531 6.497721 2.223943 3.351865 3.512626 43 H 4.666367 6.967066 3.798577 2.601305 2.690496 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354973 0.000000 9 N 8.197847 6.630625 6.149569 0.000000 10 N 15.698889 14.237249 13.664986 7.611655 0.000000 11 C 1.353761 1.319045 2.091557 7.830976 15.431858 12 C 1.321300 2.197955 1.339581 7.200880 14.602693 13 C 3.608950 2.433213 1.453655 4.892208 12.323617 14 C 4.483205 2.890348 2.442524 3.774904 11.368313 15 C 4.964650 3.795920 3.315069 3.604336 10.971933 16 C 5.587299 4.289852 4.231852 4.024704 11.128819 17 C 6.168407 5.236086 5.156146 4.838980 11.391478 18 C 6.432259 5.899430 5.522296 5.126728 11.275022 19 C 5.688623 5.399904 4.754810 5.073099 11.463806 20 C 4.802665 4.316071 3.553925 4.522390 11.463282 21 C 5.793028 4.353290 3.768812 2.409290 9.945568 22 C 7.090700 5.402209 5.044679 1.299104 8.870258 23 C 9.187274 7.247389 7.169113 2.303199 7.766204 24 C 9.310108 7.570335 7.251757 1.377652 6.860300 25 C 10.641170 8.983540 8.579161 2.458619 5.385856 26 C 11.817347 10.044927 9.752037 3.743089 4.826391 27 C 13.052276 11.344961 10.983824 4.878465 3.505833 28 C 13.232919 11.694413 11.182809 5.072182 2.591207 29 C 12.202573 10.805748 10.184519 4.219944 3.506285 30 C 10.875454 9.433788 8.845822 2.835791 4.827461 31 C 14.591940 13.098989 12.550722 6.472171 1.157525 32 H 2.150517 2.099984 3.132927 8.589237 16.196311 33 H 2.149184 3.226975 2.128953 7.345735 14.520883 34 H 5.902453 4.280884 4.497677 4.101892 11.203560 35 H 7.464370 6.980938 6.605603 5.585804 11.055576 36 H 6.046561 4.896460 4.044340 2.566710 9.704536 37 H 10.040482 8.017352 8.055470 3.346268 7.734422 38 H 11.857261 9.960684 9.809661 4.102906 5.626908 39 H 13.960186 12.182588 11.890662 5.843230 3.488304 40 H 12.521767 11.278944 10.552413 4.848543 3.489127 41 H 10.100678 8.806553 8.111324 2.457392 5.644127 42 H 3.934453 3.309115 2.068717 4.954255 12.123365 43 H 4.151322 2.778078 2.083240 5.079046 12.379940 11 12 13 14 15 11 C 0.000000 12 C 2.092868 0.000000 13 C 3.481927 2.538637 0.000000 14 C 4.070893 3.611986 1.516217 0.000000 15 C 4.720505 4.144237 2.695929 1.567985 0.000000 16 C 5.116260 5.057343 3.898178 2.589653 1.478400 17 C 5.834398 5.739494 4.984154 3.819870 2.449525 18 C 6.397194 5.871709 5.300958 4.368274 2.816591 19 C 5.874401 4.961616 4.502952 3.884549 2.437620 20 C 4.942427 3.921784 3.176034 2.672439 1.468761 21 C 5.500298 4.800132 2.594261 1.467374 1.580376 22 C 6.623020 6.177014 3.871083 2.617121 2.687375 23 C 8.502916 8.397742 6.064538 4.789397 4.902349 24 C 8.808773 8.382803 6.024594 4.833291 4.740820 25 C 10.211179 9.655213 7.301349 6.185114 5.972736 26 C 11.292238 10.882436 8.499355 7.339256 7.181445 27 C 12.584899 12.072728 9.697262 8.585147 8.355017 28 C 12.902933 12.175659 9.859243 8.844170 8.507659 29 C 11.977595 11.100279 8.855089 7.920845 7.522676 30 C 10.613666 9.797232 7.528444 6.552865 6.197530 31 C 14.299394 13.510970 11.215693 10.236603 9.863052 32 H 1.080589 3.137188 4.464567 4.892111 5.500387 33 H 3.150956 1.079889 2.879944 4.054633 4.431516 34 H 5.195474 5.483849 4.174844 2.766733 2.218505 35 H 7.453096 6.918802 6.345326 5.377943 3.813678 36 H 5.973240 4.902683 2.750859 2.174935 2.208851 37 H 9.268188 9.315244 7.001971 5.728551 5.882066 38 H 11.217607 11.003687 8.618568 7.404151 7.350113 39 H 13.432604 13.013966 10.621294 9.482140 9.287261 40 H 12.407920 11.373736 9.223740 8.393305 7.924280 41 H 9.942465 8.981388 6.797539 5.919189 5.502527 42 H 4.148705 2.668296 1.085134 2.174779 2.907750 43 H 3.892973 3.180753 1.092710 2.117056 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344238 0.000000 18 C 2.411880 1.446141 0.000000 19 C 2.772565 2.378439 1.349006 0.000000 20 C 2.436824 2.723939 2.345387 1.333447 0.000000 21 C 2.638998 3.742993 4.083562 3.662191 2.647696 22 C 3.118529 4.179452 4.711552 4.633944 3.879999 23 C 4.785102 5.670596 6.419870 6.697464 6.157716 24 C 4.862020 5.630226 6.080619 6.236752 5.774421 25 C 6.107269 6.701709 6.966560 7.141348 6.828275 26 C 7.154995 7.721499 8.096307 8.395817 8.118207 27 C 8.359977 8.825214 9.067500 9.361579 9.174533 28 C 8.658083 9.038428 9.058822 9.245261 9.130499 29 C 7.822509 8.191505 8.070483 8.128100 8.011345 30 C 6.521102 6.991155 6.966639 7.000708 6.782347 31 C 10.017557 10.326209 10.263278 10.451538 10.406069 32 H 5.663691 6.312833 7.000896 6.629861 5.798554 33 H 5.513569 6.102998 5.986168 4.899035 3.914118 34 H 1.081342 2.108003 3.394889 3.853740 3.427199 35 H 3.307615 2.181854 1.088656 2.160203 3.324110 36 H 3.477846 4.397167 4.403685 3.725830 2.718625 37 H 5.620928 6.456257 7.292672 7.671442 7.171157 38 H 7.190097 7.817198 8.373509 8.753997 8.426261 39 H 9.207083 9.664517 9.977514 10.338912 10.161287 40 H 8.326577 8.617486 8.319819 8.282372 8.232020 41 H 5.995524 6.454979 6.287562 6.172072 5.937214 42 H 4.304651 5.236399 5.258220 4.251639 2.951453 43 H 4.680549 5.870343 6.284347 5.535385 4.205929 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975519 4.405998 3.776838 2.419854 28 C 7.447337 6.306966 5.211373 4.269111 2.794649 29 C 6.478525 5.512633 4.953627 3.762258 2.420058 30 C 5.120029 4.128586 3.772886 2.484439 1.398628 31 C 8.822946 7.722898 6.621439 5.702782 4.228331 32 H 6.331513 7.342499 9.050889 9.478831 10.911693 33 H 5.010701 6.458496 8.787008 8.609271 9.786043 34 H 2.952390 3.073177 4.322040 4.697073 6.031801 35 H 4.930176 5.374210 6.847946 6.425705 7.132439 36 H 1.084756 2.125566 4.475302 3.907851 4.939748 37 H 4.931713 3.482991 1.079533 2.208829 2.944550 38 H 6.307002 4.852673 2.724091 2.737089 2.160561 39 H 8.228584 6.869502 5.064283 4.650165 3.402000 40 H 6.932062 6.144216 5.894671 4.629253 3.402384 41 H 4.457879 3.726131 4.039133 2.673898 2.143534 42 H 2.759948 4.148504 6.475226 6.207025 7.351414 43 H 3.058083 4.073733 6.035765 6.087739 7.361553 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421101 1.397462 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716906 2.452469 1.433682 2.452539 3.717616 32 H 11.926154 13.247696 13.643728 12.776347 11.401923 33 H 11.074122 12.194468 12.175065 11.023364 9.775621 34 H 6.937175 8.214155 8.682745 7.986847 6.666696 35 H 8.197585 9.056003 8.980194 8.024001 7.046136 36 H 6.270648 7.329698 7.304771 6.205581 4.916429 37 H 2.911666 4.247242 5.289120 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144392 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403056 2.154160 1.083850 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631886 9.740229 9.747587 8.640784 7.374766 43 H 8.487629 9.693488 9.917311 8.980473 7.666599 31 32 33 34 35 31 C 0.000000 32 H 15.054403 0.000000 33 H 13.461857 4.166399 0.000000 34 H 10.073038 5.610074 6.085680 0.000000 35 H 10.098998 8.022962 6.978798 4.187788 0.000000 36 H 8.618840 6.900887 4.882277 3.961432 5.184881 37 H 6.628395 9.737023 9.759638 5.032260 7.665591 38 H 4.579110 11.772883 11.295707 6.812659 8.525494 39 H 2.673604 14.052532 13.176731 8.981657 9.940967 40 H 2.673769 13.255209 11.196405 8.610126 8.217855 41 H 4.593547 10.782940 8.885392 6.287728 6.416928 42 H 11.050120 5.198660 2.576491 4.789632 6.248937 43 H 11.272750 4.796780 3.545913 4.768901 7.313934 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634009 2.243057 0.000000 39 H 8.333272 4.693602 2.450813 0.000000 40 H 6.514189 6.336645 4.950915 4.297953 0.000000 41 H 4.097724 4.789947 4.289929 4.949505 2.475368 42 H 2.495268 7.476722 8.882228 10.717148 8.887296 43 H 3.194473 6.906377 8.551372 10.578040 9.394695 41 42 43 41 H 0.000000 42 H 6.536298 0.000000 43 H 7.010291 1.774698 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): 0.3202109 0.0637645 0.0616382 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 2859.4091639070 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000048 0.000041 -0.000027 Rot= 1.000000 -0.000001 0.000001 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1272. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 2418 2028. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2753 1236. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000000958 0.000000238 -0.000000509 2 9 0.000000441 0.000001795 -0.000000558 3 9 0.000001196 -0.000000035 0.000000711 4 8 -0.000000786 0.000000098 0.000000071 5 1 -0.000000221 -0.000000024 -0.000000311 6 7 0.000000789 -0.000000302 0.000000399 7 7 0.000000299 -0.000000152 -0.000000167 8 7 0.000000526 -0.000000127 0.000000301 9 7 -0.000000390 -0.000000381 -0.000000196 10 7 -0.000000307 -0.000001286 -0.000001437 11 6 0.000000122 -0.000000160 0.000000067 12 6 0.000001007 -0.000000427 0.000001127 13 6 0.000000045 -0.000000712 0.000000588 14 6 -0.000000027 0.000000120 -0.000000161 15 6 0.000000515 0.000000127 -0.000000242 16 6 0.000000294 0.000000800 -0.000000098 17 6 0.000000935 0.000001845 -0.000000065 18 6 0.000001240 0.000000827 0.000000103 19 6 0.000001448 0.000000690 0.000000386 20 6 0.000001274 0.000000649 0.000000382 21 6 0.000000274 -0.000000653 0.000000822 22 6 -0.000000310 0.000000076 -0.000000247 23 6 -0.000001123 0.000000072 -0.000000447 24 6 -0.000000771 -0.000000109 -0.000000303 25 6 -0.000000738 -0.000000200 -0.000000216 26 6 -0.000001151 -0.000000045 -0.000000487 27 6 -0.000001040 -0.000000069 -0.000000633 28 6 -0.000000783 -0.000000631 -0.000000145 29 6 -0.000000269 -0.000000623 0.000000103 30 6 -0.000000249 -0.000000474 0.000000033 31 6 -0.000000940 0.000000421 0.000001298 32 1 0.000000240 0.000000368 -0.000000150 33 1 0.000001217 -0.000000614 0.000000728 34 1 -0.000000073 0.000000896 -0.000000437 35 1 0.000001581 0.000001733 0.000000122 36 1 0.000000471 -0.000000521 0.000000253 37 1 -0.000001585 0.000000069 -0.000000796 38 1 -0.000001587 -0.000000060 -0.000000774 39 1 -0.000001549 -0.000000179 -0.000000650 40 1 0.000000171 -0.000000613 0.000000336 41 1 0.000000129 -0.000000449 0.000000261 42 1 0.000000675 -0.000000913 0.000000627 43 1 -0.000000032 -0.000001064 0.000000313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001845 RMS 0.000000701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001567 RMS 0.000000136 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 25 26 29 DE= -6.55D-11 DEPred=-5.38D-11 R= 1.22D+00 Trust test= 1.22D+00 RLast= 1.77D-04 DXMaxT set to 3.00D-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 1 0 1 0 Eigenvalues --- 0.00050 0.00201 0.00286 0.00469 0.01021 Eigenvalues --- 0.01262 0.01482 0.01529 0.01558 0.01804 Eigenvalues --- 0.01855 0.01898 0.01926 0.02048 0.02098 Eigenvalues --- 0.02119 0.02170 0.02178 0.02206 0.02213 Eigenvalues --- 0.02231 0.02236 0.02244 0.02253 0.02373 Eigenvalues --- 0.02428 0.02468 0.02531 0.02580 0.02613 Eigenvalues --- 0.02850 0.03539 0.04312 0.04824 0.05351 Eigenvalues --- 0.05690 0.05758 0.05949 0.06522 0.07276 Eigenvalues --- 0.08485 0.08657 0.09249 0.10053 0.12440 Eigenvalues --- 0.13012 0.15038 0.15770 0.15876 0.15966 Eigenvalues --- 0.16000 0.16003 0.16011 0.16020 0.16137 Eigenvalues --- 0.16477 0.17817 0.19319 0.20437 0.21165 Eigenvalues --- 0.22005 0.22315 0.22837 0.22957 0.23905 Eigenvalues --- 0.23989 0.24223 0.24327 0.24421 0.24988 Eigenvalues --- 0.25056 0.25776 0.25943 0.26400 0.28073 Eigenvalues --- 0.29142 0.30056 0.30586 0.31692 0.32513 Eigenvalues --- 0.33236 0.33761 0.34392 0.35002 0.35090 Eigenvalues --- 0.35277 0.35327 0.35404 0.35414 0.35476 Eigenvalues --- 0.35505 0.35608 0.35749 0.35836 0.35955 Eigenvalues --- 0.35999 0.36439 0.36716 0.40428 0.42206 Eigenvalues --- 0.42757 0.44062 0.44416 0.46051 0.46323 Eigenvalues --- 0.46932 0.47840 0.48277 0.49256 0.49947 Eigenvalues --- 0.50517 0.51109 0.51856 0.52388 0.53686 Eigenvalues --- 0.54821 0.56423 0.57090 0.58765 0.60990 Eigenvalues --- 0.65003 0.68451 1.39287 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-7.31312273D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.96331 0.03669 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001382 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.24083 0.00000 -0.00000 -0.00000 -0.00000 3.24083 R3 2.54101 0.00000 -0.00000 0.00000 0.00000 2.54101 R4 2.55794 -0.00000 0.00000 0.00000 0.00000 2.55794 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60610 0.00000 -0.00000 -0.00000 -0.00000 2.60610 R7 2.55824 -0.00000 -0.00000 0.00000 0.00000 2.55824 R8 2.49689 0.00000 -0.00000 0.00000 0.00000 2.49689 R9 2.56053 0.00000 -0.00000 0.00000 0.00000 2.56053 R10 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53144 -0.00000 0.00000 -0.00000 -0.00000 2.53144 R12 2.74701 0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 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2.12019 A59 2.08866 0.00000 -0.00000 0.00000 0.00000 2.08866 A60 2.07433 0.00000 0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 -0.00000 -0.00000 0.00000 0.00000 2.10874 A62 2.10157 0.00000 0.00000 0.00000 0.00000 2.10157 A63 2.07288 0.00000 0.00000 -0.00000 -0.00000 2.07288 A64 2.09030 0.00000 -0.00000 0.00000 0.00000 2.09030 A65 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A66 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A67 2.09399 -0.00000 0.00000 -0.00000 -0.00000 2.09399 A68 2.09391 0.00000 -0.00000 0.00000 0.00000 2.09391 A69 2.09528 -0.00000 0.00000 -0.00000 -0.00000 2.09528 A70 2.09018 0.00000 -0.00000 0.00000 0.00000 2.09018 A71 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A72 2.09932 -0.00000 0.00000 -0.00000 -0.00000 2.09932 A73 2.10883 -0.00000 -0.00000 0.00000 0.00000 2.10883 A74 2.07645 0.00000 -0.00000 0.00000 0.00000 2.07645 A75 2.09791 -0.00000 0.00000 -0.00000 -0.00000 2.09791 A76 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 A77 3.14184 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0.00025 D91 0.00010 -0.00000 -0.00000 0.00000 -0.00000 0.00010 D92 -3.14133 -0.00000 -0.00000 0.00000 -0.00000 -3.14133 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00009 D95 0.00014 -0.00000 0.00000 -0.00000 0.00000 0.00014 D96 -3.14151 0.00000 0.00000 -0.00000 0.00000 -3.14151 D97 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D100 -0.00026 0.00000 0.00000 -0.00000 0.00000 -0.00026 D101 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14158 0.00000 0.00000 -0.00000 0.00000 3.14158 D104 0.00019 0.00000 0.00000 -0.00000 0.00000 0.00019 D105 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 -0.00000 0.00000 0.00000 3.14151 D108 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 -0.00000 0.00000 0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 0.00000 -0.00000 0.00000 -0.00000 3.14148 D112 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-8.569299D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732979 5.276219 7.319065 2 9 0 -1.124207 7.878400 3.771769 3 9 0 3.834148 9.718470 3.960918 4 8 0 3.139141 5.677426 4.877611 5 1 0 3.376317 5.429711 3.957940 6 7 0 5.318626 7.406527 0.969553 7 7 0 4.495081 6.001984 2.519042 8 7 0 4.997055 7.113103 3.110135 9 7 0 2.016963 7.547543 8.471808 10 7 0 -0.448113 9.374176 15.437732 11 6 0 4.708255 6.228175 1.237140 12 6 0 5.478273 7.936427 2.169367 13 6 0 4.934059 7.260092 4.554966 14 6 0 3.530426 6.987304 5.059262 15 6 0 2.380806 8.044516 4.920494 16 6 0 1.044590 7.520266 4.566442 17 6 0 0.090861 8.347821 4.105429 18 6 0 0.283461 9.778354 4.193766 19 6 0 1.558930 10.217525 4.182563 20 6 0 2.589594 9.395872 4.384300 21 6 0 3.039577 7.615156 6.291356 22 6 0 2.290477 6.927913 7.363241 23 6 0 1.089998 5.482136 8.895549 24 6 0 1.333195 6.743671 9.357345 25 6 0 0.942605 7.293541 10.668634 26 6 0 0.246644 6.522432 11.606425 27 6 0 -0.113167 7.052118 12.832601 28 6 0 0.221112 8.374174 13.142850 29 6 0 0.916091 9.154769 12.215179 30 6 0 1.270775 8.614326 10.991111 31 6 0 -0.149263 8.927522 14.412525 32 1 0 4.413398 5.519027 0.476981 33 1 0 5.925111 8.892312 2.399102 34 1 0 0.837684 6.466683 4.694712 35 1 0 -0.579340 10.398581 4.430546 36 1 0 3.646628 8.420320 6.691226 37 1 0 0.580413 4.667292 9.387224 38 1 0 -0.020254 5.496184 11.383081 39 1 0 -0.652105 6.446663 13.551914 40 1 0 1.174999 10.179340 12.455915 41 1 0 1.809044 9.212603 10.267113 42 1 0 5.278729 8.256709 4.810844 43 1 0 5.595405 6.522613 5.016227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245776 0.000000 3 F 5.951946 5.292157 0.000000 4 O 2.845866 4.923750 4.201595 0.000000 5 H 3.744500 5.126935 4.313128 0.981535 0.000000 6 N 7.596800 7.041674 4.061652 4.797173 4.075637 7 N 5.585353 6.055301 4.040805 2.739847 1.910381 8 N 5.634131 6.204297 2.977268 2.938876 2.485835 9 N 2.562884 5.662753 5.325712 4.204149 5.167984 10 N 9.352175 11.780880 12.254532 11.749490 12.726771 11 C 6.837273 6.570023 4.512781 4.002309 3.132787 12 C 6.900965 6.794395 3.014711 4.231928 3.728382 13 C 4.671500 6.139894 2.757956 2.414677 2.476549 14 C 3.356388 4.910936 2.959370 1.379088 1.913833 15 C 3.719717 3.692192 2.415598 2.485966 2.958844 16 C 3.617536 2.337401 3.602832 2.807139 3.190243 17 C 4.739066 1.344647 3.988955 4.125443 4.396742 18 C 5.669022 2.401965 3.558818 5.043824 5.341542 19 C 5.855293 3.583222 2.339829 4.857228 5.126063 20 C 5.130125 4.058353 1.353602 3.791069 4.065852 21 C 2.869497 4.873880 3.238242 2.400705 3.214715 22 C 1.743802 5.046005 4.663254 2.909004 3.875531 23 C 1.714972 6.074364 7.058857 4.514526 5.441506 24 C 2.543193 6.206858 6.650234 4.946346 5.920677 25 C 3.989221 7.223608 7.696412 6.400979 7.377684 26 C 4.705709 8.068440 9.029874 7.372755 8.335960 27 C 6.079568 9.154431 10.069632 8.703398 9.673071 28 C 6.767535 9.480128 9.958365 9.170688 10.148288 29 C 6.299396 8.779698 8.773006 8.418656 9.386734 30 C 4.984026 7.641755 7.563969 7.034988 8.002536 31 C 8.197074 10.736705 11.212905 10.596759 11.574227 32 H 7.352395 6.862022 5.487137 4.584143 3.633261 33 H 7.406494 7.252939 2.737505 4.923428 4.573395 34 H 3.017613 2.587235 4.482341 2.439894 2.839508 35 H 6.318937 2.661236 4.490209 6.026299 6.368693 36 H 3.733846 5.619410 3.029016 3.327193 4.060500 37 H 2.444684 6.689565 8.096048 5.282429 6.154306 38 H 4.431527 8.051443 9.368704 7.234346 8.165405 39 H 6.775468 9.895654 11.082345 9.497831 10.454985 40 H 7.123143 9.273351 8.913385 9.030823 9.981000 41 H 4.918525 7.250761 6.642668 6.581288 7.521454 42 H 5.267526 6.497721 2.223945 3.351865 3.512625 43 H 4.666358 6.967067 3.798579 2.601306 2.690494 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354973 0.000000 9 N 8.197846 6.630629 6.149571 0.000000 10 N 15.698889 14.237254 13.664991 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830977 15.431859 12 C 1.321300 2.197955 1.339581 7.200879 14.602695 13 C 3.608950 2.433212 1.453655 4.892211 12.323625 14 C 4.483204 2.890351 2.442524 3.774905 11.368315 15 C 4.964650 3.795928 3.315070 3.604330 10.971922 16 C 5.587301 4.289862 4.231855 4.024691 11.128795 17 C 6.168409 5.236098 5.156150 4.838964 11.391443 18 C 6.432262 5.899441 5.522299 5.126713 11.274986 19 C 5.688625 5.399914 4.754813 5.073088 11.463782 20 C 4.802666 4.316080 3.553928 4.522383 11.463267 21 C 5.793028 4.353293 3.768812 2.409291 9.945569 22 C 7.090699 5.402212 5.044679 1.299104 8.870258 23 C 9.187273 7.247391 7.169112 2.303199 7.766204 24 C 9.310107 7.570338 7.251758 1.377652 6.860300 25 C 10.641169 8.983543 8.579163 2.458619 5.385856 26 C 11.817346 10.044930 9.752039 3.743088 4.826391 27 C 13.052275 11.344965 10.983826 4.878465 3.505831 28 C 13.232919 11.694417 11.182813 5.072183 2.591206 29 C 12.202572 10.805753 10.184523 4.219944 3.506286 30 C 10.875454 9.433792 8.845825 2.835791 4.827462 31 C 14.591940 13.098993 12.550726 6.472171 1.157524 32 H 2.150517 2.099984 3.132927 8.589239 16.196312 33 H 2.149184 3.226975 2.128953 7.345733 14.520884 34 H 5.902454 4.280893 4.497679 4.101879 11.203538 35 H 7.464372 6.980950 6.605607 5.585786 11.055531 36 H 6.046560 4.896462 4.044340 2.566714 9.704541 37 H 10.040480 8.017353 8.055468 3.346268 7.734422 38 H 11.857260 9.960686 9.809662 4.102906 5.626907 39 H 13.960185 12.182591 11.890665 5.843230 3.488303 40 H 12.521766 11.278948 10.552418 4.848543 3.489128 41 H 10.100677 8.806558 8.111328 2.457392 5.644127 42 H 3.934453 3.309115 2.068717 4.954259 12.123374 43 H 4.151322 2.778074 2.083240 5.079052 12.379956 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481926 2.538637 0.000000 14 C 4.070894 3.611985 1.516217 0.000000 15 C 4.720510 4.144235 2.695929 1.567985 0.000000 16 C 5.116268 5.057342 3.898179 2.589653 1.478400 17 C 5.834407 5.739493 4.984155 3.819870 2.449525 18 C 6.397203 5.871708 5.300959 4.368274 2.816590 19 C 5.874409 4.961614 4.502954 3.884549 2.437620 20 C 4.942433 3.921782 3.176036 2.672440 1.468761 21 C 5.500300 4.800130 2.594260 1.467374 1.580376 22 C 6.623021 6.177012 3.871083 2.617121 2.687374 23 C 8.502917 8.397739 6.064536 4.789397 4.902350 24 C 8.808774 8.382802 6.024596 4.833291 4.740815 25 C 10.211180 9.655212 7.301353 6.185115 5.972729 26 C 11.292238 10.882435 8.499358 7.339256 7.181439 27 C 12.584900 12.072728 9.697267 8.585148 8.355010 28 C 12.902934 12.175660 9.859250 8.844171 8.507649 29 C 11.977596 11.100279 8.855097 7.920846 7.522664 30 C 10.613668 9.797232 7.528450 6.552866 6.197519 31 C 14.299396 13.510971 11.215701 10.236605 9.863041 32 H 1.080589 3.137188 4.464567 4.892113 5.500394 33 H 3.150956 1.079889 2.879944 4.054630 4.431510 34 H 5.195480 5.483847 4.174844 2.766732 2.218505 35 H 7.453106 6.918801 6.345326 5.377943 3.813678 36 H 5.973241 4.902681 2.750857 2.174935 2.208851 37 H 9.268188 9.315242 7.001969 5.728550 5.882069 38 H 11.217608 11.003686 8.618570 7.404151 7.350110 39 H 13.432604 13.013966 10.621298 9.482141 9.287254 40 H 12.407921 11.373737 9.223748 8.393307 7.924267 41 H 9.942467 8.981389 6.797546 5.919191 5.502514 42 H 4.148706 2.668296 1.085134 2.174779 2.907749 43 H 3.892972 3.180755 1.092710 2.117057 3.557949 16 17 18 19 20 16 C 0.000000 17 C 1.344238 0.000000 18 C 2.411879 1.446141 0.000000 19 C 2.772565 2.378439 1.349006 0.000000 20 C 2.436824 2.723939 2.345387 1.333446 0.000000 21 C 2.638997 3.742993 4.083562 3.662192 2.647697 22 C 3.118526 4.179448 4.711549 4.633943 3.879999 23 C 4.785102 5.670597 6.419871 6.697466 6.157718 24 C 4.862010 5.630214 6.080607 6.236745 5.774417 25 C 6.107253 6.701688 6.966539 7.141335 6.828267 26 C 7.154981 7.721480 8.096289 8.395806 8.118200 27 C 8.359961 8.825191 9.067477 9.361564 9.174524 28 C 8.658063 9.038398 9.058792 9.245240 9.130486 29 C 7.822486 8.191472 8.070449 8.128076 8.011330 30 C 6.521081 6.991125 6.966609 7.000687 6.782334 31 C 10.017534 10.326177 10.263244 10.451514 10.406055 32 H 5.663702 6.312847 7.000909 6.629872 5.798562 33 H 5.513562 6.102991 5.986159 4.899027 3.914110 34 H 1.081342 2.108003 3.394889 3.853740 3.427200 35 H 3.307614 2.181855 1.088657 2.160203 3.324110 36 H 3.477845 4.397167 4.403686 3.725831 2.718627 37 H 5.620930 6.456261 7.292677 7.671446 7.171160 38 H 7.190088 7.817186 8.373498 8.753991 8.426258 39 H 9.207068 9.664495 9.977493 10.338898 10.161279 40 H 8.326551 8.617449 8.319779 8.282344 8.232003 41 H 5.995501 6.454947 6.287528 6.172048 5.937199 42 H 4.304650 5.236400 5.258221 4.251640 2.951454 43 H 4.680549 5.870344 6.284348 5.535386 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975519 4.405999 3.776838 2.419854 28 C 7.447337 6.306966 5.211373 4.269112 2.794650 29 C 6.478525 5.512633 4.953627 3.762258 2.420058 30 C 5.120029 4.128586 3.772886 2.484439 1.398628 31 C 8.822947 7.722898 6.621440 5.702782 4.228332 32 H 6.331516 7.342502 9.050891 9.478833 10.911695 33 H 5.010697 6.458492 8.787005 8.609269 9.786041 34 H 2.952388 3.073172 4.322039 4.697063 6.031786 35 H 4.930175 5.374206 6.847947 6.425691 7.132414 36 H 1.084757 2.125566 4.475301 3.907853 4.939752 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307002 4.852673 2.724091 2.737089 2.160561 39 H 8.228584 6.869502 5.064284 4.650165 3.402000 40 H 6.932062 6.144216 5.894671 4.629252 3.402384 41 H 4.457880 3.726131 4.039133 2.673898 2.143534 42 H 2.759947 4.148503 6.475224 6.207027 7.351419 43 H 3.058081 4.073733 6.035762 6.087743 7.361561 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433682 2.452539 3.717616 32 H 11.926156 13.247698 13.643730 12.776348 11.401924 33 H 11.074120 12.194467 12.175065 11.023364 9.775620 34 H 6.937162 8.214139 8.682725 7.986826 6.666677 35 H 8.197563 9.055974 8.980156 8.023958 7.046099 36 H 6.270651 7.329702 7.304775 6.205587 4.916435 37 H 2.911666 4.247243 5.289121 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397529 39 H 2.144392 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403055 2.154160 1.083850 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631889 9.740234 9.747594 8.640792 7.374773 43 H 8.487636 9.693497 9.917324 8.980487 7.666611 31 32 33 34 35 31 C 0.000000 32 H 15.054404 0.000000 33 H 13.461857 4.166399 0.000000 34 H 10.073017 5.610084 6.085674 0.000000 35 H 10.098955 8.022976 6.978789 4.187788 0.000000 36 H 8.618845 6.900889 4.882273 3.961431 5.184882 37 H 6.628396 9.737025 9.759634 5.032262 7.665596 38 H 4.579111 11.772884 11.295705 6.812650 8.525481 39 H 2.673604 14.052533 13.176729 8.981642 9.940941 40 H 2.673769 13.255210 11.196405 8.610103 8.217805 41 H 4.593547 10.782942 8.885392 6.287707 6.416887 42 H 11.050128 5.198661 2.576491 4.789631 6.248937 43 H 11.272764 4.796778 3.545917 4.768901 7.313934 36 37 38 39 40 36 H 0.000000 37 H 5.545746 0.000000 38 H 6.634011 2.243058 0.000000 39 H 8.333275 4.693603 2.450813 0.000000 40 H 6.514195 6.336645 4.950915 4.297953 0.000000 41 H 4.097730 4.789947 4.289929 4.949505 2.475368 42 H 2.495267 7.476719 8.882230 10.717152 8.887306 43 H 3.194471 6.906372 8.551375 10.578048 9.394711 41 42 43 41 H 0.000000 42 H 6.536307 0.000000 43 H 7.010305 1.774698 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): 0.3202113 0.0637646 0.0616382 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 2859.4093249569 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000008 -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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 256. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2163 361. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 256. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2101 1820. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 A.U. after 3 cycles NFock= 3 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 -0.000000937 0.000000293 -0.000000538 2 9 0.000000411 0.000001833 -0.000000558 3 9 0.000001261 -0.000000093 0.000000709 4 8 -0.000000736 -0.000000014 0.000000078 5 1 -0.000000253 0.000000075 -0.000000307 6 7 0.000000811 -0.000000367 0.000000562 7 7 0.000000053 -0.000000268 -0.000000084 8 7 0.000000486 -0.000000277 0.000000369 9 7 -0.000000281 -0.000000317 -0.000000141 10 7 -0.000000534 -0.000000769 -0.000000461 11 6 0.000000360 0.000000122 0.000000011 12 6 0.000000956 -0.000000314 0.000000694 13 6 0.000000187 -0.000000739 0.000000593 14 6 0.000000050 0.000000262 -0.000000042 15 6 0.000000260 0.000000050 -0.000000276 16 6 0.000000444 0.000000768 -0.000000094 17 6 0.000001031 0.000001732 -0.000000086 18 6 0.000001094 0.000000901 0.000000110 19 6 0.000001490 0.000000860 0.000000407 20 6 0.000001375 0.000000372 0.000000440 21 6 0.000000172 -0.000000586 0.000000747 22 6 -0.000000290 0.000000026 -0.000000306 23 6 -0.000001289 -0.000000013 -0.000000444 24 6 -0.000000671 -0.000000141 -0.000000308 25 6 -0.000000769 -0.000000259 -0.000000202 26 6 -0.000001247 -0.000000104 -0.000000392 27 6 -0.000001101 -0.000000273 -0.000000682 28 6 -0.000000686 -0.000000454 -0.000000207 29 6 -0.000000190 -0.000000614 0.000000015 30 6 -0.000000214 -0.000000268 0.000000116 31 6 -0.000000746 -0.000000212 0.000000341 32 1 0.000000224 0.000000345 -0.000000057 33 1 0.000001251 -0.000000646 0.000000769 34 1 -0.000000061 0.000001008 -0.000000425 35 1 0.000001555 0.000001681 0.000000078 36 1 0.000000428 -0.000000581 0.000000228 37 1 -0.000001599 0.000000119 -0.000000806 38 1 -0.000001576 0.000000012 -0.000000760 39 1 -0.000001542 -0.000000170 -0.000000657 40 1 0.000000182 -0.000000619 0.000000333 41 1 0.000000107 -0.000000478 0.000000289 42 1 0.000000659 -0.000000878 0.000000615 43 1 -0.000000123 -0.000001006 0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001833 RMS 0.000000671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000444 RMS 0.000000080 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 25 26 28 30 DE= -3.55D-11 DEPred=-8.57D-12 R= 4.14D+00 Trust test= 4.14D+00 RLast= 4.57D-05 DXMaxT set to 3.00D-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 1 0 1 0 Eigenvalues --- 0.00055 0.00207 0.00346 0.00483 0.00994 Eigenvalues --- 0.01242 0.01461 0.01494 0.01536 0.01811 Eigenvalues --- 0.01851 0.01904 0.01939 0.02051 0.02098 Eigenvalues --- 0.02120 0.02170 0.02178 0.02184 0.02209 Eigenvalues --- 0.02219 0.02231 0.02236 0.02250 0.02381 Eigenvalues --- 0.02436 0.02490 0.02530 0.02585 0.02610 Eigenvalues --- 0.02839 0.03526 0.04205 0.04905 0.05312 Eigenvalues --- 0.05669 0.05750 0.05962 0.06543 0.07300 Eigenvalues --- 0.08040 0.08641 0.09107 0.09977 0.12447 Eigenvalues --- 0.12947 0.14744 0.15768 0.15872 0.15943 Eigenvalues --- 0.15985 0.16001 0.16005 0.16012 0.16141 Eigenvalues --- 0.16420 0.17731 0.19451 0.20436 0.21178 Eigenvalues --- 0.22012 0.22297 0.22842 0.22942 0.23911 Eigenvalues --- 0.24054 0.24083 0.24388 0.24444 0.24974 Eigenvalues --- 0.25065 0.25766 0.25870 0.26432 0.28446 Eigenvalues --- 0.29266 0.29941 0.30777 0.31838 0.32491 Eigenvalues --- 0.33204 0.33860 0.34382 0.35001 0.35101 Eigenvalues --- 0.35245 0.35331 0.35407 0.35416 0.35475 Eigenvalues --- 0.35507 0.35606 0.35753 0.35827 0.35965 Eigenvalues --- 0.36031 0.36447 0.36665 0.40396 0.42234 Eigenvalues --- 0.42758 0.43446 0.44273 0.46014 0.46436 Eigenvalues --- 0.46932 0.47896 0.48271 0.49445 0.50113 Eigenvalues --- 0.50564 0.51363 0.52194 0.52525 0.53824 Eigenvalues --- 0.55130 0.56417 0.57627 0.59089 0.60858 Eigenvalues --- 0.65012 0.67647 1.29491 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-5.51805599D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.48082340D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003460 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.24083 0.00000 0.00000 0.00000 0.00000 3.24083 R3 2.54101 0.00000 0.00000 0.00000 0.00000 2.54101 R4 2.55794 -0.00000 0.00000 0.00000 0.00000 2.55794 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60610 0.00000 0.00000 0.00000 0.00000 2.60610 R7 2.55824 -0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53144 0.00000 0.00000 -0.00000 -0.00000 2.53144 R12 2.74701 0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60338 0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 -0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 0.00000 0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 -0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06492 -0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96306 -0.00000 0.00000 -0.00000 -0.00000 2.96306 R22 2.77293 -0.00000 0.00000 -0.00000 -0.00000 2.77293 R23 2.79377 -0.00000 0.00000 -0.00000 -0.00000 2.79377 R24 2.77556 0.00000 0.00000 0.00000 0.00000 2.77556 R25 2.98648 0.00000 0.00000 0.00000 0.00000 2.98648 R26 2.54024 0.00000 0.00000 -0.00000 -0.00000 2.54024 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73281 -0.00000 0.00000 -0.00000 -0.00000 2.73281 R29 2.54925 0.00000 0.00000 0.00000 0.00000 2.54925 R30 2.05726 0.00000 0.00000 0.00000 0.00000 2.05726 R31 2.51985 0.00000 0.00000 0.00000 0.00000 2.51985 R32 2.79168 -0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 0.00000 0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 -0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R41 2.64280 0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 0.00000 -0.00000 -0.00000 2.64082 R44 2.70927 0.00000 0.00000 0.00000 0.00000 2.70927 R45 2.61590 -0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 0.00000 0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 -0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79678 0.00000 0.00000 0.00000 0.00000 1.79678 A4 1.79616 0.00000 0.00000 0.00000 0.00000 1.79616 A5 1.90786 -0.00000 0.00000 -0.00000 -0.00000 1.90786 A6 2.09492 0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 -0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A9 1.99789 -0.00000 0.00000 -0.00000 -0.00000 1.99789 A10 2.15941 -0.00000 0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 -0.00000 0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93105 0.00000 0.00000 0.00000 0.00000 1.93105 A16 1.88965 -0.00000 0.00000 0.00000 0.00000 1.88965 A17 1.90190 -0.00000 0.00000 -0.00000 -0.00000 1.90190 A18 1.96151 -0.00000 0.00000 0.00000 0.00000 1.96151 A19 1.87389 -0.00000 0.00000 0.00000 0.00000 1.87389 A20 1.90506 0.00000 0.00000 -0.00000 -0.00000 1.90506 A21 1.97114 0.00000 0.00000 -0.00000 -0.00000 1.97114 A22 2.00505 -0.00000 0.00000 -0.00000 -0.00000 2.00505 A23 2.00655 -0.00000 0.00000 -0.00000 -0.00000 2.00655 A24 2.12704 0.00000 0.00000 0.00000 0.00000 2.12704 A25 2.10826 -0.00000 0.00000 -0.00000 -0.00000 2.10826 A26 2.03172 -0.00000 0.00000 -0.00000 -0.00000 2.03171 A27 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A28 1.94692 0.00000 0.00000 0.00000 0.00000 1.94692 A29 2.08076 -0.00000 0.00000 0.00000 0.00000 2.08076 A30 2.10294 0.00000 0.00000 -0.00000 -0.00000 2.10293 A31 2.10028 0.00000 0.00000 -0.00000 -0.00000 2.10028 A32 2.08293 -0.00000 0.00000 -0.00000 -0.00000 2.08293 A33 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10750 -0.00000 0.00000 -0.00000 -0.00000 2.10750 A35 2.07241 -0.00000 0.00000 0.00000 0.00000 2.07241 A36 2.08696 0.00000 0.00000 -0.00000 -0.00000 2.08696 A37 2.03471 -0.00000 0.00000 0.00000 0.00000 2.03471 A38 2.06156 0.00000 0.00000 0.00000 0.00000 2.06157 A39 2.17204 -0.00000 0.00000 -0.00000 -0.00000 2.17204 A40 2.12815 0.00000 0.00000 -0.00000 -0.00000 2.12815 A41 2.05348 0.00000 0.00000 -0.00000 -0.00000 2.05348 A42 2.11354 0.00000 0.00000 0.00000 0.00000 2.11354 A43 2.10864 -0.00000 0.00000 0.00000 0.00000 2.10864 A44 2.18929 0.00000 0.00000 0.00000 0.00000 2.18929 A45 2.02630 -0.00000 0.00000 -0.00000 -0.00000 2.02630 A46 2.14647 -0.00000 0.00000 0.00000 0.00000 2.14647 A47 1.92983 0.00000 0.00000 -0.00000 -0.00000 1.92983 A48 1.94078 0.00000 0.00000 0.00000 0.00000 1.94078 A49 1.98896 -0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19489 -0.00000 0.00000 0.00000 0.00000 2.19489 A51 2.09905 0.00000 0.00000 -0.00000 -0.00000 2.09905 A52 1.93382 -0.00000 0.00000 0.00000 0.00000 1.93382 A53 2.10020 0.00000 0.00000 -0.00000 -0.00000 2.10020 A54 2.24914 0.00000 0.00000 0.00000 0.00000 2.24914 A55 1.99344 0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 0.00000 0.00000 -0.00000 -0.00000 2.07771 A57 2.21203 -0.00000 0.00000 0.00000 0.00000 2.21203 A58 2.12019 -0.00000 0.00000 0.00000 0.00000 2.12019 A59 2.08866 0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 0.00000 0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 -0.00000 0.00000 -0.00000 -0.00000 2.10874 A62 2.10157 0.00000 0.00000 -0.00000 -0.00000 2.10157 A63 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 A64 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A65 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A66 2.09412 0.00000 0.00000 -0.00000 -0.00000 2.09412 A67 2.09399 0.00000 0.00000 -0.00000 -0.00000 2.09399 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09528 -0.00000 0.00000 -0.00000 -0.00000 2.09528 A70 2.09018 0.00000 0.00000 0.00000 0.00000 2.09018 A71 2.09368 0.00000 0.00000 -0.00000 -0.00000 2.09368 A72 2.09932 -0.00000 0.00000 0.00000 0.00000 2.09932 A73 2.10883 -0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07645 0.00000 0.00000 -0.00000 -0.00000 2.07645 A75 2.09791 -0.00000 0.00000 0.00000 0.00000 2.09791 A76 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00921 0.00000 0.00000 -0.00000 -0.00000 0.00921 D2 3.12518 -0.00000 0.00000 -0.00000 -0.00000 3.12518 D3 -0.00784 -0.00000 0.00000 -0.00000 -0.00000 -0.00784 D4 3.14003 0.00000 0.00000 0.00001 0.00001 3.14004 D5 -0.81325 -0.00000 0.00000 0.00001 0.00001 -0.81324 D6 1.73355 0.00000 0.00000 0.00001 0.00001 1.73356 D7 2.95454 0.00000 0.00000 0.00001 0.00001 2.95455 D8 -0.00820 -0.00000 0.00000 -0.00000 -0.00000 -0.00820 D9 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D10 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D11 -3.13187 0.00000 0.00000 0.00000 0.00000 -3.13187 D12 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D13 3.12650 0.00000 0.00000 0.00000 0.00000 3.12650 D14 0.00525 0.00000 0.00000 0.00000 0.00000 0.00525 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00506 -0.00000 0.00000 0.00000 0.00000 -0.00506 D17 3.13459 0.00000 0.00000 -0.00000 -0.00000 3.13459 D18 -3.12954 -0.00000 0.00000 -0.00000 -0.00000 -3.12954 D19 0.01011 -0.00000 0.00000 -0.00000 -0.00000 0.01011 D20 -0.87099 -0.00000 0.00000 -0.00001 -0.00001 -0.87100 D21 -3.02767 -0.00000 0.00000 -0.00001 -0.00001 -3.02767 D22 1.18542 0.00000 0.00000 -0.00001 -0.00001 1.18541 D23 2.25195 0.00000 0.00000 -0.00001 -0.00001 2.25194 D24 0.09527 -0.00000 0.00000 -0.00001 -0.00001 0.09527 D25 -1.97483 0.00000 0.00000 -0.00001 -0.00001 -1.97483 D26 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D27 -3.12539 0.00000 0.00000 0.00000 0.00000 -3.12539 D28 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D29 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D30 1.14999 0.00000 0.00000 -0.00000 -0.00000 1.14999 D31 -1.34989 0.00000 0.00000 -0.00000 -0.00000 -1.34989 D32 -2.65844 -0.00000 0.00000 -0.00000 -0.00000 -2.65845 D33 -3.01855 0.00000 0.00000 -0.00000 -0.00000 -3.01855 D34 0.76476 0.00000 0.00000 -0.00000 -0.00000 0.76476 D35 -0.54379 -0.00000 0.00000 -0.00000 -0.00000 -0.54380 D36 -0.92349 0.00000 0.00000 -0.00000 -0.00000 -0.92349 D37 2.85981 0.00000 0.00000 -0.00000 -0.00000 2.85981 D38 1.55126 -0.00000 0.00000 -0.00000 -0.00000 1.55126 D39 -0.03816 -0.00000 0.00000 -0.00000 -0.00000 -0.03817 D40 -2.56369 -0.00000 0.00000 -0.00000 -0.00000 -2.56369 D41 2.45035 0.00000 0.00000 -0.00000 -0.00000 2.45034 D42 -0.07518 0.00000 0.00000 -0.00000 -0.00000 -0.07518 D43 0.10051 -0.00000 0.00000 -0.00000 -0.00000 0.10051 D44 2.67379 0.00000 0.00000 0.00000 0.00000 2.67379 D45 -2.36170 0.00000 0.00000 0.00000 0.00000 -2.36170 D46 0.21158 0.00000 0.00000 0.00000 0.00000 0.21158 D47 -2.85275 -0.00000 0.00000 -0.00000 -0.00000 -2.85275 D48 0.30328 -0.00000 0.00000 -0.00000 -0.00000 0.30328 D49 -0.25741 0.00000 0.00000 0.00000 0.00000 -0.25741 D50 2.89862 -0.00000 0.00000 -0.00000 -0.00000 2.89862 D51 2.32168 0.00000 0.00000 -0.00000 -0.00000 2.32168 D52 -0.80547 0.00000 0.00000 -0.00000 -0.00000 -0.80547 D53 0.03070 0.00000 0.00000 -0.00000 -0.00000 0.03070 D54 3.04229 0.00000 0.00000 0.00000 0.00000 3.04229 D55 -2.52081 -0.00000 0.00000 -0.00000 -0.00000 -2.52081 D56 0.49078 -0.00000 0.00000 -0.00000 -0.00000 0.49078 D57 1.19137 -0.00000 0.00000 -0.00000 -0.00000 1.19137 D58 -2.08022 -0.00000 0.00000 -0.00000 -0.00000 -2.08022 D59 -0.21488 -0.00000 0.00000 -0.00000 -0.00000 -0.21488 D60 -2.56671 -0.00000 0.00000 -0.00000 -0.00000 -2.56671 D61 2.31336 -0.00000 0.00000 -0.00000 -0.00000 2.31336 D62 -0.03847 -0.00000 0.00000 -0.00000 -0.00000 -0.03848 D63 3.13313 -0.00000 0.00000 -0.00000 -0.00000 3.13313 D64 -0.20401 -0.00000 0.00000 -0.00000 -0.00000 -0.20401 D65 -0.02304 -0.00000 0.00000 0.00000 0.00000 -0.02304 D66 2.92301 -0.00000 0.00000 0.00000 0.00000 2.92301 D67 -2.84901 0.00000 0.00000 0.00000 0.00000 -2.84901 D68 0.46869 0.00000 0.00000 0.00000 0.00000 0.46869 D69 0.48420 -0.00000 0.00000 0.00000 0.00000 0.48420 D70 -2.48129 -0.00000 0.00000 -0.00000 -0.00000 -2.48129 D71 -0.25702 0.00000 0.00000 -0.00000 -0.00000 -0.25702 D72 2.69608 0.00000 0.00000 -0.00000 -0.00000 2.69608 D73 2.76701 0.00000 0.00000 0.00000 0.00000 2.76701 D74 -0.24008 0.00000 0.00000 0.00000 0.00000 -0.24008 D75 -0.09115 -0.00000 0.00000 -0.00001 -0.00001 -0.09116 D76 3.02334 -0.00000 0.00000 -0.00001 -0.00001 3.02333 D77 1.24784 -0.00000 0.00000 -0.00001 -0.00001 1.24783 D78 -1.92086 -0.00000 0.00000 -0.00001 -0.00001 -1.92087 D79 -2.68775 -0.00000 0.00000 -0.00001 -0.00001 -2.68776 D80 0.42674 -0.00000 0.00000 -0.00001 -0.00001 0.42673 D81 0.00534 0.00000 0.00000 0.00000 0.00000 0.00534 D82 -3.13558 0.00000 0.00000 0.00001 0.00001 -3.13557 D83 3.13998 -0.00000 0.00000 -0.00001 -0.00001 3.13997 D84 -0.00094 0.00000 0.00000 -0.00000 -0.00000 -0.00094 D85 3.14123 0.00000 0.00000 -0.00004 -0.00004 3.14118 D86 -0.00038 -0.00000 0.00000 -0.00005 -0.00005 -0.00042 D87 -0.00107 -0.00000 0.00000 -0.00005 -0.00005 -0.00112 D88 3.14051 -0.00000 0.00000 -0.00005 -0.00005 3.14046 D89 -3.14150 -0.00000 0.00000 -0.00001 -0.00001 -3.14151 D90 0.00025 -0.00000 0.00000 -0.00001 -0.00001 0.00024 D91 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D92 -3.14133 0.00000 0.00000 -0.00001 -0.00001 -3.14134 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14143 D94 0.00009 0.00000 0.00000 0.00000 0.00000 0.00010 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00015 D96 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D100 -0.00026 -0.00000 0.00000 0.00000 0.00000 -0.00026 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D104 0.00019 0.00000 0.00000 0.00000 0.00000 0.00020 D105 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.093376D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732966 5.276227 7.319061 2 9 0 -1.124212 7.878365 3.771742 3 9 0 3.834127 9.718481 3.960916 4 8 0 3.139146 5.677431 4.877616 5 1 0 3.376335 5.429711 3.957949 6 7 0 5.318640 7.406528 0.969562 7 7 0 4.495107 6.001982 2.519055 8 7 0 4.997062 7.113112 3.110143 9 7 0 2.016950 7.547550 8.471804 10 7 0 -0.448067 9.374161 15.437755 11 6 0 4.708285 6.228168 1.237152 12 6 0 5.478273 7.936437 2.169373 13 6 0 4.934055 7.260109 4.554973 14 6 0 3.530421 6.987313 5.059262 15 6 0 2.380794 8.044515 4.920485 16 6 0 1.044584 7.520252 4.566427 17 6 0 0.090851 8.347797 4.105407 18 6 0 0.283438 9.778332 4.193742 19 6 0 1.558902 10.217515 4.182544 20 6 0 2.589572 9.395872 4.384289 21 6 0 3.039562 7.615165 6.291352 22 6 0 2.290463 6.927921 7.363237 23 6 0 1.089987 5.482144 8.895546 24 6 0 1.333184 6.743678 9.357342 25 6 0 0.942601 7.293545 10.668634 26 6 0 0.246597 6.522452 11.606407 27 6 0 -0.113201 7.052133 12.832588 28 6 0 0.221133 8.374170 13.142862 29 6 0 0.916153 9.154751 12.215209 30 6 0 1.270824 8.614312 10.991135 31 6 0 -0.149227 8.927513 14.412543 32 1 0 4.413443 5.519012 0.476995 33 1 0 5.925096 8.892331 2.399104 34 1 0 0.837687 6.466667 4.694697 35 1 0 -0.579370 10.398553 4.430515 36 1 0 3.646605 8.420336 6.691220 37 1 0 0.580408 4.667296 9.387223 38 1 0 -0.020346 5.496220 11.383042 39 1 0 -0.652172 6.446691 13.551886 40 1 0 1.175102 10.179306 12.455963 41 1 0 1.809125 9.212577 10.267150 42 1 0 5.278716 8.256729 4.810849 43 1 0 5.595404 6.522637 5.016242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245766 0.000000 3 F 5.951944 5.292158 0.000000 4 O 2.845868 4.923747 4.201598 0.000000 5 H 3.744502 5.126939 4.313135 0.981535 0.000000 6 N 7.596801 7.041675 4.061663 4.797172 4.075636 7 N 5.585356 6.055310 4.040819 2.739849 1.910383 8 N 5.634133 6.204298 2.977277 2.938876 2.485834 9 N 2.562884 5.662767 5.325710 4.204148 5.167984 10 N 9.352174 11.780936 12.254533 11.749488 12.726771 11 C 6.837275 6.570031 4.512795 4.002310 3.132788 12 C 6.900965 6.794391 3.014717 4.231926 3.728381 13 C 4.671503 6.139893 2.757959 2.414677 2.476547 14 C 3.356390 4.910935 2.959371 1.379088 1.913834 15 C 3.719713 3.692192 2.415598 2.485965 2.958847 16 C 3.617529 2.337401 3.602833 2.807137 3.190247 17 C 4.739057 1.344647 3.988956 4.125442 4.396747 18 C 5.669012 2.401965 3.558818 5.043822 5.341546 19 C 5.855286 3.583222 2.339830 4.857228 5.126068 20 C 5.130121 4.058354 1.353602 3.791070 4.065857 21 C 2.869496 4.873881 3.238241 2.400704 3.214716 22 C 1.743802 5.046007 4.663252 2.909004 3.875531 23 C 1.714972 6.074366 7.058855 4.514527 5.441507 24 C 2.543193 6.206871 6.650232 4.946345 5.920678 25 C 3.989221 7.223632 7.696409 6.400979 7.377685 26 C 4.705709 8.068432 9.029867 7.372756 8.335961 27 C 6.079568 9.154438 10.069626 8.703399 9.673072 28 C 6.767536 9.480172 9.958365 9.170686 10.148288 29 C 6.299396 8.779771 8.773011 8.418653 9.386733 30 C 4.984025 7.641822 7.563973 7.034985 8.002535 31 C 8.197074 10.736757 11.212905 10.596757 11.574227 32 H 7.352399 6.862034 5.487153 4.584145 3.633264 33 H 7.406493 7.252930 2.737504 4.923426 4.573392 34 H 3.017608 2.587235 4.482341 2.439891 2.839509 35 H 6.318925 2.661237 4.490209 6.026297 6.368698 36 H 3.733848 5.619411 3.029011 3.327192 4.060500 37 H 2.444684 6.689568 8.096046 5.282430 6.154307 38 H 4.431528 8.051399 9.368693 7.234348 8.165407 39 H 6.775468 9.895642 11.082337 9.497832 10.454987 40 H 7.123142 9.273450 8.913394 9.030819 9.980998 41 H 4.918524 7.250857 6.642678 6.581284 7.521453 42 H 5.267529 6.497721 2.223947 3.351865 3.512624 43 H 4.666363 6.967067 3.798582 2.601306 2.690490 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197846 6.630631 6.149570 0.000000 10 N 15.698889 14.237253 13.664984 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830980 15.431862 12 C 1.321300 2.197955 1.339581 7.200876 14.602688 13 C 3.608950 2.433212 1.453655 4.892207 12.323611 14 C 4.483204 2.890355 2.442524 3.774904 11.368312 15 C 4.964651 3.795935 3.315072 3.604334 10.971937 16 C 5.587301 4.289870 4.231856 4.024700 11.128826 17 C 6.168411 5.236109 5.156152 4.838975 11.391486 18 C 6.432267 5.899454 5.522303 5.126721 11.275029 19 C 5.688632 5.399927 4.754819 5.073093 11.463811 20 C 4.802672 4.316092 3.553934 4.522385 11.463282 21 C 5.793028 4.353297 3.768813 2.409290 9.945568 22 C 7.090699 5.402215 5.044679 1.299104 8.870258 23 C 9.187273 7.247394 7.169113 2.303198 7.766203 24 C 9.310107 7.570340 7.251757 1.377652 6.860300 25 C 10.641169 8.983545 8.579160 2.458619 5.385856 26 C 11.817346 10.044933 9.752040 3.743088 4.826390 27 C 13.052275 11.344967 10.983826 4.878464 3.505831 28 C 13.232918 11.694417 11.182808 5.072183 2.591206 29 C 12.202571 10.805751 10.184514 4.219944 3.506286 30 C 10.875453 9.433791 8.845817 2.835791 4.827462 31 C 14.591939 13.098993 12.550720 6.472171 1.157524 32 H 2.150516 2.099985 3.132928 8.589244 16.196320 33 H 2.149184 3.226975 2.128954 7.345728 14.520874 34 H 5.902450 4.280897 4.497677 4.101891 11.203570 35 H 7.464378 6.980962 6.605611 5.585795 11.055584 36 H 6.046559 4.896464 4.044339 2.566712 9.704535 37 H 10.040480 8.017355 8.055468 3.346268 7.734422 38 H 11.857260 9.960692 9.809667 4.102906 5.626906 39 H 13.960185 12.182595 11.890666 5.843230 3.488301 40 H 12.521765 11.278945 10.552406 4.848543 3.489129 41 H 10.100676 8.806555 8.111316 2.457392 5.644128 42 H 3.934453 3.309116 2.068717 4.954255 12.123359 43 H 4.151322 2.778071 2.083239 5.079044 12.379931 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481926 2.538638 0.000000 14 C 4.070896 3.611983 1.516217 0.000000 15 C 4.720515 4.144233 2.695929 1.567985 0.000000 16 C 5.116274 5.057338 3.898178 2.589652 1.478400 17 C 5.834416 5.739491 4.984155 3.819869 2.449525 18 C 6.397215 5.871708 5.300960 4.368273 2.816590 19 C 5.874422 4.961616 4.502956 3.884550 2.437620 20 C 4.942445 3.921784 3.176038 2.672441 1.468762 21 C 5.500303 4.800128 2.594259 1.467374 1.580378 22 C 6.623023 6.177011 3.871082 2.617122 2.687375 23 C 8.502919 8.397738 6.064535 4.789397 4.902351 24 C 8.808777 8.382800 6.024593 4.833291 4.740819 25 C 10.211183 9.655209 7.301347 6.185114 5.972736 26 C 11.292241 10.882434 8.499359 7.339257 7.181436 27 C 12.584903 12.072726 9.697265 8.585148 8.355011 28 C 12.902937 12.175655 9.859239 8.844169 8.507661 29 C 11.977599 11.100272 8.855078 7.920843 7.522686 30 C 10.613670 9.797225 7.528433 6.552863 6.197540 31 C 14.299399 13.510965 11.215688 10.236603 9.863055 32 H 1.080589 3.137188 4.464567 4.892117 5.500402 33 H 3.150956 1.079889 2.879945 4.054627 4.431504 34 H 5.195482 5.483842 4.174842 2.766730 2.218505 35 H 7.453118 6.918801 6.345327 5.377942 3.813678 36 H 5.973242 4.902679 2.750855 2.174934 2.208852 37 H 9.268190 9.315241 7.001968 5.728551 5.882070 38 H 11.217610 11.003688 8.618579 7.404154 7.350097 39 H 13.432607 13.013965 10.621300 9.482142 9.287250 40 H 12.407924 11.373727 9.223723 8.393302 7.924296 41 H 9.942469 8.981379 6.797521 5.919186 5.502546 42 H 4.148706 2.668296 1.085134 2.174778 2.907749 43 H 3.892969 3.180756 1.092710 2.117057 3.557949 16 17 18 19 20 16 C 0.000000 17 C 1.344238 0.000000 18 C 2.411879 1.446141 0.000000 19 C 2.772565 2.378439 1.349006 0.000000 20 C 2.436824 2.723940 2.345387 1.333447 0.000000 21 C 2.638998 3.742993 4.083562 3.662192 2.647697 22 C 3.118528 4.179449 4.711549 4.633942 3.879998 23 C 4.785104 5.670597 6.419869 6.697463 6.157716 24 C 4.862019 5.630223 6.080613 6.236748 5.774418 25 C 6.107268 6.701706 6.966555 7.141344 6.828271 26 C 7.154977 7.721472 8.096277 8.395795 8.118193 27 C 8.359965 8.825194 9.067477 9.361561 9.174522 28 C 8.658087 9.038432 9.058824 9.245261 9.130497 29 C 7.822528 8.191531 8.070508 8.128118 8.011353 30 C 6.521121 6.991181 6.966665 7.000726 6.782356 31 C 10.017562 10.326216 10.263283 10.451540 10.406068 32 H 5.663711 6.312860 7.000925 6.629889 5.798576 33 H 5.513554 6.102983 5.986153 4.899022 3.914106 34 H 1.081342 2.108003 3.394889 3.853740 3.427200 35 H 3.307614 2.181855 1.088657 2.160202 3.324109 36 H 3.477846 4.397168 4.403686 3.725831 2.718625 37 H 5.620933 6.456263 7.292676 7.671445 7.171159 38 H 7.190064 7.817149 8.373458 8.753961 8.426239 39 H 9.207062 9.664484 9.977477 10.338885 10.161270 40 H 8.326607 8.617529 8.319864 8.282405 8.232036 41 H 5.995559 6.455028 6.287614 6.172111 5.937235 42 H 4.304650 5.236400 5.258222 4.251642 2.951456 43 H 4.680549 5.870344 6.284349 5.535388 4.205933 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864286 3.588322 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023626 2.507569 1.399437 27 C 7.283178 5.975518 4.405999 3.776838 2.419854 28 C 7.447336 6.306966 5.211373 4.269112 2.794650 29 C 6.478524 5.512633 4.953627 3.762258 2.420058 30 C 5.120028 4.128585 3.772886 2.484439 1.398628 31 C 8.822946 7.722898 6.621441 5.702782 4.228332 32 H 6.331520 7.342506 9.050896 9.478838 10.911701 33 H 5.010693 6.458489 8.787002 8.609265 9.786035 34 H 2.952390 3.073177 4.322045 4.697075 6.031803 35 H 4.930175 5.374205 6.847944 6.425698 7.132432 36 H 1.084757 2.125566 4.475301 3.907852 4.939748 37 H 4.931712 3.482991 1.079533 2.208829 2.944551 38 H 6.307002 4.852673 2.724091 2.737089 2.160561 39 H 8.228583 6.869502 5.064284 4.650165 3.402000 40 H 6.932060 6.144216 5.894671 4.629252 3.402384 41 H 4.457878 3.726131 4.039133 2.673898 2.143534 42 H 2.759946 4.148503 6.475224 6.207024 7.351412 43 H 3.058080 4.073731 6.035761 6.087736 7.361550 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783512 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433683 2.452539 3.717616 32 H 11.926160 13.247703 13.643737 12.776357 11.401932 33 H 11.074118 12.194463 12.175056 11.023351 9.775609 34 H 6.937163 8.214147 8.682752 7.986867 6.666716 35 H 8.197548 9.055974 8.980195 8.024032 7.046166 36 H 6.270652 7.329701 7.304770 6.205577 4.916424 37 H 2.911667 4.247244 5.289122 5.314835 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397529 39 H 2.144392 1.083716 2.155258 3.402930 3.867032 40 H 3.867357 3.403055 2.154160 1.083850 2.145715 41 H 3.387015 3.865789 3.390333 2.143752 1.082517 42 H 8.631891 9.740231 9.747583 8.640772 7.374754 43 H 8.487639 9.693493 9.917304 8.980453 7.666580 31 32 33 34 35 31 C 0.000000 32 H 15.054412 0.000000 33 H 13.461847 4.166399 0.000000 34 H 10.073047 5.610088 6.085665 0.000000 35 H 10.099002 8.022993 6.978783 4.187788 0.000000 36 H 8.618839 6.900892 4.882270 3.961433 5.184882 37 H 6.628397 9.737029 9.759631 5.032268 7.665595 38 H 4.579111 11.772886 11.295706 6.812631 8.525433 39 H 2.673605 14.052537 13.176727 8.981641 9.940921 40 H 2.673769 13.255220 11.196390 8.610156 8.217910 41 H 4.593548 10.782951 8.885377 6.287762 6.416990 42 H 11.050115 5.198661 2.576492 4.789630 6.248938 43 H 11.272741 4.796775 3.545921 4.768899 7.313934 36 37 38 39 40 36 H 0.000000 37 H 5.545746 0.000000 38 H 6.634016 2.243059 0.000000 39 H 8.333276 4.693604 2.450813 0.000000 40 H 6.514181 6.336646 4.950914 4.297952 0.000000 41 H 4.097714 4.789947 4.289929 4.949504 2.475369 42 H 2.495265 7.476718 8.882240 10.717154 8.887278 43 H 3.194469 6.906370 8.551393 10.578053 9.394666 41 42 43 41 H 0.000000 42 H 6.536278 0.000000 43 H 7.010259 1.774698 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): 0.3202102 0.0637645 0.0616382 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 2859.4086148877 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000016 -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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 201. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2461 2409. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 201. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2333 1819. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000000888 0.000000244 -0.000000483 2 9 0.000000614 0.000001960 -0.000000475 3 9 0.000001212 -0.000000232 0.000000721 4 8 -0.000000608 -0.000000071 -0.000000086 5 1 -0.000000352 0.000000113 -0.000000264 6 7 0.000000795 -0.000000240 0.000000596 7 7 0.000000034 -0.000000194 0.000000150 8 7 0.000000400 -0.000000415 0.000000250 9 7 -0.000000229 -0.000000177 -0.000000030 10 7 -0.000000834 -0.000000210 0.000000599 11 6 0.000000479 0.000000219 -0.000000022 12 6 0.000000874 -0.000000323 0.000000592 13 6 0.000000413 -0.000000711 0.000000459 14 6 0.000000145 -0.000000142 0.000000036 15 6 0.000000482 0.000000413 -0.000000037 16 6 0.000000422 0.000000715 -0.000000172 17 6 0.000000716 0.000001559 -0.000000166 18 6 0.000001149 0.000001169 0.000000089 19 6 0.000001595 0.000000721 0.000000505 20 6 0.000001336 0.000000310 0.000000301 21 6 0.000000027 -0.000000313 0.000000363 22 6 -0.000000262 -0.000000122 -0.000000222 23 6 -0.000001296 -0.000000108 -0.000000389 24 6 -0.000000710 -0.000000212 -0.000000390 25 6 -0.000000731 -0.000000315 -0.000000264 26 6 -0.000001255 -0.000000221 -0.000000313 27 6 -0.000001169 -0.000000394 -0.000000576 28 6 -0.000000609 -0.000000285 -0.000000242 29 6 -0.000000189 -0.000000561 -0.000000010 30 6 -0.000000205 -0.000000105 0.000000126 31 6 -0.000000514 -0.000000911 -0.000000777 32 1 0.000000175 0.000000309 0.000000006 33 1 0.000001258 -0.000000696 0.000000805 34 1 -0.000000082 0.000000995 -0.000000404 35 1 0.000001511 0.000001596 0.000000085 36 1 0.000000352 -0.000000570 0.000000301 37 1 -0.000001593 0.000000198 -0.000000826 38 1 -0.000001552 0.000000055 -0.000000738 39 1 -0.000001530 -0.000000154 -0.000000679 40 1 0.000000156 -0.000000609 0.000000306 41 1 0.000000082 -0.000000504 0.000000305 42 1 0.000000619 -0.000000861 0.000000600 43 1 -0.000000237 -0.000000921 0.000000370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001960 RMS 0.000000664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000788 RMS 0.000000082 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 25 26 27 28 31 DE= 3.41D-11 DEPred=-1.09D-11 R=-3.12D+00 Trust test=-3.12D+00 RLast= 1.03D-04 DXMaxT set to 1.50D-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 1 0 1 0 Eigenvalues --- 0.00079 0.00205 0.00226 0.00377 0.00983 Eigenvalues --- 0.01239 0.01493 0.01511 0.01544 0.01812 Eigenvalues --- 0.01848 0.01908 0.01931 0.02039 0.02098 Eigenvalues --- 0.02119 0.02170 0.02180 0.02202 0.02212 Eigenvalues --- 0.02215 0.02233 0.02238 0.02246 0.02386 Eigenvalues --- 0.02440 0.02503 0.02537 0.02588 0.02622 Eigenvalues --- 0.02850 0.03582 0.04124 0.04959 0.05366 Eigenvalues --- 0.05702 0.05747 0.05972 0.06529 0.07323 Eigenvalues --- 0.08155 0.08781 0.09125 0.09908 0.12452 Eigenvalues --- 0.13104 0.14545 0.15771 0.15870 0.15947 Eigenvalues --- 0.15997 0.16001 0.16012 0.16015 0.16134 Eigenvalues --- 0.16451 0.17677 0.19551 0.20280 0.21147 Eigenvalues --- 0.22004 0.22270 0.22882 0.22928 0.23931 Eigenvalues --- 0.24044 0.24157 0.24403 0.24410 0.24985 Eigenvalues --- 0.25069 0.25786 0.25875 0.26504 0.28213 Eigenvalues --- 0.29464 0.29889 0.30718 0.31766 0.32518 Eigenvalues --- 0.33189 0.33790 0.34421 0.34994 0.35142 Eigenvalues --- 0.35248 0.35330 0.35409 0.35424 0.35476 Eigenvalues --- 0.35511 0.35603 0.35771 0.35815 0.35944 Eigenvalues --- 0.36015 0.36210 0.36727 0.40397 0.42211 Eigenvalues --- 0.42759 0.43891 0.44422 0.46034 0.46620 Eigenvalues --- 0.46933 0.47825 0.48235 0.49455 0.50182 Eigenvalues --- 0.50791 0.51606 0.52361 0.52532 0.53470 Eigenvalues --- 0.55474 0.56383 0.56832 0.59008 0.60926 Eigenvalues --- 0.64967 0.67073 1.38396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-4.34863199D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37260 0.62740 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001981 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.24083 0.00000 -0.00000 0.00000 0.00000 3.24083 R3 2.54101 -0.00000 -0.00000 0.00000 0.00000 2.54101 R4 2.55794 -0.00000 -0.00000 -0.00000 -0.00000 2.55794 R5 1.85483 0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60610 0.00000 -0.00000 0.00000 0.00000 2.60610 R7 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R8 2.49689 -0.00000 -0.00000 0.00000 -0.00000 2.49689 R9 2.56053 0.00000 -0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53144 0.00000 0.00000 0.00000 0.00000 2.53144 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60338 0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 0.00000 0.00000 -0.00000 0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 0.00000 0.00000 -0.00000 0.00000 2.86523 R19 2.05061 -0.00000 -0.00000 -0.00000 -0.00000 2.05061 R20 2.06492 -0.00000 -0.00000 -0.00000 -0.00000 2.06492 R21 2.96306 -0.00000 0.00000 -0.00000 -0.00000 2.96306 R22 2.77293 0.00000 0.00000 -0.00000 0.00000 2.77293 R23 2.79377 0.00000 0.00000 -0.00000 -0.00000 2.79377 R24 2.77556 -0.00000 -0.00000 -0.00000 -0.00000 2.77556 R25 2.98648 0.00000 -0.00000 0.00000 0.00000 2.98648 R26 2.54024 0.00000 0.00000 0.00000 0.00000 2.54024 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73281 -0.00000 0.00000 -0.00000 -0.00000 2.73281 R29 2.54925 0.00000 -0.00000 0.00000 0.00000 2.54925 R30 2.05726 0.00000 -0.00000 0.00000 0.00000 2.05726 R31 2.51985 -0.00000 -0.00000 0.00000 0.00000 2.51985 R32 2.79168 -0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 0.00000 0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 0.00000 -0.00000 2.04781 R41 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 0.00000 -0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70927 0.00000 -0.00000 0.00000 -0.00000 2.70927 R45 2.61590 -0.00000 -0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 0.00000 -0.00000 0.00000 0.00000 1.79678 A4 1.79616 -0.00000 -0.00000 -0.00000 -0.00000 1.79616 A5 1.90786 0.00000 0.00000 -0.00000 0.00000 1.90786 A6 2.09492 0.00000 0.00000 -0.00000 0.00000 2.09492 A7 2.28028 -0.00000 -0.00000 0.00000 -0.00000 2.28028 A8 1.95486 -0.00000 -0.00000 0.00000 -0.00000 1.95486 A9 1.99789 0.00000 0.00000 -0.00000 -0.00000 1.99789 A10 2.15941 0.00000 0.00000 -0.00000 0.00000 2.15941 A11 2.12589 -0.00000 -0.00000 0.00000 -0.00000 2.12589 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 -0.00000 0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93105 -0.00000 -0.00000 0.00000 -0.00000 1.93105 A16 1.88965 -0.00000 -0.00000 -0.00000 -0.00000 1.88965 A17 1.90190 0.00000 0.00000 -0.00000 0.00000 1.90190 A18 1.96151 0.00000 -0.00000 0.00000 0.00000 1.96151 A19 1.87389 -0.00000 -0.00000 0.00000 -0.00000 1.87389 A20 1.90506 -0.00000 0.00000 -0.00000 -0.00000 1.90506 A21 1.97114 0.00000 0.00000 0.00000 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2.12019 A59 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07433 0.00000 0.00000 0.00000 0.00000 2.07433 A61 2.10874 -0.00000 0.00000 -0.00000 -0.00000 2.10874 A62 2.10157 0.00000 0.00000 0.00000 0.00000 2.10157 A63 2.07288 0.00000 -0.00000 0.00000 0.00000 2.07288 A64 2.09030 -0.00000 -0.00000 0.00000 -0.00000 2.09030 A65 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A66 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A67 2.09399 0.00000 0.00000 0.00000 0.00000 2.09399 A68 2.09391 -0.00000 -0.00000 0.00000 -0.00000 2.09391 A69 2.09528 -0.00000 0.00000 -0.00000 -0.00000 2.09528 A70 2.09018 -0.00000 -0.00000 0.00000 -0.00000 2.09018 A71 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A72 2.09932 -0.00000 -0.00000 -0.00000 -0.00000 2.09932 A73 2.10883 -0.00000 -0.00000 -0.00000 -0.00000 2.10883 A74 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A75 2.09791 0.00000 -0.00000 -0.00000 -0.00000 2.09791 A76 3.14155 0.00000 0.00000 -0.00000 0.00000 3.14156 A77 3.14184 -0.00000 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-2.52081 0.00000 0.00000 -0.00000 0.00000 -2.52081 D56 0.49078 0.00000 0.00000 0.00000 0.00000 0.49078 D57 1.19137 0.00000 0.00000 0.00000 0.00000 1.19137 D58 -2.08022 0.00000 0.00000 0.00000 0.00000 -2.08022 D59 -0.21488 0.00000 0.00000 0.00000 0.00000 -0.21488 D60 -2.56671 0.00000 0.00000 -0.00000 0.00000 -2.56671 D61 2.31336 0.00000 0.00000 -0.00000 0.00000 2.31336 D62 -0.03848 0.00000 0.00000 -0.00000 0.00000 -0.03848 D63 3.13313 0.00000 0.00000 -0.00000 0.00000 3.13313 D64 -0.20401 0.00000 0.00000 0.00000 0.00000 -0.20401 D65 -0.02304 -0.00000 -0.00000 -0.00000 -0.00000 -0.02304 D66 2.92301 -0.00000 -0.00000 0.00000 -0.00000 2.92301 D67 -2.84901 -0.00000 -0.00000 0.00000 -0.00000 -2.84901 D68 0.46869 -0.00000 -0.00000 -0.00000 -0.00000 0.46869 D69 0.48420 -0.00000 -0.00000 -0.00000 -0.00000 0.48420 D70 -2.48129 -0.00000 0.00000 -0.00000 -0.00000 -2.48129 D71 -0.25702 0.00000 0.00000 0.00000 0.00000 -0.25702 D72 2.69608 0.00000 0.00000 0.00000 0.00000 2.69608 D73 2.76701 -0.00000 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0.00000 0.00010 D92 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14133 D93 -3.14143 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D94 0.00010 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D95 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00014 D96 -3.14151 0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00023 0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D98 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D99 3.14121 0.00000 -0.00000 -0.00000 -0.00000 3.14121 D100 -0.00026 0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D101 0.00012 -0.00000 -0.00000 0.00000 -0.00000 0.00012 D102 -3.14127 -0.00000 -0.00000 0.00000 -0.00000 -3.14127 D103 3.14158 0.00000 -0.00000 -0.00000 -0.00000 3.14158 D104 0.00020 -0.00000 -0.00000 0.00000 -0.00000 0.00019 D105 0.00012 0.00000 0.00000 -0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D108 -0.00022 -0.00000 0.00000 -0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 -0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 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 0.000020 0.000004 NO Predicted change in Energy=-9.552431D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732958 5.276229 7.319058 2 9 0 -1.124209 7.878385 3.771743 3 9 0 3.834138 9.718477 3.960917 4 8 0 3.139140 5.677430 4.877615 5 1 0 3.376327 5.429710 3.957947 6 7 0 5.318639 7.406523 0.969562 7 7 0 4.495101 6.001979 2.519053 8 7 0 4.997061 7.113106 3.110143 9 7 0 2.016953 7.547549 8.471806 10 7 0 -0.448075 9.374162 15.437752 11 6 0 4.708279 6.228166 1.237151 12 6 0 5.478275 7.936430 2.169374 13 6 0 4.934056 7.260101 4.554974 14 6 0 3.530420 6.987311 5.059262 15 6 0 2.380798 8.044517 4.920485 16 6 0 1.044585 7.520261 4.566428 17 6 0 0.090855 8.347811 4.105409 18 6 0 0.283449 9.778344 4.193746 19 6 0 1.558916 10.217522 4.182548 20 6 0 2.589582 9.395873 4.384291 21 6 0 3.039563 7.615163 6.291352 22 6 0 2.290462 6.927921 7.363237 23 6 0 1.089980 5.482145 8.895543 24 6 0 1.333183 6.743678 9.357342 25 6 0 0.942601 7.293544 10.668634 26 6 0 0.246629 6.522438 11.606421 27 6 0 -0.113172 7.052120 12.832601 28 6 0 0.221130 8.374168 13.142861 29 6 0 0.916119 9.154760 12.215195 30 6 0 1.270792 8.614321 10.991122 31 6 0 -0.149234 8.927512 14.412541 32 1 0 4.413432 5.519012 0.476993 33 1 0 5.925103 8.892321 2.399106 34 1 0 0.837683 6.466676 4.694697 35 1 0 -0.579356 10.398569 4.430519 36 1 0 3.646610 8.420332 6.691222 37 1 0 0.580394 4.667301 9.387217 38 1 0 -0.020286 5.496197 11.383068 39 1 0 -0.652118 6.446668 13.551910 40 1 0 1.175043 10.179325 12.455938 41 1 0 1.809070 9.212596 10.267127 42 1 0 5.278721 8.256720 4.810850 43 1 0 5.595401 6.522626 5.016241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245765 0.000000 3 F 5.951943 5.292157 0.000000 4 O 2.845866 4.923749 4.201597 0.000000 5 H 3.744500 5.126939 4.313133 0.981535 0.000000 6 N 7.596799 7.041674 4.061660 4.797172 4.075636 7 N 5.585355 6.055310 4.040816 2.739849 1.910383 8 N 5.634132 6.204298 2.977275 2.938876 2.485834 9 N 2.562884 5.662768 5.325712 4.204147 5.167983 10 N 9.352174 11.780928 12.254536 11.749487 12.726770 11 C 6.837273 6.570030 4.512792 4.002310 3.132788 12 C 6.900964 6.794392 3.014715 4.231927 3.728381 13 C 4.671502 6.139894 2.757958 2.414678 2.476548 14 C 3.356389 4.910936 2.959370 1.379088 1.913833 15 C 3.719712 3.692192 2.415597 2.485965 2.958846 16 C 3.617527 2.337401 3.602832 2.807138 3.190246 17 C 4.739055 1.344647 3.988956 4.125442 4.396746 18 C 5.669011 2.401965 3.558818 5.043823 5.341546 19 C 5.855284 3.583222 2.339830 4.857228 5.126067 20 C 5.130120 4.058354 1.353601 3.791069 4.065856 21 C 2.869496 4.873881 3.238241 2.400704 3.214715 22 C 1.743802 5.046007 4.663252 2.909003 3.875530 23 C 1.714972 6.074366 7.058856 4.514525 5.441506 24 C 2.543192 6.206872 6.650234 4.946344 5.920676 25 C 3.989221 7.223632 7.696412 6.400977 7.377683 26 C 4.705708 8.068455 9.029873 7.372753 8.335959 27 C 6.079567 9.154455 10.069632 8.703396 9.673070 28 C 6.767535 9.480168 9.958368 9.170685 10.148287 29 C 6.299396 8.779747 8.773011 8.418654 9.386733 30 C 4.984025 7.641797 7.563972 7.034985 8.002535 31 C 8.197073 10.736751 11.212908 10.596756 11.574226 32 H 7.352396 6.862032 5.487149 4.584145 3.633263 33 H 7.406492 7.252931 2.737503 4.923426 4.573393 34 H 3.017606 2.587235 4.482341 2.439892 2.839509 35 H 6.318925 2.661237 4.490209 6.026298 6.368698 36 H 3.733848 5.619411 3.029012 3.327192 4.060500 37 H 2.444684 6.689565 8.096046 5.282428 6.154305 38 H 4.431527 8.051443 9.368701 7.234344 8.165404 39 H 6.775468 9.895673 11.082345 9.497829 10.454984 40 H 7.123142 9.273410 8.913392 9.030820 9.980999 41 H 4.918525 7.250811 6.642673 6.581286 7.521454 42 H 5.267529 6.497722 2.223947 3.351865 3.512624 43 H 4.666362 6.967067 3.798581 2.601306 2.690491 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197846 6.630630 6.149570 0.000000 10 N 15.698889 14.237254 13.664986 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830979 15.431862 12 C 1.321300 2.197955 1.339581 7.200877 14.602690 13 C 3.608950 2.433212 1.453655 4.892207 12.323614 14 C 4.483203 2.890354 2.442524 3.774904 11.368313 15 C 4.964650 3.795934 3.315072 3.604336 10.971936 16 C 5.587300 4.289869 4.231856 4.024701 11.128822 17 C 6.168410 5.236108 5.156152 4.838976 11.391481 18 C 6.432266 5.899452 5.522303 5.126722 11.275025 19 C 5.688630 5.399925 4.754818 5.073094 11.463808 20 C 4.802670 4.316090 3.553933 4.522387 11.463283 21 C 5.793028 4.353297 3.768813 2.409290 9.945568 22 C 7.090698 5.402214 5.044678 1.299104 8.870258 23 C 9.187272 7.247392 7.169112 2.303199 7.766203 24 C 9.310106 7.570339 7.251757 1.377652 6.860300 25 C 10.641169 8.983544 8.579160 2.458619 5.385856 26 C 11.817345 10.044931 9.752037 3.743088 4.826390 27 C 13.052274 11.344965 10.983824 4.878465 3.505831 28 C 13.232919 11.694417 11.182809 5.072183 2.591206 29 C 12.202572 10.805753 10.184518 4.219944 3.506286 30 C 10.875454 9.433792 8.845821 2.835791 4.827462 31 C 14.591940 13.098993 12.550721 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589243 16.196319 33 H 2.149183 3.226976 2.128954 7.345729 14.520878 34 H 5.902449 4.280896 4.497678 4.101891 11.203566 35 H 7.464377 6.980961 6.605611 5.585798 11.055579 36 H 6.046559 4.896463 4.044340 2.566712 9.704537 37 H 10.040479 8.017354 8.055468 3.346268 7.734421 38 H 11.857258 9.960687 9.809661 4.102906 5.626907 39 H 13.960184 12.182591 11.890662 5.843230 3.488302 40 H 12.521767 11.278948 10.552412 4.848543 3.489129 41 H 10.100678 8.806558 8.111324 2.457392 5.644127 42 H 3.934453 3.309116 2.068717 4.954256 12.123363 43 H 4.151323 2.778072 2.083239 5.079044 12.379934 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070895 3.611983 1.516217 0.000000 15 C 4.720514 4.144233 2.695929 1.567985 0.000000 16 C 5.116272 5.057338 3.898179 2.589652 1.478400 17 C 5.834415 5.739491 4.984156 3.819869 2.449525 18 C 6.397213 5.871707 5.300960 4.368273 2.816590 19 C 5.874420 4.961615 4.502956 3.884549 2.437620 20 C 4.942442 3.921783 3.176037 2.672440 1.468761 21 C 5.500302 4.800129 2.594259 1.467374 1.580378 22 C 6.623023 6.177010 3.871082 2.617121 2.687375 23 C 8.502917 8.397738 6.064535 4.789397 4.902351 24 C 8.808776 8.382800 6.024593 4.833290 4.740820 25 C 10.211182 9.655209 7.301347 6.185114 5.972737 26 C 11.292239 10.882433 8.499354 7.339256 7.181443 27 C 12.584902 12.072725 9.697261 8.585147 8.355017 28 C 12.902936 12.175656 9.859240 8.844170 8.507661 29 C 11.977599 11.100275 8.855085 7.920845 7.522680 30 C 10.613670 9.797228 7.528440 6.552865 6.197533 31 C 14.299398 13.510967 11.215691 10.236603 9.863055 32 H 1.080589 3.137188 4.464567 4.892116 5.500400 33 H 3.150956 1.079889 2.879945 4.054627 4.431504 34 H 5.195481 5.483842 4.174843 2.766731 2.218505 35 H 7.453117 6.918801 6.345327 5.377942 3.813678 36 H 5.973242 4.902680 2.750856 2.174934 2.208851 37 H 9.268188 9.315240 7.001968 5.728551 5.882069 38 H 11.217608 11.003684 8.618569 7.404151 7.350110 39 H 13.432605 13.013963 10.621293 9.482140 9.287259 40 H 12.407925 11.373732 9.223735 8.393305 7.924285 41 H 9.942470 8.981385 6.797534 5.919189 5.502532 42 H 4.148706 2.668296 1.085134 2.174779 2.907750 43 H 3.892970 3.180757 1.092710 2.117057 3.557949 16 17 18 19 20 16 C 0.000000 17 C 1.344238 0.000000 18 C 2.411879 1.446141 0.000000 19 C 2.772565 2.378439 1.349006 0.000000 20 C 2.436824 2.723939 2.345387 1.333447 0.000000 21 C 2.638998 3.742993 4.083561 3.662191 2.647696 22 C 3.118529 4.179450 4.711549 4.633942 3.879998 23 C 4.785103 5.670597 6.419869 6.697463 6.157716 24 C 4.862019 5.630224 6.080615 6.236750 5.774419 25 C 6.107269 6.701707 6.966556 7.141345 6.828273 26 C 7.154990 7.721491 8.096297 8.395810 8.118203 27 C 8.359975 8.825209 9.067493 9.361574 9.174530 28 C 8.658085 9.038429 9.058822 9.245260 9.130498 29 C 7.822514 8.191511 8.070488 8.128104 8.011346 30 C 6.521107 6.991160 6.966643 7.000710 6.782348 31 C 10.017560 10.326212 10.263279 10.451538 10.406069 32 H 5.663709 6.312858 7.000923 6.629886 5.798574 33 H 5.513555 6.102984 5.986154 4.899022 3.914106 34 H 1.081342 2.108003 3.394889 3.853740 3.427200 35 H 3.307615 2.181855 1.088657 2.160202 3.324110 36 H 3.477846 4.397167 4.403684 3.725829 2.718625 37 H 5.620931 6.456260 7.292674 7.671443 7.171158 38 H 7.190088 7.817184 8.373494 8.753987 8.426255 39 H 9.207078 9.664508 9.977504 10.338905 10.161283 40 H 8.326585 8.617496 8.319829 8.282379 8.232023 41 H 5.995533 6.454989 6.287572 6.172079 5.937218 42 H 4.304651 5.236400 5.258222 4.251642 2.951455 43 H 4.680549 5.870344 6.284349 5.535388 4.205932 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283178 5.975518 4.405998 3.776838 2.419854 28 C 7.447337 6.306966 5.211373 4.269112 2.794650 29 C 6.478525 5.512633 4.953627 3.762258 2.420057 30 C 5.120029 4.128586 3.772886 2.484439 1.398628 31 C 8.822946 7.722898 6.621440 5.702782 4.228332 32 H 6.331519 7.342505 9.050893 9.478836 10.911699 33 H 5.010694 6.458490 8.787003 8.609265 9.786037 34 H 2.952390 3.073177 4.322044 4.697075 6.031803 35 H 4.930175 5.374206 6.847945 6.425700 7.132434 36 H 1.084756 2.125566 4.475302 3.907852 4.939749 37 H 4.931712 3.482991 1.079533 2.208829 2.944551 38 H 6.307001 4.852672 2.724090 2.737089 2.160561 39 H 8.228583 6.869501 5.064283 4.650165 3.402000 40 H 6.932061 6.144216 5.894671 4.629252 3.402384 41 H 4.457880 3.726132 4.039133 2.673899 2.143534 42 H 2.759947 4.148503 6.475224 6.207024 7.351413 43 H 3.058080 4.073730 6.035761 6.087736 7.361549 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433682 2.452539 3.717616 32 H 11.926159 13.247702 13.643735 12.776355 11.401930 33 H 11.074117 12.194463 12.175059 11.023357 9.775614 34 H 6.937174 8.214155 8.682749 7.986854 6.666703 35 H 8.197573 9.055994 8.980193 8.024006 7.046140 36 H 6.270650 7.329700 7.304772 6.205582 4.916430 37 H 2.911666 4.247242 5.289121 5.314835 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631886 9.740229 9.747586 8.640781 7.374763 43 H 8.487628 9.693485 9.917306 8.980465 7.666592 31 32 33 34 35 31 C 0.000000 32 H 15.054410 0.000000 33 H 13.461851 4.166399 0.000000 34 H 10.073043 5.610087 6.085666 0.000000 35 H 10.098998 8.022991 6.978783 4.187788 0.000000 36 H 8.618841 6.900892 4.882271 3.961433 5.184881 37 H 6.628396 9.737026 9.759632 5.032265 7.665593 38 H 4.579111 11.772886 11.295702 6.812653 8.525476 39 H 2.673605 14.052536 13.176726 8.981655 9.940955 40 H 2.673769 13.255218 11.196398 8.610136 8.217867 41 H 4.593547 10.782949 8.885385 6.287738 6.416939 42 H 11.050118 5.198661 2.576492 4.789630 6.248938 43 H 11.272744 4.796776 3.545921 4.768900 7.313934 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634012 2.243058 0.000000 39 H 8.333273 4.693602 2.450813 0.000000 40 H 6.514189 6.336645 4.950915 4.297953 0.000000 41 H 4.097723 4.789947 4.289929 4.949505 2.475368 42 H 2.495266 7.476720 8.882230 10.717148 8.887292 43 H 3.194469 6.906371 8.551373 10.578039 9.394685 41 42 43 41 H 0.000000 42 H 6.536294 0.000000 43 H 7.010282 1.774698 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): 0.3202104 0.0637645 0.0616382 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 2859.4087659679 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000024 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1128. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2748 1313. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1128. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1177 245. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000000986 -0.000000049 -0.000000514 2 9 0.000000672 0.000001927 -0.000000448 3 9 0.000001570 -0.000000092 0.000000599 4 8 -0.000000526 -0.000000018 -0.000000194 5 1 -0.000000363 0.000000075 -0.000000229 6 7 0.000000902 -0.000000072 0.000000285 7 7 0.000000160 0.000000032 0.000000155 8 7 0.000000374 -0.000000455 0.000000196 9 7 -0.000000420 -0.000000257 0.000000164 10 7 -0.000000681 -0.000000522 0.000000013 11 6 0.000000283 -0.000000087 0.000000211 12 6 0.000000857 -0.000000437 0.000000955 13 6 0.000000305 -0.000000703 0.000000294 14 6 0.000000117 -0.000000141 0.000000007 15 6 0.000000584 0.000000120 0.000000054 16 6 0.000000273 0.000000821 -0.000000212 17 6 0.000000714 0.000001654 -0.000000237 18 6 0.000001401 0.000001224 0.000000175 19 6 0.000001252 0.000000646 0.000000420 20 6 0.000000944 0.000000486 0.000000416 21 6 0.000000190 -0.000000320 0.000000250 22 6 -0.000000397 -0.000000084 -0.000000028 23 6 -0.000001149 0.000000090 -0.000000473 24 6 -0.000000660 -0.000000055 -0.000000456 25 6 -0.000000714 -0.000000272 -0.000000297 26 6 -0.000001184 -0.000000120 -0.000000522 27 6 -0.000001197 -0.000000249 -0.000000492 28 6 -0.000000686 -0.000000369 -0.000000146 29 6 -0.000000187 -0.000000520 0.000000083 30 6 -0.000000212 -0.000000410 0.000000042 31 6 -0.000000631 -0.000000555 -0.000000207 32 1 0.000000199 0.000000314 -0.000000065 33 1 0.000001246 -0.000000654 0.000000798 34 1 -0.000000088 0.000000915 -0.000000410 35 1 0.000001593 0.000001543 0.000000089 36 1 0.000000405 -0.000000508 0.000000370 37 1 -0.000001559 0.000000181 -0.000000839 38 1 -0.000001600 0.000000046 -0.000000755 39 1 -0.000001569 -0.000000127 -0.000000683 40 1 0.000000192 -0.000000647 0.000000347 41 1 0.000000139 -0.000000512 0.000000291 42 1 0.000000612 -0.000000863 0.000000633 43 1 -0.000000175 -0.000000979 0.000000363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001927 RMS 0.000000659 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 0.000000060 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 25 26 28 32 DE= -2.41D-11 DEPred=-9.55D-12 R= 2.52D+00 Trust test= 2.52D+00 RLast= 7.19D-05 DXMaxT set to 1.50D-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 1 0 1 0 Eigenvalues --- 0.00046 0.00212 0.00323 0.00451 0.00947 Eigenvalues --- 0.01259 0.01420 0.01514 0.01569 0.01810 Eigenvalues --- 0.01847 0.01908 0.01936 0.02048 0.02100 Eigenvalues --- 0.02119 0.02170 0.02177 0.02186 0.02212 Eigenvalues --- 0.02219 0.02234 0.02242 0.02274 0.02369 Eigenvalues --- 0.02457 0.02492 0.02531 0.02597 0.02626 Eigenvalues --- 0.02842 0.03528 0.04442 0.05037 0.05379 Eigenvalues --- 0.05692 0.05757 0.06017 0.06597 0.07345 Eigenvalues --- 0.07775 0.08748 0.09121 0.10074 0.12493 Eigenvalues --- 0.12900 0.14757 0.15813 0.15880 0.15928 Eigenvalues --- 0.15979 0.16001 0.16003 0.16013 0.16130 Eigenvalues --- 0.16439 0.17678 0.19639 0.20841 0.21173 Eigenvalues --- 0.22019 0.22373 0.22852 0.22937 0.23942 Eigenvalues --- 0.24057 0.24126 0.24390 0.24471 0.24974 Eigenvalues --- 0.25071 0.25803 0.25885 0.26527 0.27932 Eigenvalues --- 0.29212 0.30044 0.30523 0.31793 0.32594 Eigenvalues --- 0.33230 0.33825 0.34394 0.34999 0.35125 Eigenvalues --- 0.35245 0.35333 0.35413 0.35432 0.35476 Eigenvalues --- 0.35536 0.35609 0.35763 0.35827 0.35886 Eigenvalues --- 0.36000 0.36175 0.36754 0.40395 0.42219 Eigenvalues --- 0.42758 0.44056 0.44536 0.46022 0.46438 Eigenvalues --- 0.46934 0.47805 0.48306 0.49559 0.49914 Eigenvalues --- 0.50624 0.51394 0.51915 0.52679 0.53956 Eigenvalues --- 0.54772 0.56354 0.56853 0.58883 0.60892 Eigenvalues --- 0.64984 0.67222 1.29789 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-6.70211090D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22508 0.77492 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002028 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.24083 0.00000 -0.00000 0.00000 -0.00000 3.24083 R3 2.54101 -0.00000 -0.00000 0.00000 0.00000 2.54101 R4 2.55794 0.00000 0.00000 -0.00000 0.00000 2.55794 R5 1.85483 0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60610 0.00000 -0.00000 -0.00000 -0.00000 2.60610 R7 2.55824 0.00000 0.00000 -0.00000 0.00000 2.55824 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 0.00000 -0.00000 2.49263 R11 2.53144 -0.00000 -0.00000 -0.00000 -0.00000 2.53144 R12 2.74701 -0.00000 -0.00000 0.00000 0.00000 2.74701 R13 2.45495 0.00000 -0.00000 -0.00000 -0.00000 2.45495 R14 2.60338 -0.00000 -0.00000 0.00000 0.00000 2.60338 R15 2.18740 0.00000 -0.00000 0.00000 0.00000 2.18740 R16 2.04202 0.00000 0.00000 -0.00000 0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 -0.00000 -0.00000 0.00000 0.00000 2.86523 R19 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R20 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96306 0.00000 0.00000 0.00000 0.00000 2.96306 R22 2.77293 0.00000 -0.00000 0.00000 0.00000 2.77293 R23 2.79377 0.00000 0.00000 0.00000 0.00000 2.79377 R24 2.77556 0.00000 0.00000 -0.00000 0.00000 2.77556 R25 2.98648 0.00000 -0.00000 -0.00000 -0.00000 2.98648 R26 2.54024 0.00000 -0.00000 0.00000 0.00000 2.54024 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73281 -0.00000 0.00000 -0.00000 -0.00000 2.73281 R29 2.54925 -0.00000 -0.00000 -0.00000 -0.00000 2.54925 R30 2.05726 -0.00000 -0.00000 -0.00000 -0.00000 2.05726 R31 2.51985 0.00000 -0.00000 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1.79678 -0.00000 -0.00000 0.00000 -0.00000 1.79678 A4 1.79616 0.00000 0.00000 -0.00000 0.00000 1.79616 A5 1.90786 0.00000 -0.00000 0.00000 0.00000 1.90786 A6 2.09492 -0.00000 -0.00000 0.00000 0.00000 2.09492 A7 2.28028 -0.00000 0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A9 1.99789 -0.00000 0.00000 -0.00000 -0.00000 1.99789 A10 2.15941 0.00000 -0.00000 0.00000 -0.00000 2.15941 A11 2.12589 0.00000 0.00000 -0.00000 0.00000 2.12589 A12 1.92604 -0.00000 0.00000 -0.00000 0.00000 1.92604 A13 2.21201 -0.00000 0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93105 -0.00000 0.00000 -0.00000 -0.00000 1.93105 A16 1.88965 0.00000 0.00000 -0.00000 -0.00000 1.88965 A17 1.90190 0.00000 -0.00000 0.00000 0.00000 1.90190 A18 1.96151 0.00000 -0.00000 -0.00000 -0.00000 1.96151 A19 1.87389 0.00000 0.00000 0.00000 0.00000 1.87389 A20 1.90506 -0.00000 0.00000 -0.00000 -0.00000 1.90506 A21 1.97114 0.00000 -0.00000 0.00000 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-0.00022 D109 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 0.00000 0.00000 3.14148 D112 -0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00005 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 0.000020 0.000004 NO Predicted change in Energy=-1.614279D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732995 5.276217 7.319069 2 9 0 -1.124213 7.878389 3.771784 3 9 0 3.834138 9.718475 3.960913 4 8 0 3.139146 5.677428 4.877612 5 1 0 3.376328 5.429710 3.957943 6 7 0 5.318620 7.406526 0.969549 7 7 0 4.495092 6.001980 2.519043 8 7 0 4.997056 7.113106 3.110131 9 7 0 2.016966 7.547545 8.471807 10 7 0 -0.448119 9.374176 15.437729 11 6 0 4.708261 6.228169 1.237139 12 6 0 5.478263 7.936431 2.169360 13 6 0 4.934060 7.260099 4.554962 14 6 0 3.530428 6.987308 5.059260 15 6 0 2.380805 8.044515 4.920493 16 6 0 1.044589 7.520261 4.566447 17 6 0 0.090856 8.347813 4.105439 18 6 0 0.283452 9.778346 4.193777 19 6 0 1.558919 10.217522 4.182567 20 6 0 2.589586 9.395872 4.384299 21 6 0 3.039580 7.615158 6.291355 22 6 0 2.290484 6.927914 7.363242 23 6 0 1.090011 5.482135 8.895552 24 6 0 1.333200 6.743672 9.357345 25 6 0 0.942606 7.293542 10.668632 26 6 0 0.246615 6.522443 11.606409 27 6 0 -0.113198 7.052129 12.832584 28 6 0 0.221110 8.374174 13.142848 29 6 0 0.916118 9.154760 12.215190 30 6 0 1.270803 8.614318 10.991122 31 6 0 -0.149267 8.927523 14.412522 32 1 0 4.413410 5.519016 0.476983 33 1 0 5.925092 8.892323 2.399090 34 1 0 0.837687 6.466677 4.694717 35 1 0 -0.579350 10.398572 4.430561 36 1 0 3.646630 8.420325 6.691222 37 1 0 0.580432 4.667288 9.387229 38 1 0 -0.020308 5.496204 11.383053 39 1 0 -0.652160 6.446682 13.551886 40 1 0 1.175047 10.179323 12.455936 41 1 0 1.809095 9.212587 10.267135 42 1 0 5.278726 8.256718 4.810838 43 1 0 5.595409 6.522624 5.016225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245776 0.000000 3 F 5.951947 5.292157 0.000000 4 O 2.845864 4.923750 4.201597 0.000000 5 H 3.744499 5.126944 4.313132 0.981535 0.000000 6 N 7.596798 7.041681 4.061657 4.797171 4.075635 7 N 5.585352 6.055317 4.040815 2.739849 1.910382 8 N 5.634129 6.204303 2.977273 2.938876 2.485833 9 N 2.562884 5.662744 5.325712 4.204148 5.167984 10 N 9.352174 11.780863 12.254532 11.749489 12.726771 11 C 6.837272 6.570038 4.512790 4.002309 3.132787 12 C 6.900962 6.794396 3.014712 4.231926 3.728380 13 C 4.671498 6.139896 2.757958 2.414678 2.476547 14 C 3.356387 4.910937 2.959371 1.379088 1.913833 15 C 3.719717 3.692192 2.415598 2.485965 2.958847 16 C 3.617536 2.337401 3.602832 2.807139 3.190249 17 C 4.739065 1.344647 3.988956 4.125443 4.396750 18 C 5.669020 2.401965 3.558818 5.043823 5.341549 19 C 5.855292 3.583222 2.339830 4.857228 5.126069 20 C 5.130125 4.058354 1.353602 3.791069 4.065856 21 C 2.869496 4.873879 3.238244 2.400705 3.214716 22 C 1.743802 5.046001 4.663254 2.909003 3.875531 23 C 1.714972 6.074357 7.058858 4.514525 5.441505 24 C 2.543192 6.206847 6.650234 4.946344 5.920677 25 C 3.989221 7.223593 7.696411 6.400978 7.377684 26 C 4.705708 8.068402 9.029870 7.372754 8.335959 27 C 6.079567 9.154395 10.069628 8.703397 9.673071 28 C 6.767535 9.480112 9.958365 9.170687 10.148288 29 C 6.299396 8.779703 8.773010 8.418655 9.386734 30 C 4.984025 7.641762 7.563973 7.034986 8.002536 31 C 8.197073 10.736689 11.212905 10.596758 11.574227 32 H 7.352396 6.862042 5.487147 4.584144 3.633262 33 H 7.406490 7.252934 2.737500 4.923426 4.573392 34 H 3.017614 2.587236 4.482341 2.439893 2.839513 35 H 6.318935 2.661237 4.490209 6.026298 6.368701 36 H 3.733846 5.619408 3.029016 3.327192 4.060500 37 H 2.444684 6.689559 8.096048 5.282427 6.154305 38 H 4.431526 8.051386 9.368697 7.234345 8.165403 39 H 6.775467 9.895605 11.082340 9.497830 10.454984 40 H 7.123142 9.273370 8.913392 9.030822 9.981000 41 H 4.918525 7.250790 6.642676 6.581287 7.521455 42 H 5.267525 6.497722 2.223947 3.351865 3.512623 43 H 4.666355 6.967069 3.798581 2.601308 2.690491 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197846 6.630632 6.149572 0.000000 10 N 15.698891 14.237257 13.664993 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830979 15.431862 12 C 1.321300 2.197955 1.339581 7.200878 14.602696 13 C 3.608950 2.433212 1.453655 4.892212 12.323627 14 C 4.483203 2.890354 2.442524 3.774905 11.368315 15 C 4.964650 3.795935 3.315072 3.604329 10.971921 16 C 5.587303 4.289873 4.231858 4.024686 11.128789 17 C 6.168416 5.236113 5.156156 4.838956 11.391431 18 C 6.432270 5.899457 5.522306 5.126703 11.274972 19 C 5.688632 5.399928 4.754819 5.073082 11.463773 20 C 4.802670 4.316090 3.553932 4.522381 11.463265 21 C 5.793028 4.353297 3.768813 2.409291 9.945569 22 C 7.090698 5.402214 5.044679 1.299104 8.870258 23 C 9.187271 7.247391 7.169111 2.303199 7.766203 24 C 9.310106 7.570339 7.251758 1.377652 6.860300 25 C 10.641169 8.983545 8.579164 2.458619 5.385855 26 C 11.817345 10.044932 9.752042 3.743088 4.826390 27 C 13.052274 11.344967 10.983829 4.878464 3.505831 28 C 13.232919 11.694419 11.182815 5.072183 2.591206 29 C 12.202574 10.805755 10.184523 4.219944 3.506286 30 C 10.875455 9.433794 8.845825 2.835792 4.827462 31 C 14.591941 13.098996 12.550728 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589242 16.196316 33 H 2.149183 3.226975 2.128954 7.345731 14.520885 34 H 5.902453 4.280900 4.497680 4.101876 11.203533 35 H 7.464382 6.980966 6.605613 5.585774 11.055512 36 H 6.046560 4.896464 4.044340 2.566716 9.704544 37 H 10.040478 8.017352 8.055467 3.346268 7.734421 38 H 11.857257 9.960688 9.809666 4.102906 5.626907 39 H 13.960183 12.182593 11.890669 5.843230 3.488302 40 H 12.521769 11.278951 10.552417 4.848543 3.489129 41 H 10.100680 8.806560 8.111326 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954261 12.123378 43 H 4.151323 2.778072 2.083240 5.079052 12.379957 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070895 3.611983 1.516217 0.000000 15 C 4.720515 4.144232 2.695929 1.567985 0.000000 16 C 5.116276 5.057340 3.898179 2.589653 1.478400 17 C 5.834421 5.739495 4.984157 3.819870 2.449525 18 C 6.397219 5.871710 5.300961 4.368273 2.816590 19 C 5.874423 4.961617 4.502955 3.884549 2.437620 20 C 4.942443 3.921782 3.176037 2.672441 1.468762 21 C 5.500303 4.800128 2.594259 1.467374 1.580377 22 C 6.623022 6.177010 3.871082 2.617121 2.687374 23 C 8.502916 8.397737 6.064535 4.789396 4.902350 24 C 8.808775 8.382801 6.024597 4.833291 4.740814 25 C 10.211181 9.655212 7.301355 6.185115 5.972727 26 C 11.292238 10.882436 8.499364 7.339257 7.181430 27 C 12.584900 12.072729 9.697272 8.585149 8.355002 28 C 12.902936 12.175660 9.859251 8.844172 8.507647 29 C 11.977600 11.100279 8.855094 7.920846 7.522669 30 C 10.613671 9.797231 7.528447 6.552866 6.197525 31 C 14.299398 13.510972 11.215703 10.236605 9.863040 32 H 1.080589 3.137188 4.464567 4.892116 5.500401 33 H 3.150956 1.079889 2.879945 4.054627 4.431503 34 H 5.195485 5.483845 4.174844 2.766731 2.218505 35 H 7.453123 6.918804 6.345327 5.377942 3.813677 36 H 5.973243 4.902680 2.750856 2.174935 2.208851 37 H 9.268186 9.315239 7.001967 5.728550 5.882069 38 H 11.217606 11.003687 8.618579 7.404152 7.350096 39 H 13.432604 13.013967 10.621306 9.482142 9.287243 40 H 12.407926 11.373736 9.223743 8.393307 7.924276 41 H 9.942471 8.981388 6.797539 5.919190 5.502528 42 H 4.148706 2.668296 1.085134 2.174779 2.907748 43 H 3.892971 3.180757 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344238 0.000000 18 C 2.411879 1.446140 0.000000 19 C 2.772565 2.378438 1.349006 0.000000 20 C 2.436824 2.723939 2.345387 1.333446 0.000000 21 C 2.638997 3.742992 4.083560 3.662191 2.647697 22 C 3.118524 4.179445 4.711545 4.633940 3.879998 23 C 4.785099 5.670591 6.419864 6.697462 6.157717 24 C 4.862005 5.630204 6.080596 6.236738 5.774414 25 C 6.107247 6.701676 6.966526 7.141326 6.828263 26 C 7.154962 7.721450 8.096257 8.395783 8.118189 27 C 8.359943 8.825162 9.067446 9.361543 9.174514 28 C 8.658056 9.038385 9.058777 9.245230 9.130483 29 C 7.822491 8.191476 8.070452 8.128080 8.011335 30 C 6.521088 6.991132 6.966615 7.000692 6.782340 31 C 10.017528 10.326164 10.263230 10.451505 10.406052 32 H 5.663714 6.312865 7.000929 6.629890 5.798574 33 H 5.513556 6.102986 5.986155 4.899022 3.914105 34 H 1.081342 2.108004 3.394889 3.853740 3.427200 35 H 3.307615 2.181855 1.088657 2.160202 3.324110 36 H 3.477844 4.397165 4.403682 3.725829 2.718626 37 H 5.620929 6.456257 7.292671 7.671443 7.171159 38 H 7.190058 7.817140 8.373452 8.753958 8.426240 39 H 9.207043 9.664456 9.977452 10.338870 10.161264 40 H 8.326564 8.617464 8.319795 8.282358 8.232013 41 H 5.995522 6.454972 6.287554 6.172069 5.937215 42 H 4.304650 5.236400 5.258221 4.251640 2.951454 43 H 4.680550 5.870345 6.284349 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447337 6.306966 5.211372 4.269111 2.794650 29 C 6.478526 5.512633 4.953627 3.762258 2.420057 30 C 5.120030 4.128586 3.772886 2.484439 1.398628 31 C 8.822947 7.722898 6.621439 5.702782 4.228332 32 H 6.331520 7.342505 9.050892 9.478834 10.911697 33 H 5.010694 6.458490 8.787002 8.609267 9.786040 34 H 2.952388 3.073172 4.322038 4.697059 6.031781 35 H 4.930173 5.374201 6.847939 6.425678 7.132397 36 H 1.084757 2.125567 4.475303 3.907855 4.939754 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307002 4.852672 2.724090 2.737088 2.160561 39 H 8.228584 6.869501 5.064282 4.650165 3.402000 40 H 6.932062 6.144216 5.894671 4.629252 3.402384 41 H 4.457881 3.726132 4.039133 2.673899 2.143534 42 H 2.759946 4.148503 6.475225 6.207029 7.351421 43 H 3.058080 4.073731 6.035761 6.087743 7.361562 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433683 2.452539 3.717616 32 H 11.926155 13.247698 13.643732 12.776353 11.401929 33 H 11.074121 12.194469 12.175065 11.023363 9.775618 34 H 6.937144 8.214124 8.682720 7.986831 6.666684 35 H 8.197523 9.055936 8.980137 8.023961 7.046105 36 H 6.270656 7.329707 7.304779 6.205588 4.916435 37 H 2.911666 4.247242 5.289120 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631897 9.740241 9.747598 8.640791 7.374771 43 H 8.487646 9.693506 9.917325 8.980480 7.666603 31 32 33 34 35 31 C 0.000000 32 H 15.054407 0.000000 33 H 13.461858 4.166399 0.000000 34 H 10.073012 5.610092 6.085668 0.000000 35 H 10.098935 8.022998 6.978784 4.187788 0.000000 36 H 8.618848 6.900892 4.882271 3.961431 5.184877 37 H 6.628396 9.737024 9.759631 5.032261 7.665590 38 H 4.579111 11.772881 11.295707 6.812622 8.525425 39 H 2.673605 14.052532 13.176732 8.981620 9.940890 40 H 2.673769 13.255217 11.196404 8.610115 8.217823 41 H 4.593547 10.782949 8.885389 6.287726 6.416917 42 H 11.050132 5.198661 2.576491 4.789630 6.248936 43 H 11.272765 4.796777 3.545921 4.768901 7.313934 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634018 2.243057 0.000000 39 H 8.333281 4.693602 2.450813 0.000000 40 H 6.514194 6.336645 4.950915 4.297953 0.000000 41 H 4.097727 4.789947 4.289929 4.949505 2.475368 42 H 2.495266 7.476719 8.882241 10.717162 8.887301 43 H 3.194468 6.906370 8.551393 10.578062 9.394698 41 42 43 41 H 0.000000 42 H 6.536299 0.000000 43 H 7.010288 1.774698 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): 0.3202113 0.0637646 0.0616383 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 2859.4093149358 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000031 -0.000018 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 185. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3206 3079. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 185. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2502 1383. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 A.U. after 3 cycles NFock= 3 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 -0.000000970 0.000000162 -0.000000527 2 9 0.000000580 0.000001905 -0.000000518 3 9 0.000001264 -0.000000145 0.000000687 4 8 -0.000000488 -0.000000022 -0.000000182 5 1 -0.000000374 0.000000045 -0.000000237 6 7 0.000000874 -0.000000239 0.000000590 7 7 -0.000000007 -0.000000203 0.000000080 8 7 0.000000486 -0.000000387 0.000000448 9 7 -0.000000215 -0.000000231 -0.000000072 10 7 -0.000000592 -0.000000587 -0.000000064 11 6 0.000000447 0.000000163 0.000000029 12 6 0.000000865 -0.000000363 0.000000453 13 6 0.000000192 -0.000000675 0.000000404 14 6 0.000000039 0.000000107 0.000000177 15 6 0.000000334 0.000000208 -0.000000071 16 6 0.000000435 0.000000888 -0.000000149 17 6 0.000000779 0.000001370 -0.000000147 18 6 0.000001209 0.000001211 0.000000047 19 6 0.000001575 0.000000825 0.000000385 20 6 0.000001285 0.000000274 0.000000573 21 6 0.000000210 -0.000000373 0.000000371 22 6 -0.000000464 -0.000000102 -0.000000253 23 6 -0.000001266 0.000000038 -0.000000628 24 6 -0.000000698 -0.000000155 -0.000000234 25 6 -0.000000749 -0.000000207 -0.000000249 26 6 -0.000001193 -0.000000131 -0.000000461 27 6 -0.000001109 -0.000000231 -0.000000461 28 6 -0.000000654 -0.000000388 -0.000000157 29 6 -0.000000271 -0.000000525 0.000000089 30 6 -0.000000269 -0.000000362 0.000000055 31 6 -0.000000702 -0.000000498 -0.000000128 32 1 0.000000213 0.000000303 -0.000000007 33 1 0.000001246 -0.000000663 0.000000851 34 1 -0.000000088 0.000000984 -0.000000437 35 1 0.000001518 0.000001594 0.000000080 36 1 0.000000400 -0.000000595 0.000000336 37 1 -0.000001563 0.000000165 -0.000000800 38 1 -0.000001512 0.000000020 -0.000000735 39 1 -0.000001468 -0.000000144 -0.000000643 40 1 0.000000135 -0.000000655 0.000000329 41 1 0.000000080 -0.000000485 0.000000227 42 1 0.000000622 -0.000000856 0.000000626 43 1 -0.000000135 -0.000001039 0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001905 RMS 0.000000654 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 0.000000077 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 25 26 28 33 DE= 3.05D-11 DEPred=-1.61D-11 R=-1.89D+00 Trust test=-1.89D+00 RLast= 5.77D-05 DXMaxT set to 7.50D-02 ITU= -1 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 1 0 1 0 Eigenvalues --- 0.00045 0.00177 0.00282 0.00391 0.00999 Eigenvalues --- 0.01267 0.01416 0.01554 0.01595 0.01818 Eigenvalues --- 0.01852 0.01898 0.01974 0.02049 0.02094 Eigenvalues --- 0.02118 0.02161 0.02171 0.02189 0.02214 Eigenvalues --- 0.02221 0.02234 0.02245 0.02271 0.02390 Eigenvalues --- 0.02463 0.02531 0.02587 0.02624 0.02680 Eigenvalues --- 0.03035 0.03502 0.04024 0.05079 0.05371 Eigenvalues --- 0.05721 0.05754 0.06167 0.06510 0.07375 Eigenvalues --- 0.07937 0.08876 0.09225 0.10156 0.12516 Eigenvalues --- 0.13037 0.14732 0.15760 0.15870 0.15931 Eigenvalues --- 0.15999 0.16002 0.16013 0.16049 0.16110 Eigenvalues --- 0.16506 0.17537 0.19653 0.20474 0.21283 Eigenvalues --- 0.21995 0.22262 0.22911 0.22963 0.23946 Eigenvalues --- 0.24051 0.24165 0.24404 0.24447 0.24986 Eigenvalues --- 0.25073 0.25885 0.25917 0.26541 0.27560 Eigenvalues --- 0.29382 0.29836 0.30721 0.31699 0.32432 Eigenvalues --- 0.33205 0.33849 0.34452 0.34994 0.35114 Eigenvalues --- 0.35271 0.35345 0.35408 0.35424 0.35477 Eigenvalues --- 0.35496 0.35622 0.35699 0.35769 0.35878 Eigenvalues --- 0.36000 0.36152 0.36762 0.40440 0.42222 Eigenvalues --- 0.42757 0.44166 0.44968 0.46048 0.46650 Eigenvalues --- 0.46941 0.47734 0.48294 0.49501 0.50085 Eigenvalues --- 0.50774 0.51595 0.52042 0.52626 0.53451 Eigenvalues --- 0.54773 0.56202 0.56568 0.58906 0.60980 Eigenvalues --- 0.64931 0.67119 1.42052 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-1.56636746D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44080 0.55920 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001959 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 -0.00000 0.00000 0.00000 3.29531 R2 3.24083 0.00000 0.00000 0.00000 0.00000 3.24083 R3 2.54101 0.00000 -0.00000 -0.00000 -0.00000 2.54101 R4 2.55794 -0.00000 -0.00000 0.00000 0.00000 2.55794 R5 1.85483 0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60610 0.00000 0.00000 0.00000 0.00000 2.60610 R7 2.55824 -0.00000 -0.00000 0.00000 0.00000 2.55824 R8 2.49689 -0.00000 -0.00000 0.00000 0.00000 2.49689 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53144 0.00000 0.00000 -0.00000 -0.00000 2.53144 R12 2.74701 0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60338 0.00000 -0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 0.00000 -0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06492 -0.00000 0.00000 -0.00000 0.00000 2.06492 R21 2.96306 -0.00000 -0.00000 -0.00000 -0.00000 2.96306 R22 2.77293 -0.00000 -0.00000 0.00000 0.00000 2.77293 R23 2.79377 -0.00000 -0.00000 0.00000 0.00000 2.79377 R24 2.77556 -0.00000 -0.00000 0.00000 0.00000 2.77556 R25 2.98648 0.00000 0.00000 0.00000 0.00000 2.98648 R26 2.54024 0.00000 -0.00000 0.00000 -0.00000 2.54024 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73281 0.00000 0.00000 -0.00000 0.00000 2.73281 R29 2.54925 0.00000 0.00000 -0.00000 -0.00000 2.54925 R30 2.05726 0.00000 0.00000 -0.00000 -0.00000 2.05726 R31 2.51985 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 1.79678 A4 1.79616 -0.00000 -0.00000 0.00000 0.00000 1.79616 A5 1.90786 -0.00000 -0.00000 0.00000 0.00000 1.90786 A6 2.09492 -0.00000 -0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A9 1.99789 0.00000 0.00000 -0.00000 -0.00000 1.99789 A10 2.15941 0.00000 0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 -0.00000 -0.00000 0.00000 0.00000 2.12589 A12 1.92604 -0.00000 -0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 0.00000 0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93105 0.00000 0.00000 0.00000 0.00000 1.93105 A16 1.88965 -0.00000 0.00000 0.00000 0.00000 1.88965 A17 1.90190 -0.00000 -0.00000 -0.00000 -0.00000 1.90190 A18 1.96151 -0.00000 0.00000 -0.00000 -0.00000 1.96151 A19 1.87389 -0.00000 -0.00000 0.00000 0.00000 1.87389 A20 1.90506 0.00000 0.00000 -0.00000 -0.00000 1.90506 A21 1.97114 0.00000 -0.00000 0.00000 -0.00000 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0.00000 2.12019 A59 2.08866 0.00000 -0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 -0.00000 -0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 0.00000 0.00000 0.00000 0.00000 2.10874 A62 2.10157 -0.00000 -0.00000 0.00000 -0.00000 2.10157 A63 2.07288 0.00000 0.00000 -0.00000 -0.00000 2.07288 A64 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A65 2.09876 0.00000 0.00000 -0.00000 -0.00000 2.09876 A66 2.09412 -0.00000 -0.00000 0.00000 -0.00000 2.09412 A67 2.09399 0.00000 -0.00000 -0.00000 -0.00000 2.09399 A68 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09528 0.00000 0.00000 -0.00000 0.00000 2.09528 A70 2.09018 0.00000 0.00000 0.00000 0.00000 2.09018 A71 2.09368 -0.00000 -0.00000 -0.00000 -0.00000 2.09368 A72 2.09932 -0.00000 0.00000 -0.00000 -0.00000 2.09932 A73 2.10883 -0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07645 -0.00000 -0.00000 0.00000 -0.00000 2.07645 A75 2.09791 0.00000 0.00000 -0.00000 -0.00000 2.09791 A76 3.14156 0.00000 -0.00000 -0.00000 -0.00000 3.14156 A77 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0.00000 -0.00000 -0.00000 0.00024 D91 0.00010 -0.00000 0.00000 -0.00000 0.00000 0.00010 D92 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14133 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14143 D94 0.00009 0.00000 0.00000 0.00000 0.00000 0.00010 D95 0.00015 0.00000 -0.00000 0.00000 0.00000 0.00015 D96 -3.14151 0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00023 0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 D100 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D101 0.00012 -0.00000 -0.00000 0.00000 0.00000 0.00012 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D104 0.00019 0.00000 -0.00000 0.00000 0.00000 0.00019 D105 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 -0.00000 0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 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=-1.895709D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732961 5.276229 7.319058 2 9 0 -1.124213 7.878385 3.771748 3 9 0 3.834134 9.718479 3.960912 4 8 0 3.139140 5.677431 4.877613 5 1 0 3.376332 5.429710 3.957948 6 7 0 5.318640 7.406519 0.969561 7 7 0 4.495111 6.001974 2.519056 8 7 0 4.997062 7.113106 3.110143 9 7 0 2.016950 7.547550 8.471803 10 7 0 -0.448070 9.374159 15.437754 11 6 0 4.708288 6.228158 1.237153 12 6 0 5.478271 7.936431 2.169372 13 6 0 4.934055 7.260104 4.554973 14 6 0 3.530420 6.987312 5.059261 15 6 0 2.380797 8.044517 4.920484 16 6 0 1.044584 7.520261 4.566427 17 6 0 0.090852 8.347811 4.105413 18 6 0 0.283445 9.778345 4.193753 19 6 0 1.558911 10.217522 4.182552 20 6 0 2.589579 9.395875 4.384290 21 6 0 3.039563 7.615164 6.291351 22 6 0 2.290461 6.927921 7.363236 23 6 0 1.089981 5.482145 8.895543 24 6 0 1.333182 6.743678 9.357340 25 6 0 0.942599 7.293544 10.668633 26 6 0 0.246620 6.522441 11.606416 27 6 0 -0.113179 7.052123 12.832597 28 6 0 0.221131 8.374168 13.142860 29 6 0 0.916126 9.154758 12.215197 30 6 0 1.270798 8.614320 10.991123 31 6 0 -0.149230 8.927511 14.412541 32 1 0 4.413449 5.519000 0.476997 33 1 0 5.925091 8.892326 2.399101 34 1 0 0.837683 6.466676 4.694694 35 1 0 -0.579359 10.398569 4.430531 36 1 0 3.646609 8.420333 6.691220 37 1 0 0.580399 4.667299 9.387218 38 1 0 -0.020302 5.496202 11.383060 39 1 0 -0.652131 6.446673 13.551903 40 1 0 1.175057 10.179320 12.455943 41 1 0 1.809081 9.212592 10.267131 42 1 0 5.278718 8.256724 4.810848 43 1 0 5.595402 6.522631 5.016243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245766 0.000000 3 F 5.951946 5.292157 0.000000 4 O 2.845866 4.923750 4.201598 0.000000 5 H 3.744501 5.126947 4.313135 0.981535 0.000000 6 N 7.596798 7.041680 4.061662 4.797170 4.075634 7 N 5.585356 6.055325 4.040823 2.739850 1.910383 8 N 5.634132 6.204303 2.977278 2.938876 2.485832 9 N 2.562884 5.662762 5.325714 4.204148 5.167984 10 N 9.352174 11.780926 12.254539 11.749487 12.726771 11 C 6.837274 6.570045 4.512798 4.002310 3.132787 12 C 6.900963 6.794392 3.014714 4.231925 3.728378 13 C 4.671502 6.139896 2.757960 2.414678 2.476547 14 C 3.356389 4.910937 2.959372 1.379088 1.913834 15 C 3.719714 3.692192 2.415598 2.485965 2.958849 16 C 3.617530 2.337401 3.602832 2.807138 3.190251 17 C 4.739056 1.344647 3.988955 4.125443 4.396753 18 C 5.669010 2.401965 3.558818 5.043823 5.341552 19 C 5.855284 3.583222 2.339830 4.857228 5.126072 20 C 5.130121 4.058354 1.353602 3.791070 4.065860 21 C 2.869496 4.873880 3.238244 2.400704 3.214716 22 C 1.743802 5.046005 4.663254 2.909003 3.875531 23 C 1.714972 6.074364 7.058858 4.514526 5.441506 24 C 2.543192 6.206866 6.650236 4.946344 5.920677 25 C 3.989221 7.223626 7.696414 6.400978 7.377684 26 C 4.705708 8.068444 9.029874 7.372754 8.335960 27 C 6.079567 9.154446 10.069633 8.703397 9.673071 28 C 6.767535 9.480163 9.958370 9.170686 10.148288 29 C 6.299396 8.779746 8.773014 8.418654 9.386734 30 C 4.984025 7.641797 7.563975 7.034985 8.002535 31 C 8.197073 10.736747 11.212911 10.596756 11.574227 32 H 7.352398 6.862053 5.487157 4.584145 3.633263 33 H 7.406490 7.252925 2.737496 4.923423 4.573389 34 H 3.017610 2.587236 4.482340 2.439891 2.839512 35 H 6.318922 2.661238 4.490209 6.026297 6.368704 36 H 3.733848 5.619409 3.029015 3.327192 4.060500 37 H 2.444684 6.689564 8.096048 5.282429 6.154306 38 H 4.431527 8.051427 9.368701 7.234345 8.165405 39 H 6.775467 9.895660 11.082346 9.497830 10.454985 40 H 7.123142 9.273413 8.913395 9.030820 9.980999 41 H 4.918525 7.250816 6.642677 6.581286 7.521454 42 H 5.267529 6.497721 2.223947 3.351865 3.512623 43 H 4.666361 6.967069 3.798583 2.601308 2.690490 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197846 6.630633 6.149571 0.000000 10 N 15.698890 14.237255 13.664985 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830981 15.431864 12 C 1.321300 2.197955 1.339581 7.200876 14.602689 13 C 3.608950 2.433212 1.453655 4.892207 12.323613 14 C 4.483203 2.890357 2.442524 3.774905 11.368313 15 C 4.964650 3.795941 3.315073 3.604335 10.971938 16 C 5.587302 4.289879 4.231859 4.024699 11.128823 17 C 6.168417 5.236123 5.156157 4.838970 11.391478 18 C 6.432275 5.899468 5.522309 5.126714 11.275019 19 C 5.688638 5.399939 4.754823 5.073089 11.463805 20 C 4.802675 4.316100 3.553936 4.522385 11.463282 21 C 5.793028 4.353300 3.768814 2.409290 9.945568 22 C 7.090698 5.402216 5.044679 1.299104 8.870258 23 C 9.187271 7.247394 7.169112 2.303199 7.766203 24 C 9.310106 7.570341 7.251757 1.377652 6.860300 25 C 10.641169 8.983546 8.579160 2.458619 5.385856 26 C 11.817345 10.044933 9.752038 3.743088 4.826390 27 C 13.052274 11.344967 10.983824 4.878464 3.505831 28 C 13.232919 11.694419 11.182809 5.072182 2.591206 29 C 12.202573 10.805755 10.184518 4.219944 3.506286 30 C 10.875455 9.433794 8.845821 2.835791 4.827462 31 C 14.591941 13.098995 12.550721 6.472171 1.157524 32 H 2.150516 2.099985 3.132928 8.589246 16.196323 33 H 2.149183 3.226976 2.128954 7.345727 14.520875 34 H 5.902448 4.280903 4.497678 4.101892 11.203569 35 H 7.464387 6.980977 6.605617 5.585786 11.055569 36 H 6.046560 4.896466 4.044340 2.566713 9.704537 37 H 10.040478 8.017355 8.055468 3.346268 7.734421 38 H 11.857258 9.960689 9.809662 4.102906 5.626907 39 H 13.960184 12.182593 11.890663 5.843230 3.488302 40 H 12.521768 11.278950 10.552411 4.848543 3.489129 41 H 10.100679 8.806560 8.111323 2.457392 5.644127 42 H 3.934453 3.309116 2.068717 4.954256 12.123362 43 H 4.151323 2.778069 2.083239 5.079043 12.379930 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481926 2.538638 0.000000 14 C 4.070897 3.611981 1.516217 0.000000 15 C 4.720519 4.144230 2.695928 1.567984 0.000000 16 C 5.116281 5.057336 3.898179 2.589652 1.478400 17 C 5.834429 5.739492 4.984157 3.819870 2.449525 18 C 6.397229 5.871710 5.300961 4.368273 2.816590 19 C 5.874434 4.961617 4.502956 3.884549 2.437620 20 C 4.942452 3.921783 3.176038 2.672441 1.468762 21 C 5.500305 4.800128 2.594259 1.467374 1.580378 22 C 6.623024 6.177009 3.871082 2.617122 2.687375 23 C 8.502918 8.397736 6.064535 4.789397 4.902352 24 C 8.808777 8.382799 6.024593 4.833291 4.740820 25 C 10.211184 9.655208 7.301347 6.185115 5.972737 26 C 11.292241 10.882432 8.499355 7.339256 7.181442 27 C 12.584903 12.072724 9.697262 8.585148 8.355016 28 C 12.902938 12.175655 9.859240 8.844170 8.507662 29 C 11.977602 11.100274 8.855083 7.920844 7.522682 30 C 10.613673 9.797227 7.528438 6.552865 6.197535 31 C 14.299400 13.510966 11.215689 10.236603 9.863056 32 H 1.080589 3.137188 4.464567 4.892118 5.500408 33 H 3.150956 1.079889 2.879945 4.054624 4.431498 34 H 5.195485 5.483838 4.174842 2.766731 2.218505 35 H 7.453134 6.918804 6.345328 5.377941 3.813677 36 H 5.973244 4.902679 2.750855 2.174934 2.208852 37 H 9.268188 9.315239 7.001968 5.728551 5.882070 38 H 11.217609 11.003684 8.618571 7.404152 7.350107 39 H 13.432606 13.013962 10.621294 9.482141 9.287258 40 H 12.407928 11.373731 9.223732 8.393305 7.924288 41 H 9.942473 8.981384 6.797531 5.919189 5.502536 42 H 4.148706 2.668296 1.085134 2.174778 2.907748 43 H 3.892969 3.180758 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344238 0.000000 18 C 2.411879 1.446140 0.000000 19 C 2.772564 2.378438 1.349006 0.000000 20 C 2.436825 2.723940 2.345388 1.333446 0.000000 21 C 2.638998 3.742992 4.083559 3.662190 2.647697 22 C 3.118528 4.179447 4.711544 4.633939 3.879998 23 C 4.785104 5.670595 6.419865 6.697461 6.157717 24 C 4.862018 5.630219 6.080607 6.236745 5.774418 25 C 6.107267 6.701701 6.966547 7.141340 6.828271 26 C 7.154986 7.721482 8.096285 8.395802 8.118200 27 C 8.359972 8.825201 9.067482 9.361566 9.174528 28 C 8.658085 9.038425 9.058815 9.245255 9.130497 29 C 7.822517 8.191510 8.070484 8.128102 8.011347 30 C 6.521109 6.991159 6.966639 7.000708 6.782349 31 C 10.017560 10.326209 10.263273 10.451534 10.406068 32 H 5.663721 6.312877 7.000944 6.629904 5.798586 33 H 5.513549 6.102978 5.986148 4.899017 3.914100 34 H 1.081342 2.108004 3.394889 3.853740 3.427200 35 H 3.307615 2.181855 1.088656 2.160202 3.324110 36 H 3.477846 4.397165 4.403681 3.725827 2.718624 37 H 5.620932 6.456259 7.292671 7.671441 7.171159 38 H 7.190082 7.817172 8.373479 8.753976 8.426251 39 H 9.207074 9.664498 9.977490 10.338895 10.161279 40 H 8.326589 8.617499 8.319829 8.282380 8.232025 41 H 5.995538 6.454993 6.287573 6.172081 5.937221 42 H 4.304650 5.236400 5.258221 4.251640 2.951454 43 H 4.680550 5.870346 6.284349 5.535387 4.205932 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864287 3.588322 2.539043 1.474583 0.000000 26 C 6.102825 4.727185 3.023625 2.507569 1.399437 27 C 7.283178 5.975518 4.405998 3.776838 2.419854 28 C 7.447336 6.306966 5.211373 4.269111 2.794650 29 C 6.478525 5.512633 4.953627 3.762258 2.420058 30 C 5.120029 4.128586 3.772886 2.484439 1.398628 31 C 8.822946 7.722898 6.621440 5.702782 4.228332 32 H 6.331523 7.342508 9.050895 9.478839 10.911702 33 H 5.010691 6.458487 8.787000 8.609263 9.786035 34 H 2.952391 3.073179 4.322047 4.697076 6.031804 35 H 4.930171 5.374199 6.847938 6.425689 7.132422 36 H 1.084757 2.125567 4.475302 3.907852 4.939750 37 H 4.931712 3.482991 1.079533 2.208829 2.944551 38 H 6.307001 4.852672 2.724090 2.737089 2.160561 39 H 8.228583 6.869501 5.064283 4.650165 3.402000 40 H 6.932061 6.144216 5.894671 4.629252 3.402384 41 H 4.457879 3.726132 4.039133 2.673899 2.143534 42 H 2.759947 4.148503 6.475225 6.207025 7.351414 43 H 3.058079 4.073729 6.035760 6.087735 7.361548 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433683 2.452539 3.717616 32 H 11.926161 13.247704 13.643739 12.776359 11.401934 33 H 11.074115 12.194461 12.175057 11.023354 9.775611 34 H 6.937173 8.214155 8.682752 7.986859 6.666707 35 H 8.197556 9.055977 8.980181 8.023999 7.046133 36 H 6.270651 7.329700 7.304772 6.205581 4.916429 37 H 2.911666 4.247242 5.289121 5.314835 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631888 9.740230 9.747585 8.640779 7.374761 43 H 8.487629 9.693485 9.917303 8.980460 7.666587 31 32 33 34 35 31 C 0.000000 32 H 15.054414 0.000000 33 H 13.461848 4.166399 0.000000 34 H 10.073047 5.610094 6.085659 0.000000 35 H 10.098987 8.023014 6.978778 4.187789 0.000000 36 H 8.618841 6.900895 4.882269 3.961433 5.184876 37 H 6.628396 9.737027 9.759629 5.032269 7.665587 38 H 4.579111 11.772887 11.295701 6.812650 8.525456 39 H 2.673605 14.052539 13.176724 8.981654 9.940936 40 H 2.673769 13.255222 11.196395 8.610142 8.217864 41 H 4.593547 10.782954 8.885382 6.287745 6.416937 42 H 11.050117 5.198662 2.576492 4.789629 6.248936 43 H 11.272740 4.796774 3.545924 4.768900 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634013 2.243058 0.000000 39 H 8.333274 4.693602 2.450813 0.000000 40 H 6.514187 6.336645 4.950915 4.297953 0.000000 41 H 4.097722 4.789947 4.289929 4.949505 2.475368 42 H 2.495265 7.476720 8.882233 10.717150 8.887289 43 H 3.194466 6.906369 8.551377 10.578040 9.394678 41 42 43 41 H 0.000000 42 H 6.536291 0.000000 43 H 7.010275 1.774698 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): 0.3202102 0.0637645 0.0616382 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 2859.4085629874 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000030 0.000017 -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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1120. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2068 296. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1120. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 2225 2132. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000000942 0.000000071 -0.000000515 2 9 0.000000679 0.000001971 -0.000000405 3 9 0.000001250 -0.000000175 0.000000680 4 8 -0.000000465 -0.000000047 -0.000000253 5 1 -0.000000408 0.000000090 -0.000000203 6 7 0.000000836 -0.000000130 0.000000439 7 7 0.000000021 -0.000000051 0.000000176 8 7 0.000000440 -0.000000559 0.000000332 9 7 -0.000000328 -0.000000219 0.000000011 10 7 -0.000000791 -0.000000404 0.000000156 11 6 0.000000366 0.000000169 0.000000126 12 6 0.000000914 -0.000000449 0.000000613 13 6 0.000000344 -0.000000644 0.000000315 14 6 0.000000113 -0.000000262 0.000000106 15 6 0.000000532 0.000000455 0.000000099 16 6 0.000000371 0.000000823 -0.000000223 17 6 0.000000621 0.000001364 -0.000000209 18 6 0.000001323 0.000001293 0.000000125 19 6 0.000001646 0.000000732 0.000000479 20 6 0.000001124 0.000000323 0.000000281 21 6 0.000000051 -0.000000213 0.000000147 22 6 -0.000000285 -0.000000171 -0.000000055 23 6 -0.000001137 0.000000010 -0.000000495 24 6 -0.000000716 -0.000000109 -0.000000382 25 6 -0.000000690 -0.000000264 -0.000000233 26 6 -0.000001199 -0.000000135 -0.000000466 27 6 -0.000001201 -0.000000268 -0.000000501 28 6 -0.000000683 -0.000000333 -0.000000180 29 6 -0.000000212 -0.000000520 0.000000072 30 6 -0.000000194 -0.000000370 0.000000090 31 6 -0.000000559 -0.000000691 -0.000000370 32 1 0.000000147 0.000000327 -0.000000023 33 1 0.000001282 -0.000000672 0.000000840 34 1 -0.000000105 0.000000941 -0.000000400 35 1 0.000001491 0.000001571 0.000000105 36 1 0.000000357 -0.000000546 0.000000393 37 1 -0.000001577 0.000000185 -0.000000824 38 1 -0.000001562 0.000000048 -0.000000748 39 1 -0.000001554 -0.000000115 -0.000000682 40 1 0.000000142 -0.000000652 0.000000328 41 1 0.000000122 -0.000000516 0.000000269 42 1 0.000000605 -0.000000851 0.000000627 43 1 -0.000000170 -0.000001010 0.000000359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001971 RMS 0.000000656 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 0.000000091 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 25 26 28 34 DE= -9.55D-12 DEPred=-1.90D-11 R= 5.04D-01 Trust test= 5.04D-01 RLast= 4.53D-05 DXMaxT set to 7.50D-02 ITU= 0 -1 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 1 0 1 0 Eigenvalues --- 0.00042 0.00187 0.00237 0.00365 0.00916 Eigenvalues --- 0.01179 0.01456 0.01534 0.01587 0.01824 Eigenvalues --- 0.01846 0.01923 0.01984 0.02035 0.02113 Eigenvalues --- 0.02126 0.02156 0.02171 0.02189 0.02215 Eigenvalues --- 0.02223 0.02234 0.02244 0.02291 0.02356 Eigenvalues --- 0.02452 0.02530 0.02581 0.02625 0.02797 Eigenvalues --- 0.03009 0.03537 0.04245 0.05124 0.05562 Eigenvalues --- 0.05705 0.05760 0.06092 0.06617 0.07375 Eigenvalues --- 0.07716 0.08660 0.09133 0.09943 0.12328 Eigenvalues --- 0.13124 0.14565 0.15780 0.15873 0.15923 Eigenvalues --- 0.15978 0.16001 0.16003 0.16013 0.16119 Eigenvalues --- 0.16494 0.17750 0.19720 0.20713 0.21229 Eigenvalues --- 0.22011 0.22432 0.22797 0.22902 0.23931 Eigenvalues --- 0.24060 0.24228 0.24380 0.24427 0.24994 Eigenvalues --- 0.25095 0.25804 0.25902 0.26652 0.27615 Eigenvalues --- 0.29472 0.29875 0.30467 0.31768 0.32414 Eigenvalues --- 0.33207 0.33904 0.34435 0.34988 0.35063 Eigenvalues --- 0.35225 0.35335 0.35380 0.35428 0.35460 Eigenvalues --- 0.35476 0.35606 0.35632 0.35806 0.35842 Eigenvalues --- 0.35993 0.36138 0.36822 0.40407 0.42222 Eigenvalues --- 0.42756 0.43673 0.44156 0.46033 0.46507 Eigenvalues --- 0.46952 0.47956 0.48237 0.49468 0.49549 Eigenvalues --- 0.50733 0.51038 0.51990 0.52761 0.53574 Eigenvalues --- 0.54594 0.56187 0.56586 0.58793 0.60930 Eigenvalues --- 0.64950 0.67101 1.34393 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.66334852D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73151 0.26849 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005264 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 -0.00000 0.00000 0.00000 3.29531 R2 3.24083 -0.00000 -0.00000 -0.00000 -0.00000 3.24083 R3 2.54101 -0.00000 0.00000 0.00000 0.00000 2.54102 R4 2.55794 -0.00000 -0.00000 0.00000 -0.00000 2.55794 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60610 0.00000 -0.00000 -0.00000 -0.00000 2.60610 R7 2.55824 -0.00000 -0.00000 0.00000 0.00000 2.55824 R8 2.49689 -0.00000 -0.00000 0.00000 0.00000 2.49690 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53144 0.00000 0.00000 -0.00000 -0.00000 2.53144 R12 2.74701 -0.00000 0.00000 -0.00000 0.00000 2.74701 R13 2.45495 0.00000 -0.00000 -0.00000 -0.00000 2.45495 R14 2.60338 -0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86523 0.00000 0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 0.00000 -0.00000 0.00000 0.00000 2.05061 R20 2.06492 -0.00000 -0.00000 0.00000 0.00000 2.06492 R21 2.96306 0.00000 0.00000 -0.00000 -0.00000 2.96306 R22 2.77293 0.00000 -0.00000 -0.00000 -0.00000 2.77293 R23 2.79377 0.00000 -0.00000 -0.00000 -0.00000 2.79377 R24 2.77556 -0.00000 -0.00000 -0.00000 -0.00000 2.77556 R25 2.98648 -0.00000 -0.00000 0.00000 0.00000 2.98648 R26 2.54024 0.00000 0.00000 -0.00000 -0.00000 2.54024 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73281 0.00000 -0.00000 -0.00000 -0.00000 2.73281 R29 2.54925 0.00000 0.00000 0.00000 0.00000 2.54925 R30 2.05726 0.00000 0.00000 0.00000 0.00000 2.05726 R31 2.51985 -0.00000 0.00000 0.00000 0.00000 2.51985 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.04989 -0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 0.00000 0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 0.00000 0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 0.00000 0.00000 2.04781 R41 2.64280 0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 -0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 0.00000 -0.00000 -0.00000 2.64082 R44 2.70927 -0.00000 -0.00000 0.00000 0.00000 2.70927 R45 2.61590 -0.00000 -0.00000 0.00000 0.00000 2.61590 R46 2.04818 0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 0.00000 0.00000 2.04566 A1 1.55364 0.00000 0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 -0.00000 -0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 -0.00000 0.00000 0.00000 1.79616 A5 1.90786 0.00000 -0.00000 -0.00000 -0.00000 1.90786 A6 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28028 -0.00000 -0.00000 0.00000 -0.00000 2.28028 A8 1.95486 -0.00000 -0.00000 0.00000 0.00000 1.95486 A9 1.99789 0.00000 0.00000 0.00000 0.00000 1.99789 A10 2.15941 -0.00000 0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 -0.00000 -0.00000 0.00000 0.00000 2.12589 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21201 -0.00000 0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93105 -0.00000 -0.00000 0.00000 -0.00000 1.93105 A16 1.88965 0.00000 -0.00000 0.00000 0.00000 1.88965 A17 1.90190 0.00000 0.00000 -0.00000 -0.00000 1.90190 A18 1.96151 0.00000 0.00000 -0.00000 -0.00000 1.96151 A19 1.87389 -0.00000 -0.00000 0.00000 0.00000 1.87389 A20 1.90506 -0.00000 0.00000 -0.00000 -0.00000 1.90506 A21 1.97114 -0.00000 0.00000 -0.00000 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0.00000 0.00000 2.76701 D74 -0.24008 0.00000 -0.00000 0.00000 0.00000 -0.24008 D75 -0.09116 0.00000 0.00000 0.00004 0.00005 -0.09111 D76 3.02333 0.00000 0.00000 0.00004 0.00005 3.02338 D77 1.24783 0.00000 0.00000 0.00004 0.00004 1.24787 D78 -1.92087 0.00000 0.00000 0.00004 0.00004 -1.92082 D79 -2.68776 0.00000 0.00000 0.00004 0.00004 -2.68771 D80 0.42673 0.00000 0.00000 0.00004 0.00004 0.42677 D81 0.00534 -0.00000 -0.00000 -0.00000 -0.00000 0.00534 D82 -3.13557 -0.00000 -0.00000 -0.00001 -0.00001 -3.13558 D83 3.13997 0.00000 0.00000 0.00000 0.00000 3.13998 D84 -0.00094 -0.00000 -0.00000 0.00000 -0.00000 -0.00094 D85 3.14121 -0.00000 -0.00000 0.00002 0.00001 3.14122 D86 -0.00040 -0.00000 -0.00000 0.00002 0.00002 -0.00038 D87 -0.00110 -0.00000 -0.00000 0.00002 0.00002 -0.00108 D88 3.14048 0.00000 -0.00000 0.00002 0.00002 3.14050 D89 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14150 D90 0.00024 0.00000 0.00000 0.00000 0.00000 0.00025 D91 0.00010 0.00000 -0.00000 0.00000 0.00000 0.00010 D92 -3.14133 -0.00000 -0.00000 0.00000 0.00000 -3.14133 D93 -3.14143 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D94 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D95 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D96 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14121 0.00000 0.00000 -0.00000 0.00000 3.14121 D100 -0.00026 0.00000 0.00000 -0.00000 -0.00000 -0.00026 D101 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D104 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 -0.00000 -0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-3.699571D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733036 5.276197 7.319082 2 9 0 -1.124214 7.878431 3.771841 3 9 0 3.834158 9.718471 3.960922 4 8 0 3.139138 5.677422 4.877600 5 1 0 3.376314 5.429707 3.957929 6 7 0 5.318601 7.406525 0.969532 7 7 0 4.495067 6.001979 2.519023 8 7 0 4.997046 7.113096 3.110115 9 7 0 2.016975 7.547537 8.471805 10 7 0 -0.448183 9.374197 15.437694 11 6 0 4.708231 6.228173 1.237120 12 6 0 5.478258 7.936421 2.169346 13 6 0 4.934064 7.260079 4.554948 14 6 0 3.530433 6.987297 5.059255 15 6 0 2.380821 8.044517 4.920506 16 6 0 1.044595 7.520277 4.566472 17 6 0 0.090864 8.347841 4.105483 18 6 0 0.283475 9.778372 4.193829 19 6 0 1.558945 10.217537 4.182605 20 6 0 2.589608 9.395876 4.384319 21 6 0 3.039604 7.615143 6.291360 22 6 0 2.290506 6.927900 7.363246 23 6 0 1.090045 5.482118 8.895562 24 6 0 1.333216 6.743662 9.357346 25 6 0 0.942608 7.293538 10.668626 26 6 0 0.246650 6.522428 11.606420 27 6 0 -0.113178 7.052121 12.832587 28 6 0 0.221079 8.374184 13.142827 29 6 0 0.916054 9.154781 12.215154 30 6 0 1.270755 8.614331 10.991094 31 6 0 -0.149314 8.927540 14.412493 32 1 0 4.413367 5.519029 0.476960 33 1 0 5.925098 8.892307 2.399079 34 1 0 0.837686 6.466693 4.694737 35 1 0 -0.579318 10.398604 4.430630 36 1 0 3.646665 8.420302 6.691226 37 1 0 0.580472 4.667269 9.387241 38 1 0 -0.020232 5.496175 11.383083 39 1 0 -0.652113 6.446665 13.551902 40 1 0 1.174944 10.179358 12.455882 41 1 0 1.809021 9.212610 10.267094 42 1 0 5.278741 8.256693 4.810827 43 1 0 5.595411 6.522594 5.016198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245800 0.000000 3 F 5.951954 5.292159 0.000000 4 O 2.845863 4.923749 4.201598 0.000000 5 H 3.744500 5.126951 4.313134 0.981535 0.000000 6 N 7.596800 7.041697 4.061659 4.797172 4.075635 7 N 5.585351 6.055323 4.040815 2.739848 1.910380 8 N 5.634125 6.204308 2.977274 2.938875 2.485831 9 N 2.562884 5.662704 5.325709 4.204151 5.167986 10 N 9.352174 11.780766 12.254520 11.749493 12.726774 11 C 6.837274 6.570051 4.512791 4.002309 3.132787 12 C 6.900961 6.794408 3.014715 4.231926 3.728379 13 C 4.671489 6.139897 2.757961 2.414678 2.476545 14 C 3.356385 4.910936 2.959374 1.379088 1.913833 15 C 3.719730 3.692192 2.415598 2.485965 2.958849 16 C 3.617556 2.337401 3.602833 2.807138 3.190254 17 C 4.739087 1.344647 3.988957 4.125443 4.396756 18 C 5.669040 2.401965 3.558818 5.043822 5.341553 19 C 5.855308 3.583223 2.339830 4.857228 5.126073 20 C 5.130138 4.058354 1.353602 3.791070 4.065859 21 C 2.869496 4.873877 3.238247 2.400705 3.214716 22 C 1.743803 5.045989 4.663256 2.909005 3.875532 23 C 1.714972 6.074353 7.058860 4.514525 5.441506 24 C 2.543193 6.206813 6.650233 4.946347 5.920679 25 C 3.989222 7.223538 7.696406 6.400981 7.377686 26 C 4.705709 8.068372 9.029869 7.372756 8.335961 27 C 6.079568 9.154349 10.069624 8.703400 9.673073 28 C 6.767536 9.480030 9.958355 9.170691 10.148291 29 C 6.299397 8.779596 8.772994 8.418659 9.386737 30 C 4.984026 7.641665 7.563959 7.034991 8.002538 31 C 8.197074 10.736598 11.212893 10.596762 11.574230 32 H 7.352400 6.862056 5.487147 4.584145 3.633263 33 H 7.406488 7.252945 2.737504 4.923426 4.573391 34 H 3.017636 2.587236 4.482341 2.439891 2.839517 35 H 6.318955 2.661238 4.490209 6.026297 6.368705 36 H 3.733842 5.619405 3.029019 3.327193 4.060500 37 H 2.444683 6.689561 8.096052 5.282427 6.154306 38 H 4.431528 8.051392 9.368702 7.234346 8.165406 39 H 6.775468 9.895576 11.082339 9.497832 10.454987 40 H 7.123143 9.273239 8.913370 9.030827 9.981003 41 H 4.918526 7.250670 6.642656 6.581292 7.521458 42 H 5.267516 6.497723 2.223950 3.351865 3.512622 43 H 4.666339 6.967070 3.798585 2.601308 2.690488 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197848 6.630633 6.149576 0.000000 10 N 15.698893 14.237261 13.665002 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830980 15.431862 12 C 1.321300 2.197955 1.339580 7.200881 14.602703 13 C 3.608950 2.433212 1.453655 4.892219 12.323645 14 C 4.483205 2.890354 2.442524 3.774907 11.368318 15 C 4.964653 3.795934 3.315071 3.604317 10.971898 16 C 5.587311 4.289875 4.231860 4.024660 11.128741 17 C 6.168428 5.236118 5.156160 4.838921 11.391355 18 C 6.432282 5.899460 5.522309 5.126668 11.274891 19 C 5.688641 5.399930 4.754822 5.073058 11.463717 20 C 4.802675 4.316091 3.553933 4.522367 11.463234 21 C 5.793030 4.353297 3.768813 2.409291 9.945570 22 C 7.090700 5.402214 5.044679 1.299103 8.870258 23 C 9.187272 7.247391 7.169110 2.303198 7.766203 24 C 9.310108 7.570341 7.251761 1.377652 6.860300 25 C 10.641171 8.983547 8.579168 2.458619 5.385856 26 C 11.817347 10.044933 9.752043 3.743088 4.826389 27 C 13.052276 11.344969 10.983833 4.878464 3.505830 28 C 13.232922 11.694424 11.182823 5.072183 2.591206 29 C 12.202575 10.805760 10.184533 4.219944 3.506286 30 C 10.875456 9.433798 8.845834 2.835791 4.827462 31 C 14.591943 13.099001 12.550737 6.472171 1.157523 32 H 2.150516 2.099985 3.132928 8.589242 16.196312 33 H 2.149183 3.226975 2.128954 7.345735 14.520895 34 H 5.902460 4.280902 4.497681 4.101852 11.203489 35 H 7.464394 6.980969 6.605616 5.585733 11.055409 36 H 6.046561 4.896463 4.044338 2.566724 9.704555 37 H 10.040479 8.017351 8.055465 3.346267 7.734421 38 H 11.857260 9.960688 9.809664 4.102906 5.626906 39 H 13.960186 12.182595 11.890670 5.843230 3.488300 40 H 12.521770 11.278957 10.552430 4.848543 3.489130 41 H 10.100681 8.806565 8.111338 2.457392 5.644128 42 H 3.934453 3.309116 2.068717 4.954268 12.123397 43 H 4.151321 2.778072 2.083239 5.079067 12.379993 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481926 2.538637 0.000000 14 C 4.070896 3.611984 1.516217 0.000000 15 C 4.720516 4.144234 2.695927 1.567984 0.000000 16 C 5.116282 5.057346 3.898179 2.589651 1.478400 17 C 5.834430 5.739504 4.984158 3.819869 2.449525 18 C 6.397227 5.871719 5.300961 4.368272 2.816589 19 C 5.874428 4.961624 4.502957 3.884550 2.437620 20 C 4.942446 3.921787 3.176038 2.672442 1.468762 21 C 5.500304 4.800130 2.594258 1.467374 1.580379 22 C 6.623024 6.177012 3.871083 2.617121 2.687373 23 C 8.502917 8.397737 6.064532 4.789395 4.902352 24 C 8.808776 8.382803 6.024602 4.833292 4.740807 25 C 10.211182 9.655215 7.301363 6.185117 5.972715 26 C 11.292239 10.882438 8.499367 7.339258 7.181427 27 C 12.584902 12.072732 9.697279 8.585150 8.354994 28 C 12.902936 12.175666 9.859266 8.844174 8.507628 29 C 11.977599 11.100287 8.855115 7.920850 7.522641 30 C 10.613670 9.797238 7.528466 6.552869 6.197498 31 C 14.299398 13.510978 11.215720 10.236608 9.863019 32 H 1.080589 3.137188 4.464568 4.892117 5.500403 33 H 3.150956 1.079889 2.879945 4.054629 4.431505 34 H 5.195490 5.483849 4.174842 2.766729 2.218504 35 H 7.453131 6.918813 6.345327 5.377940 3.813676 36 H 5.973242 4.902680 2.750854 2.174935 2.208852 37 H 9.268187 9.315239 7.001963 5.728548 5.882073 38 H 11.217609 11.003687 8.618575 7.404152 7.350102 39 H 13.432605 13.013969 10.621309 9.482142 9.287239 40 H 12.407925 11.373745 9.223770 8.393311 7.924240 41 H 9.942470 8.981396 6.797565 5.919194 5.502491 42 H 4.148706 2.668296 1.085134 2.174778 2.907746 43 H 3.892969 3.180754 1.092710 2.117058 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344238 0.000000 18 C 2.411879 1.446140 0.000000 19 C 2.772565 2.378439 1.349006 0.000000 20 C 2.436825 2.723940 2.345387 1.333447 0.000000 21 C 2.638996 3.742990 4.083558 3.662192 2.647699 22 C 3.118517 4.179435 4.711535 4.633936 3.879997 23 C 4.785099 5.670589 6.419863 6.697463 6.157719 24 C 4.861986 5.630177 6.080569 6.236722 5.774406 25 C 6.107217 6.701632 6.966481 7.141296 6.828247 26 C 7.154948 7.721428 8.096235 8.395771 8.118183 27 C 8.359921 8.825127 9.067410 9.361519 9.174502 28 C 8.658014 9.038321 9.058709 9.245183 9.130457 29 C 7.822434 8.191389 8.070358 8.128013 8.011298 30 C 6.521033 6.991051 6.966528 7.000631 6.782305 31 C 10.017482 10.326093 10.263153 10.451452 10.406023 32 H 5.663720 6.312875 7.000938 6.629895 5.798577 33 H 5.513562 6.102995 5.986164 4.899029 3.914109 34 H 1.081343 2.108004 3.394889 3.853741 3.427200 35 H 3.307614 2.181855 1.088657 2.160201 3.324109 36 H 3.477843 4.397163 4.403680 3.725829 2.718628 37 H 5.620933 6.456260 7.292675 7.671448 7.171163 38 H 7.190065 7.817148 8.373459 8.753967 8.426246 39 H 9.207030 9.664435 9.977430 10.338857 10.161258 40 H 8.326493 8.617357 8.319676 8.282271 8.231965 41 H 5.995451 6.454869 6.287442 6.171987 5.937166 42 H 4.304649 5.236400 5.258220 4.251641 2.951455 43 H 4.680550 5.870346 6.284349 5.535389 4.205933 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890044 2.424744 0.000000 24 C 3.615455 2.219635 1.365236 0.000000 25 C 4.864287 3.588322 2.539043 1.474583 0.000000 26 C 6.102826 4.727184 3.023626 2.507569 1.399437 27 C 7.283179 5.975518 4.405999 3.776838 2.419854 28 C 7.447338 6.306966 5.211374 4.269112 2.794650 29 C 6.478526 5.512633 4.953627 3.762258 2.420058 30 C 5.120030 4.128585 3.772886 2.484438 1.398628 31 C 8.822947 7.722899 6.621441 5.702783 4.228333 32 H 6.331521 7.342506 9.050894 9.478835 10.911696 33 H 5.010695 6.458491 8.787002 8.609270 9.786045 34 H 2.952386 3.073165 4.322037 4.697040 6.031753 35 H 4.930169 5.374189 6.847936 6.425645 7.132341 36 H 1.084757 2.125569 4.475302 3.907859 4.939761 37 H 4.931711 3.482991 1.079534 2.208829 2.944551 38 H 6.307001 4.852672 2.724091 2.737089 2.160561 39 H 8.228584 6.869501 5.064284 4.650165 3.402000 40 H 6.932062 6.144216 5.894671 4.629252 3.402384 41 H 4.457881 3.726131 4.039133 2.673899 2.143534 42 H 2.759945 4.148504 6.475221 6.207033 7.351430 43 H 3.058079 4.073734 6.035758 6.087753 7.361581 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783512 2.421100 1.397461 0.000000 30 C 2.409040 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433683 2.452539 3.717616 32 H 11.926157 13.247698 13.643731 12.776349 11.401926 33 H 11.074123 12.194472 12.175073 11.023373 9.775627 34 H 6.937132 8.214103 8.682682 7.986779 6.666634 35 H 8.197495 9.055889 8.980050 8.023843 7.045998 36 H 6.270658 7.329711 7.304788 6.205601 4.916448 37 H 2.911667 4.247244 5.289122 5.314835 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397529 39 H 2.144392 1.083716 2.155258 3.402930 3.867032 40 H 3.867357 3.403055 2.154160 1.083850 2.145715 41 H 3.387015 3.865789 3.390333 2.143752 1.082517 42 H 8.631899 9.740247 9.747613 8.640813 7.374791 43 H 8.487653 9.693520 9.917355 8.980521 7.666641 31 32 33 34 35 31 C 0.000000 32 H 15.054405 0.000000 33 H 13.461866 4.166398 0.000000 34 H 10.072970 5.610098 6.085672 0.000000 35 H 10.098838 8.023008 6.978793 4.187789 0.000000 36 H 8.618858 6.900893 4.882271 3.961429 5.184873 37 H 6.628398 9.737027 9.759630 5.032265 7.665593 38 H 4.579111 11.772886 11.295706 6.812628 8.525432 39 H 2.673605 14.052534 13.176734 8.981608 9.940861 40 H 2.673769 13.255211 11.196416 8.610052 8.217674 41 H 4.593547 10.782944 8.885400 6.287664 6.416780 42 H 11.050150 5.198662 2.576492 4.789628 6.248935 43 H 11.272799 4.796776 3.545919 4.768900 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545745 0.000000 38 H 6.634016 2.243059 0.000000 39 H 8.333283 4.693604 2.450813 0.000000 40 H 6.514210 6.336646 4.950914 4.297952 0.000000 41 H 4.097746 4.789948 4.289929 4.949504 2.475368 42 H 2.495263 7.476714 8.882236 10.717164 8.887330 43 H 3.194467 6.906363 8.551386 10.578069 9.394750 41 42 43 41 H 0.000000 42 H 6.536327 0.000000 43 H 7.010338 1.774698 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): 0.3202123 0.0637648 0.0616383 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 2859.4099459784 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000029 -0.000009 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1924. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1993 1916. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1924. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1149 254. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000000839 0.000000304 -0.000000463 2 9 0.000000717 0.000002072 -0.000000472 3 9 0.000001387 -0.000000256 0.000000637 4 8 -0.000000530 -0.000000105 0.000000012 5 1 -0.000000448 0.000000092 -0.000000389 6 7 0.000000761 -0.000000287 0.000000944 7 7 -0.000000038 -0.000000290 0.000000169 8 7 0.000000508 -0.000000525 0.000000440 9 7 -0.000000090 -0.000000135 0.000000013 10 7 -0.000001004 0.000000208 0.000001483 11 6 0.000000575 0.000000331 -0.000000231 12 6 0.000000780 -0.000000076 0.000000133 13 6 0.000000502 -0.000000709 0.000000361 14 6 0.000000400 0.000000025 0.000000200 15 6 0.000000184 0.000000140 0.000000293 16 6 0.000000523 0.000000724 -0.000000228 17 6 0.000000601 0.000001236 -0.000000164 18 6 0.000001154 0.000001572 0.000000054 19 6 0.000001487 0.000000633 0.000000515 20 6 0.000001371 0.000000239 0.000000460 21 6 -0.000000081 -0.000000051 -0.000000183 22 6 -0.000000385 -0.000000184 -0.000000246 23 6 -0.000001499 -0.000000177 -0.000000426 24 6 -0.000000672 -0.000000251 -0.000000387 25 6 -0.000000802 -0.000000382 -0.000000290 26 6 -0.000001327 -0.000000268 -0.000000224 27 6 -0.000001254 -0.000000578 -0.000000637 28 6 -0.000000498 -0.000000106 -0.000000249 29 6 -0.000000122 -0.000000573 -0.000000109 30 6 -0.000000186 0.000000106 0.000000215 31 6 -0.000000387 -0.000001422 -0.000001674 32 1 0.000000180 0.000000249 0.000000095 33 1 0.000001309 -0.000000735 0.000000872 34 1 -0.000000077 0.000001081 -0.000000392 35 1 0.000001475 0.000001488 0.000000056 36 1 0.000000352 -0.000000645 0.000000364 37 1 -0.000001563 0.000000236 -0.000000790 38 1 -0.000001528 0.000000111 -0.000000724 39 1 -0.000001528 -0.000000141 -0.000000682 40 1 0.000000198 -0.000000625 0.000000327 41 1 0.000000098 -0.000000551 0.000000341 42 1 0.000000614 -0.000000866 0.000000601 43 1 -0.000000318 -0.000000907 0.000000374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002072 RMS 0.000000709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001776 RMS 0.000000149 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 25 26 27 28 35 DE= -3.41D-11 DEPred=-3.70D-11 R= 9.22D-01 Trust test= 9.22D-01 RLast= 1.18D-04 DXMaxT set to 7.50D-02 ITU= 0 0 -1 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 1 0 1 0 Eigenvalues --- 0.00053 0.00184 0.00317 0.00344 0.00952 Eigenvalues --- 0.01216 0.01500 0.01547 0.01568 0.01823 Eigenvalues --- 0.01853 0.01927 0.01983 0.02029 0.02115 Eigenvalues --- 0.02137 0.02171 0.02180 0.02187 0.02217 Eigenvalues --- 0.02220 0.02235 0.02246 0.02283 0.02390 Eigenvalues --- 0.02463 0.02532 0.02576 0.02620 0.02848 Eigenvalues --- 0.02862 0.03539 0.04245 0.05157 0.05447 Eigenvalues --- 0.05722 0.05825 0.06105 0.06559 0.07398 Eigenvalues --- 0.07803 0.08640 0.09137 0.09904 0.12536 Eigenvalues --- 0.13050 0.14511 0.15802 0.15881 0.15920 Eigenvalues --- 0.15987 0.16001 0.16002 0.16013 0.16075 Eigenvalues --- 0.16530 0.17601 0.19723 0.20259 0.21205 Eigenvalues --- 0.22005 0.22282 0.22843 0.22902 0.23957 Eigenvalues --- 0.24020 0.24183 0.24288 0.24435 0.24981 Eigenvalues --- 0.25059 0.25888 0.25923 0.26565 0.26744 Eigenvalues --- 0.29353 0.29953 0.30651 0.31637 0.32420 Eigenvalues --- 0.33236 0.33801 0.34391 0.34973 0.35051 Eigenvalues --- 0.35266 0.35336 0.35401 0.35420 0.35458 Eigenvalues --- 0.35478 0.35568 0.35614 0.35800 0.35855 Eigenvalues --- 0.35995 0.36126 0.36822 0.40426 0.42210 Eigenvalues --- 0.42752 0.43999 0.44611 0.46045 0.46176 Eigenvalues --- 0.46938 0.47645 0.48193 0.49158 0.49819 Eigenvalues --- 0.50630 0.51240 0.51997 0.52748 0.53548 Eigenvalues --- 0.54515 0.56272 0.56678 0.58851 0.61043 Eigenvalues --- 0.64939 0.67537 1.35533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.05832634D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.88733 0.11267 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003062 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 -0.00000 -0.00000 -0.00000 3.29531 R2 3.24083 0.00000 0.00000 0.00000 0.00000 3.24083 R3 2.54102 -0.00000 -0.00000 -0.00000 -0.00000 2.54101 R4 2.55794 0.00000 0.00000 -0.00000 -0.00000 2.55794 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60610 0.00000 0.00000 0.00000 0.00000 2.60610 R7 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R8 2.49690 -0.00000 -0.00000 -0.00000 -0.00000 2.49689 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53144 0.00000 0.00000 0.00000 0.00000 2.53144 R12 2.74701 0.00000 -0.00000 0.00000 0.00000 2.74701 R13 2.45495 0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60338 0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05061 -0.00000 -0.00000 -0.00000 -0.00000 2.05061 R20 2.06492 -0.00000 -0.00000 -0.00000 -0.00000 2.06492 R21 2.96306 -0.00000 0.00000 -0.00000 -0.00000 2.96306 R22 2.77293 -0.00000 0.00000 0.00000 0.00000 2.77293 R23 2.79377 -0.00000 0.00000 0.00000 0.00000 2.79377 R24 2.77556 -0.00000 0.00000 0.00000 0.00000 2.77556 R25 2.98648 -0.00000 -0.00000 -0.00000 -0.00000 2.98648 R26 2.54024 0.00000 0.00000 0.00000 0.00000 2.54024 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73281 0.00000 0.00000 0.00000 0.00000 2.73281 R29 2.54925 0.00000 -0.00000 -0.00000 -0.00000 2.54925 R30 2.05726 -0.00000 -0.00000 -0.00000 -0.00000 2.05726 R31 2.51985 0.00000 -0.00000 -0.00000 -0.00000 2.51985 R32 2.79168 0.00000 -0.00000 0.00000 0.00000 2.79168 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R41 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 -0.00000 -0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70927 -0.00000 -0.00000 -0.00000 -0.00000 2.70927 R45 2.61590 -0.00000 -0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 0.00000 0.00000 0.00000 0.00000 1.79678 A4 1.79616 -0.00000 -0.00000 -0.00000 -0.00000 1.79616 A5 1.90786 0.00000 0.00000 0.00000 0.00000 1.90786 A6 2.09492 -0.00000 -0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 0.00000 0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 -0.00000 -0.00000 -0.00000 -0.00000 1.95486 A9 1.99789 -0.00000 -0.00000 -0.00000 -0.00000 1.99789 A10 2.15941 0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12589 -0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 -0.00000 -0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93105 0.00000 0.00000 -0.00000 -0.00000 1.93105 A16 1.88965 -0.00000 -0.00000 -0.00000 -0.00000 1.88965 A17 1.90190 0.00000 0.00000 0.00000 0.00000 1.90190 A18 1.96151 -0.00000 0.00000 0.00000 0.00000 1.96151 A19 1.87389 -0.00000 -0.00000 -0.00000 -0.00000 1.87389 A20 1.90506 0.00000 0.00000 0.00000 0.00000 1.90506 A21 1.97114 0.00000 0.00000 0.00000 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3.04230 0.00000 -0.00000 0.00000 0.00000 3.04230 D55 -2.52081 0.00000 0.00000 0.00001 0.00001 -2.52081 D56 0.49078 0.00000 0.00000 0.00000 0.00000 0.49078 D57 1.19138 -0.00000 -0.00000 0.00001 0.00001 1.19138 D58 -2.08021 -0.00000 -0.00000 0.00000 0.00000 -2.08021 D59 -0.21488 0.00000 -0.00000 0.00000 0.00000 -0.21487 D60 -2.56671 0.00000 -0.00000 0.00000 0.00000 -2.56671 D61 2.31335 0.00000 0.00000 0.00000 0.00000 2.31336 D62 -0.03848 0.00000 -0.00000 0.00000 0.00000 -0.03848 D63 3.13313 -0.00000 -0.00000 -0.00000 -0.00000 3.13313 D64 -0.20401 0.00000 -0.00000 0.00000 0.00000 -0.20400 D65 -0.02304 -0.00000 -0.00000 -0.00000 -0.00000 -0.02304 D66 2.92301 0.00000 0.00000 0.00000 0.00000 2.92301 D67 -2.84901 0.00000 0.00000 0.00000 0.00000 -2.84901 D68 0.46869 0.00000 0.00000 0.00000 0.00000 0.46869 D69 0.48420 -0.00000 -0.00000 -0.00000 -0.00000 0.48420 D70 -2.48129 -0.00000 0.00000 0.00000 0.00000 -2.48129 D71 -0.25703 0.00000 0.00000 0.00000 0.00000 -0.25702 D72 2.69608 0.00000 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0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D91 0.00010 0.00000 -0.00000 -0.00000 -0.00000 0.00010 D92 -3.14133 0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00015 D96 -3.14151 -0.00000 -0.00000 0.00000 -0.00000 -3.14151 D97 -0.00023 -0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D98 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14121 -0.00000 -0.00000 0.00000 0.00000 3.14121 D100 -0.00026 -0.00000 0.00000 0.00000 0.00000 -0.00026 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D104 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D105 0.00013 0.00000 -0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.635728D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733005 5.276213 7.319071 2 9 0 -1.124216 7.878400 3.771806 3 9 0 3.834139 9.718473 3.960906 4 8 0 3.139145 5.677427 4.877609 5 1 0 3.376327 5.429709 3.957940 6 7 0 5.318616 7.406523 0.969544 7 7 0 4.495092 6.001977 2.519040 8 7 0 4.997055 7.113103 3.110127 9 7 0 2.016968 7.547544 8.471805 10 7 0 -0.448133 9.374180 15.437720 11 6 0 4.708259 6.228165 1.237136 12 6 0 5.478261 7.936429 2.169355 13 6 0 4.934061 7.260096 4.554958 14 6 0 3.530430 6.987306 5.059258 15 6 0 2.380809 8.044515 4.920495 16 6 0 1.044590 7.520265 4.566453 17 6 0 0.090855 8.347820 4.105456 18 6 0 0.283455 9.778353 4.193798 19 6 0 1.558923 10.217525 4.182581 20 6 0 2.589590 9.395873 4.384302 21 6 0 3.039586 7.615156 6.291355 22 6 0 2.290489 6.927912 7.363242 23 6 0 1.090018 5.482132 8.895553 24 6 0 1.333203 6.743671 9.357344 25 6 0 0.942606 7.293542 10.668629 26 6 0 0.246620 6.522441 11.606409 27 6 0 -0.113197 7.052128 12.832582 28 6 0 0.221102 8.374176 13.142842 29 6 0 0.916105 9.154764 12.215182 30 6 0 1.270794 8.614320 10.991116 31 6 0 -0.149278 8.927526 14.412514 32 1 0 4.413408 5.519012 0.476980 33 1 0 5.925089 8.892321 2.399084 34 1 0 0.837688 6.466680 4.694720 35 1 0 -0.579344 10.398580 4.430591 36 1 0 3.646639 8.420321 6.691222 37 1 0 0.580441 4.667284 9.387230 38 1 0 -0.020296 5.496199 11.383056 39 1 0 -0.652154 6.446680 13.551886 40 1 0 1.175028 10.179330 12.455925 41 1 0 1.809082 9.212592 10.267127 42 1 0 5.278729 8.256715 4.810833 43 1 0 5.595411 6.522621 5.016219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245777 0.000000 3 F 5.951950 5.292156 0.000000 4 O 2.845864 4.923752 4.201597 0.000000 5 H 3.744499 5.126951 4.313131 0.981535 0.000000 6 N 7.596797 7.041692 4.061654 4.797170 4.075634 7 N 5.585352 6.055329 4.040815 2.739849 1.910382 8 N 5.634128 6.204310 2.977272 2.938876 2.485833 9 N 2.562884 5.662729 5.325717 4.204149 5.167985 10 N 9.352174 11.780832 12.254537 11.749489 12.726772 11 C 6.837272 6.570053 4.512788 4.002309 3.132787 12 C 6.900961 6.794404 3.014709 4.231926 3.728379 13 C 4.671496 6.139899 2.757960 2.414678 2.476547 14 C 3.356387 4.910938 2.959373 1.379088 1.913834 15 C 3.719720 3.692192 2.415598 2.485965 2.958848 16 C 3.617539 2.337402 3.602831 2.807139 3.190253 17 C 4.739066 1.344647 3.988955 4.125445 4.396756 18 C 5.669020 2.401965 3.558818 5.043824 5.341554 19 C 5.855291 3.583221 2.339830 4.857227 5.126072 20 C 5.130127 4.058354 1.353602 3.791069 4.065858 21 C 2.869496 4.873877 3.238248 2.400705 3.214716 22 C 1.743802 5.045994 4.663259 2.909004 3.875531 23 C 1.714972 6.074349 7.058862 4.514525 5.441505 24 C 2.543192 6.206832 6.650238 4.946345 5.920677 25 C 3.989221 7.223572 7.696415 6.400979 7.377684 26 C 4.705708 8.068384 9.029875 7.372754 8.335959 27 C 6.079567 9.154374 10.069633 8.703398 9.673071 28 C 6.767535 9.480084 9.958369 9.170687 10.148288 29 C 6.299396 8.779671 8.773014 8.418656 9.386735 30 C 4.984025 7.641734 7.563977 7.034987 8.002536 31 C 8.197073 10.736659 11.212909 10.596758 11.574228 32 H 7.352396 6.862061 5.487146 4.584144 3.633262 33 H 7.406489 7.252938 2.737497 4.923425 4.573391 34 H 3.017619 2.587236 4.482339 2.439892 2.839515 35 H 6.318932 2.661238 4.490210 6.026298 6.368706 36 H 3.733845 5.619406 3.029023 3.327192 4.060500 37 H 2.444684 6.689553 8.096052 5.282427 6.154305 38 H 4.431526 8.051376 9.368702 7.234345 8.165403 39 H 6.775467 9.895586 11.082344 9.497830 10.454984 40 H 7.123142 9.273335 8.913396 9.030823 9.981001 41 H 4.918525 7.250759 6.642680 6.581289 7.521456 42 H 5.267524 6.497723 2.223950 3.351866 3.512623 43 H 4.666352 6.967072 3.798583 2.601309 2.690491 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197847 6.630633 6.149574 0.000000 10 N 15.698892 14.237259 13.664996 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830980 15.431863 12 C 1.321300 2.197955 1.339581 7.200879 14.602698 13 C 3.608950 2.433212 1.453655 4.892214 12.323631 14 C 4.483203 2.890356 2.442525 3.774906 11.368316 15 C 4.964651 3.795938 3.315073 3.604326 10.971917 16 C 5.587307 4.289880 4.231862 4.024678 11.128777 17 C 6.168425 5.236125 5.156162 4.838942 11.391407 18 C 6.432281 5.899468 5.522312 5.126687 11.274944 19 C 5.688641 5.399936 4.754824 5.073071 11.463755 20 C 4.802673 4.316095 3.553935 4.522377 11.463258 21 C 5.793029 4.353298 3.768814 2.409291 9.945569 22 C 7.090698 5.402215 5.044679 1.299104 8.870258 23 C 9.187271 7.247392 7.169112 2.303199 7.766203 24 C 9.310106 7.570340 7.251759 1.377652 6.860300 25 C 10.641170 8.983547 8.579165 2.458619 5.385856 26 C 11.817345 10.044933 9.752042 3.743088 4.826390 27 C 13.052275 11.344968 10.983831 4.878464 3.505832 28 C 13.232921 11.694421 11.182817 5.072183 2.591206 29 C 12.202575 10.805758 10.184526 4.219944 3.506286 30 C 10.875456 9.433796 8.845828 2.835792 4.827462 31 C 14.591942 13.098998 12.550731 6.472171 1.157524 32 H 2.150516 2.099985 3.132928 8.589243 16.196316 33 H 2.149183 3.226976 2.128954 7.345732 14.520888 34 H 5.902454 4.280904 4.497682 4.101870 11.203524 35 H 7.464394 6.980977 6.605620 5.585754 11.055474 36 H 6.046560 4.896464 4.044340 2.566718 9.704548 37 H 10.040477 8.017352 8.055467 3.346268 7.734421 38 H 11.857257 9.960688 9.809666 4.102906 5.626907 39 H 13.960184 12.182594 11.890670 5.843230 3.488303 40 H 12.521771 11.278954 10.552421 4.848543 3.489129 41 H 10.100681 8.806563 8.111330 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954263 12.123383 43 H 4.151323 2.778071 2.083240 5.079055 12.379964 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070896 3.611983 1.516217 0.000000 15 C 4.720518 4.144232 2.695928 1.567984 0.000000 16 C 5.116283 5.057342 3.898180 2.589653 1.478400 17 C 5.834434 5.739501 4.984159 3.819870 2.449525 18 C 6.397232 5.871717 5.300962 4.368273 2.816590 19 C 5.874433 4.961622 4.502956 3.884548 2.437619 20 C 4.942448 3.921784 3.176037 2.672441 1.468762 21 C 5.500304 4.800129 2.594259 1.467374 1.580378 22 C 6.623023 6.177011 3.871083 2.617122 2.687373 23 C 8.502916 8.397737 6.064535 4.789397 4.902350 24 C 8.808776 8.382801 6.024598 4.833292 4.740812 25 C 10.211182 9.655213 7.301357 6.185116 5.972725 26 C 11.292239 10.882436 8.499365 7.339257 7.181429 27 C 12.584901 12.072730 9.697274 8.585150 8.355000 28 C 12.902937 12.175662 9.859255 8.844173 8.507644 29 C 11.977601 11.100282 8.855099 7.920848 7.522664 30 C 10.613672 9.797233 7.528451 6.552867 6.197520 31 C 14.299399 13.510974 11.215707 10.236607 9.863036 32 H 1.080589 3.137188 4.464567 4.892117 5.500405 33 H 3.150956 1.079889 2.879945 4.054627 4.431502 34 H 5.195489 5.483845 4.174844 2.766731 2.218505 35 H 7.453138 6.918811 6.345328 5.377941 3.813677 36 H 5.973244 4.902680 2.750855 2.174935 2.208852 37 H 9.268186 9.315239 7.001967 5.728550 5.882069 38 H 11.217607 11.003687 8.618579 7.404152 7.350096 39 H 13.432604 13.013968 10.621307 9.482142 9.287241 40 H 12.407928 11.373740 9.223749 8.393308 7.924270 41 H 9.942473 8.981390 6.797544 5.919192 5.502522 42 H 4.148706 2.668296 1.085134 2.174779 2.907747 43 H 3.892970 3.180757 1.092710 2.117057 3.557947 16 17 18 19 20 16 C 0.000000 17 C 1.344238 0.000000 18 C 2.411879 1.446141 0.000000 19 C 2.772564 2.378438 1.349006 0.000000 20 C 2.436825 2.723940 2.345388 1.333446 0.000000 21 C 2.638996 3.742989 4.083556 3.662188 2.647698 22 C 3.118521 4.179438 4.711537 4.633935 3.879997 23 C 4.785097 5.670584 6.419857 6.697457 6.157716 24 C 4.861998 5.630191 6.080582 6.236729 5.774412 25 C 6.107238 6.701659 6.966506 7.141313 6.828259 26 C 7.154955 7.721436 8.096241 8.395773 8.118186 27 C 8.359935 8.825146 9.067427 9.361530 9.174510 28 C 8.658045 9.038363 9.058752 9.245214 9.130477 29 C 7.822478 8.191451 8.070423 8.128060 8.011328 30 C 6.521075 6.991108 6.966588 7.000674 6.782333 31 C 10.017516 10.326141 10.263203 10.451487 10.406046 32 H 5.663722 6.312880 7.000946 6.629901 5.798580 33 H 5.513556 6.102989 5.986159 4.899024 3.914104 34 H 1.081342 2.108004 3.394890 3.853739 3.427199 35 H 3.307615 2.181855 1.088657 2.160202 3.324110 36 H 3.477844 4.397163 4.403678 3.725826 2.718627 37 H 5.620927 6.456251 7.292665 7.671439 7.171159 38 H 7.190055 7.817132 8.373442 8.753952 8.426239 39 H 9.207037 9.664442 9.977436 10.338859 10.161262 40 H 8.326549 8.617436 8.319762 8.282335 8.232004 41 H 5.995506 6.454946 6.287523 6.172048 5.937206 42 H 4.304650 5.236400 5.258220 4.251639 2.951453 43 H 4.680551 5.870347 6.284350 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405997 3.776837 2.419854 28 C 7.447337 6.306966 5.211372 4.269111 2.794650 29 C 6.478526 5.512633 4.953627 3.762258 2.420057 30 C 5.120030 4.128586 3.772886 2.484439 1.398628 31 C 8.822947 7.722898 6.621439 5.702782 4.228332 32 H 6.331522 7.342506 9.050892 9.478835 10.911698 33 H 5.010694 6.458490 8.787002 8.609268 9.786042 34 H 2.952388 3.073171 4.322037 4.697054 6.031774 35 H 4.930167 5.374190 6.847927 6.425658 7.132371 36 H 1.084756 2.125568 4.475303 3.907857 4.939757 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228584 6.869501 5.064282 4.650165 3.402000 40 H 6.932063 6.144216 5.894671 4.629252 3.402384 41 H 4.457881 3.726132 4.039133 2.673899 2.143534 42 H 2.759946 4.148504 6.475225 6.207031 7.351424 43 H 3.058078 4.073731 6.035761 6.087745 7.361566 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397462 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433683 2.452539 3.717616 32 H 11.926156 13.247698 13.643733 12.776354 11.401931 33 H 11.074122 12.194470 12.175068 11.023365 9.775621 34 H 6.937140 8.214118 8.682712 7.986821 6.666674 35 H 8.197501 9.055909 8.980102 8.023921 7.046068 36 H 6.270657 7.329708 7.304781 6.205591 4.916438 37 H 2.911666 4.247242 5.289120 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631899 9.740244 9.747602 8.640797 7.374776 43 H 8.487648 9.693508 9.917330 8.980487 7.666610 31 32 33 34 35 31 C 0.000000 32 H 15.054408 0.000000 33 H 13.461860 4.166399 0.000000 34 H 10.073003 5.610097 6.085666 0.000000 35 H 10.098898 8.023017 6.978788 4.187789 0.000000 36 H 8.618851 6.900893 4.882271 3.961431 5.184871 37 H 6.628396 9.737024 9.759631 5.032261 7.665580 38 H 4.579111 11.772882 11.295707 6.812621 8.525411 39 H 2.673605 14.052532 13.176733 8.981615 9.940867 40 H 2.673769 13.255218 11.196407 8.610103 8.217778 41 H 4.593547 10.782951 8.885392 6.287715 6.416876 42 H 11.050137 5.198661 2.576492 4.789630 6.248935 43 H 11.272771 4.796776 3.545922 4.768901 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634018 2.243057 0.000000 39 H 8.333282 4.693601 2.450813 0.000000 40 H 6.514198 6.336645 4.950915 4.297953 0.000000 41 H 4.097732 4.789948 4.289929 4.949505 2.475368 42 H 2.495265 7.476719 8.882241 10.717164 8.887308 43 H 3.194466 6.906369 8.551392 10.578064 9.394708 41 42 43 41 H 0.000000 42 H 6.536306 0.000000 43 H 7.010297 1.774698 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): 0.3202115 0.0637647 0.0616383 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 2859.4094777434 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000001 -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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2285. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2831 1701. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2285. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1162 218. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000000936 0.000000114 -0.000000483 2 9 0.000000770 0.000001973 -0.000000410 3 9 0.000001036 -0.000000213 0.000000785 4 8 -0.000000398 -0.000000095 -0.000000319 5 1 -0.000000442 0.000000113 -0.000000124 6 7 0.000000898 -0.000000088 0.000000407 7 7 0.000000057 0.000000002 0.000000189 8 7 0.000000453 -0.000000544 0.000000281 9 7 -0.000000308 -0.000000141 -0.000000104 10 7 -0.000000653 -0.000000607 -0.000000183 11 6 0.000000372 0.000000091 0.000000182 12 6 0.000000839 -0.000000488 0.000000678 13 6 0.000000244 -0.000000658 0.000000271 14 6 0.000000133 -0.000000191 0.000000132 15 6 0.000000566 0.000000644 -0.000000025 16 6 0.000000346 0.000000896 -0.000000227 17 6 0.000000460 0.000001334 -0.000000245 18 6 0.000001323 0.000001155 0.000000103 19 6 0.000001910 0.000000711 0.000000474 20 6 0.000001143 0.000000371 0.000000286 21 6 0.000000126 -0.000000284 0.000000284 22 6 -0.000000407 -0.000000248 -0.000000101 23 6 -0.000001146 0.000000035 -0.000000616 24 6 -0.000000749 -0.000000188 -0.000000256 25 6 -0.000000676 -0.000000187 -0.000000274 26 6 -0.000001165 -0.000000148 -0.000000493 27 6 -0.000001122 -0.000000140 -0.000000370 28 6 -0.000000696 -0.000000409 -0.000000151 29 6 -0.000000326 -0.000000511 0.000000156 30 6 -0.000000254 -0.000000430 0.000000013 31 6 -0.000000658 -0.000000482 -0.000000057 32 1 0.000000163 0.000000311 -0.000000051 33 1 0.000001268 -0.000000678 0.000000839 34 1 -0.000000124 0.000000867 -0.000000414 35 1 0.000001459 0.000001613 0.000000114 36 1 0.000000372 -0.000000541 0.000000394 37 1 -0.000001547 0.000000177 -0.000000813 38 1 -0.000001501 -0.000000006 -0.000000732 39 1 -0.000001476 -0.000000136 -0.000000658 40 1 0.000000100 -0.000000641 0.000000310 41 1 0.000000086 -0.000000480 0.000000213 42 1 0.000000618 -0.000000841 0.000000642 43 1 -0.000000158 -0.000001032 0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001973 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000333 RMS 0.000000089 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 25 26 28 36 DE= 6.82D-12 DEPred=-1.64D-11 R=-4.17D-01 Trust test=-4.17D-01 RLast= 7.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 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 1 0 1 0 Eigenvalues --- 0.00014 0.00141 0.00216 0.00405 0.00932 Eigenvalues --- 0.01182 0.01537 0.01554 0.01629 0.01824 Eigenvalues --- 0.01855 0.01917 0.01978 0.02028 0.02114 Eigenvalues --- 0.02132 0.02167 0.02171 0.02187 0.02216 Eigenvalues --- 0.02227 0.02236 0.02243 0.02279 0.02405 Eigenvalues --- 0.02492 0.02552 0.02574 0.02609 0.02812 Eigenvalues --- 0.03030 0.03616 0.04035 0.05165 0.05436 Eigenvalues --- 0.05710 0.05923 0.06166 0.06581 0.07422 Eigenvalues --- 0.07786 0.08841 0.09567 0.10057 0.12376 Eigenvalues --- 0.13217 0.14959 0.15784 0.15875 0.15928 Eigenvalues --- 0.15999 0.16002 0.16013 0.16081 0.16145 Eigenvalues --- 0.16617 0.17863 0.19774 0.20234 0.21167 Eigenvalues --- 0.22007 0.22244 0.22881 0.22939 0.23945 Eigenvalues --- 0.24072 0.24185 0.24409 0.24497 0.25002 Eigenvalues --- 0.25094 0.25931 0.25997 0.26846 0.27079 Eigenvalues --- 0.29501 0.30000 0.30957 0.31735 0.32434 Eigenvalues --- 0.33359 0.33945 0.34495 0.34946 0.35018 Eigenvalues --- 0.35299 0.35352 0.35353 0.35441 0.35463 Eigenvalues --- 0.35526 0.35583 0.35639 0.35836 0.35854 Eigenvalues --- 0.36019 0.36156 0.36933 0.40511 0.42237 Eigenvalues --- 0.42753 0.44115 0.45708 0.46123 0.46797 Eigenvalues --- 0.47210 0.47892 0.48362 0.49452 0.49739 Eigenvalues --- 0.50948 0.51162 0.52009 0.52774 0.53869 Eigenvalues --- 0.54538 0.56572 0.57824 0.58744 0.61314 Eigenvalues --- 0.64979 0.69649 1.70939 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-1.89802465D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28571 0.71429 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001915 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.24083 -0.00000 -0.00000 0.00000 0.00000 3.24083 R3 2.54101 -0.00000 0.00000 -0.00000 0.00000 2.54101 R4 2.55794 -0.00000 0.00000 -0.00000 0.00000 2.55794 R5 1.85483 -0.00000 -0.00000 0.00000 -0.00000 1.85483 R6 2.60610 0.00000 -0.00000 0.00000 0.00000 2.60610 R7 2.55824 0.00000 0.00000 -0.00000 0.00000 2.55824 R8 2.49689 0.00000 0.00000 -0.00000 0.00000 2.49689 R9 2.56053 -0.00000 -0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 -0.00000 0.00000 -0.00000 2.49263 R11 2.53144 -0.00000 -0.00000 0.00000 -0.00000 2.53144 R12 2.74701 -0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 0.00000 -0.00000 0.00000 0.00000 2.45495 R14 2.60338 0.00000 -0.00000 0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 0.00000 -0.00000 2.18740 R16 2.04202 0.00000 0.00000 -0.00000 0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 0.00000 2.04069 R18 2.86524 -0.00000 -0.00000 0.00000 -0.00000 2.86523 R19 2.05061 0.00000 0.00000 -0.00000 -0.00000 2.05061 R20 2.06492 -0.00000 0.00000 -0.00000 0.00000 2.06492 R21 2.96306 0.00000 0.00000 0.00000 0.00000 2.96306 R22 2.77293 0.00000 -0.00000 0.00000 -0.00000 2.77293 R23 2.79377 0.00000 -0.00000 -0.00000 -0.00000 2.79377 R24 2.77556 -0.00000 -0.00000 0.00000 -0.00000 2.77556 R25 2.98648 0.00000 0.00000 -0.00000 0.00000 2.98648 R26 2.54024 0.00000 -0.00000 0.00000 0.00000 2.54024 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73281 0.00000 -0.00000 -0.00000 -0.00000 2.73281 R29 2.54925 0.00000 0.00000 0.00000 0.00000 2.54925 R30 2.05726 0.00000 0.00000 -0.00000 0.00000 2.05726 R31 2.51985 -0.00000 0.00000 0.00000 0.00000 2.51985 R32 2.79168 0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 0.00000 0.00000 -0.00000 0.00000 2.04989 R34 2.57992 0.00000 -0.00000 0.00000 0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 0.00000 2.04002 R36 2.78656 0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 -0.00000 0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 -0.00000 0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 -0.00000 0.00000 2.61407 R40 2.04781 0.00000 0.00000 -0.00000 0.00000 2.04781 R41 2.64280 -0.00000 -0.00000 0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 -0.00000 0.00000 0.00000 2.04793 R43 2.64082 -0.00000 -0.00000 0.00000 -0.00000 2.64082 R44 2.70927 -0.00000 0.00000 0.00000 0.00000 2.70927 R45 2.61590 0.00000 0.00000 -0.00000 0.00000 2.61590 R46 2.04818 -0.00000 -0.00000 0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 -0.00000 0.00000 2.04566 A1 1.55364 0.00000 -0.00000 0.00000 -0.00000 1.55364 A2 1.86980 -0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79678 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0.00000 2.12019 A59 2.08866 0.00000 -0.00000 0.00000 0.00000 2.08866 A60 2.07433 -0.00000 -0.00000 0.00000 -0.00000 2.07433 A61 2.10874 0.00000 0.00000 -0.00000 0.00000 2.10874 A62 2.10157 -0.00000 -0.00000 -0.00000 -0.00000 2.10157 A63 2.07288 0.00000 -0.00000 0.00000 -0.00000 2.07288 A64 2.09030 0.00000 0.00000 -0.00000 0.00000 2.09030 A65 2.09876 -0.00000 -0.00000 0.00000 -0.00000 2.09876 A66 2.09412 -0.00000 -0.00000 0.00000 -0.00000 2.09412 A67 2.09399 -0.00000 -0.00000 0.00000 -0.00000 2.09399 A68 2.09391 -0.00000 0.00000 -0.00000 0.00000 2.09391 A69 2.09528 0.00000 0.00000 -0.00000 -0.00000 2.09528 A70 2.09018 0.00000 0.00000 -0.00000 0.00000 2.09018 A71 2.09368 -0.00000 -0.00000 0.00000 -0.00000 2.09368 A72 2.09932 -0.00000 -0.00000 -0.00000 -0.00000 2.09932 A73 2.10883 -0.00000 0.00000 -0.00000 0.00000 2.10883 A74 2.07645 -0.00000 0.00000 0.00000 0.00000 2.07645 A75 2.09791 0.00000 -0.00000 0.00000 -0.00000 2.09791 A76 3.14156 -0.00000 -0.00000 0.00000 -0.00000 3.14156 A77 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0.00000 -0.92350 D37 2.85981 0.00000 0.00000 0.00000 0.00000 2.85981 D38 1.55126 0.00000 0.00000 -0.00000 0.00000 1.55126 D39 -0.03816 -0.00000 0.00000 -0.00000 -0.00000 -0.03816 D40 -2.56369 -0.00000 0.00000 -0.00000 -0.00000 -2.56369 D41 2.45035 -0.00000 0.00000 -0.00000 -0.00000 2.45035 D42 -0.07518 -0.00000 0.00000 -0.00000 -0.00000 -0.07518 D43 0.10051 0.00000 -0.00000 0.00000 0.00000 0.10051 D44 2.67379 0.00000 0.00000 0.00000 0.00000 2.67380 D45 -2.36171 0.00000 -0.00000 0.00000 0.00000 -2.36170 D46 0.21158 0.00000 0.00000 0.00000 0.00000 0.21158 D47 -2.85276 -0.00000 0.00000 0.00000 0.00000 -2.85276 D48 0.30328 0.00000 0.00000 0.00000 0.00000 0.30328 D49 -0.25742 -0.00000 0.00000 0.00000 0.00000 -0.25741 D50 2.89862 0.00000 0.00000 0.00000 0.00000 2.89862 D51 2.32167 -0.00000 0.00000 0.00000 0.00000 2.32168 D52 -0.80548 -0.00000 0.00000 0.00000 0.00000 -0.80547 D53 0.03071 -0.00000 -0.00000 -0.00000 -0.00000 0.03071 D54 3.04230 0.00000 -0.00000 -0.00000 -0.00000 3.04230 D55 -2.52081 -0.00000 -0.00000 0.00000 -0.00000 -2.52081 D56 0.49078 0.00000 -0.00000 -0.00000 -0.00000 0.49078 D57 1.19138 0.00000 -0.00000 -0.00000 -0.00001 1.19138 D58 -2.08021 0.00000 -0.00000 -0.00000 -0.00000 -2.08021 D59 -0.21487 0.00000 -0.00000 -0.00000 -0.00000 -0.21488 D60 -2.56671 0.00000 -0.00000 -0.00000 -0.00000 -2.56671 D61 2.31336 0.00000 -0.00000 0.00000 -0.00000 2.31336 D62 -0.03848 0.00000 -0.00000 0.00000 0.00000 -0.03848 D63 3.13313 0.00000 0.00000 -0.00000 -0.00000 3.13313 D64 -0.20400 0.00000 -0.00000 -0.00000 -0.00000 -0.20401 D65 -0.02304 0.00000 0.00000 -0.00000 0.00000 -0.02304 D66 2.92301 0.00000 -0.00000 -0.00000 -0.00000 2.92301 D67 -2.84901 -0.00000 -0.00000 -0.00000 -0.00000 -2.84901 D68 0.46869 -0.00000 -0.00000 -0.00000 -0.00000 0.46869 D69 0.48420 -0.00000 0.00000 -0.00000 -0.00000 0.48420 D70 -2.48129 -0.00000 -0.00000 -0.00000 -0.00000 -2.48129 D71 -0.25702 -0.00000 -0.00000 0.00000 -0.00000 -0.25702 D72 2.69608 -0.00000 -0.00000 0.00000 0.00000 2.69608 D73 2.76701 0.00000 0.00000 -0.00000 0.00000 2.76701 D74 -0.24008 -0.00000 0.00000 -0.00000 0.00000 -0.24008 D75 -0.09113 0.00000 0.00002 -0.00002 -0.00000 -0.09114 D76 3.02336 0.00000 0.00002 -0.00002 -0.00000 3.02335 D77 1.24785 0.00000 0.00002 -0.00002 -0.00000 1.24785 D78 -1.92085 0.00000 0.00002 -0.00002 -0.00000 -1.92085 D79 -2.68774 0.00000 0.00002 -0.00002 -0.00000 -2.68774 D80 0.42675 0.00000 0.00001 -0.00002 -0.00000 0.42675 D81 0.00534 -0.00000 -0.00000 0.00000 0.00000 0.00534 D82 -3.13558 -0.00000 -0.00000 0.00000 -0.00000 -3.13558 D83 3.13997 0.00000 0.00000 0.00000 0.00000 3.13998 D84 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D85 3.14120 0.00000 0.00002 0.00002 0.00003 3.14123 D86 -0.00041 0.00000 0.00002 0.00002 0.00003 -0.00037 D87 -0.00110 0.00000 0.00002 0.00002 0.00003 -0.00107 D88 3.14048 0.00000 0.00002 0.00002 0.00003 3.14051 D89 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D90 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D91 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D92 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14133 D93 -3.14144 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D94 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D95 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D96 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00023 0.00000 0.00000 -0.00000 -0.00000 -0.00023 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14121 0.00000 -0.00000 -0.00000 -0.00000 3.14121 D100 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D101 0.00012 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 0.00000 0.00000 -3.14127 D103 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D104 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 -0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 0.00000 0.00000 3.14140 D111 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00005 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 0.000019 0.000004 NO Predicted change in Energy=-3.120195D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732991 5.276215 7.319067 2 9 0 -1.124211 7.878416 3.771794 3 9 0 3.834151 9.718473 3.960919 4 8 0 3.139137 5.677426 4.877607 5 1 0 3.376320 5.429708 3.957938 6 7 0 5.318616 7.406522 0.969547 7 7 0 4.495091 6.001972 2.519040 8 7 0 4.997055 7.113098 3.110129 9 7 0 2.016965 7.547542 8.471805 10 7 0 -0.448129 9.374178 15.437723 11 6 0 4.708259 6.228163 1.237136 12 6 0 5.478261 7.936425 2.169359 13 6 0 4.934061 7.260088 4.554961 14 6 0 3.530427 6.987304 5.059258 15 6 0 2.380811 8.044518 4.920495 16 6 0 1.044591 7.520272 4.566449 17 6 0 0.090861 8.347832 4.105448 18 6 0 0.283465 9.778363 4.193792 19 6 0 1.558935 10.217532 4.182580 20 6 0 2.589598 9.395876 4.384306 21 6 0 3.039584 7.615153 6.291356 22 6 0 2.290483 6.927911 7.363241 23 6 0 1.090006 5.482133 8.895549 24 6 0 1.333198 6.743670 9.357343 25 6 0 0.942604 7.293541 10.668630 26 6 0 0.246649 6.522429 11.606424 27 6 0 -0.113166 7.052116 12.832598 28 6 0 0.221104 8.374175 13.142844 29 6 0 0.916077 9.154773 12.215170 30 6 0 1.270764 8.614330 10.991103 31 6 0 -0.149274 8.927524 14.412517 32 1 0 4.413407 5.519012 0.476979 33 1 0 5.925089 8.892316 2.399090 34 1 0 0.837684 6.466688 4.694714 35 1 0 -0.579332 10.398593 4.430581 36 1 0 3.646638 8.420316 6.691224 37 1 0 0.580423 4.667288 9.387224 38 1 0 -0.020240 5.496178 11.383083 39 1 0 -0.652098 6.446659 13.551913 40 1 0 1.174977 10.179347 12.455903 41 1 0 1.809029 9.212609 10.267103 42 1 0 5.278733 8.256704 4.810838 43 1 0 5.595406 6.522608 5.016221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245780 0.000000 3 F 5.951948 5.292158 0.000000 4 O 2.845864 4.923750 4.201597 0.000000 5 H 3.744500 5.126949 4.313134 0.981535 0.000000 6 N 7.596797 7.041683 4.061658 4.797170 4.075634 7 N 5.585354 6.055328 4.040821 2.739850 1.910383 8 N 5.634129 6.204306 2.977276 2.938876 2.485833 9 N 2.562884 5.662736 5.325711 4.204148 5.167985 10 N 9.352174 11.780845 12.254529 11.749489 12.726772 11 C 6.837273 6.570047 4.512795 4.002309 3.132787 12 C 6.900961 6.794395 3.014711 4.231924 3.728378 13 C 4.671497 6.139897 2.757960 2.414678 2.476546 14 C 3.356388 4.910937 2.959372 1.379088 1.913834 15 C 3.719720 3.692192 2.415598 2.485965 2.958849 16 C 3.617540 2.337401 3.602832 2.807138 3.190252 17 C 4.739068 1.344647 3.988956 4.125443 4.396755 18 C 5.669022 2.401965 3.558818 5.043823 5.341553 19 C 5.855293 3.583222 2.339830 4.857228 5.126072 20 C 5.130127 4.058354 1.353602 3.791069 4.065859 21 C 2.869496 4.873879 3.238244 2.400704 3.214716 22 C 1.743802 5.045998 4.663254 2.909003 3.875531 23 C 1.714972 6.074356 7.058858 4.514525 5.441506 24 C 2.543192 6.206841 6.650234 4.946345 5.920677 25 C 3.989221 7.223583 7.696410 6.400979 7.377685 26 C 4.705708 8.068420 9.029873 7.372753 8.335959 27 C 6.079567 9.154407 10.069630 8.703397 9.673071 28 C 6.767535 9.480096 9.958362 9.170687 10.148289 29 C 6.299396 8.779662 8.773002 8.418656 9.386735 30 C 4.984026 7.641721 7.563965 7.034988 8.002537 31 C 8.197073 10.736672 11.212902 10.596759 11.574228 32 H 7.352397 6.862056 5.487154 4.584145 3.633263 33 H 7.406487 7.252927 2.737493 4.923424 4.573390 34 H 3.017620 2.587236 4.482341 2.439892 2.839515 35 H 6.318936 2.661238 4.490209 6.026298 6.368705 36 H 3.733846 5.619407 3.029015 3.327192 4.060500 37 H 2.444684 6.689558 8.096049 5.282428 6.154305 38 H 4.431526 8.051430 9.368704 7.234344 8.165403 39 H 6.775467 9.895633 11.082344 9.497829 10.454984 40 H 7.123143 9.273311 8.913381 9.030824 9.981001 41 H 4.918526 7.250725 6.642663 6.581290 7.521457 42 H 5.267524 6.497723 2.223948 3.351865 3.512623 43 H 4.666352 6.967070 3.798583 2.601308 2.690490 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197845 6.630634 6.149573 0.000000 10 N 15.698890 14.237260 13.664995 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830980 15.431863 12 C 1.321300 2.197955 1.339581 7.200877 14.602695 13 C 3.608950 2.433212 1.453655 4.892213 12.323630 14 C 4.483202 2.890357 2.442524 3.774906 11.368316 15 C 4.964648 3.795940 3.315072 3.604327 10.971918 16 C 5.587301 4.289880 4.231860 4.024682 11.128782 17 C 6.168417 5.236124 5.156159 4.838948 11.391416 18 C 6.432273 5.899468 5.522309 5.126694 11.274954 19 C 5.688635 5.399938 4.754823 5.073075 11.463760 20 C 4.802671 4.316098 3.553935 4.522377 11.463258 21 C 5.793027 4.353300 3.768813 2.409291 9.945569 22 C 7.090697 5.402216 5.044679 1.299104 8.870258 23 C 9.187270 7.247393 7.169112 2.303199 7.766203 24 C 9.310105 7.570342 7.251759 1.377652 6.860300 25 C 10.641168 8.983548 8.579165 2.458619 5.385856 26 C 11.817344 10.044933 9.752039 3.743088 4.826390 27 C 13.052273 11.344968 10.983828 4.878464 3.505831 28 C 13.232919 11.694422 11.182816 5.072183 2.591206 29 C 12.202573 10.805760 10.184527 4.219944 3.506286 30 C 10.875454 9.433798 8.845829 2.835792 4.827462 31 C 14.591940 13.098999 12.550730 6.472171 1.157524 32 H 2.150516 2.099985 3.132928 8.589244 16.196318 33 H 2.149183 3.226976 2.128954 7.345729 14.520884 34 H 5.902450 4.280905 4.497680 4.101873 11.203528 35 H 7.464385 6.980977 6.605617 5.585763 11.055488 36 H 6.046559 4.896465 4.044339 2.566718 9.704547 37 H 10.040476 8.017354 8.055467 3.346268 7.734421 38 H 11.857256 9.960688 9.809661 4.102906 5.626907 39 H 13.960183 12.182594 11.890665 5.843230 3.488302 40 H 12.521768 11.278956 10.552424 4.848543 3.489129 41 H 10.100679 8.806566 8.111334 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954263 12.123381 43 H 4.151323 2.778069 2.083239 5.079054 12.379963 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481926 2.538638 0.000000 14 C 4.070896 3.611981 1.516217 0.000000 15 C 4.720518 4.144229 2.695929 1.567984 0.000000 16 C 5.116281 5.057337 3.898180 2.589652 1.478400 17 C 5.834429 5.739493 4.984158 3.819870 2.449525 18 C 6.397228 5.871709 5.300961 4.368273 2.816590 19 C 5.874431 4.961615 4.502957 3.884549 2.437620 20 C 4.942449 3.921780 3.176038 2.672441 1.468762 21 C 5.500304 4.800127 2.594259 1.467374 1.580378 22 C 6.623024 6.177009 3.871083 2.617122 2.687374 23 C 8.502917 8.397736 6.064535 4.789397 4.902351 24 C 8.808776 8.382799 6.024598 4.833291 4.740814 25 C 10.211183 9.655210 7.301356 6.185116 5.972726 26 C 11.292239 10.882433 8.499359 7.339256 7.181437 27 C 12.584902 12.072726 9.697269 8.585149 8.355007 28 C 12.902937 12.175660 9.859254 8.844172 8.507645 29 C 11.977601 11.100280 8.855102 7.920848 7.522659 30 C 10.613672 9.797232 7.528456 6.552868 6.197513 31 C 14.299399 13.510971 11.215706 10.236606 9.863037 32 H 1.080589 3.137188 4.464567 4.892118 5.500406 33 H 3.150956 1.079889 2.879946 4.054624 4.431497 34 H 5.195487 5.483840 4.174843 2.766731 2.218504 35 H 7.453133 6.918802 6.345328 5.377941 3.813677 36 H 5.973243 4.902678 2.750855 2.174934 2.208851 37 H 9.268187 9.315238 7.001967 5.728550 5.882070 38 H 11.217608 11.003682 8.618569 7.404151 7.350110 39 H 13.432605 13.013963 10.621299 9.482141 9.287252 40 H 12.407927 11.373739 9.223756 8.393309 7.924260 41 H 9.942472 8.981390 6.797554 5.919193 5.502508 42 H 4.148706 2.668296 1.085134 2.174778 2.907748 43 H 3.892969 3.180758 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446140 0.000000 19 C 2.772565 2.378438 1.349006 0.000000 20 C 2.436825 2.723940 2.345388 1.333446 0.000000 21 C 2.638997 3.742991 4.083558 3.662190 2.647697 22 C 3.118523 4.179441 4.711540 4.633937 3.879997 23 C 4.785100 5.670590 6.419862 6.697460 6.157716 24 C 4.862003 5.630199 6.080589 6.236733 5.774412 25 C 6.107243 6.701668 6.966515 7.141318 6.828259 26 C 7.154974 7.721464 8.096270 8.395793 8.118195 27 C 8.359951 8.825172 9.067454 9.361548 9.174518 28 C 8.658050 9.038373 9.058762 9.245219 9.130477 29 C 7.822471 8.191443 8.070414 8.128052 8.011319 30 C 6.521066 6.991097 6.966576 7.000663 6.782323 31 C 10.017521 10.326150 10.263213 10.451493 10.406045 32 H 5.663721 6.312877 7.000943 6.629901 5.798583 33 H 5.513549 6.102979 5.986147 4.899015 3.914097 34 H 1.081342 2.108004 3.394889 3.853740 3.427200 35 H 3.307615 2.181855 1.088657 2.160202 3.324109 36 H 3.477844 4.397163 4.403680 3.725827 2.718624 37 H 5.620929 6.456256 7.292669 7.671441 7.171159 38 H 7.190085 7.817176 8.373485 8.753983 8.426255 39 H 9.207060 9.664478 9.977473 10.338885 10.161274 40 H 8.326533 8.617415 8.319739 8.282315 8.231989 41 H 5.995484 6.454916 6.287491 6.172021 5.937186 42 H 4.304651 5.236401 5.258221 4.251641 2.951455 43 H 4.680550 5.870346 6.284349 5.535388 4.205932 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447337 6.306966 5.211373 4.269112 2.794650 29 C 6.478526 5.512633 4.953627 3.762258 2.420057 30 C 5.120030 4.128586 3.772886 2.484439 1.398628 31 C 8.822947 7.722899 6.621440 5.702782 4.228332 32 H 6.331522 7.342507 9.050894 9.478837 10.911699 33 H 5.010691 6.458487 8.787000 8.609265 9.786038 34 H 2.952389 3.073172 4.322040 4.697059 6.031779 35 H 4.930170 5.374195 6.847935 6.425669 7.132384 36 H 1.084756 2.125568 4.475303 3.907856 4.939756 37 H 4.931712 3.482991 1.079533 2.208829 2.944551 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228583 6.869501 5.064283 4.650165 3.402000 40 H 6.932062 6.144216 5.894671 4.629252 3.402384 41 H 4.457881 3.726132 4.039134 2.673899 2.143534 42 H 2.759947 4.148504 6.475225 6.207030 7.351423 43 H 3.058079 4.073732 6.035760 6.087744 7.361564 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452470 1.433683 2.452539 3.717616 32 H 11.926159 13.247701 13.643734 12.776354 11.401930 33 H 11.074116 12.194464 12.175063 11.023363 9.775619 34 H 6.937158 8.214133 8.682716 7.986814 6.666666 35 H 8.197537 9.055944 8.980116 8.023912 7.046056 36 H 6.270654 7.329705 7.304780 6.205593 4.916440 37 H 2.911666 4.247242 5.289121 5.314835 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867357 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631892 9.740238 9.747601 8.640800 7.374780 43 H 8.487637 9.693499 9.917329 8.980495 7.666619 31 32 33 34 35 31 C 0.000000 32 H 15.054409 0.000000 33 H 13.461856 4.166399 0.000000 34 H 10.073008 5.610096 6.085660 0.000000 35 H 10.098913 8.023012 6.978777 4.187789 0.000000 36 H 8.618850 6.900894 4.882268 3.961431 5.184874 37 H 6.628396 9.737026 9.759629 5.032263 7.665586 38 H 4.579111 11.772886 11.295700 6.812650 8.525464 39 H 2.673605 14.052536 13.176726 8.981638 9.940914 40 H 2.673769 13.255216 11.196406 8.610090 8.217753 41 H 4.593547 10.782949 8.885392 6.287695 6.416839 42 H 11.050135 5.198662 2.576492 4.789630 6.248936 43 H 11.272770 4.796774 3.545925 4.768901 7.313934 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634013 2.243057 0.000000 39 H 8.333277 4.693602 2.450813 0.000000 40 H 6.514202 6.336645 4.950915 4.297953 0.000000 41 H 4.097738 4.789948 4.289929 4.949505 2.475368 42 H 2.495265 7.476719 8.882230 10.717155 8.887316 43 H 3.194468 6.906369 8.551372 10.578049 9.394722 41 42 43 41 H 0.000000 42 H 6.536316 0.000000 43 H 7.010316 1.774698 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): 0.3202114 0.0637647 0.0616382 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 2859.4093674510 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 193. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 2634 2459. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3018. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1942 63. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 A.U. after 3 cycles NFock= 3 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 -0.000000922 0.000000110 -0.000000515 2 9 0.000000608 0.000001948 -0.000000470 3 9 0.000001367 -0.000000124 0.000000635 4 8 -0.000000388 -0.000000011 -0.000000289 5 1 -0.000000403 0.000000084 -0.000000177 6 7 0.000000835 -0.000000215 0.000000673 7 7 -0.000000076 -0.000000256 0.000000087 8 7 0.000000470 -0.000000442 0.000000543 9 7 -0.000000273 -0.000000219 -0.000000106 10 7 -0.000000750 -0.000000364 0.000000311 11 6 0.000000523 0.000000285 -0.000000001 12 6 0.000000889 -0.000000382 0.000000181 13 6 0.000000241 -0.000000651 0.000000433 14 6 -0.000000015 -0.000000215 0.000000229 15 6 0.000000482 0.000000262 0.000000171 16 6 0.000000325 0.000000930 -0.000000260 17 6 0.000000870 0.000001250 -0.000000125 18 6 0.000001318 0.000001386 0.000000130 19 6 0.000001398 0.000000847 0.000000424 20 6 0.000001175 0.000000161 0.000000405 21 6 0.000000108 -0.000000181 0.000000026 22 6 -0.000000360 -0.000000142 -0.000000072 23 6 -0.000001174 -0.000000020 -0.000000553 24 6 -0.000000737 -0.000000093 -0.000000295 25 6 -0.000000705 -0.000000245 -0.000000244 26 6 -0.000001254 -0.000000128 -0.000000507 27 6 -0.000001227 -0.000000225 -0.000000453 28 6 -0.000000649 -0.000000318 -0.000000141 29 6 -0.000000173 -0.000000533 0.000000123 30 6 -0.000000180 -0.000000380 0.000000098 31 6 -0.000000571 -0.000000785 -0.000000580 32 1 0.000000166 0.000000315 0.000000033 33 1 0.000001254 -0.000000692 0.000000899 34 1 -0.000000093 0.000001003 -0.000000427 35 1 0.000001531 0.000001529 0.000000085 36 1 0.000000348 -0.000000586 0.000000418 37 1 -0.000001574 0.000000175 -0.000000799 38 1 -0.000001613 0.000000068 -0.000000773 39 1 -0.000001583 -0.000000096 -0.000000708 40 1 0.000000205 -0.000000686 0.000000353 41 1 0.000000163 -0.000000532 0.000000278 42 1 0.000000621 -0.000000815 0.000000619 43 1 -0.000000175 -0.000001014 0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001948 RMS 0.000000663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000453 RMS 0.000000080 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 24 25 26 28 37 DE= 4.09D-11 DEPred=-3.12D-11 R=-1.31D+00 Trust test=-1.31D+00 RLast= 6.97D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 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 1 0 1 0 Eigenvalues --- 0.00015 0.00089 0.00283 0.00469 0.00963 Eigenvalues --- 0.01154 0.01462 0.01550 0.01604 0.01822 Eigenvalues --- 0.01847 0.01922 0.01970 0.02040 0.02115 Eigenvalues --- 0.02133 0.02170 0.02186 0.02210 0.02213 Eigenvalues --- 0.02224 0.02234 0.02248 0.02306 0.02380 Eigenvalues --- 0.02481 0.02528 0.02558 0.02609 0.02780 Eigenvalues --- 0.03004 0.03493 0.03917 0.05229 0.05466 Eigenvalues --- 0.05709 0.05768 0.06181 0.06649 0.07371 Eigenvalues --- 0.07791 0.08390 0.09205 0.10309 0.12385 Eigenvalues --- 0.12794 0.14303 0.15678 0.15874 0.15919 Eigenvalues --- 0.16000 0.16002 0.16012 0.16019 0.16117 Eigenvalues --- 0.16547 0.17797 0.19506 0.20091 0.21250 Eigenvalues --- 0.21841 0.22083 0.22878 0.22909 0.23943 Eigenvalues --- 0.24043 0.24134 0.24375 0.24424 0.24980 Eigenvalues --- 0.25075 0.25806 0.26008 0.26431 0.26888 Eigenvalues --- 0.29300 0.29994 0.30490 0.31915 0.32452 Eigenvalues --- 0.33205 0.33731 0.34427 0.34855 0.35023 Eigenvalues --- 0.35138 0.35323 0.35347 0.35415 0.35438 Eigenvalues --- 0.35476 0.35569 0.35634 0.35808 0.35865 Eigenvalues --- 0.35998 0.36138 0.36766 0.40424 0.42174 Eigenvalues --- 0.42737 0.42978 0.44125 0.46038 0.46333 Eigenvalues --- 0.46956 0.47983 0.48195 0.48752 0.49647 Eigenvalues --- 0.50629 0.51204 0.52011 0.52910 0.53362 Eigenvalues --- 0.54372 0.56345 0.56588 0.58867 0.61081 Eigenvalues --- 0.64958 0.67408 1.37527 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.50932282D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26729 0.73271 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004937 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.24083 0.00000 -0.00000 -0.00000 -0.00000 3.24083 R3 2.54101 0.00000 -0.00000 -0.00000 -0.00000 2.54101 R4 2.55794 0.00000 -0.00000 0.00000 0.00000 2.55794 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60610 -0.00000 -0.00000 0.00000 0.00000 2.60610 R7 2.55824 -0.00000 -0.00000 0.00000 0.00000 2.55824 R8 2.49689 -0.00000 -0.00000 0.00000 0.00000 2.49690 R9 2.56053 0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53144 0.00000 0.00000 -0.00000 -0.00000 2.53144 R12 2.74701 0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 -0.00000 -0.00000 -0.00000 2.45495 R14 2.60338 0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 0.00000 0.00000 -0.00000 0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 0.00000 0.00000 2.04069 R18 2.86523 -0.00000 0.00000 -0.00000 0.00000 2.86524 R19 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06492 -0.00000 -0.00000 0.00000 0.00000 2.06492 R21 2.96306 -0.00000 -0.00000 -0.00001 -0.00001 2.96305 R22 2.77293 -0.00000 0.00000 0.00000 0.00000 2.77294 R23 2.79377 -0.00000 0.00000 0.00000 0.00000 2.79377 R24 2.77556 -0.00000 0.00000 0.00000 0.00000 2.77556 R25 2.98648 -0.00000 -0.00000 0.00000 0.00000 2.98648 R26 2.54024 -0.00000 -0.00000 -0.00000 -0.00000 2.54024 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73281 0.00000 0.00000 0.00000 0.00000 2.73281 R29 2.54925 -0.00000 -0.00000 -0.00000 -0.00000 2.54925 R30 2.05726 -0.00000 -0.00000 -0.00000 -0.00000 2.05726 R31 2.51985 0.00000 -0.00000 -0.00000 -0.00000 2.51985 R32 2.79168 -0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.04989 -0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 -0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 0.00000 0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 0.00000 0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 0.00000 0.00000 2.04781 R41 2.64280 0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R44 2.70927 -0.00000 -0.00000 -0.00000 -0.00000 2.70927 R45 2.61590 -0.00000 -0.00000 0.00000 0.00000 2.61591 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 0.00000 0.00000 2.04566 A1 1.55364 0.00000 0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 -0.00000 -0.00000 0.00000 0.00000 1.86980 A3 1.79678 0.00000 0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 0.00000 0.00000 0.00000 1.79616 A5 1.90786 -0.00000 -0.00000 -0.00000 -0.00000 1.90786 A6 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28028 0.00000 -0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 0.00000 -0.00000 0.00000 0.00000 1.95486 A9 1.99789 0.00000 -0.00000 0.00000 0.00000 1.99789 A10 2.15941 0.00000 0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 -0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92605 A13 2.21201 0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93105 -0.00000 0.00000 -0.00000 -0.00000 1.93105 A16 1.88965 -0.00000 -0.00000 -0.00000 -0.00000 1.88965 A17 1.90190 0.00000 0.00000 -0.00000 0.00000 1.90190 A18 1.96151 0.00000 -0.00000 -0.00000 -0.00000 1.96151 A19 1.87389 -0.00000 -0.00000 0.00000 0.00000 1.87389 A20 1.90506 0.00000 0.00000 0.00000 0.00000 1.90506 A21 1.97114 -0.00000 0.00000 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0.00000 0.00000 2.12019 A59 2.08866 -0.00000 -0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 0.00000 0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 -0.00000 -0.00000 0.00000 0.00000 2.10874 A62 2.10157 0.00000 0.00000 -0.00000 -0.00000 2.10157 A63 2.07288 0.00000 0.00000 -0.00000 -0.00000 2.07288 A64 2.09030 -0.00000 -0.00000 0.00000 0.00000 2.09030 A65 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A66 2.09412 0.00000 0.00000 -0.00000 -0.00000 2.09412 A67 2.09399 0.00000 0.00000 -0.00000 -0.00000 2.09399 A68 2.09391 -0.00000 -0.00000 -0.00000 -0.00000 2.09391 A69 2.09528 0.00000 0.00000 0.00000 0.00000 2.09529 A70 2.09018 -0.00000 -0.00000 -0.00000 -0.00000 2.09018 A71 2.09368 0.00000 0.00000 -0.00000 -0.00000 2.09368 A72 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A73 2.10883 -0.00000 -0.00000 0.00000 0.00000 2.10883 A74 2.07645 -0.00000 -0.00000 -0.00000 -0.00000 2.07645 A75 2.09791 0.00000 0.00000 -0.00000 0.00000 2.09791 A76 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A77 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0.00000 0.00002 0.00002 3.04232 D55 -2.52081 0.00000 0.00000 0.00002 0.00002 -2.52079 D56 0.49078 0.00000 0.00000 0.00001 0.00001 0.49079 D57 1.19138 0.00000 0.00000 0.00003 0.00003 1.19141 D58 -2.08021 0.00000 0.00000 0.00002 0.00002 -2.08019 D59 -0.21488 -0.00000 0.00000 0.00001 0.00001 -0.21487 D60 -2.56671 -0.00000 0.00000 0.00001 0.00001 -2.56670 D61 2.31336 -0.00000 0.00000 -0.00000 -0.00000 2.31335 D62 -0.03848 -0.00000 -0.00000 0.00000 0.00000 -0.03848 D63 3.13313 0.00000 0.00000 0.00000 0.00000 3.13314 D64 -0.20401 -0.00000 0.00000 0.00000 0.00000 -0.20400 D65 -0.02304 -0.00000 -0.00000 0.00000 0.00000 -0.02304 D66 2.92301 -0.00000 0.00000 0.00000 0.00000 2.92301 D67 -2.84901 0.00000 0.00000 0.00000 0.00000 -2.84900 D68 0.46869 -0.00000 0.00000 0.00001 0.00001 0.46870 D69 0.48420 0.00000 0.00000 0.00001 0.00001 0.48421 D70 -2.48129 0.00000 0.00000 0.00001 0.00001 -2.48128 D71 -0.25702 0.00000 0.00000 -0.00001 -0.00001 -0.25703 D72 2.69608 0.00000 -0.00000 -0.00001 -0.00001 2.69607 D73 2.76701 -0.00000 -0.00000 -0.00001 -0.00001 2.76700 D74 -0.24008 -0.00000 -0.00000 -0.00000 -0.00000 -0.24009 D75 -0.09114 -0.00000 0.00000 0.00005 0.00005 -0.09109 D76 3.02335 0.00000 0.00000 0.00004 0.00004 3.02340 D77 1.24785 -0.00000 0.00000 0.00004 0.00004 1.24789 D78 -1.92085 -0.00000 0.00000 0.00004 0.00004 -1.92081 D79 -2.68774 -0.00000 0.00000 0.00004 0.00004 -2.68770 D80 0.42675 -0.00000 0.00000 0.00003 0.00004 0.42679 D81 0.00534 0.00000 -0.00000 -0.00000 -0.00000 0.00534 D82 -3.13558 0.00000 0.00000 -0.00000 -0.00000 -3.13558 D83 3.13998 -0.00000 -0.00000 0.00000 0.00000 3.13998 D84 -0.00094 -0.00000 -0.00000 0.00000 0.00000 -0.00094 D85 3.14123 -0.00000 -0.00002 0.00002 -0.00000 3.14123 D86 -0.00037 -0.00000 -0.00002 0.00002 -0.00000 -0.00037 D87 -0.00107 -0.00000 -0.00002 0.00002 -0.00000 -0.00107 D88 3.14051 -0.00000 -0.00002 0.00002 -0.00000 3.14051 D89 -3.14150 0.00000 -0.00000 0.00000 0.00000 -3.14150 D90 0.00025 -0.00000 -0.00000 0.00000 0.00000 0.00025 D91 0.00010 0.00000 -0.00000 0.00000 0.00000 0.00010 D92 -3.14133 -0.00000 -0.00000 0.00000 0.00000 -3.14133 D93 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D95 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.14151 -0.00000 0.00000 -0.00000 0.00000 -3.14151 D97 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14121 0.00000 0.00000 -0.00000 0.00000 3.14121 D100 -0.00026 0.00000 0.00000 -0.00000 -0.00000 -0.00026 D101 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14158 0.00000 0.00000 -0.00000 0.00000 3.14158 D104 0.00019 0.00000 0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 0.00000 -0.00000 0.00000 0.00000 0.00013 D106 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 -0.00000 -0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 0.00000 0.00000 3.14148 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 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 0.000049 0.000004 NO Predicted change in Energy=-3.038348D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733066 5.276181 7.319089 2 9 0 -1.124226 7.878454 3.771906 3 9 0 3.834156 9.718456 3.960886 4 8 0 3.139144 5.677415 4.877592 5 1 0 3.376301 5.429708 3.957914 6 7 0 5.318614 7.406517 0.969520 7 7 0 4.495040 6.001990 2.519009 8 7 0 4.997040 7.113096 3.110102 9 7 0 2.016982 7.547531 8.471802 10 7 0 -0.448223 9.374218 15.437666 11 6 0 4.708217 6.228178 1.237107 12 6 0 5.478276 7.936410 2.169335 13 6 0 4.934066 7.260077 4.554935 14 6 0 3.530439 6.987291 5.059250 15 6 0 2.380832 8.044512 4.920510 16 6 0 1.044597 7.520282 4.566491 17 6 0 0.090860 8.347854 4.105530 18 6 0 0.283481 9.778385 4.193889 19 6 0 1.558954 10.217538 4.182639 20 6 0 2.589617 9.395872 4.384322 21 6 0 3.039619 7.615135 6.291360 22 6 0 2.290521 6.927891 7.363247 23 6 0 1.090068 5.482107 8.895565 24 6 0 1.333226 6.743655 9.357345 25 6 0 0.942607 7.293535 10.668620 26 6 0 0.246661 6.522423 11.606419 27 6 0 -0.113179 7.052121 12.832582 28 6 0 0.221057 8.374192 13.142811 29 6 0 0.916023 9.154791 12.215132 30 6 0 1.270734 8.614336 10.991077 31 6 0 -0.149348 8.927553 14.412471 32 1 0 4.413340 5.519039 0.476947 33 1 0 5.925134 8.892285 2.399072 34 1 0 0.837687 6.466697 4.694747 35 1 0 -0.579301 10.398618 4.430725 36 1 0 3.646683 8.420291 6.691229 37 1 0 0.580499 4.667257 9.387247 38 1 0 -0.020204 5.496163 11.383091 39 1 0 -0.652106 6.446664 13.551900 40 1 0 1.174897 10.179374 12.455852 41 1 0 1.808993 9.212616 10.267073 42 1 0 5.278740 8.256693 4.810814 43 1 0 5.595418 6.522594 5.016181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245802 0.000000 3 F 5.951968 5.292152 0.000000 4 O 2.845866 4.923763 4.201596 0.000000 5 H 3.744501 5.126958 4.313120 0.981534 0.000000 6 N 7.596810 7.041752 4.061643 4.797178 4.075642 7 N 5.585345 6.055329 4.040779 2.739839 1.910375 8 N 5.634125 6.204325 2.977252 2.938874 2.485835 9 N 2.562885 5.662659 5.325730 4.204155 5.167988 10 N 9.352177 11.780673 12.254540 11.749498 12.726777 11 C 6.837275 6.570084 4.512759 4.002307 3.132786 12 C 6.900970 6.794455 3.014709 4.231932 3.728386 13 C 4.671487 6.139904 2.757956 2.414678 2.476553 14 C 3.356385 4.910939 2.959376 1.379089 1.913835 15 C 3.719736 3.692193 2.415599 2.485966 2.958843 16 C 3.617565 2.337401 3.602828 2.807147 3.190253 17 C 4.739091 1.344647 3.988952 4.125453 4.396759 18 C 5.669040 2.401967 3.558817 5.043830 5.341555 19 C 5.855308 3.583220 2.339830 4.857229 5.126067 20 C 5.130145 4.058354 1.353602 3.791071 4.065852 21 C 2.869497 4.873868 3.238265 2.400709 3.214718 22 C 1.743804 5.045968 4.663274 2.909009 3.875534 23 C 1.714971 6.074327 7.058876 4.514528 5.441507 24 C 2.543194 6.206767 6.650253 4.946351 5.920681 25 C 3.989223 7.223475 7.696428 6.400986 7.377689 26 C 4.705711 8.068317 9.029891 7.372762 8.335965 27 C 6.079571 9.154283 10.069647 8.703407 9.673077 28 C 6.767538 9.479947 9.958377 9.170696 10.148294 29 C 6.299398 8.779506 8.773016 8.418664 9.386739 30 C 4.984026 7.641582 7.563981 7.034995 8.002540 31 C 8.197076 10.736508 11.212915 10.596768 11.574233 32 H 7.352399 6.862087 5.487111 4.584140 3.633258 33 H 7.406498 7.252999 2.737518 4.923433 4.573399 34 H 3.017649 2.587236 4.482334 2.439899 2.839513 35 H 6.318943 2.661243 4.490209 6.026300 6.368705 36 H 3.733840 5.619395 3.029052 3.327197 4.060505 37 H 2.444683 6.689538 8.096067 5.282430 6.154307 38 H 4.431530 8.051355 9.368724 7.234352 8.165410 39 H 6.775471 9.895515 11.082362 9.497839 10.454991 40 H 7.123144 9.273139 8.913392 9.030831 9.981004 41 H 4.918525 7.250583 6.642677 6.581295 7.521457 42 H 5.267514 6.497720 2.223950 3.351865 3.512628 43 H 4.666337 6.967079 3.798582 2.601310 2.690503 6 7 8 9 10 6 N 0.000000 7 N 2.247640 0.000000 8 N 2.184398 1.354973 0.000000 9 N 8.197859 6.630626 6.149577 0.000000 10 N 15.698901 14.237256 13.665006 7.611655 0.000000 11 C 1.353762 1.319044 2.091557 7.830980 15.431861 12 C 1.321300 2.197954 1.339580 7.200893 14.602715 13 C 3.608950 2.433212 1.453654 4.892224 12.323655 14 C 4.483214 2.890346 2.442524 3.774908 11.368320 15 C 4.964668 3.795916 3.315065 3.604310 10.971884 16 C 5.587340 4.289866 4.231864 4.024640 11.128703 17 C 6.168475 5.236118 5.156172 4.838883 11.391284 18 C 6.432331 5.899459 5.522318 5.126624 11.274806 19 C 5.688674 5.399917 4.754821 5.073031 11.463663 20 C 4.802690 4.316070 3.553926 4.522363 11.463217 21 C 5.793041 4.353288 3.768812 2.409291 9.945568 22 C 7.090711 5.402207 5.044679 1.299103 8.870258 23 C 9.187282 7.247384 7.169110 2.303198 7.766206 24 C 9.310119 7.570335 7.251763 1.377652 6.860301 25 C 10.641181 8.983542 8.579171 2.458619 5.385856 26 C 11.817359 10.044929 9.752046 3.743088 4.826391 27 C 13.052288 11.344966 10.983837 4.878465 3.505831 28 C 13.232932 11.694419 11.182827 5.072183 2.591206 29 C 12.202585 10.805755 10.184537 4.219944 3.506285 30 C 10.875466 9.433792 8.845838 2.835790 4.827462 31 C 14.591953 13.098996 12.550741 6.472171 1.157524 32 H 2.150517 2.099984 3.132926 8.589238 16.196306 33 H 2.149184 3.226974 2.128952 7.345751 14.520911 34 H 5.902481 4.280890 4.497683 4.101839 11.203462 35 H 7.464450 6.980969 6.605625 5.585668 11.055285 36 H 6.046573 4.896459 4.044341 2.566724 9.704555 37 H 10.040489 8.017346 8.055465 3.346266 7.734424 38 H 11.857272 9.960685 9.809667 4.102907 5.626907 39 H 13.960198 12.182592 11.890675 5.843231 3.488302 40 H 12.521779 11.278951 10.552434 4.848542 3.489128 41 H 10.100689 8.806558 8.111341 2.457390 5.644127 42 H 3.934454 3.309114 2.068716 4.954272 12.123405 43 H 4.151314 2.778080 2.083239 5.079076 12.380013 11 12 13 14 15 11 C 0.000000 12 C 2.092868 0.000000 13 C 3.481926 2.538637 0.000000 14 C 4.070896 3.611994 1.516217 0.000000 15 C 4.720514 4.144250 2.695921 1.567980 0.000000 16 C 5.116292 5.057374 3.898180 2.589653 1.478401 17 C 5.834455 5.739546 4.984161 3.819871 2.449526 18 C 6.397252 5.871762 5.300959 4.368271 2.816589 19 C 5.874437 4.961655 4.502950 3.884545 2.437617 20 C 4.942441 3.921804 3.176030 2.672439 1.468762 21 C 5.500304 4.800141 2.594256 1.467374 1.580379 22 C 6.623024 6.177023 3.871085 2.617122 2.687371 23 C 8.502917 8.397746 6.064533 4.789395 4.902352 24 C 8.808777 8.382815 6.024606 4.833293 4.740803 25 C 10.211182 9.655228 7.301370 6.185119 5.972707 26 C 11.292241 10.882450 8.499373 7.339260 7.181422 27 C 12.584903 12.072745 9.697287 8.585153 8.354987 28 C 12.902936 12.175679 9.859275 8.844176 8.507617 29 C 11.977598 11.100300 8.855125 7.920851 7.522626 30 C 10.613669 9.797251 7.528475 6.552870 6.197483 31 C 14.299398 13.510991 11.215729 10.236610 9.863006 32 H 1.080589 3.137187 4.464566 4.892114 5.500396 33 H 3.150956 1.079889 2.879941 4.054641 4.431529 34 H 5.195495 5.483869 4.174844 2.766730 2.218505 35 H 7.453162 6.918858 6.345320 5.377932 3.813671 36 H 5.973246 4.902693 2.750855 2.174938 2.208854 37 H 9.268188 9.315247 7.001964 5.728548 5.882074 38 H 11.217612 11.003699 8.618579 7.404154 7.350103 39 H 13.432607 13.013982 10.621316 9.482145 9.287235 40 H 12.407922 11.373758 9.223781 8.393312 7.924222 41 H 9.942467 8.981408 6.797573 5.919194 5.502472 42 H 4.148705 2.668296 1.085134 2.174778 2.907736 43 H 3.892969 3.180743 1.092710 2.117059 3.557942 16 17 18 19 20 16 C 0.000000 17 C 1.344238 0.000000 18 C 2.411879 1.446143 0.000000 19 C 2.772561 2.378437 1.349005 0.000000 20 C 2.436824 2.723941 2.345388 1.333445 0.000000 21 C 2.638993 3.742982 4.083545 3.662182 2.647701 22 C 3.118509 4.179417 4.711513 4.633922 3.879998 23 C 4.785092 5.670570 6.419840 6.697449 6.157720 24 C 4.861968 5.630141 6.080528 6.236697 5.774402 25 C 6.107192 6.701583 6.966424 7.141261 6.828240 26 C 7.154929 7.721387 8.096187 8.395743 8.118179 27 C 8.359897 8.825078 9.067352 9.361485 9.174495 28 C 8.657981 9.038257 9.058634 9.245137 9.130445 29 C 7.822395 8.191318 8.070274 8.127960 8.011281 30 C 6.520996 6.990985 6.966451 7.000582 6.782290 31 C 10.017446 10.326025 10.263073 10.451402 10.406008 32 H 5.663725 6.312895 7.000959 6.629900 5.798567 33 H 5.513596 6.103045 5.986217 4.899075 3.914140 34 H 1.081343 2.108003 3.394890 3.853736 3.427198 35 H 3.307612 2.181857 1.088656 2.160202 3.324108 36 H 3.477841 4.397154 4.403663 3.725819 2.718633 37 H 5.620927 6.456243 7.292655 7.671436 7.171165 38 H 7.190056 7.817121 8.373427 8.753949 8.426249 39 H 9.207010 9.664390 9.977377 10.338826 10.161254 40 H 8.326449 8.617278 8.319581 8.282210 8.231943 41 H 5.995409 6.454797 6.287355 6.171930 5.937147 42 H 4.304644 5.236395 5.258209 4.251626 2.951442 43 H 4.680553 5.870351 6.284347 5.535381 4.205926 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890044 2.424742 0.000000 24 C 3.615455 2.219635 1.365236 0.000000 25 C 4.864287 3.588322 2.539044 1.474583 0.000000 26 C 6.102826 4.727185 3.023628 2.507569 1.399437 27 C 7.283180 5.975519 4.406002 3.776839 2.419855 28 C 7.447337 6.306966 5.211376 4.269113 2.794651 29 C 6.478525 5.512633 4.953628 3.762258 2.420058 30 C 5.120029 4.128584 3.772886 2.484438 1.398628 31 C 8.822947 7.722898 6.621443 5.702783 4.228333 32 H 6.331519 7.342504 9.050891 9.478832 10.911692 33 H 5.010710 6.458505 8.787013 8.609285 9.786061 34 H 2.952387 3.073162 4.322035 4.697029 6.031735 35 H 4.930145 5.374152 6.847895 6.425581 7.132256 36 H 1.084757 2.125568 4.475299 3.907859 4.939761 37 H 4.931711 3.482989 1.079533 2.208828 2.944550 38 H 6.307003 4.852674 2.724094 2.737090 2.160561 39 H 8.228585 6.869502 5.064287 4.650166 3.402001 40 H 6.932061 6.144215 5.894672 4.629252 3.402384 41 H 4.457878 3.726129 4.039131 2.673897 2.143533 42 H 2.759941 4.148504 6.475221 6.207037 7.351436 43 H 3.058077 4.073737 6.035761 6.087763 7.361594 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398509 0.000000 29 C 2.783512 2.421100 1.397461 0.000000 30 C 2.409039 2.783320 2.406127 1.384278 0.000000 31 C 3.716907 2.452468 1.433682 2.452539 3.717617 32 H 11.926154 13.247696 13.643725 12.776342 11.401919 33 H 11.074139 12.194489 12.175090 11.023391 9.775645 34 H 6.937120 8.214087 8.682658 7.986751 6.666608 35 H 8.197419 9.055800 8.979939 8.023720 7.045886 36 H 6.270658 7.329711 7.304789 6.205603 4.916450 37 H 2.911669 4.247246 5.289123 5.314836 4.316031 38 H 1.083652 2.128538 3.381992 3.867089 3.397528 39 H 2.144392 1.083716 2.155257 3.402930 3.867031 40 H 3.867357 3.403054 2.154160 1.083850 2.145715 41 H 3.387014 3.865788 3.390334 2.143753 1.082517 42 H 8.631904 9.740254 9.747622 8.640823 7.374800 43 H 8.487665 9.693535 9.917373 8.980541 7.666659 31 32 33 34 35 31 C 0.000000 32 H 15.054399 0.000000 33 H 13.461884 4.166398 0.000000 34 H 10.072944 5.610097 6.085698 0.000000 35 H 10.098720 8.023037 6.978848 4.187787 0.000000 36 H 8.618859 6.900893 4.882287 3.961430 5.184843 37 H 6.628399 9.737025 9.759640 5.032265 7.665555 38 H 4.579111 11.772885 11.295720 6.812626 8.525377 39 H 2.673604 14.052532 13.176749 8.981596 9.940779 40 H 2.673769 13.255203 11.196435 8.610019 8.217538 41 H 4.593548 10.782935 8.885418 6.287632 6.416658 42 H 11.050159 5.198660 2.576490 4.789625 6.248917 43 H 11.272818 4.796778 3.545900 4.768905 7.313924 36 37 38 39 40 36 H 0.000000 37 H 5.545742 0.000000 38 H 6.634015 2.243061 0.000000 39 H 8.333283 4.693607 2.450813 0.000000 40 H 6.514213 6.336646 4.950914 4.297952 0.000000 41 H 4.097748 4.789945 4.289928 4.949504 2.475369 42 H 2.495263 7.476714 8.882239 10.717170 8.887341 43 H 3.194465 6.906368 8.551393 10.578083 9.394772 41 42 43 41 H 0.000000 42 H 6.536337 0.000000 43 H 7.010356 1.774699 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): 0.3202132 0.0637650 0.0616383 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 2859.4106950891 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000038 -0.000023 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3191. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2091 367. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3191. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2312 1533. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000000728 0.000001000 -0.000000552 2 9 0.000000362 0.000001960 -0.000000660 3 9 0.000001136 -0.000000056 0.000000766 4 8 -0.000001366 0.000000514 0.000001269 5 1 0.000000005 0.000000338 -0.000000743 6 7 0.000000405 -0.000001034 0.000001419 7 7 0.000000255 -0.000000638 -0.000000291 8 7 0.000000845 -0.000000432 0.000000478 9 7 -0.000000182 -0.000000268 -0.000000186 10 7 -0.000000762 -0.000000498 0.000000248 11 6 0.000000340 0.000000509 -0.000001062 12 6 0.000000884 0.000000504 0.000000618 13 6 0.000000442 -0.000000756 0.000000833 14 6 0.000001157 -0.000000365 -0.000000441 15 6 -0.000000558 0.000000044 0.000000342 16 6 0.000000793 0.000000061 -0.000000176 17 6 0.000000983 0.000002497 0.000000066 18 6 0.000000834 0.000000543 0.000000162 19 6 0.000001271 0.000000731 0.000000633 20 6 0.000001936 0.000000478 0.000000142 21 6 -0.000000404 -0.000000398 0.000000050 22 6 -0.000000147 -0.000000127 -0.000000448 23 6 -0.000001817 -0.000000411 0.000000123 24 6 -0.000000498 -0.000000359 -0.000000585 25 6 -0.000000892 -0.000000592 -0.000000193 26 6 -0.000001563 -0.000000245 0.000000260 27 6 -0.000000983 -0.000000868 -0.000001388 28 6 -0.000000558 -0.000000163 -0.000000334 29 6 -0.000000128 -0.000000980 -0.000000424 30 6 -0.000000033 0.000000735 0.000000495 31 6 -0.000000510 -0.000000407 -0.000000318 32 1 0.000000260 0.000000269 0.000000031 33 1 0.000001392 -0.000000718 0.000000605 34 1 -0.000000076 0.000001092 -0.000000279 35 1 0.000001475 0.000001722 -0.000000160 36 1 0.000000540 -0.000000740 0.000000162 37 1 -0.000001597 0.000000123 -0.000000765 38 1 -0.000001576 0.000000031 -0.000000762 39 1 -0.000001584 -0.000000282 -0.000000636 40 1 0.000000248 -0.000000440 0.000000296 41 1 0.000000018 -0.000000505 0.000000455 42 1 0.000000764 -0.000001037 0.000000574 43 1 -0.000000382 -0.000000833 0.000000376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002497 RMS 0.000000781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000926 RMS 0.000000266 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 25 26 27 28 38 DE= 1.73D-11 DEPred=-3.04D-11 R=-5.69D-01 Trust test=-5.69D-01 RLast= 1.69D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 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 1 0 1 0 Eigenvalues --- 0.00022 0.00090 0.00219 0.00282 0.00899 Eigenvalues --- 0.01179 0.01491 0.01540 0.01583 0.01821 Eigenvalues --- 0.01846 0.01914 0.01967 0.02036 0.02115 Eigenvalues --- 0.02130 0.02154 0.02171 0.02186 0.02215 Eigenvalues --- 0.02220 0.02234 0.02246 0.02295 0.02398 Eigenvalues --- 0.02452 0.02527 0.02563 0.02608 0.02699 Eigenvalues --- 0.02856 0.03547 0.04099 0.05246 0.05419 Eigenvalues --- 0.05657 0.05729 0.06196 0.06650 0.07297 Eigenvalues --- 0.07590 0.08374 0.09129 0.10204 0.12435 Eigenvalues --- 0.12979 0.13842 0.15727 0.15863 0.15912 Eigenvalues --- 0.16000 0.16002 0.16009 0.16015 0.16110 Eigenvalues --- 0.16593 0.17457 0.19653 0.20119 0.21137 Eigenvalues --- 0.21998 0.22324 0.22793 0.22893 0.23855 Eigenvalues --- 0.23967 0.24066 0.24372 0.24443 0.24982 Eigenvalues --- 0.25079 0.25678 0.25966 0.26409 0.26767 Eigenvalues --- 0.29152 0.30005 0.30653 0.31841 0.32351 Eigenvalues --- 0.33236 0.33831 0.34423 0.34819 0.35015 Eigenvalues --- 0.35075 0.35308 0.35334 0.35406 0.35413 Eigenvalues --- 0.35476 0.35555 0.35626 0.35788 0.35859 Eigenvalues --- 0.35998 0.36128 0.36687 0.40392 0.42216 Eigenvalues --- 0.42565 0.42782 0.43767 0.46019 0.46290 Eigenvalues --- 0.46938 0.47760 0.48125 0.48884 0.49717 Eigenvalues --- 0.50716 0.51087 0.52097 0.52636 0.53076 Eigenvalues --- 0.54322 0.55956 0.56596 0.58836 0.60864 Eigenvalues --- 0.64947 0.66413 1.38574 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-6.31539140D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66979 0.33021 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008165 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 -0.00000 -0.00000 -0.00000 3.29531 R2 3.24083 0.00000 0.00000 0.00000 0.00000 3.24083 R3 2.54101 0.00000 0.00000 0.00000 0.00000 2.54102 R4 2.55794 -0.00000 -0.00000 -0.00000 -0.00000 2.55794 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60610 -0.00000 -0.00000 -0.00000 -0.00000 2.60610 R7 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R8 2.49690 -0.00000 -0.00000 0.00000 0.00000 2.49690 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53144 0.00000 0.00000 0.00000 0.00000 2.53144 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 -0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60338 0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 0.00000 -0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 0.00000 -0.00000 0.00000 0.00000 2.86524 R19 2.05061 -0.00000 -0.00000 -0.00000 -0.00000 2.05061 R20 2.06492 -0.00000 -0.00000 -0.00000 -0.00000 2.06492 R21 2.96305 0.00000 0.00000 -0.00000 0.00000 2.96305 R22 2.77294 -0.00000 -0.00000 -0.00000 -0.00000 2.77293 R23 2.79377 -0.00000 -0.00000 -0.00000 -0.00000 2.79377 R24 2.77556 0.00000 -0.00000 -0.00000 -0.00000 2.77556 R25 2.98648 -0.00000 -0.00000 0.00001 0.00001 2.98649 R26 2.54024 0.00000 0.00000 0.00000 0.00000 2.54024 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73281 -0.00000 -0.00000 -0.00001 -0.00001 2.73281 R29 2.54925 0.00000 0.00000 0.00000 0.00000 2.54925 R30 2.05726 0.00000 0.00000 0.00000 0.00000 2.05726 R31 2.51985 0.00000 0.00000 0.00000 0.00000 2.51985 R32 2.79168 -0.00000 -0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 0.00000 0.00000 2.64303 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 0.00000 -0.00000 0.00000 0.00000 2.04781 R41 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70927 0.00000 0.00000 0.00000 0.00000 2.70927 R45 2.61591 -0.00000 -0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 0.00000 0.00000 0.00000 0.00001 1.79679 A4 1.79616 0.00000 -0.00000 0.00000 0.00000 1.79616 A5 1.90786 -0.00000 0.00000 0.00000 0.00000 1.90786 A6 2.09492 0.00000 -0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 -0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 0.00000 -0.00000 0.00000 0.00000 1.95486 A9 1.99789 -0.00000 -0.00000 -0.00000 -0.00000 1.99788 A10 2.15941 0.00000 0.00000 -0.00000 0.00000 2.15941 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92605 -0.00000 -0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 -0.00000 -0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 0.00000 0.00000 0.00001 0.00001 2.14514 A15 1.93105 0.00000 0.00000 0.00000 0.00000 1.93105 A16 1.88965 -0.00000 0.00000 -0.00000 -0.00000 1.88965 A17 1.90190 -0.00000 -0.00000 -0.00000 -0.00000 1.90190 A18 1.96151 -0.00000 0.00000 0.00000 0.00000 1.96151 A19 1.87389 -0.00000 -0.00000 0.00000 0.00000 1.87389 A20 1.90506 0.00000 -0.00000 -0.00000 -0.00000 1.90506 A21 1.97114 0.00000 0.00000 0.00000 0.00001 1.97114 A22 2.00505 -0.00000 -0.00000 -0.00001 -0.00001 2.00504 A23 2.00655 -0.00000 -0.00000 -0.00001 -0.00001 2.00654 A24 2.12704 0.00000 0.00000 0.00001 0.00001 2.12704 A25 2.10826 0.00000 0.00000 -0.00000 0.00000 2.10826 A26 2.03172 0.00000 -0.00000 0.00000 0.00000 2.03172 A27 2.15130 -0.00000 -0.00000 0.00001 0.00000 2.15130 A28 1.94691 0.00000 0.00000 0.00000 0.00000 1.94692 A29 2.08075 -0.00000 0.00000 0.00000 0.00000 2.08076 A30 2.10294 0.00000 -0.00000 -0.00001 -0.00001 2.10293 A31 2.10028 -0.00000 -0.00000 -0.00000 -0.00000 2.10027 A32 2.08292 0.00000 0.00000 0.00000 0.00000 2.08293 A33 2.09989 0.00000 -0.00000 0.00000 0.00000 2.09990 A34 2.10750 0.00000 -0.00000 -0.00000 -0.00000 2.10750 A35 2.07241 -0.00000 -0.00000 -0.00000 -0.00000 2.07241 A36 2.08695 0.00000 0.00000 0.00000 0.00000 2.08696 A37 2.03471 -0.00000 0.00000 0.00000 0.00000 2.03471 A38 2.06157 0.00000 0.00000 0.00000 0.00000 2.06157 A39 2.17204 -0.00000 -0.00000 -0.00000 -0.00000 2.17204 A40 2.12815 0.00000 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2.12019 A59 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07433 0.00000 0.00000 0.00000 0.00000 2.07434 A61 2.10874 -0.00000 -0.00000 -0.00000 -0.00000 2.10873 A62 2.10157 0.00000 0.00000 0.00000 0.00000 2.10157 A63 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 A64 2.09030 -0.00000 -0.00000 -0.00000 -0.00000 2.09030 A65 2.09876 -0.00000 -0.00000 -0.00000 -0.00000 2.09876 A66 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A67 2.09399 0.00000 0.00000 0.00000 0.00000 2.09399 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09529 -0.00000 -0.00000 -0.00000 -0.00000 2.09528 A70 2.09018 -0.00000 0.00000 0.00000 0.00000 2.09018 A71 2.09368 0.00000 0.00000 0.00000 0.00000 2.09369 A72 2.09932 -0.00000 -0.00000 -0.00000 -0.00000 2.09932 A73 2.10883 -0.00000 -0.00000 -0.00000 -0.00000 2.10883 A74 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A75 2.09791 -0.00000 -0.00000 -0.00000 -0.00000 2.09791 A76 3.14156 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 0.00000 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-3.12953 D19 0.01009 0.00000 0.00001 0.00002 0.00003 0.01012 D20 -0.87098 -0.00000 -0.00001 -0.00005 -0.00006 -0.87104 D21 -3.02765 -0.00000 -0.00001 -0.00005 -0.00006 -3.02771 D22 1.18543 -0.00000 -0.00001 -0.00005 -0.00006 1.18538 D23 2.25198 -0.00000 -0.00002 -0.00008 -0.00009 2.25189 D24 0.09531 -0.00000 -0.00002 -0.00008 -0.00009 0.09522 D25 -1.97479 -0.00000 -0.00002 -0.00007 -0.00009 -1.97488 D26 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D27 -3.12539 0.00000 -0.00000 -0.00001 -0.00001 -3.12539 D28 0.00162 -0.00000 -0.00000 -0.00000 -0.00000 0.00161 D29 -3.14060 -0.00000 -0.00000 -0.00000 -0.00000 -3.14060 D30 1.14998 0.00000 0.00000 -0.00001 -0.00000 1.14998 D31 -1.34990 0.00000 0.00000 -0.00001 -0.00001 -1.34990 D32 -2.65845 -0.00000 0.00000 -0.00001 -0.00001 -2.65846 D33 -3.01855 0.00000 0.00000 -0.00000 -0.00000 -3.01856 D34 0.76475 0.00000 0.00000 -0.00001 -0.00000 0.76475 D35 -0.54380 -0.00000 0.00000 -0.00001 -0.00001 -0.54381 D36 -0.92350 -0.00000 0.00000 -0.00001 -0.00001 -0.92351 D37 2.85981 -0.00000 0.00000 -0.00001 -0.00001 2.85980 D38 1.55125 -0.00000 0.00000 -0.00002 -0.00002 1.55124 D39 -0.03815 -0.00000 -0.00000 -0.00000 -0.00001 -0.03816 D40 -2.56368 -0.00000 -0.00000 -0.00002 -0.00002 -2.56371 D41 2.45036 0.00000 -0.00000 0.00000 -0.00000 2.45036 D42 -0.07517 0.00000 -0.00000 -0.00001 -0.00002 -0.07519 D43 0.10049 0.00000 0.00000 0.00000 0.00001 0.10050 D44 2.67379 0.00000 0.00000 0.00000 0.00001 2.67380 D45 -2.36172 0.00000 0.00000 0.00001 0.00001 -2.36170 D46 0.21158 -0.00000 0.00000 0.00001 0.00001 0.21159 D47 -2.85277 -0.00000 0.00001 -0.00002 -0.00001 -2.85279 D48 0.30326 -0.00000 0.00001 -0.00002 -0.00001 0.30325 D49 -0.25742 -0.00000 0.00000 -0.00000 0.00000 -0.25742 D50 2.89861 0.00000 0.00000 -0.00000 0.00000 2.89861 D51 2.32166 0.00000 0.00001 -0.00002 -0.00001 2.32165 D52 -0.80549 0.00000 0.00001 -0.00002 -0.00001 -0.80551 D53 0.03073 0.00000 -0.00001 0.00002 0.00001 0.03074 D54 3.04232 0.00000 -0.00001 0.00002 0.00001 3.04233 D55 -2.52079 -0.00000 -0.00001 -0.00000 -0.00001 -2.52080 D56 0.49079 -0.00000 -0.00000 0.00000 -0.00000 0.49079 D57 1.19141 -0.00000 -0.00001 0.00001 0.00000 1.19141 D58 -2.08019 -0.00000 -0.00001 0.00002 0.00001 -2.08018 D59 -0.21487 -0.00000 -0.00000 0.00000 -0.00000 -0.21487 D60 -2.56670 -0.00000 -0.00000 -0.00001 -0.00001 -2.56671 D61 2.31335 0.00000 0.00000 -0.00001 -0.00001 2.31334 D62 -0.03848 -0.00000 -0.00000 -0.00002 -0.00002 -0.03849 D63 3.13314 -0.00000 -0.00000 -0.00000 -0.00001 3.13313 D64 -0.20400 -0.00000 -0.00000 0.00000 0.00000 -0.20400 D65 -0.02304 -0.00000 -0.00000 -0.00001 -0.00001 -0.02304 D66 2.92301 -0.00000 -0.00000 0.00000 0.00000 2.92301 D67 -2.84900 0.00000 -0.00000 0.00000 0.00000 -2.84900 D68 0.46870 -0.00000 -0.00000 -0.00001 -0.00001 0.46869 D69 0.48421 -0.00000 -0.00000 -0.00000 -0.00001 0.48420 D70 -2.48128 -0.00000 -0.00000 -0.00001 -0.00002 -2.48130 D71 -0.25703 0.00000 0.00000 0.00000 0.00001 -0.25702 D72 2.69607 0.00000 0.00000 0.00002 0.00002 2.69609 D73 2.76700 -0.00000 0.00000 0.00000 0.00000 2.76700 D74 -0.24009 -0.00000 0.00000 -0.00000 -0.00000 -0.24009 D75 -0.09109 -0.00000 -0.00002 -0.00004 -0.00006 -0.09115 D76 3.02340 -0.00000 -0.00001 -0.00004 -0.00005 3.02335 D77 1.24789 -0.00000 -0.00001 -0.00005 -0.00006 1.24783 D78 -1.92081 -0.00000 -0.00001 -0.00004 -0.00005 -1.92086 D79 -2.68770 -0.00000 -0.00001 -0.00004 -0.00006 -2.68776 D80 0.42679 -0.00000 -0.00001 -0.00003 -0.00005 0.42674 D81 0.00534 0.00000 0.00000 0.00000 0.00000 0.00534 D82 -3.13558 0.00000 0.00000 0.00000 0.00001 -3.13557 D83 3.13998 0.00000 -0.00000 -0.00001 -0.00001 3.13997 D84 -0.00094 -0.00000 -0.00000 -0.00001 -0.00001 -0.00094 D85 3.14123 -0.00000 0.00000 -0.00006 -0.00006 3.14117 D86 -0.00037 -0.00000 0.00000 -0.00006 -0.00006 -0.00043 D87 -0.00107 0.00000 0.00000 -0.00006 -0.00006 -0.00113 D88 3.14051 -0.00000 0.00000 -0.00006 -0.00006 3.14045 D89 -3.14150 -0.00000 -0.00000 -0.00000 -0.00001 -3.14151 D90 0.00025 -0.00000 -0.00000 -0.00001 -0.00001 0.00024 D91 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D92 -3.14133 -0.00000 -0.00000 -0.00001 -0.00001 -3.14134 D93 -3.14144 0.00000 0.00000 0.00001 0.00001 -3.14143 D94 0.00009 0.00000 0.00000 0.00000 0.00000 0.00010 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00015 D96 -3.14151 -0.00000 -0.00000 0.00000 0.00000 -3.14151 D97 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14121 -0.00000 -0.00000 0.00000 0.00000 3.14121 D100 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14158 -0.00000 -0.00000 0.00000 0.00000 3.14158 D104 0.00019 0.00000 0.00000 0.00000 0.00000 0.00020 D105 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000395 0.000006 NO RMS Displacement 0.000082 0.000004 NO Predicted change in Energy=-1.252387D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732982 5.276232 7.319056 2 9 0 -1.124233 7.878391 3.771822 3 9 0 3.834113 9.718488 3.960884 4 8 0 3.139145 5.677435 4.877611 5 1 0 3.376364 5.429700 3.957955 6 7 0 5.318614 7.406509 0.969544 7 7 0 4.495161 6.001940 2.519056 8 7 0 4.997071 7.113099 3.110130 9 7 0 2.016965 7.547553 8.471799 10 7 0 -0.448102 9.374161 15.437734 11 6 0 4.708315 6.228125 1.237149 12 6 0 5.478235 7.936439 2.169349 13 6 0 4.934062 7.260109 4.554960 14 6 0 3.530427 6.987316 5.059251 15 6 0 2.380803 8.044514 4.920478 16 6 0 1.044585 7.520257 4.566443 17 6 0 0.090839 8.347814 4.105470 18 6 0 0.283430 9.778346 4.193828 19 6 0 1.558895 10.217526 4.182599 20 6 0 2.589572 9.395878 4.384296 21 6 0 3.039580 7.615164 6.291348 22 6 0 2.290482 6.927924 7.363233 23 6 0 1.089995 5.482147 8.895539 24 6 0 1.333194 6.743682 9.357334 25 6 0 0.942603 7.293549 10.668623 26 6 0 0.246584 6.522456 11.606386 27 6 0 -0.113224 7.052137 12.832563 28 6 0 0.221116 8.374170 13.142845 29 6 0 0.916152 9.154750 12.215202 30 6 0 1.270831 8.614313 10.991131 31 6 0 -0.149253 8.927514 14.412524 32 1 0 4.413501 5.518949 0.477000 33 1 0 5.925017 8.892356 2.399063 34 1 0 0.837694 6.466668 4.694695 35 1 0 -0.579369 10.398567 4.430635 36 1 0 3.646630 8.420334 6.691208 37 1 0 0.580412 4.667300 9.387212 38 1 0 -0.020364 5.496227 11.383015 39 1 0 -0.652207 6.446695 13.551853 40 1 0 1.175106 10.179304 12.455962 41 1 0 1.809144 9.212579 10.267155 42 1 0 5.278720 8.256733 4.810825 43 1 0 5.595414 6.522646 5.016236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245739 0.000000 3 F 5.951950 5.292154 0.000000 4 O 2.845859 4.923756 4.201605 0.000000 5 H 3.744497 5.126998 4.313148 0.981535 0.000000 6 N 7.596785 7.041713 4.061663 4.797163 4.075624 7 N 5.585364 6.055418 4.040864 2.739866 1.910392 8 N 5.634130 6.204343 2.977298 2.938879 2.485826 9 N 2.562882 5.662717 5.325724 4.204143 5.167983 10 N 9.352170 11.780831 12.254550 11.749482 12.726768 11 C 6.837274 6.570127 4.512826 4.002314 3.132789 12 C 6.900950 6.794400 3.014703 4.231917 3.728366 13 C 4.671500 6.139911 2.757978 2.414682 2.476536 14 C 3.356388 4.910942 2.959381 1.379088 1.913833 15 C 3.719709 3.692193 2.415599 2.485958 2.958858 16 C 3.617516 2.337403 3.602830 2.807135 3.190279 17 C 4.739029 1.344648 3.988954 4.125446 4.396797 18 C 5.668975 2.401964 3.558819 5.043822 5.341591 19 C 5.855259 3.583220 2.339832 4.857228 5.126103 20 C 5.130113 4.058354 1.353601 3.791071 4.065880 21 C 2.869493 4.873873 3.238257 2.400700 3.214716 22 C 1.743802 5.045978 4.663263 2.908998 3.875530 23 C 1.714972 6.074311 7.058865 4.514520 5.441504 24 C 2.543190 6.206807 6.650244 4.946338 5.920674 25 C 3.989219 7.223553 7.696422 6.400972 7.377682 26 C 4.705704 8.068338 9.029877 7.372746 8.335954 27 C 6.079562 9.154335 10.069637 8.703389 9.673065 28 C 6.767531 9.480075 9.958380 9.170680 10.148285 29 C 6.299393 8.779688 8.773030 8.418650 9.386733 30 C 4.984025 7.641749 7.563992 7.034982 8.002536 31 C 8.197069 10.736655 11.212921 10.596751 11.574225 32 H 7.352403 6.862166 5.487192 4.584155 3.633273 33 H 7.406473 7.252897 2.737455 4.923414 4.573375 34 H 3.017607 2.587240 4.482336 2.439882 2.839530 35 H 6.318881 2.661241 4.490210 6.026295 6.368743 36 H 3.733848 5.619399 3.029030 3.327187 4.060493 37 H 2.444685 6.689509 8.096055 5.282423 6.154302 38 H 4.431521 8.051303 9.368698 7.234336 8.165396 39 H 6.775460 9.895532 11.082345 9.497820 10.454977 40 H 7.123141 9.273372 8.913417 9.030818 9.981001 41 H 4.918528 7.250801 6.642703 6.581287 7.521460 42 H 5.267530 6.497728 2.223964 3.351868 3.512614 43 H 4.666360 6.967085 3.798599 2.601318 2.690478 6 7 8 9 10 6 N 0.000000 7 N 2.247638 0.000000 8 N 2.184396 1.354975 0.000000 9 N 8.197842 6.630651 6.149575 0.000000 10 N 15.698891 14.237274 13.664996 7.611656 0.000000 11 C 1.353761 1.319045 2.091559 7.830991 15.431876 12 C 1.321300 2.197957 1.339581 7.200868 14.602690 13 C 3.608950 2.433213 1.453655 4.892209 12.323623 14 C 4.483195 2.890376 2.442527 3.774906 11.368317 15 C 4.964641 3.795978 3.315079 3.604335 10.971934 16 C 5.587302 4.289937 4.231876 4.024684 11.128794 17 C 6.168446 5.236210 5.156194 4.838927 11.391403 18 C 6.432317 5.899558 5.522351 5.126657 11.274924 19 C 5.688675 5.400018 4.754862 5.073048 11.463741 20 C 4.802686 4.316157 3.553960 4.522374 11.463265 21 C 5.793024 4.353320 3.768817 2.409291 9.945571 22 C 7.090690 5.402232 5.044680 1.299104 8.870258 23 C 9.187262 7.247405 7.169114 2.303200 7.766198 24 C 9.310099 7.570355 7.251760 1.377652 6.860299 25 C 10.641164 8.983561 8.579166 2.458619 5.385854 26 C 11.817336 10.044944 9.752043 3.743088 4.826390 27 C 13.052267 11.344980 10.983830 4.878464 3.505832 28 C 13.232917 11.694436 11.182817 5.072183 2.591207 29 C 12.202575 10.805775 10.184526 4.219945 3.506286 30 C 10.875455 9.433814 8.845828 2.835794 4.827461 31 C 14.591940 13.099013 12.550731 6.472171 1.157524 32 H 2.150515 2.099986 3.132929 8.589263 16.196340 33 H 2.149182 3.226978 2.128956 7.345712 14.520872 34 H 5.902431 4.280940 4.497681 4.101891 11.203556 35 H 7.464433 6.981069 6.605658 5.585717 11.055445 36 H 6.046554 4.896477 4.044338 2.566721 9.704552 37 H 10.040466 8.017362 8.055468 3.346270 7.734416 38 H 11.857244 9.960697 9.809666 4.102905 5.626907 39 H 13.960173 12.182603 11.890669 5.843228 3.488304 40 H 12.521774 11.278973 10.552421 4.848545 3.489130 41 H 10.100685 8.806585 8.111332 2.457398 5.644125 42 H 3.934452 3.309118 2.068716 4.954262 12.123379 43 H 4.151330 2.778057 2.083240 5.079040 12.379938 11 12 13 14 15 11 C 0.000000 12 C 2.092871 0.000000 13 C 3.481928 2.538639 0.000000 14 C 4.070904 3.611970 1.516217 0.000000 15 C 4.720540 4.144210 2.695927 1.567980 0.000000 16 C 5.116319 5.057323 3.898184 2.589653 1.478400 17 C 5.834504 5.739497 4.984170 3.819873 2.449524 18 C 6.397315 5.871724 5.300972 4.368272 2.816588 19 C 5.874508 4.961629 4.502967 3.884548 2.437617 20 C 4.942496 3.921776 3.176046 2.672442 1.468762 21 C 5.500316 4.800117 2.594256 1.467374 1.580383 22 C 6.623031 6.176998 3.871080 2.617121 2.687375 23 C 8.502921 8.397727 6.064538 4.789399 4.902348 24 C 8.808783 8.382790 6.024595 4.833292 4.740817 25 C 10.211191 9.655202 7.301352 6.185116 5.972733 26 C 11.292243 10.882425 8.499364 7.339257 7.181428 27 C 12.584906 12.072719 9.697271 8.585148 8.355003 28 C 12.902948 12.175652 9.859247 8.844172 8.507657 29 C 11.977616 11.100273 8.855088 7.920848 7.522687 30 C 10.613687 9.797224 7.528441 6.552869 6.197542 31 C 14.299412 13.510965 11.215698 10.236607 9.863052 32 H 1.080589 3.137190 4.464569 4.892132 5.500440 33 H 3.150957 1.079889 2.879951 4.054607 4.431458 34 H 5.195501 5.483814 4.174841 2.766729 2.218504 35 H 7.453224 6.918819 6.345336 5.377938 3.813677 36 H 5.973251 4.902667 2.750847 2.174932 2.208855 37 H 9.268187 9.315229 7.001970 5.728552 5.882066 38 H 11.217606 11.003675 8.618582 7.404151 7.350085 39 H 13.432606 13.013956 10.621305 9.482140 9.287239 40 H 12.407947 11.373731 9.223734 8.393310 7.924301 41 H 9.942494 8.981383 6.797531 5.919196 5.502557 42 H 4.148708 2.668294 1.085134 2.174778 2.907745 43 H 3.892966 3.180771 1.092710 2.117059 3.557945 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446139 0.000000 19 C 2.772564 2.378436 1.349006 0.000000 20 C 2.436825 2.723940 2.345389 1.333447 0.000000 21 C 2.638998 3.742982 4.083541 3.662176 2.647697 22 C 3.118518 4.179419 4.711506 4.633911 3.879990 23 C 4.785084 5.670549 6.419809 6.697423 6.157705 24 C 4.861996 5.630166 6.080541 6.236699 5.774404 25 C 6.107242 6.701639 6.966469 7.141285 6.828255 26 C 7.154943 7.721394 8.096183 8.395731 8.118173 27 C 8.359929 8.825111 9.067375 9.361492 9.174500 28 C 8.658056 9.038353 9.058724 9.245194 9.130479 29 C 7.822505 8.191462 8.070418 8.128057 8.011340 30 C 6.521101 6.991118 6.966581 7.000669 6.782344 31 C 10.017531 10.326135 10.263180 10.451471 10.406050 32 H 5.663778 6.312978 7.001055 6.629998 5.798643 33 H 5.513512 6.102949 5.986123 4.898990 3.914062 34 H 1.081342 2.108006 3.394891 3.853739 3.427199 35 H 3.307618 2.181857 1.088657 2.160201 3.324111 36 H 3.477845 4.397153 4.403659 3.725809 2.718622 37 H 5.620911 6.456212 7.292614 7.671403 7.171147 38 H 7.190026 7.817070 8.373364 8.753896 8.426216 39 H 9.207021 9.664395 9.977371 10.338813 10.161246 40 H 8.326588 8.617465 8.319778 8.282347 8.232026 41 H 5.995551 6.454980 6.287543 6.172063 5.937231 42 H 4.304651 5.236404 5.258223 4.251643 2.951457 43 H 4.680555 5.870357 6.284355 5.535393 4.205937 21 22 23 24 25 21 C 0.000000 22 C 1.477290 0.000000 23 C 3.890046 2.424747 0.000000 24 C 3.615455 2.219636 1.365237 0.000000 25 C 4.864287 3.588323 2.539041 1.474583 0.000000 26 C 6.102825 4.727184 3.023620 2.507567 1.399437 27 C 7.283178 5.975517 4.405992 3.776835 2.419853 28 C 7.447338 6.306965 5.211368 4.269110 2.794648 29 C 6.478528 5.512635 4.953625 3.762258 2.420057 30 C 5.120033 4.128588 3.772887 2.484440 1.398629 31 C 8.822949 7.722899 6.621436 5.702781 4.228331 32 H 6.331542 7.342522 9.050903 9.478850 10.911715 33 H 5.010673 6.458469 8.786988 8.609250 9.786024 34 H 2.952397 3.073181 4.322040 4.697070 6.031795 35 H 4.930149 5.374154 6.847870 6.425609 7.132323 36 H 1.084756 2.125569 4.475310 3.907861 4.939761 37 H 4.931713 3.482994 1.079534 2.208831 2.944550 38 H 6.306998 4.852670 2.724084 2.737087 2.160562 39 H 8.228582 6.869499 5.064275 4.650162 3.401999 40 H 6.932066 6.144218 5.894670 4.629253 3.402384 41 H 4.457887 3.726137 4.039137 2.673903 2.143536 42 H 2.759946 4.148504 6.475232 6.207032 7.351423 43 H 3.058070 4.073724 6.035762 6.087735 7.361550 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783513 2.421101 1.397462 0.000000 30 C 2.409043 2.783322 2.406126 1.384276 0.000000 31 C 3.716907 2.452471 1.433683 2.452539 3.717615 32 H 11.926167 13.247711 13.643753 12.776380 11.401956 33 H 11.074106 12.194453 12.175050 11.023347 9.775602 34 H 6.937146 8.214129 8.682740 7.986862 6.666715 35 H 8.197428 9.055842 8.980064 8.023911 7.046056 36 H 6.270663 7.329714 7.304785 6.205593 4.916440 37 H 2.911662 4.247236 5.289116 5.314833 4.316033 38 H 1.083652 2.128536 3.381992 3.867090 3.397531 39 H 2.144390 1.083716 2.155260 3.402932 3.867033 40 H 3.867359 3.403057 2.154161 1.083851 2.145714 41 H 3.387018 3.865789 3.390332 2.143750 1.082517 42 H 8.631903 9.740246 9.747599 8.640789 7.374768 43 H 8.487641 9.693497 9.917308 8.980456 7.666581 31 32 33 34 35 31 C 0.000000 32 H 15.054430 0.000000 33 H 13.461844 4.166399 0.000000 34 H 10.073034 5.610127 6.085617 0.000000 35 H 10.098866 8.023133 6.978753 4.187794 0.000000 36 H 8.618856 6.900907 4.882250 3.961438 5.184849 37 H 6.628392 9.737031 9.759617 5.032260 7.665518 38 H 4.579112 11.772886 11.295691 6.812609 8.525315 39 H 2.673608 14.052541 13.176717 8.981618 9.940786 40 H 2.673769 13.255249 11.196388 8.610155 8.217793 41 H 4.593545 10.782983 8.885372 6.287770 6.416894 42 H 11.050133 5.198664 2.576493 4.789627 6.248936 43 H 11.272747 4.796769 3.545950 4.768901 7.313934 36 37 38 39 40 36 H 0.000000 37 H 5.545754 0.000000 38 H 6.634026 2.243051 0.000000 39 H 8.333289 4.693594 2.450811 0.000000 40 H 6.514199 6.336644 4.950916 4.297955 0.000000 41 H 4.097732 4.789952 4.289931 4.949505 2.475365 42 H 2.495260 7.476726 8.882250 10.717168 8.887296 43 H 3.194450 6.906373 8.551396 10.578057 9.394668 41 42 43 41 H 0.000000 42 H 6.536294 0.000000 43 H 7.010259 1.774696 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): 0.3202107 0.0637647 0.0616383 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 2859.4089640295 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000022 0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000001 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1919. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2831 1701. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1919. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3308 1211. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000001140 -0.000000903 -0.000000727 2 9 0.000001159 0.000002098 -0.000000131 3 9 0.000001398 -0.000000305 0.000000657 4 8 0.000001141 -0.000000699 -0.000002150 5 1 -0.000001123 -0.000000347 0.000000158 6 7 0.000001303 0.000000689 -0.000000070 7 7 -0.000000427 0.000000392 0.000001305 8 7 0.000000115 -0.000001165 0.000000727 9 7 -0.000000248 0.000000047 0.000000441 10 7 -0.000000778 -0.000000122 0.000000734 11 6 0.000001017 0.000000617 0.000000921 12 6 0.000000525 -0.000001319 -0.000000468 13 6 0.000000087 -0.000000476 -0.000000584 14 6 -0.000000133 -0.000000418 0.000001083 15 6 0.000000758 0.000001223 0.000001252 16 6 0.000000190 0.000001549 -0.000000425 17 6 0.000000373 -0.000000269 -0.000000615 18 6 0.000001761 0.000002647 -0.000000215 19 6 0.000001992 0.000000696 0.000000320 20 6 0.000000486 -0.000000137 0.000000565 21 6 0.000000153 0.000000587 -0.000001306 22 6 -0.000000835 -0.000000881 0.000000705 23 6 -0.000000532 0.000000452 -0.000001285 24 6 -0.000000937 0.000000215 -0.000000180 25 6 -0.000000428 0.000000139 -0.000000394 26 6 -0.000000941 0.000000002 -0.000001184 27 6 -0.000001352 0.000000248 0.000000604 28 6 -0.000000700 -0.000000289 0.000000219 29 6 -0.000000441 -0.000000124 0.000000694 30 6 -0.000000348 -0.000001492 -0.000000384 31 6 -0.000000622 -0.000001334 -0.000001269 32 1 -0.000000018 0.000000209 0.000000087 33 1 0.000001213 -0.000000732 0.000001176 34 1 -0.000000261 0.000001023 -0.000000496 35 1 0.000001479 0.000001207 0.000000347 36 1 0.000000035 -0.000000284 0.000000858 37 1 -0.000001466 0.000000360 -0.000000890 38 1 -0.000001483 0.000000153 -0.000000764 39 1 -0.000001429 0.000000168 -0.000000663 40 1 0.000000001 -0.000000937 0.000000423 41 1 0.000000169 -0.000000620 -0.000000061 42 1 0.000000412 -0.000000616 0.000000670 43 1 -0.000000125 -0.000001250 0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002647 RMS 0.000000864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001484 RMS 0.000000397 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 25 27 28 29 30 31 32 33 34 35 36 37 38 39 DE= 5.46D-11 DEPred=-1.25D-10 R=-4.36D-01 Trust test=-4.36D-01 RLast= 2.91D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 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 1 0 1 0 Eigenvalues --- 0.00102 0.00144 0.00251 0.00327 0.00734 Eigenvalues --- 0.01163 0.01473 0.01555 0.01607 0.01825 Eigenvalues --- 0.01844 0.01902 0.01977 0.02031 0.02112 Eigenvalues --- 0.02115 0.02135 0.02171 0.02188 0.02216 Eigenvalues --- 0.02221 0.02234 0.02243 0.02300 0.02401 Eigenvalues --- 0.02471 0.02539 0.02574 0.02594 0.02762 Eigenvalues --- 0.03133 0.03573 0.04108 0.05226 0.05524 Eigenvalues --- 0.05605 0.05825 0.06224 0.06547 0.07335 Eigenvalues --- 0.07507 0.08470 0.09094 0.09990 0.12474 Eigenvalues --- 0.12909 0.14200 0.15769 0.15880 0.15928 Eigenvalues --- 0.15993 0.16000 0.16003 0.16014 0.16084 Eigenvalues --- 0.16576 0.17703 0.19686 0.19864 0.21172 Eigenvalues --- 0.21995 0.22324 0.22830 0.22916 0.23956 Eigenvalues --- 0.24083 0.24210 0.24359 0.24509 0.24989 Eigenvalues --- 0.25075 0.25792 0.25974 0.26389 0.26975 Eigenvalues --- 0.29086 0.29834 0.30703 0.31802 0.32221 Eigenvalues --- 0.33197 0.34050 0.34378 0.34761 0.35014 Eigenvalues --- 0.35213 0.35317 0.35353 0.35412 0.35442 Eigenvalues --- 0.35477 0.35566 0.35624 0.35826 0.35862 Eigenvalues --- 0.36002 0.36149 0.36925 0.40415 0.42110 Eigenvalues --- 0.42275 0.42797 0.44139 0.46020 0.46214 Eigenvalues --- 0.46939 0.47984 0.48239 0.49100 0.49699 Eigenvalues --- 0.50827 0.51179 0.51970 0.52714 0.53766 Eigenvalues --- 0.54086 0.56315 0.56534 0.58811 0.61023 Eigenvalues --- 0.64992 0.67677 1.31899 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-1.09967344D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.01838227D-03 Quartic linear search produced a step of -0.59408. Iteration 1 RMS(Cart)= 0.00005082 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 -0.00000 0.00000 3.29531 R2 3.24083 -0.00000 -0.00000 0.00000 -0.00000 3.24083 R3 2.54102 -0.00000 -0.00000 0.00000 -0.00000 2.54102 R4 2.55794 0.00000 0.00000 -0.00000 -0.00000 2.55794 R5 1.85483 -0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60610 0.00000 0.00000 0.00000 0.00000 2.60610 R7 2.55824 0.00000 0.00000 -0.00000 0.00000 2.55824 R8 2.49690 -0.00000 -0.00000 -0.00000 -0.00000 2.49690 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 0.00000 -0.00000 0.00000 0.00000 2.49263 R11 2.53144 0.00000 -0.00000 0.00000 -0.00000 2.53144 R12 2.74701 -0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 0.00000 -0.00000 0.00000 0.00000 2.45495 R14 2.60338 -0.00000 -0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 -0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 0.00000 0.00000 -0.00000 -0.00000 2.05061 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96305 -0.00000 -0.00000 0.00001 0.00001 2.96306 R22 2.77293 0.00000 0.00000 -0.00000 -0.00000 2.77293 R23 2.79377 -0.00000 0.00000 -0.00000 -0.00000 2.79377 R24 2.77556 -0.00000 0.00000 -0.00000 -0.00000 2.77556 R25 2.98649 -0.00000 -0.00001 -0.00001 -0.00001 2.98648 R26 2.54024 -0.00000 -0.00000 0.00000 -0.00000 2.54024 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73281 0.00000 0.00000 -0.00000 0.00000 2.73281 R29 2.54925 -0.00000 -0.00000 0.00000 0.00000 2.54925 R30 2.05726 -0.00000 -0.00000 0.00000 -0.00000 2.05726 R31 2.51985 -0.00000 -0.00000 0.00000 0.00000 2.51985 R32 2.79167 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 -0.00000 0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 0.00000 -0.00000 2.64455 R38 2.64303 -0.00000 -0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 -0.00000 0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 0.00000 -0.00000 2.04781 R41 2.64280 -0.00000 -0.00000 0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 -0.00000 0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 -0.00000 -0.00000 -0.00000 2.64082 R44 2.70927 -0.00000 -0.00000 0.00000 -0.00000 2.70927 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 -0.00000 0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 -0.00000 0.00000 2.04566 A1 1.55365 -0.00000 -0.00000 0.00000 -0.00000 1.55364 A2 1.86980 0.00000 0.00000 -0.00000 0.00000 1.86980 A3 1.79679 -0.00000 -0.00000 0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 -0.00000 -0.00000 -0.00000 1.79616 A5 1.90786 0.00000 -0.00000 0.00000 -0.00000 1.90786 A6 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28028 0.00000 -0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 -0.00000 -0.00000 -0.00000 -0.00000 1.95486 A9 1.99788 0.00000 0.00000 0.00000 0.00000 1.99789 A10 2.15941 -0.00000 -0.00000 0.00000 0.00000 2.15941 A11 2.12589 -0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 0.00000 0.00000 -0.00000 0.00000 1.92604 A13 2.21201 0.00000 0.00000 -0.00000 0.00000 2.21201 A14 2.14514 -0.00000 -0.00000 0.00000 -0.00000 2.14513 A15 1.93105 -0.00000 -0.00000 -0.00000 -0.00000 1.93105 A16 1.88965 0.00000 0.00000 0.00000 0.00000 1.88965 A17 1.90190 0.00000 0.00000 0.00000 0.00000 1.90190 A18 1.96151 0.00000 -0.00000 0.00000 0.00000 1.96151 A19 1.87389 0.00000 -0.00000 -0.00000 -0.00000 1.87389 A20 1.90506 -0.00000 0.00000 0.00000 0.00000 1.90506 A21 1.97114 -0.00000 -0.00000 -0.00000 -0.00001 1.97114 A22 2.00504 0.00000 0.00001 -0.00000 0.00000 2.00504 A23 2.00654 0.00000 0.00001 -0.00000 0.00000 2.00654 A24 2.12704 -0.00000 -0.00000 0.00000 -0.00000 2.12704 A25 2.10826 0.00000 -0.00000 0.00001 0.00001 2.10827 A26 2.03172 0.00000 -0.00000 -0.00000 -0.00000 2.03172 A27 2.15130 -0.00000 -0.00000 -0.00001 -0.00001 2.15129 A28 1.94692 0.00000 -0.00000 0.00000 0.00000 1.94692 A29 2.08076 0.00000 -0.00000 0.00001 0.00001 2.08077 A30 2.10293 -0.00000 0.00001 -0.00000 0.00000 2.10293 A31 2.10027 -0.00000 0.00000 -0.00000 0.00000 2.10027 A32 2.08293 0.00000 -0.00000 0.00000 0.00000 2.08293 A33 2.09990 -0.00000 -0.00000 -0.00000 -0.00000 2.09989 A34 2.10750 -0.00000 0.00000 -0.00000 -0.00000 2.10750 A35 2.07241 0.00000 0.00000 -0.00000 -0.00000 2.07241 A36 2.08696 -0.00000 -0.00000 0.00000 0.00000 2.08696 A37 2.03471 -0.00000 -0.00000 0.00000 0.00000 2.03471 A38 2.06157 -0.00000 -0.00000 -0.00000 -0.00000 2.06156 A39 2.17204 0.00000 0.00000 -0.00000 -0.00000 2.17204 A40 2.12815 -0.00000 0.00000 -0.00001 -0.00001 2.12815 A41 2.05349 -0.00000 0.00000 -0.00000 -0.00000 2.05348 A42 2.11355 -0.00000 -0.00000 -0.00000 -0.00000 2.11354 A43 2.10864 0.00000 0.00000 0.00001 0.00001 2.10865 A44 2.18929 0.00000 -0.00000 -0.00000 -0.00000 2.18929 A45 2.02629 0.00000 0.00001 -0.00000 0.00000 2.02630 A46 2.14646 0.00000 -0.00000 0.00001 0.00001 2.14647 A47 1.92983 -0.00000 0.00000 -0.00000 -0.00000 1.92983 A48 1.94079 -0.00000 -0.00000 -0.00000 -0.00001 1.94078 A49 1.98896 0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19489 0.00000 0.00000 0.00000 0.00000 2.19489 A51 2.09906 -0.00000 -0.00000 -0.00000 -0.00000 2.09905 A52 1.93382 0.00000 0.00000 -0.00000 0.00000 1.93382 A53 2.10020 -0.00000 -0.00000 -0.00000 -0.00000 2.10020 A54 2.24915 -0.00000 -0.00000 0.00000 -0.00000 2.24914 A55 1.99344 -0.00000 -0.00000 0.00000 -0.00000 1.99344 A56 2.07771 -0.00000 -0.00000 -0.00000 -0.00000 2.07771 A57 2.21203 0.00000 0.00000 0.00000 0.00000 2.21203 A58 2.12019 0.00000 0.00000 0.00000 0.00000 2.12019 A59 2.08866 -0.00000 -0.00000 -0.00000 -0.00000 2.08866 A60 2.07434 -0.00000 -0.00000 -0.00000 -0.00000 2.07433 A61 2.10873 0.00000 0.00000 0.00000 0.00000 2.10874 A62 2.10157 -0.00000 -0.00000 -0.00000 -0.00000 2.10157 A63 2.07288 -0.00000 -0.00000 0.00000 0.00000 2.07288 A64 2.09030 -0.00000 0.00000 0.00000 0.00000 2.09030 A65 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A66 2.09412 -0.00000 -0.00000 -0.00000 -0.00000 2.09412 A67 2.09399 -0.00000 -0.00000 -0.00000 -0.00000 2.09399 A68 2.09391 -0.00000 -0.00000 0.00000 -0.00000 2.09391 A69 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A70 2.09018 0.00000 -0.00000 0.00000 0.00000 2.09018 A71 2.09369 -0.00000 -0.00000 -0.00000 -0.00000 2.09368 A72 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A73 2.10883 0.00000 0.00000 -0.00000 0.00000 2.10883 A74 2.07645 -0.00000 -0.00000 -0.00000 -0.00000 2.07645 A75 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 A76 3.14155 0.00000 0.00000 -0.00000 0.00000 3.14155 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00921 -0.00000 -0.00000 0.00000 -0.00000 0.00921 D2 3.12519 -0.00000 -0.00001 0.00000 -0.00000 3.12518 D3 -0.00784 0.00000 0.00000 -0.00000 0.00000 -0.00784 D4 3.14004 0.00000 -0.00000 0.00000 -0.00000 3.14004 D5 -0.81320 0.00000 -0.00003 -0.00003 -0.00006 -0.81326 D6 1.73360 -0.00000 -0.00003 -0.00003 -0.00006 1.73353 D7 2.95460 -0.00000 -0.00003 -0.00004 -0.00007 2.95452 D8 -0.00820 0.00000 0.00000 -0.00000 0.00000 -0.00820 D9 3.13399 -0.00000 -0.00000 -0.00000 -0.00000 3.13399 D10 0.00769 0.00000 -0.00000 0.00000 -0.00000 0.00769 D11 -3.13187 -0.00000 0.00000 -0.00000 -0.00000 -3.13187 D12 -0.00009 0.00000 -0.00000 0.00000 0.00000 -0.00009 D13 3.12649 0.00000 0.00001 -0.00000 0.00001 3.12650 D14 0.00525 -0.00000 -0.00000 -0.00000 -0.00000 0.00525 D15 -3.13693 0.00000 0.00000 -0.00000 0.00000 -3.13693 D16 -0.00506 -0.00000 0.00000 -0.00000 0.00000 -0.00506 D17 3.13459 -0.00000 -0.00000 0.00000 -0.00000 3.13459 D18 -3.12953 0.00000 -0.00001 0.00001 -0.00001 -3.12954 D19 0.01012 0.00000 -0.00002 0.00001 -0.00001 0.01011 D20 -0.87104 0.00000 0.00004 0.00002 0.00005 -0.87099 D21 -3.02771 0.00000 0.00004 0.00002 0.00005 -3.02766 D22 1.18538 -0.00000 0.00003 0.00001 0.00005 1.18542 D23 2.25189 0.00000 0.00005 0.00001 0.00006 2.25195 D24 0.09522 0.00000 0.00006 0.00001 0.00006 0.09528 D25 -1.97488 -0.00000 0.00005 0.00001 0.00006 -1.97482 D26 -0.00786 -0.00000 -0.00000 0.00000 -0.00000 -0.00786 D27 -3.12539 0.00000 0.00000 -0.00000 0.00000 -3.12539 D28 0.00161 0.00000 0.00000 -0.00000 0.00000 0.00162 D29 -3.14060 0.00000 0.00000 -0.00000 -0.00000 -3.14060 D30 1.14998 -0.00000 0.00000 0.00001 0.00002 1.14999 D31 -1.34990 -0.00000 0.00000 0.00002 0.00002 -1.34988 D32 -2.65846 0.00000 0.00001 0.00002 0.00003 -2.65844 D33 -3.01856 -0.00000 0.00000 0.00001 0.00002 -3.01854 D34 0.76475 -0.00000 0.00000 0.00002 0.00002 0.76477 D35 -0.54381 0.00000 0.00001 0.00002 0.00003 -0.54379 D36 -0.92351 -0.00000 0.00000 0.00001 0.00002 -0.92349 D37 2.85980 -0.00000 0.00000 0.00002 0.00002 2.85982 D38 1.55124 0.00000 0.00001 0.00002 0.00003 1.55127 D39 -0.03816 0.00000 0.00000 -0.00002 -0.00001 -0.03817 D40 -2.56371 0.00000 0.00001 -0.00000 0.00001 -2.56370 D41 2.45036 -0.00000 0.00000 -0.00002 -0.00002 2.45034 D42 -0.07519 -0.00000 0.00001 -0.00001 0.00000 -0.07519 D43 0.10050 0.00000 -0.00000 0.00002 0.00001 0.10052 D44 2.67380 -0.00000 -0.00000 0.00001 0.00000 2.67380 D45 -2.36170 0.00000 -0.00001 0.00002 0.00001 -2.36170 D46 0.21159 -0.00000 -0.00001 0.00000 -0.00000 0.21159 D47 -2.85279 0.00000 0.00001 0.00004 0.00005 -2.85274 D48 0.30325 0.00000 0.00001 0.00004 0.00004 0.30329 D49 -0.25742 0.00000 -0.00000 0.00002 0.00002 -0.25741 D50 2.89861 -0.00000 -0.00000 0.00002 0.00002 2.89863 D51 2.32165 -0.00000 0.00001 0.00004 0.00004 2.32169 D52 -0.80551 -0.00000 0.00001 0.00004 0.00004 -0.80546 D53 0.03074 -0.00000 -0.00000 -0.00004 -0.00005 0.03069 D54 3.04233 -0.00000 -0.00001 -0.00004 -0.00004 3.04229 D55 -2.52080 0.00000 0.00000 -0.00003 -0.00002 -2.52082 D56 0.49079 0.00000 0.00000 -0.00002 -0.00002 0.49077 D57 1.19141 -0.00000 -0.00000 -0.00005 -0.00005 1.19136 D58 -2.08018 -0.00000 -0.00000 -0.00004 -0.00005 -2.08023 D59 -0.21487 0.00000 0.00000 -0.00001 -0.00001 -0.21488 D60 -2.56671 0.00000 0.00001 -0.00001 -0.00000 -2.56671 D61 2.31334 0.00000 0.00001 0.00001 0.00002 2.31336 D62 -0.03849 0.00000 0.00001 0.00001 0.00002 -0.03847 D63 3.13313 0.00000 0.00000 -0.00000 0.00000 3.13313 D64 -0.20400 0.00000 -0.00000 -0.00001 -0.00001 -0.20401 D65 -0.02304 0.00000 0.00000 -0.00000 0.00000 -0.02304 D66 2.92301 0.00000 -0.00000 -0.00000 -0.00001 2.92300 D67 -2.84900 -0.00000 -0.00000 -0.00001 -0.00001 -2.84901 D68 0.46869 0.00000 0.00001 -0.00001 -0.00001 0.46868 D69 0.48420 -0.00000 0.00000 -0.00001 -0.00000 0.48420 D70 -2.48130 0.00000 0.00001 -0.00001 0.00000 -2.48129 D71 -0.25702 -0.00000 -0.00000 0.00001 0.00000 -0.25702 D72 2.69609 -0.00000 -0.00001 0.00001 -0.00000 2.69608 D73 2.76700 -0.00000 -0.00000 0.00001 0.00001 2.76701 D74 -0.24009 -0.00000 0.00000 0.00001 0.00001 -0.24008 D75 -0.09115 -0.00000 0.00004 -0.00006 -0.00002 -0.09117 D76 3.02335 -0.00000 0.00003 -0.00006 -0.00003 3.02332 D77 1.24783 0.00000 0.00004 -0.00005 -0.00001 1.24782 D78 -1.92086 0.00000 0.00003 -0.00004 -0.00001 -1.92088 D79 -2.68776 0.00000 0.00003 -0.00005 -0.00001 -2.68777 D80 0.42674 -0.00000 0.00003 -0.00005 -0.00002 0.42672 D81 0.00534 -0.00000 -0.00000 0.00000 -0.00000 0.00534 D82 -3.13557 -0.00000 -0.00000 0.00000 0.00000 -3.13557 D83 3.13997 -0.00000 0.00000 -0.00000 0.00000 3.13997 D84 -0.00094 0.00000 0.00000 -0.00000 0.00000 -0.00094 D85 3.14117 0.00000 0.00003 -0.00000 0.00003 3.14121 D86 -0.00043 0.00000 0.00003 -0.00000 0.00003 -0.00040 D87 -0.00113 0.00000 0.00003 -0.00000 0.00003 -0.00110 D88 3.14045 0.00000 0.00004 -0.00000 0.00003 3.14048 D89 -3.14151 -0.00000 0.00000 -0.00000 0.00000 -3.14151 D90 0.00024 0.00000 0.00001 -0.00000 0.00000 0.00025 D91 0.00010 -0.00000 0.00000 -0.00000 0.00000 0.00010 D92 -3.14134 0.00000 0.00000 -0.00000 0.00000 -3.14133 D93 -3.14143 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D94 0.00010 0.00000 -0.00000 0.00000 -0.00000 0.00009 D95 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00014 D96 -3.14151 0.00000 -0.00000 0.00000 -0.00000 -3.14151 D97 -0.00023 0.00000 -0.00000 0.00000 0.00000 -0.00023 D98 3.14149 0.00000 -0.00000 0.00000 0.00000 3.14149 D99 3.14121 0.00000 -0.00000 0.00000 -0.00000 3.14121 D100 -0.00026 -0.00000 -0.00000 0.00000 -0.00000 -0.00026 D101 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14158 0.00000 -0.00000 0.00000 -0.00000 3.14158 D104 0.00020 -0.00000 -0.00000 0.00000 -0.00000 0.00019 D105 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D108 -0.00022 0.00000 0.00000 -0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000311 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-1.347815D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732952 5.276231 7.319059 2 9 0 -1.124202 7.878366 3.771711 3 9 0 3.834139 9.718478 3.960935 4 8 0 3.139144 5.677429 4.877624 5 1 0 3.376317 5.429713 3.957951 6 7 0 5.318644 7.406533 0.969569 7 7 0 4.495085 6.001993 2.519053 8 7 0 4.997059 7.113111 3.110148 9 7 0 2.016951 7.547549 8.471809 10 7 0 -0.448063 9.374159 15.437761 11 6 0 4.708267 6.228183 1.237152 12 6 0 5.478286 7.936432 2.169383 13 6 0 4.934056 7.260102 4.554979 14 6 0 3.530421 6.987312 5.059267 15 6 0 2.380793 8.044513 4.920483 16 6 0 1.044586 7.520252 4.566417 17 6 0 0.090859 8.347798 4.105384 18 6 0 0.283447 9.778331 4.193713 19 6 0 1.558912 10.217516 4.182529 20 6 0 2.589578 9.395870 4.384289 21 6 0 3.039556 7.615166 6.291354 22 6 0 2.290457 6.927922 7.363239 23 6 0 1.089978 5.482146 8.895546 24 6 0 1.333182 6.743678 9.357346 25 6 0 0.942603 7.293544 10.668639 26 6 0 0.246622 6.522442 11.606422 27 6 0 -0.113176 7.052124 12.832603 28 6 0 0.221137 8.374168 13.142868 29 6 0 0.916135 9.154756 12.215205 30 6 0 1.270805 8.614318 10.991131 31 6 0 -0.149223 8.927511 14.412549 32 1 0 4.413412 5.519037 0.476991 33 1 0 5.925126 8.892317 2.399118 34 1 0 0.837683 6.466669 4.694693 35 1 0 -0.579363 10.398555 4.430471 36 1 0 3.646596 8.420340 6.691221 37 1 0 0.580394 4.667300 9.387221 38 1 0 -0.020303 5.496204 11.383065 39 1 0 -0.652129 6.446675 13.551909 40 1 0 1.175068 10.179318 12.455952 41 1 0 1.809090 9.212589 10.267139 42 1 0 5.278722 8.256720 4.810857 43 1 0 5.595401 6.522625 5.016245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245771 0.000000 3 F 5.951936 5.292161 0.000000 4 O 2.845864 4.923747 4.201597 0.000000 5 H 3.744496 5.126915 4.313134 0.981535 0.000000 6 N 7.596802 7.041654 4.061665 4.797178 4.075645 7 N 5.585353 6.055271 4.040809 2.739849 1.910386 8 N 5.634133 6.204282 2.977275 2.938878 2.485841 9 N 2.562884 5.662791 5.325700 4.204145 5.167980 10 N 9.352174 11.780972 12.254523 11.749484 12.726766 11 C 6.837274 6.569992 4.512788 4.002314 3.132794 12 C 6.900968 6.794385 3.014725 4.231932 3.728390 13 C 4.671504 6.139890 2.757956 2.414677 2.476553 14 C 3.356390 4.910936 2.959366 1.379089 1.913834 15 C 3.719711 3.692191 2.415596 2.485965 2.958838 16 C 3.617529 2.337401 3.602834 2.807138 3.190228 17 C 4.739060 1.344647 3.988957 4.125441 4.396725 18 C 5.669017 2.401964 3.558818 5.043822 5.341527 19 C 5.855288 3.583224 2.339829 4.857229 5.126056 20 C 5.130118 4.058354 1.353601 3.791070 4.065849 21 C 2.869496 4.873885 3.238231 2.400703 3.214713 22 C 1.743802 5.046020 4.663243 2.909001 3.875527 23 C 1.714972 6.074385 7.058847 4.514523 5.441502 24 C 2.543193 6.206897 6.650223 4.946342 5.920673 25 C 3.989221 7.223664 7.696400 6.400975 7.377680 26 C 4.705709 8.068481 9.029861 7.372751 8.335955 27 C 6.079568 9.154486 10.069619 8.703394 9.673067 28 C 6.767536 9.480208 9.958355 9.170683 10.148284 29 C 6.299396 8.779792 8.772998 8.418650 9.386729 30 C 4.984025 7.641839 7.563960 7.034982 8.002531 31 C 8.197074 10.736793 11.212895 10.596754 11.574223 32 H 7.352396 6.861981 5.487143 4.584149 3.633267 33 H 7.406498 7.252939 2.737525 4.923433 4.573403 34 H 3.017606 2.587234 4.482345 2.439894 2.839494 35 H 6.318935 2.661234 4.490208 6.026299 6.368679 36 H 3.733850 5.619412 3.028993 3.327192 4.060501 37 H 2.444684 6.689585 8.096038 5.282426 6.154301 38 H 4.431527 8.051459 9.368689 7.234343 8.165400 39 H 6.775468 9.895700 11.082332 9.497827 10.454981 40 H 7.123142 9.273460 8.913380 9.030817 9.980995 41 H 4.918525 7.250858 6.642661 6.581282 7.521450 42 H 5.267530 6.497723 2.223944 3.351864 3.512629 43 H 4.666366 6.967063 3.798579 2.601302 2.690497 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354973 0.000000 9 N 8.197845 6.630625 6.149568 0.000000 10 N 15.698887 14.237248 13.664982 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830975 15.431857 12 C 1.321300 2.197955 1.339580 7.200877 14.602689 13 C 3.608949 2.433213 1.453655 4.892206 12.323611 14 C 4.483204 2.890349 2.442523 3.774903 11.368311 15 C 4.964646 3.795917 3.315068 3.604340 10.971942 16 C 5.587291 4.289843 4.231847 4.024714 11.128840 17 C 6.168392 5.236072 5.156137 4.838997 11.391515 18 C 6.432242 5.899416 5.522287 5.126746 11.275065 19 C 5.688614 5.399897 4.754807 5.073109 11.463832 20 C 4.802664 4.316070 3.553926 4.522389 11.463288 21 C 5.793027 4.353291 3.768812 2.409290 9.945568 22 C 7.090698 5.402209 5.044678 1.299104 8.870258 23 C 9.187274 7.247390 7.169112 2.303199 7.766203 24 C 9.310106 7.570335 7.251755 1.377651 6.860300 25 C 10.641168 8.983539 8.579158 2.458618 5.385855 26 C 11.817346 10.044928 9.752036 3.743088 4.826390 27 C 13.052274 11.344961 10.983822 4.878464 3.505831 28 C 13.232917 11.694412 11.182806 5.072183 2.591206 29 C 12.202569 10.805746 10.184514 4.219944 3.506286 30 C 10.875451 9.433786 8.845817 2.835791 4.827462 31 C 14.591938 13.098988 12.550718 6.472171 1.157523 32 H 2.150516 2.099985 3.132927 8.589238 16.196313 33 H 2.149183 3.226976 2.128954 7.345733 14.520879 34 H 5.902449 4.280878 4.497675 4.101900 11.203578 35 H 7.464351 6.980924 6.605595 5.585830 11.055635 36 H 6.046557 4.896460 4.044340 2.566710 9.704533 37 H 10.040482 8.017352 8.055468 3.346268 7.734422 38 H 11.857260 9.960686 9.809662 4.102905 5.626906 39 H 13.960184 12.182589 11.890662 5.843230 3.488301 40 H 12.521763 11.278941 10.552407 4.848543 3.489129 41 H 10.100674 8.806550 8.111318 2.457392 5.644128 42 H 3.934452 3.309115 2.068716 4.954254 12.123358 43 H 4.151322 2.778078 2.083240 5.079045 12.379932 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538637 0.000000 14 C 4.070893 3.611985 1.516217 0.000000 15 C 4.720501 4.144236 2.695932 1.567986 0.000000 16 C 5.116250 5.057338 3.898177 2.589653 1.478399 17 C 5.834380 5.739485 4.984153 3.819869 2.449524 18 C 6.397175 5.871699 5.300958 4.368274 2.816590 19 C 5.874390 4.961611 4.502956 3.884550 2.437622 20 C 4.942425 3.921785 3.176038 2.672439 1.468762 21 C 5.500298 4.800131 2.594262 1.467374 1.580378 22 C 6.623020 6.177012 3.871083 2.617121 2.687377 23 C 8.502917 8.397740 6.064535 4.789397 4.902352 24 C 8.808773 8.382801 6.024592 4.833290 4.740823 25 C 10.211179 9.655209 7.301346 6.185113 5.972741 26 C 11.292238 10.882434 8.499354 7.339255 7.181445 27 C 12.584899 12.072725 9.697260 8.585147 8.355020 28 C 12.902932 12.175655 9.859238 8.844169 8.507666 29 C 11.977594 11.100273 8.855081 7.920843 7.522687 30 C 10.613665 9.797226 7.528436 6.552863 6.197540 31 C 14.299394 13.510966 11.215688 10.236602 9.863061 32 H 1.080589 3.137188 4.464568 4.892113 5.500382 33 H 3.150956 1.079889 2.879945 4.054633 4.431518 34 H 5.195468 5.483847 4.174844 2.766734 2.218505 35 H 7.453075 6.918792 6.345328 5.377945 3.813679 36 H 5.973238 4.902680 2.750861 2.174934 2.208849 37 H 9.268189 9.315242 7.001968 5.728551 5.882070 38 H 11.217608 11.003687 8.618571 7.404151 7.350109 39 H 13.432604 13.013964 10.621294 9.482140 9.287261 40 H 12.407919 11.373729 9.223729 8.393303 7.924295 41 H 9.942464 8.981382 6.797528 5.919186 5.502542 42 H 4.148705 2.668294 1.085134 2.174778 2.907755 43 H 3.892974 3.180753 1.092710 2.117057 3.557952 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411880 1.446139 0.000000 19 C 2.772568 2.378440 1.349007 0.000000 20 C 2.436825 2.723939 2.345387 1.333447 0.000000 21 C 2.639000 3.742997 4.083567 3.662195 2.647694 22 C 3.118536 4.179462 4.711563 4.633951 3.879998 23 C 4.785112 5.670613 6.419886 6.697474 6.157717 24 C 4.862031 5.630245 6.080639 6.236764 5.774421 25 C 6.107283 6.701733 6.966586 7.141363 6.828276 26 C 7.155001 7.721512 8.096322 8.395823 8.118204 27 C 8.359987 8.825234 9.067521 9.361589 9.174532 28 C 8.658103 9.038461 9.058859 9.245282 9.130503 29 C 7.822535 8.191548 8.070531 8.128130 8.011354 30 C 6.521127 6.991195 6.966685 7.000736 6.782355 31 C 10.017578 10.326245 10.263318 10.451561 10.406074 32 H 5.663679 6.312812 7.000874 6.629849 5.798551 33 H 5.513567 6.102993 5.986162 4.899034 3.914121 34 H 1.081342 2.108003 3.394889 3.853743 3.427201 35 H 3.307615 2.181854 1.088657 2.160202 3.324109 36 H 3.477845 4.397167 4.403687 3.725829 2.718617 37 H 5.620939 6.456276 7.292691 7.671454 7.171159 38 H 7.190093 7.817197 8.373509 8.753994 8.426253 39 H 9.207088 9.664530 9.977529 10.338918 10.161283 40 H 8.326609 8.617538 8.319878 8.282410 8.232033 41 H 5.995557 6.455029 6.287619 6.172110 5.937228 42 H 4.304654 5.236402 5.258226 4.251647 2.951460 43 H 4.680548 5.870341 6.284349 5.535390 4.205933 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615454 2.219635 1.365237 0.000000 25 C 4.864286 3.588322 2.539043 1.474583 0.000000 26 C 6.102825 4.727185 3.023625 2.507569 1.399437 27 C 7.283178 5.975518 4.405998 3.776838 2.419854 28 C 7.447336 6.306966 5.211373 4.269112 2.794650 29 C 6.478524 5.512633 4.953627 3.762258 2.420057 30 C 5.120028 4.128585 3.772886 2.484439 1.398628 31 C 8.822946 7.722899 6.621440 5.702783 4.228332 32 H 6.331513 7.342500 9.050893 9.478833 10.911695 33 H 5.010701 6.458495 8.787008 8.609269 9.786040 34 H 2.952391 3.073182 4.322049 4.697083 6.031813 35 H 4.930185 5.374225 6.847969 6.425733 7.132476 36 H 1.084757 2.125566 4.475302 3.907850 4.939747 37 H 4.931712 3.482991 1.079533 2.208829 2.944551 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228583 6.869501 5.064283 4.650165 3.402000 40 H 6.932060 6.144216 5.894671 4.629252 3.402384 41 H 4.457878 3.726131 4.039133 2.673898 2.143534 42 H 2.759950 4.148504 6.475224 6.207023 7.351411 43 H 3.058086 4.073733 6.035762 6.087736 7.361549 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783512 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452470 1.433683 2.452539 3.717617 32 H 11.926156 13.247698 13.643730 12.776348 11.401924 33 H 11.074121 12.194466 12.175061 11.023358 9.775615 34 H 6.937180 8.214163 8.682761 7.986869 6.666717 35 H 8.197608 9.056034 8.980245 8.024066 7.046196 36 H 6.270649 7.329698 7.304768 6.205577 4.916424 37 H 2.911668 4.247244 5.289122 5.314835 4.316033 38 H 1.083652 2.128537 3.381992 3.867089 3.397529 39 H 2.144392 1.083716 2.155258 3.402930 3.867032 40 H 3.867357 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631885 9.740227 9.747582 8.640775 7.374757 43 H 8.487631 9.693486 9.917304 8.980461 7.666588 31 32 33 34 35 31 C 0.000000 32 H 15.054405 0.000000 33 H 13.461852 4.166398 0.000000 34 H 10.073056 5.610067 6.085680 0.000000 35 H 10.099053 8.022937 6.978791 4.187788 0.000000 36 H 8.618838 6.900886 4.882275 3.961432 5.184888 37 H 6.628398 9.737026 9.759636 5.032270 7.665617 38 H 4.579111 11.772884 11.295707 6.812655 8.525500 39 H 2.673605 14.052534 13.176729 8.981661 9.940990 40 H 2.673768 13.255210 11.196398 8.610153 8.217934 41 H 4.593548 10.782941 8.885385 6.287755 6.417002 42 H 11.050114 5.198660 2.576491 4.789635 6.248945 43 H 11.272742 4.796781 3.545914 4.768900 7.313938 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634012 2.243059 0.000000 39 H 8.333272 4.693604 2.450813 0.000000 40 H 6.514182 6.336646 4.950914 4.297952 0.000000 41 H 4.097716 4.789948 4.289929 4.949505 2.475369 42 H 2.495270 7.476718 8.882231 10.717147 8.887285 43 H 3.194481 6.906371 8.551379 10.578042 9.394679 41 42 43 41 H 0.000000 42 H 6.536286 0.000000 43 H 7.010275 1.774698 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): 0.3202103 0.0637644 0.0616382 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 2859.4086663614 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000019 0.000004 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000008 0.000011 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3216. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2634 2459. 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 2495 790. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000000943 0.000000010 -0.000000323 2 9 0.000000697 0.000001982 -0.000000490 3 9 0.000001565 -0.000000124 0.000000606 4 8 -0.000000558 0.000000264 -0.000000612 5 1 -0.000000229 0.000000245 0.000000249 6 7 0.000000900 0.000000005 0.000000594 7 7 0.000000039 -0.000000294 -0.000000181 8 7 0.000000631 -0.000000196 0.000000508 9 7 -0.000000290 -0.000000175 -0.000000342 10 7 -0.000001074 0.000000123 0.000001326 11 6 0.000000273 -0.000000225 0.000000202 12 6 0.000000815 -0.000000248 0.000000225 13 6 0.000000271 -0.000000510 0.000000396 14 6 -0.000000648 -0.000000746 0.000000188 15 6 0.000001038 0.000000610 -0.000000055 16 6 0.000000209 0.000001123 -0.000000214 17 6 0.000000644 0.000000874 -0.000000177 18 6 0.000001565 0.000001684 0.000000360 19 6 0.000001611 0.000000465 0.000000412 20 6 0.000000510 0.000000150 0.000000305 21 6 0.000000410 -0.000000161 0.000000148 22 6 -0.000000321 0.000000143 -0.000000081 23 6 -0.000001228 -0.000000053 -0.000000670 24 6 -0.000000723 -0.000000287 -0.000000102 25 6 -0.000000753 -0.000000282 -0.000000246 26 6 -0.000001160 -0.000000280 -0.000000525 27 6 -0.000001295 -0.000000276 -0.000000327 28 6 -0.000000639 -0.000000379 -0.000000268 29 6 -0.000000104 -0.000000325 0.000000045 30 6 -0.000000287 -0.000000266 0.000000105 31 6 -0.000000249 -0.000001284 -0.000001544 32 1 0.000000206 0.000000341 0.000000034 33 1 0.000001236 -0.000000692 0.000000991 34 1 -0.000000031 0.000000881 -0.000000439 35 1 0.000001461 0.000001539 0.000000086 36 1 0.000000423 -0.000000740 0.000000450 37 1 -0.000001624 0.000000209 -0.000000782 38 1 -0.000001556 0.000000064 -0.000000707 39 1 -0.000001509 -0.000000159 -0.000000733 40 1 0.000000158 -0.000000668 0.000000285 41 1 0.000000113 -0.000000485 0.000000315 42 1 0.000000666 -0.000000866 0.000000640 43 1 -0.000000222 -0.000000990 0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001982 RMS 0.000000706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001622 RMS 0.000000143 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 25 26 27 28 39 40 DE= -8.41D-11 DEPred=-1.35D-10 R= 6.24D-01 Trust test= 6.24D-01 RLast= 2.56D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 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 1 0 1 0 Eigenvalues --- 0.00075 0.00173 0.00275 0.00369 0.00911 Eigenvalues --- 0.01201 0.01524 0.01529 0.01588 0.01823 Eigenvalues --- 0.01846 0.01903 0.01959 0.02034 0.02100 Eigenvalues --- 0.02113 0.02129 0.02171 0.02187 0.02216 Eigenvalues --- 0.02223 0.02235 0.02242 0.02284 0.02390 Eigenvalues --- 0.02476 0.02540 0.02566 0.02595 0.02794 Eigenvalues --- 0.02828 0.03557 0.03975 0.05138 0.05484 Eigenvalues --- 0.05627 0.05819 0.06246 0.06591 0.07456 Eigenvalues --- 0.07721 0.08345 0.09148 0.09923 0.12463 Eigenvalues --- 0.12975 0.14101 0.15643 0.15862 0.15938 Eigenvalues --- 0.15999 0.16002 0.16006 0.16016 0.16091 Eigenvalues --- 0.16485 0.17683 0.19601 0.19876 0.21225 Eigenvalues --- 0.21955 0.22343 0.22834 0.22895 0.23907 Eigenvalues --- 0.24042 0.24206 0.24289 0.24466 0.24990 Eigenvalues --- 0.25091 0.25592 0.25901 0.26295 0.27131 Eigenvalues --- 0.29069 0.29847 0.30547 0.31762 0.32187 Eigenvalues --- 0.33232 0.33892 0.34381 0.34883 0.35006 Eigenvalues --- 0.35282 0.35296 0.35344 0.35405 0.35444 Eigenvalues --- 0.35476 0.35560 0.35614 0.35814 0.35841 Eigenvalues --- 0.36002 0.36178 0.36630 0.40407 0.42221 Eigenvalues --- 0.42422 0.42829 0.43619 0.46034 0.46206 Eigenvalues --- 0.46951 0.47716 0.48155 0.48990 0.49865 Eigenvalues --- 0.50673 0.51247 0.51933 0.52855 0.53717 Eigenvalues --- 0.54104 0.56326 0.56546 0.58760 0.61108 Eigenvalues --- 0.65013 0.67406 1.34881 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-1.36751389D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.49782761D-04 Quartic linear search produced a step of -0.27857. Iteration 1 RMS(Cart)= 0.00006646 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 -0.00000 0.00000 0.00000 3.29531 R2 3.24083 -0.00000 0.00000 -0.00000 -0.00000 3.24083 R3 2.54102 -0.00000 0.00000 0.00000 0.00000 2.54102 R4 2.55794 0.00000 0.00000 0.00000 0.00000 2.55794 R5 1.85483 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60610 -0.00000 -0.00000 -0.00000 -0.00000 2.60610 R7 2.55824 0.00000 -0.00000 0.00000 0.00000 2.55824 R8 2.49690 -0.00000 0.00000 0.00000 0.00000 2.49690 R9 2.56053 0.00000 0.00000 -0.00000 0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 -0.00000 -0.00000 2.49263 R11 2.53144 0.00000 0.00000 -0.00000 -0.00000 2.53144 R12 2.74701 0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 -0.00000 -0.00000 -0.00000 2.45495 R14 2.60338 0.00000 0.00000 -0.00000 0.00000 2.60338 R15 2.18740 0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 0.00000 0.00000 0.00000 0.00000 2.86523 R19 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06492 -0.00000 -0.00000 0.00000 0.00000 2.06492 R21 2.96306 -0.00000 -0.00000 0.00000 -0.00000 2.96306 R22 2.77293 -0.00000 0.00000 -0.00000 -0.00000 2.77293 R23 2.79377 0.00000 0.00000 -0.00000 0.00000 2.79377 R24 2.77556 -0.00000 0.00000 -0.00000 -0.00000 2.77556 R25 2.98648 0.00000 0.00000 0.00000 0.00000 2.98648 R26 2.54024 -0.00000 0.00000 -0.00000 -0.00000 2.54024 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73281 0.00000 -0.00000 0.00000 0.00000 2.73281 R29 2.54925 -0.00000 -0.00000 0.00000 -0.00000 2.54925 R30 2.05726 0.00000 0.00000 0.00000 0.00000 2.05726 R31 2.51985 -0.00000 -0.00000 -0.00000 -0.00000 2.51985 R32 2.79168 0.00000 -0.00000 0.00000 0.00000 2.79168 R33 2.04989 -0.00000 -0.00000 0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 -0.00000 0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 0.00000 0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R41 2.64280 0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 0.00000 0.00000 -0.00000 0.00000 2.64082 R44 2.70927 -0.00000 0.00000 -0.00000 -0.00000 2.70927 R45 2.61590 -0.00000 -0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 0.00000 0.00000 2.04566 A1 1.55364 0.00000 0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 -0.00000 -0.00000 0.00000 0.00000 1.86980 A3 1.79678 0.00000 0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 0.00000 0.00000 -0.00000 -0.00000 1.79616 A5 1.90786 -0.00000 0.00000 -0.00000 -0.00000 1.90786 A6 2.09492 -0.00000 -0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 0.00000 0.00000 -0.00000 0.00000 1.95486 A9 1.99789 -0.00000 -0.00000 0.00000 0.00000 1.99789 A10 2.15941 0.00000 -0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 -0.00000 0.00000 -0.00000 0.00000 2.12589 A12 1.92604 -0.00000 -0.00000 0.00000 0.00000 1.92604 A13 2.21201 0.00000 -0.00000 0.00000 0.00000 2.21201 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93105 -0.00000 0.00000 -0.00000 0.00000 1.93105 A16 1.88965 0.00000 -0.00000 0.00000 0.00000 1.88965 A17 1.90190 0.00000 -0.00000 -0.00000 -0.00000 1.90190 A18 1.96151 -0.00000 -0.00000 -0.00000 -0.00000 1.96151 A19 1.87389 0.00000 0.00000 0.00000 0.00000 1.87389 A20 1.90506 -0.00000 -0.00000 0.00000 -0.00000 1.90506 A21 1.97114 0.00000 0.00000 -0.00000 0.00000 1.97114 A22 2.00504 0.00000 -0.00000 0.00000 0.00000 2.00505 A23 2.00654 0.00000 -0.00000 0.00000 0.00000 2.00655 A24 2.12704 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 0.00000 -0.00000 2.10865 A44 2.18929 0.00000 0.00000 0.00000 0.00000 2.18929 A45 2.02630 0.00000 -0.00000 0.00000 0.00000 2.02630 A46 2.14647 0.00000 -0.00000 -0.00000 -0.00001 2.14647 A47 1.92983 0.00000 0.00000 0.00000 0.00000 1.92983 A48 1.94078 -0.00000 0.00000 0.00000 0.00000 1.94079 A49 1.98896 -0.00000 -0.00000 0.00000 0.00000 1.98896 A50 2.19489 -0.00000 -0.00000 -0.00000 -0.00000 2.19489 A51 2.09905 0.00000 0.00000 -0.00000 0.00000 2.09905 A52 1.93382 -0.00000 -0.00000 0.00000 0.00000 1.93382 A53 2.10020 0.00000 0.00000 -0.00000 -0.00000 2.10020 A54 2.24914 -0.00000 0.00000 -0.00000 -0.00000 2.24914 A55 1.99344 0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 0.00000 0.00000 -0.00000 0.00000 2.07771 A57 2.21203 -0.00000 -0.00000 0.00000 0.00000 2.21203 A58 2.12019 -0.00000 -0.00000 0.00000 0.00000 2.12019 A59 2.08866 0.00000 0.00000 -0.00000 0.00000 2.08866 A60 2.07433 0.00000 0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 -0.00000 -0.00000 0.00000 0.00000 2.10874 A62 2.10157 0.00000 0.00000 0.00000 0.00000 2.10157 A63 2.07288 -0.00000 -0.00000 -0.00000 -0.00000 2.07288 A64 2.09030 -0.00000 -0.00000 -0.00000 -0.00000 2.09030 A65 2.09876 -0.00000 -0.00000 -0.00000 -0.00000 2.09876 A66 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A67 2.09399 0.00000 0.00000 -0.00000 0.00000 2.09399 A68 2.09391 -0.00000 0.00000 -0.00000 0.00000 2.09391 A69 2.09528 -0.00000 -0.00000 0.00000 -0.00000 2.09528 A70 2.09018 -0.00000 -0.00000 -0.00000 -0.00000 2.09018 A71 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A72 2.09932 0.00000 -0.00000 0.00000 -0.00000 2.09932 A73 2.10883 0.00000 -0.00000 0.00000 0.00000 2.10883 A74 2.07645 0.00000 0.00000 -0.00000 0.00000 2.07645 A75 2.09791 -0.00000 -0.00000 -0.00000 -0.00000 2.09791 A76 3.14155 0.00000 -0.00000 0.00000 -0.00000 3.14155 A77 3.14184 -0.00000 -0.00000 -0.00000 -0.00000 3.14184 D1 0.00921 0.00000 0.00000 -0.00000 -0.00000 0.00920 D2 3.12518 0.00000 0.00000 -0.00001 -0.00000 3.12518 D3 -0.00784 -0.00000 -0.00000 0.00000 0.00000 -0.00784 D4 3.14004 -0.00000 0.00000 -0.00001 -0.00001 3.14003 D5 -0.81326 0.00000 0.00002 0.00001 0.00003 -0.81323 D6 1.73353 0.00000 0.00002 0.00001 0.00003 1.73356 D7 2.95452 0.00000 0.00002 0.00001 0.00003 2.95456 D8 -0.00820 0.00000 -0.00000 0.00000 0.00000 -0.00820 D9 3.13399 -0.00000 0.00000 -0.00000 -0.00000 3.13399 D10 0.00769 -0.00000 0.00000 -0.00000 0.00000 0.00769 D11 -3.13187 -0.00000 0.00000 0.00000 0.00000 -3.13187 D12 -0.00009 0.00000 -0.00000 0.00000 0.00000 -0.00009 D13 3.12650 0.00000 -0.00000 0.00000 -0.00000 3.12650 D14 0.00525 -0.00000 0.00000 -0.00000 -0.00000 0.00525 D15 -3.13693 -0.00000 -0.00000 0.00000 -0.00000 -3.13693 D16 -0.00506 -0.00000 -0.00000 -0.00000 -0.00000 -0.00506 D17 3.13459 -0.00000 0.00000 -0.00000 -0.00000 3.13459 D18 -3.12954 0.00000 0.00000 -0.00000 0.00000 -3.12954 D19 0.01011 0.00000 0.00000 -0.00000 0.00000 0.01011 D20 -0.87099 -0.00000 -0.00001 -0.00001 -0.00002 -0.87101 D21 -3.02766 -0.00000 -0.00001 -0.00001 -0.00002 -3.02768 D22 1.18542 -0.00000 -0.00001 -0.00001 -0.00002 1.18540 D23 2.25195 -0.00000 -0.00002 -0.00001 -0.00003 2.25193 D24 0.09528 -0.00000 -0.00002 -0.00001 -0.00003 0.09525 D25 -1.97482 -0.00000 -0.00002 -0.00001 -0.00002 -1.97485 D26 -0.00786 -0.00000 0.00000 0.00000 0.00000 -0.00786 D27 -3.12539 -0.00000 -0.00000 0.00001 0.00001 -3.12539 D28 0.00162 0.00000 -0.00000 -0.00000 -0.00000 0.00161 D29 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D30 1.14999 -0.00000 -0.00000 -0.00001 -0.00001 1.14998 D31 -1.34988 0.00000 -0.00001 -0.00001 -0.00001 -1.34989 D32 -2.65844 0.00000 -0.00001 -0.00000 -0.00001 -2.65845 D33 -3.01854 -0.00000 -0.00000 -0.00001 -0.00001 -3.01855 D34 0.76477 0.00000 -0.00001 -0.00000 -0.00001 0.76476 D35 -0.54379 0.00000 -0.00001 -0.00000 -0.00001 -0.54380 D36 -0.92349 -0.00000 -0.00000 -0.00000 -0.00001 -0.92350 D37 2.85982 -0.00000 -0.00001 -0.00000 -0.00001 2.85981 D38 1.55127 0.00000 -0.00001 -0.00000 -0.00001 1.55126 D39 -0.03817 0.00000 0.00000 0.00001 0.00001 -0.03816 D40 -2.56370 0.00000 -0.00000 0.00001 0.00001 -2.56369 D41 2.45034 0.00000 0.00001 0.00001 0.00001 2.45035 D42 -0.07519 0.00000 -0.00000 0.00001 0.00001 -0.07518 D43 0.10052 -0.00000 -0.00000 -0.00001 -0.00001 0.10050 D44 2.67380 -0.00000 -0.00000 -0.00000 -0.00000 2.67380 D45 -2.36170 -0.00000 -0.00000 -0.00001 -0.00001 -2.36171 D46 0.21159 -0.00000 0.00000 -0.00000 -0.00000 0.21158 D47 -2.85274 -0.00000 -0.00001 -0.00000 -0.00002 -2.85276 D48 0.30329 -0.00000 -0.00001 -0.00000 -0.00001 0.30328 D49 -0.25741 -0.00000 -0.00001 -0.00000 -0.00001 -0.25741 D50 2.89863 -0.00000 -0.00001 -0.00000 -0.00001 2.89862 D51 2.32169 -0.00000 -0.00001 -0.00000 -0.00001 2.32168 D52 -0.80546 -0.00000 -0.00001 0.00000 -0.00001 -0.80547 D53 0.03069 0.00000 0.00001 -0.00000 0.00001 0.03070 D54 3.04229 0.00000 0.00001 0.00000 0.00001 3.04230 D55 -2.52082 0.00000 0.00001 -0.00000 0.00000 -2.52082 D56 0.49077 0.00000 0.00001 0.00000 0.00001 0.49078 D57 1.19136 0.00000 0.00001 0.00000 0.00001 1.19137 D58 -2.08023 0.00000 0.00001 0.00000 0.00002 -2.08021 D59 -0.21488 0.00000 0.00000 -0.00000 0.00000 -0.21488 D60 -2.56671 0.00000 0.00000 0.00000 0.00000 -2.56671 D61 2.31336 0.00000 -0.00000 -0.00000 -0.00001 2.31335 D62 -0.03847 0.00000 -0.00001 0.00000 -0.00000 -0.03848 D63 3.13313 0.00000 -0.00000 0.00000 0.00000 3.13313 D64 -0.20401 0.00000 0.00000 -0.00000 0.00000 -0.20401 D65 -0.02304 -0.00000 -0.00000 0.00000 0.00000 -0.02304 D66 2.92300 -0.00000 0.00000 -0.00000 0.00000 2.92301 D67 -2.84901 0.00000 0.00000 0.00000 0.00000 -2.84901 D68 0.46868 -0.00000 0.00000 -0.00000 0.00000 0.46868 D69 0.48420 0.00000 0.00000 0.00000 0.00000 0.48420 D70 -2.48129 -0.00000 -0.00000 0.00000 0.00000 -2.48129 D71 -0.25702 -0.00000 -0.00000 -0.00000 -0.00000 -0.25702 D72 2.69608 -0.00000 0.00000 -0.00000 -0.00000 2.69608 D73 2.76701 0.00000 -0.00000 0.00000 0.00000 2.76702 D74 -0.24008 -0.00000 -0.00000 0.00000 -0.00000 -0.24008 D75 -0.09117 0.00000 0.00001 0.00005 0.00006 -0.09111 D76 3.02332 0.00000 0.00001 0.00005 0.00005 3.02338 D77 1.24782 0.00000 0.00000 0.00005 0.00005 1.24787 D78 -1.92088 0.00000 0.00000 0.00005 0.00005 -1.92083 D79 -2.68777 0.00000 0.00000 0.00005 0.00005 -2.68772 D80 0.42672 0.00000 0.00000 0.00004 0.00005 0.42677 D81 0.00534 0.00000 0.00000 -0.00000 -0.00000 0.00534 D82 -3.13557 -0.00000 -0.00000 -0.00001 -0.00001 -3.13558 D83 3.13997 0.00000 -0.00000 0.00001 0.00001 3.13998 D84 -0.00094 -0.00000 -0.00000 0.00000 0.00000 -0.00094 D85 3.14121 -0.00000 -0.00001 0.00005 0.00004 3.14125 D86 -0.00040 0.00000 -0.00001 0.00005 0.00004 -0.00036 D87 -0.00110 0.00000 -0.00001 0.00006 0.00005 -0.00105 D88 3.14048 0.00000 -0.00001 0.00006 0.00005 3.14053 D89 -3.14151 0.00000 -0.00000 0.00000 0.00000 -3.14150 D90 0.00025 0.00000 -0.00000 0.00001 0.00001 0.00025 D91 0.00010 0.00000 -0.00000 0.00000 0.00000 0.00010 D92 -3.14133 -0.00000 -0.00000 0.00001 0.00001 -3.14133 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D95 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00023 -0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14120 D100 -0.00026 0.00000 0.00000 -0.00000 -0.00000 -0.00026 D101 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D104 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 D108 -0.00022 0.00000 -0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 -0.00000 -0.00000 0.00000 -0.00000 -0.00026 D110 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 -0.00000 0.00000 0.00000 3.14148 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000308 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-4.758113D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733022 5.276198 7.319077 2 9 0 -1.124208 7.878447 3.771829 3 9 0 3.834169 9.718471 3.960936 4 8 0 3.139133 5.677421 4.877599 5 1 0 3.376314 5.429706 3.957929 6 7 0 5.318591 7.406525 0.969534 7 7 0 4.495077 6.001969 2.519028 8 7 0 4.997048 7.113090 3.110118 9 7 0 2.016973 7.547535 8.471804 10 7 0 -0.448177 9.374196 15.437696 11 6 0 4.708234 6.228166 1.237124 12 6 0 5.478247 7.936421 2.169348 13 6 0 4.934064 7.260073 4.554951 14 6 0 3.530433 6.987295 5.059256 15 6 0 2.380823 8.044518 4.920504 16 6 0 1.044597 7.520284 4.566465 17 6 0 0.090870 8.347853 4.105476 18 6 0 0.283485 9.778382 4.193826 19 6 0 1.558958 10.217545 4.182608 20 6 0 2.589615 9.395878 4.384323 21 6 0 3.039602 7.615140 6.291360 22 6 0 2.290500 6.927899 7.363245 23 6 0 1.090032 5.482120 8.895557 24 6 0 1.333211 6.743662 9.357345 25 6 0 0.942606 7.293537 10.668626 26 6 0 0.246674 6.522418 11.606432 27 6 0 -0.113153 7.052110 12.832600 28 6 0 0.221082 8.374183 13.142829 29 6 0 0.916032 9.154788 12.215144 30 6 0 1.270731 8.614338 10.991083 31 6 0 -0.149310 8.927538 14.412495 32 1 0 4.413374 5.519019 0.476965 33 1 0 5.925078 8.892311 2.399080 34 1 0 0.837684 6.466701 4.694727 35 1 0 -0.579307 10.398616 4.430622 36 1 0 3.646663 8.420298 6.691228 37 1 0 0.580452 4.667273 9.387233 38 1 0 -0.020187 5.496157 11.383104 39 1 0 -0.652068 6.446648 13.551923 40 1 0 1.174905 10.179371 12.455863 41 1 0 1.808979 9.212623 10.267075 42 1 0 5.278744 8.256686 4.810831 43 1 0 5.595409 6.522587 5.016202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245801 0.000000 3 F 5.951951 5.292160 0.000000 4 O 2.845865 4.923750 4.201598 0.000000 5 H 3.744502 5.126955 4.313137 0.981535 0.000000 6 N 7.596795 7.041678 4.061661 4.797166 4.075630 7 N 5.585353 6.055331 4.040828 2.739849 1.910380 8 N 5.634126 6.204305 2.977279 2.938873 2.485828 9 N 2.562884 5.662710 5.325702 4.204151 5.167986 10 N 9.352175 11.780778 12.254510 11.749493 12.726774 11 C 6.837272 6.570048 4.512801 4.002306 3.132783 12 C 6.900957 6.794388 3.014711 4.231921 3.728373 13 C 4.671491 6.139896 2.757960 2.414677 2.476543 14 C 3.356386 4.910937 2.959373 1.379088 1.913833 15 C 3.719730 3.692191 2.415597 2.485965 2.958851 16 C 3.617557 2.337401 3.602833 2.807139 3.190256 17 C 4.739088 1.344648 3.988956 4.125444 4.396759 18 C 5.669039 2.401965 3.558817 5.043823 5.341556 19 C 5.855309 3.583224 2.339829 4.857230 5.126077 20 C 5.130136 4.058353 1.353601 3.791070 4.065861 21 C 2.869496 4.873877 3.238242 2.400705 3.214716 22 C 1.743803 5.045993 4.663251 2.909005 3.875532 23 C 1.714972 6.074358 7.058855 4.514526 5.441507 24 C 2.543193 6.206821 6.650227 4.946347 5.920679 25 C 3.989222 7.223548 7.696399 6.400981 7.377687 26 C 4.705710 8.068403 9.029866 7.372756 8.335962 27 C 6.079569 9.154378 10.069620 8.703401 9.673074 28 C 6.767537 9.480042 9.958347 9.170691 10.148291 29 C 6.299397 8.779590 8.772982 8.418660 9.386737 30 C 4.984026 7.641656 7.563947 7.034991 8.002538 31 C 8.197075 10.736610 11.212884 10.596762 11.574231 32 H 7.352398 6.862058 5.487161 4.584142 3.633260 33 H 7.406482 7.252916 2.737487 4.923419 4.573384 34 H 3.017638 2.587236 4.482342 2.439892 2.839520 35 H 6.318955 2.661236 4.490208 6.026298 6.368708 36 H 3.733843 5.619404 3.029011 3.327193 4.060499 37 H 2.444683 6.689564 8.096047 5.282429 6.154307 38 H 4.431528 8.051440 9.368702 7.234346 8.165407 39 H 6.775469 9.895616 11.082337 9.497833 10.454987 40 H 7.123143 9.273221 8.913355 9.030827 9.981003 41 H 4.918526 7.250643 6.642640 6.581293 7.521458 42 H 5.267518 6.497721 2.223946 3.351865 3.512620 43 H 4.666343 6.967070 3.798582 2.601308 2.690485 6 7 8 9 10 6 N 0.000000 7 N 2.247640 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197843 6.630635 6.149575 0.000000 10 N 15.698887 14.237263 13.665001 7.611655 0.000000 11 C 1.353761 1.319045 2.091557 7.830979 15.431861 12 C 1.321300 2.197955 1.339580 7.200875 14.602696 13 C 3.608950 2.433212 1.453655 4.892218 12.323643 14 C 4.483201 2.890357 2.442524 3.774906 11.368317 15 C 4.964644 3.795941 3.315070 3.604318 10.971900 16 C 5.587296 4.289882 4.231858 4.024665 11.128747 17 C 6.168411 5.236126 5.156157 4.838926 11.391364 18 C 6.432267 5.899470 5.522307 5.126671 11.274897 19 C 5.688631 5.399942 4.754823 5.073060 11.463718 20 C 4.802668 4.316101 3.553934 4.522366 11.463233 21 C 5.793025 4.353300 3.768812 2.409290 9.945569 22 C 7.090695 5.402216 5.044679 1.299104 8.870258 23 C 9.187267 7.247392 7.169110 2.303198 7.766204 24 C 9.310103 7.570342 7.251760 1.377652 6.860300 25 C 10.641166 8.983549 8.579167 2.458619 5.385856 26 C 11.817342 10.044934 9.752040 3.743088 4.826390 27 C 13.052271 11.344970 10.983830 4.878465 3.505830 28 C 13.232916 11.694425 11.182821 5.072183 2.591206 29 C 12.202569 10.805763 10.184533 4.219944 3.506286 30 C 10.875451 9.433801 8.845835 2.835791 4.827462 31 C 14.591937 13.099002 12.550735 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589242 16.196312 33 H 2.149184 3.226975 2.128953 7.345726 14.520884 34 H 5.902446 4.280907 4.497679 4.101858 11.203497 35 H 7.464378 6.980979 6.605614 5.585740 11.055420 36 H 6.046558 4.896466 4.044339 2.566722 9.704552 37 H 10.040474 8.017353 8.055464 3.346267 7.734423 38 H 11.857256 9.960688 9.809660 4.102906 5.626906 39 H 13.960181 12.182595 11.890666 5.843230 3.488301 40 H 12.521764 11.278960 10.552431 4.848543 3.489130 41 H 10.100675 8.806569 8.111341 2.457392 5.644128 42 H 3.934454 3.309116 2.068717 4.954268 12.123395 43 H 4.151324 2.778066 2.083239 5.079066 12.379989 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481926 2.538638 0.000000 14 C 4.070895 3.611978 1.516217 0.000000 15 C 4.720516 4.144223 2.695928 1.567985 0.000000 16 C 5.116280 5.057330 3.898178 2.589652 1.478399 17 C 5.834429 5.739485 4.984157 3.819870 2.449523 18 C 6.397227 5.871701 5.300960 4.368272 2.816588 19 C 5.874433 4.961609 4.502957 3.884551 2.437621 20 C 4.942449 3.921775 3.176038 2.672441 1.468761 21 C 5.500303 4.800124 2.594258 1.467373 1.580380 22 C 6.623022 6.177006 3.871083 2.617121 2.687374 23 C 8.502915 8.397732 6.064533 4.789396 4.902353 24 C 8.808774 8.382798 6.024601 4.833292 4.740809 25 C 10.211181 9.655209 7.301362 6.185116 5.972717 26 C 11.292238 10.882431 8.499362 7.339257 7.181435 27 C 12.584901 12.072725 9.697274 8.585149 8.355001 28 C 12.902935 12.175660 9.859264 8.844174 8.507630 29 C 11.977598 11.100281 8.855117 7.920849 7.522638 30 C 10.613669 9.797233 7.528469 6.552869 6.197493 31 C 14.299397 13.510972 11.215717 10.236607 9.863021 32 H 1.080589 3.137188 4.464567 4.892117 5.500405 33 H 3.150956 1.079889 2.879945 4.054620 4.431487 34 H 5.195486 5.483835 4.174843 2.766730 2.218504 35 H 7.453132 6.918794 6.345326 5.377941 3.813676 36 H 5.973243 4.902676 2.750855 2.174934 2.208851 37 H 9.268185 9.315234 7.001964 5.728549 5.882073 38 H 11.217608 11.003680 8.618567 7.404151 7.350115 39 H 13.432604 13.013962 10.621302 9.482141 9.287249 40 H 12.407923 11.373740 9.223774 8.393310 7.924233 41 H 9.942469 8.981392 6.797571 5.919195 5.502480 42 H 4.148706 2.668296 1.085134 2.174778 2.907747 43 H 3.892967 3.180759 1.092710 2.117058 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344238 0.000000 18 C 2.411879 1.446140 0.000000 19 C 2.772567 2.378440 1.349007 0.000000 20 C 2.436824 2.723938 2.345386 1.333447 0.000000 21 C 2.638997 3.742990 4.083557 3.662192 2.647698 22 C 3.118520 4.179438 4.711537 4.633937 3.879996 23 C 4.785103 5.670593 6.419864 6.697464 6.157717 24 C 4.861992 5.630184 6.080574 6.236724 5.774405 25 C 6.107224 6.701640 6.966487 7.141298 6.828246 26 C 7.154966 7.721453 8.096257 8.395785 8.118189 27 C 8.359937 8.825150 9.067431 9.361532 9.174507 28 C 8.658021 9.038329 9.058715 9.245185 9.130456 29 C 7.822431 8.191384 8.070349 8.128003 8.011290 30 C 6.521028 6.991043 6.966517 7.000620 6.782296 31 C 10.017489 10.326102 10.263160 10.451454 10.406022 32 H 5.663721 6.312878 7.000943 6.629904 5.798584 33 H 5.513539 6.102967 5.986134 4.899003 3.914087 34 H 1.081343 2.108004 3.394889 3.853743 3.427199 35 H 3.307615 2.181854 1.088657 2.160202 3.324108 36 H 3.477843 4.397161 4.403677 3.725826 2.718624 37 H 5.620934 6.456262 7.292675 7.671448 7.171161 38 H 7.190092 7.817185 8.373494 8.753990 8.426259 39 H 9.207053 9.664466 9.977460 10.338876 10.161268 40 H 8.326483 8.617341 8.319657 8.282252 8.231952 41 H 5.995435 6.454846 6.287414 6.171962 5.937150 42 H 4.304649 5.236399 5.258219 4.251640 2.951454 43 H 4.680550 5.870346 6.284348 5.535389 4.205932 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890044 2.424743 0.000000 24 C 3.615454 2.219635 1.365237 0.000000 25 C 4.864287 3.588322 2.539043 1.474583 0.000000 26 C 6.102825 4.727185 3.023626 2.507569 1.399437 27 C 7.283178 5.975519 4.406000 3.776838 2.419854 28 C 7.447337 6.306966 5.211374 4.269112 2.794650 29 C 6.478525 5.512633 4.953628 3.762258 2.420058 30 C 5.120029 4.128585 3.772886 2.484439 1.398628 31 C 8.822947 7.722899 6.621441 5.702783 4.228332 32 H 6.331521 7.342506 9.050892 9.478834 10.911696 33 H 5.010686 6.458483 8.786995 8.609262 9.786036 34 H 2.952388 3.073169 4.322042 4.697048 6.031761 35 H 4.930171 5.374193 6.847939 6.425653 7.132351 36 H 1.084757 2.125568 4.475301 3.907858 4.939758 37 H 4.931711 3.482990 1.079533 2.208829 2.944552 38 H 6.307001 4.852673 2.724092 2.737089 2.160561 39 H 8.228583 6.869501 5.064284 4.650165 3.402000 40 H 6.932062 6.144216 5.894672 4.629252 3.402384 41 H 4.457880 3.726132 4.039133 2.673899 2.143534 42 H 2.759946 4.148505 6.475222 6.207033 7.351429 43 H 3.058079 4.073734 6.035759 6.087752 7.361579 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783512 2.421100 1.397461 0.000000 30 C 2.409040 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433683 2.452539 3.717616 32 H 11.926157 13.247699 13.643730 12.776348 11.401925 33 H 11.074113 12.194462 12.175063 11.023364 9.775619 34 H 6.937151 8.214120 8.682690 7.986778 6.666631 35 H 8.197524 9.055917 8.980061 8.023835 7.045988 36 H 6.270654 7.329707 7.304785 6.205600 4.916448 37 H 2.911668 4.247245 5.289123 5.314836 4.316033 38 H 1.083652 2.128537 3.381992 3.867089 3.397529 39 H 2.144392 1.083716 2.155258 3.402930 3.867032 40 H 3.867357 3.403055 2.154160 1.083850 2.145715 41 H 3.387015 3.865789 3.390333 2.143752 1.082517 42 H 8.631894 9.740243 9.747612 8.640816 7.374794 43 H 8.487644 9.693511 9.917352 8.980525 7.666646 31 32 33 34 35 31 C 0.000000 32 H 15.054405 0.000000 33 H 13.461856 4.166398 0.000000 34 H 10.072978 5.610096 6.085652 0.000000 35 H 10.098850 8.023013 6.978764 4.187789 0.000000 36 H 8.618856 6.900894 4.882264 3.961430 5.184872 37 H 6.628399 9.737024 9.759623 5.032268 7.665594 38 H 4.579111 11.772887 11.295695 6.812657 8.525476 39 H 2.673605 14.052535 13.176723 8.981630 9.940900 40 H 2.673769 13.255209 11.196408 8.610045 8.217653 41 H 4.593547 10.782942 8.885393 6.287652 6.416749 42 H 11.050147 5.198662 2.576492 4.789629 6.248934 43 H 11.272795 4.796772 3.545927 4.768901 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545745 0.000000 38 H 6.634011 2.243060 0.000000 39 H 8.333278 4.693605 2.450813 0.000000 40 H 6.514211 6.336646 4.950914 4.297953 0.000000 41 H 4.097749 4.789948 4.289929 4.949504 2.475368 42 H 2.495265 7.476716 8.882228 10.717157 8.887335 43 H 3.194469 6.906366 8.551370 10.578056 9.394759 41 42 43 41 H 0.000000 42 H 6.536335 0.000000 43 H 7.010351 1.774698 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): 0.3202121 0.0637648 0.0616383 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 2859.4100077580 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000009 0.000017 -0.000008 Rot= 1.000000 -0.000000 0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1155 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1162 218. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000000876 0.000000365 -0.000000466 2 9 0.000000896 0.000002140 -0.000000473 3 9 0.000001537 -0.000000206 0.000000540 4 8 -0.000000633 -0.000000019 0.000000245 5 1 -0.000000384 -0.000000053 -0.000000591 6 7 0.000000810 -0.000000341 0.000001111 7 7 0.000000084 -0.000000120 -0.000000006 8 7 0.000000407 -0.000000370 0.000000519 9 7 -0.000000010 -0.000000267 0.000000013 10 7 -0.000000756 -0.000000239 0.000000599 11 6 0.000000328 0.000000080 -0.000000281 12 6 0.000000983 -0.000000099 0.000000250 13 6 0.000000636 -0.000000679 0.000000300 14 6 0.000000128 -0.000000053 0.000000161 15 6 0.000000497 0.000000018 0.000000321 16 6 0.000000493 0.000000646 -0.000000134 17 6 0.000000205 0.000001225 -0.000000180 18 6 0.000001239 0.000001591 -0.000000039 19 6 0.000001305 0.000000424 0.000000471 20 6 0.000001342 0.000000574 0.000000626 21 6 -0.000000041 0.000000013 -0.000000220 22 6 -0.000000432 -0.000000036 -0.000000249 23 6 -0.000001374 -0.000000164 -0.000000326 24 6 -0.000000857 -0.000000285 -0.000000430 25 6 -0.000000810 -0.000000460 -0.000000266 26 6 -0.000001318 -0.000000178 -0.000000226 27 6 -0.000001163 -0.000000598 -0.000000801 28 6 -0.000000527 -0.000000169 -0.000000240 29 6 -0.000000110 -0.000000677 -0.000000218 30 6 -0.000000145 0.000000136 0.000000275 31 6 -0.000000652 -0.000000857 -0.000000699 32 1 0.000000180 0.000000252 0.000000005 33 1 0.000001284 -0.000000682 0.000000836 34 1 -0.000000070 0.000001031 -0.000000376 35 1 0.000001482 0.000001507 0.000000072 36 1 0.000000400 -0.000000647 0.000000394 37 1 -0.000001582 0.000000226 -0.000000748 38 1 -0.000001564 0.000000071 -0.000000757 39 1 -0.000001556 -0.000000160 -0.000000652 40 1 0.000000200 -0.000000585 0.000000346 41 1 0.000000083 -0.000000542 0.000000330 42 1 0.000000629 -0.000000882 0.000000591 43 1 -0.000000288 -0.000000932 0.000000375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002140 RMS 0.000000685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000757 RMS 0.000000123 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 25 26 27 28 39 41 DE= -1.14D-11 DEPred=-4.76D-11 R= 2.39D-01 Trust test= 2.39D-01 RLast= 1.87D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 0 -1 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 1 0 1 ITU= 0 Eigenvalues --- 0.00075 0.00231 0.00272 0.00342 0.00939 Eigenvalues --- 0.01219 0.01466 0.01551 0.01595 0.01821 Eigenvalues --- 0.01851 0.01941 0.01969 0.02043 0.02114 Eigenvalues --- 0.02131 0.02170 0.02171 0.02188 0.02217 Eigenvalues --- 0.02218 0.02235 0.02241 0.02288 0.02404 Eigenvalues --- 0.02469 0.02539 0.02566 0.02612 0.02719 Eigenvalues --- 0.02866 0.03531 0.04040 0.05230 0.05458 Eigenvalues --- 0.05670 0.05810 0.06260 0.06596 0.07450 Eigenvalues --- 0.07599 0.08106 0.09152 0.10030 0.12575 Eigenvalues --- 0.12988 0.14141 0.15731 0.15873 0.15935 Eigenvalues --- 0.15995 0.16002 0.16003 0.16014 0.16102 Eigenvalues --- 0.16514 0.17750 0.19944 0.20086 0.21244 Eigenvalues --- 0.21974 0.22259 0.22794 0.22900 0.23965 Eigenvalues --- 0.24140 0.24248 0.24294 0.24519 0.24985 Eigenvalues --- 0.25093 0.25727 0.25974 0.26431 0.27204 Eigenvalues --- 0.29181 0.29806 0.30626 0.31785 0.32334 Eigenvalues --- 0.33225 0.33911 0.34394 0.34857 0.34999 Eigenvalues --- 0.35232 0.35317 0.35351 0.35419 0.35441 Eigenvalues --- 0.35478 0.35562 0.35618 0.35822 0.35840 Eigenvalues --- 0.36003 0.36193 0.36700 0.40442 0.42208 Eigenvalues --- 0.42655 0.42926 0.43907 0.46021 0.46274 Eigenvalues --- 0.46909 0.47772 0.48220 0.49003 0.49758 Eigenvalues --- 0.50666 0.51515 0.51937 0.52848 0.53538 Eigenvalues --- 0.54345 0.56249 0.56663 0.58896 0.61018 Eigenvalues --- 0.65010 0.67113 1.31894 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-1.13770866D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.51176656D-04 Quartic linear search produced a step of -0.45384. Iteration 1 RMS(Cart)= 0.00004356 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 -0.00000 0.00000 -0.00000 3.29531 R2 3.24083 0.00000 0.00000 0.00000 0.00000 3.24083 R3 2.54102 -0.00000 -0.00000 -0.00000 -0.00000 2.54102 R4 2.55794 0.00000 -0.00000 0.00000 0.00000 2.55794 R5 1.85483 0.00000 0.00000 -0.00000 0.00000 1.85483 R6 2.60610 0.00000 0.00000 -0.00000 0.00000 2.60610 R7 2.55824 -0.00000 -0.00000 0.00000 -0.00000 2.55824 R8 2.49690 -0.00000 -0.00000 -0.00000 -0.00000 2.49689 R9 2.56053 0.00000 -0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 -0.00000 0.00000 2.49263 R11 2.53144 0.00000 0.00000 0.00000 0.00000 2.53144 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 0.00000 0.00000 -0.00000 0.00000 2.45495 R14 2.60338 0.00000 -0.00000 0.00000 0.00000 2.60338 R15 2.18740 0.00000 -0.00000 0.00000 0.00000 2.18740 R16 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 0.00000 2.04069 R18 2.86523 0.00000 -0.00000 0.00000 0.00000 2.86523 R19 2.05061 -0.00000 -0.00000 0.00000 0.00000 2.05061 R20 2.06492 -0.00000 -0.00000 -0.00000 -0.00000 2.06492 R21 2.96306 -0.00000 0.00000 -0.00000 -0.00000 2.96306 R22 2.77293 -0.00000 0.00000 0.00000 0.00000 2.77293 R23 2.79377 0.00000 -0.00000 0.00000 0.00000 2.79377 R24 2.77556 0.00000 0.00000 0.00000 0.00000 2.77556 R25 2.98648 -0.00000 -0.00000 -0.00000 -0.00000 2.98648 R26 2.54024 0.00000 0.00000 -0.00000 0.00000 2.54024 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73281 0.00000 -0.00000 0.00000 0.00000 2.73281 R29 2.54925 0.00000 0.00000 -0.00000 -0.00000 2.54925 R30 2.05726 -0.00000 -0.00000 -0.00000 -0.00000 2.05726 R31 2.51985 0.00000 0.00000 -0.00000 -0.00000 2.51985 R32 2.79168 0.00000 -0.00000 0.00000 0.00000 2.79168 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R41 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 -0.00000 0.00000 0.00000 2.64082 R44 2.70927 0.00000 0.00000 0.00000 0.00000 2.70927 R45 2.61590 -0.00000 -0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 0.00000 -0.00000 0.00000 -0.00000 1.86980 A3 1.79678 0.00000 0.00000 0.00000 0.00000 1.79678 A4 1.79616 0.00000 0.00000 0.00000 0.00000 1.79616 A5 1.90786 -0.00000 0.00000 -0.00000 -0.00000 1.90786 A6 2.09492 0.00000 0.00000 -0.00000 0.00000 2.09492 A7 2.28028 0.00000 -0.00000 0.00000 -0.00000 2.28028 A8 1.95486 -0.00000 -0.00000 0.00000 -0.00000 1.95486 A9 1.99789 -0.00000 -0.00000 -0.00000 -0.00000 1.99789 A10 2.15941 0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12589 0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 -0.00000 -0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 0.00000 -0.00000 0.00000 0.00000 2.21201 A14 2.14513 0.00000 0.00000 -0.00000 0.00000 2.14513 A15 1.93105 0.00000 -0.00000 0.00000 0.00000 1.93105 A16 1.88965 -0.00000 -0.00000 -0.00000 -0.00000 1.88965 A17 1.90190 0.00000 0.00000 0.00000 0.00000 1.90190 A18 1.96151 0.00000 0.00000 -0.00000 0.00000 1.96151 A19 1.87389 -0.00000 -0.00000 -0.00000 -0.00000 1.87389 A20 1.90506 0.00000 0.00000 -0.00000 0.00000 1.90506 A21 1.97114 0.00000 -0.00000 0.00000 0.00000 1.97114 A22 2.00505 -0.00000 -0.00000 0.00000 -0.00000 2.00505 A23 2.00655 -0.00000 -0.00000 0.00000 -0.00000 2.00654 A24 2.12704 0.00000 0.00000 -0.00000 0.00000 2.12704 A25 2.10826 0.00000 0.00000 -0.00000 0.00000 2.10826 A26 2.03172 0.00000 0.00000 0.00000 0.00000 2.03172 A27 2.15129 -0.00000 -0.00000 0.00000 -0.00000 2.15129 A28 1.94692 0.00000 0.00000 -0.00000 -0.00000 1.94692 A29 2.08076 -0.00000 0.00000 -0.00000 0.00000 2.08076 A30 2.10293 0.00000 -0.00000 0.00000 0.00000 2.10293 A31 2.10027 0.00000 0.00000 0.00000 0.00000 2.10028 A32 2.08293 -0.00000 0.00000 -0.00000 -0.00000 2.08293 A33 2.09989 0.00000 -0.00000 0.00000 -0.00000 2.09989 A34 2.10750 0.00000 -0.00000 0.00000 0.00000 2.10750 A35 2.07241 -0.00000 -0.00000 -0.00000 -0.00000 2.07241 A36 2.08696 -0.00000 0.00000 -0.00000 -0.00000 2.08696 A37 2.03471 -0.00000 0.00000 -0.00000 -0.00000 2.03471 A38 2.06157 -0.00000 -0.00000 0.00000 0.00000 2.06157 A39 2.17204 0.00000 -0.00000 0.00000 0.00000 2.17204 A40 2.12814 0.00000 0.00000 0.00000 0.00000 2.12815 A41 2.05348 -0.00000 -0.00000 0.00000 0.00000 2.05348 A42 2.11354 0.00000 0.00000 0.00000 0.00000 2.11354 A43 2.10865 -0.00000 0.00000 -0.00000 -0.00000 2.10864 A44 2.18929 -0.00000 -0.00000 -0.00000 -0.00000 2.18929 A45 2.02630 -0.00000 -0.00000 0.00000 -0.00000 2.02630 A46 2.14647 -0.00000 0.00000 -0.00000 0.00000 2.14647 A47 1.92983 0.00000 -0.00000 0.00000 0.00000 1.92983 A48 1.94079 0.00000 -0.00000 0.00000 -0.00000 1.94079 A49 1.98896 -0.00000 -0.00000 -0.00000 -0.00000 1.98896 A50 2.19489 -0.00000 0.00000 -0.00000 0.00000 2.19489 A51 2.09905 0.00000 -0.00000 0.00000 0.00000 2.09905 A52 1.93382 -0.00000 -0.00000 -0.00000 -0.00000 1.93382 A53 2.10020 0.00000 0.00000 0.00000 0.00000 2.10020 A54 2.24914 0.00000 0.00000 -0.00000 -0.00000 2.24914 A55 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07771 0.00000 -0.00000 0.00000 0.00000 2.07771 A57 2.21203 -0.00000 -0.00000 -0.00000 -0.00000 2.21203 A58 2.12019 -0.00000 -0.00000 -0.00000 -0.00000 2.12019 A59 2.08866 0.00000 -0.00000 0.00000 0.00000 2.08866 A60 2.07433 0.00000 0.00000 0.00000 0.00000 2.07433 A61 2.10874 -0.00000 -0.00000 -0.00000 -0.00000 2.10874 A62 2.10157 0.00000 -0.00000 0.00000 -0.00000 2.10157 A63 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 A64 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A65 2.09876 0.00000 0.00000 -0.00000 0.00000 2.09876 A66 2.09412 0.00000 -0.00000 0.00000 -0.00000 2.09412 A67 2.09399 0.00000 -0.00000 0.00000 0.00000 2.09399 A68 2.09391 -0.00000 -0.00000 -0.00000 -0.00000 2.09391 A69 2.09528 0.00000 0.00000 -0.00000 -0.00000 2.09528 A70 2.09018 -0.00000 0.00000 -0.00000 -0.00000 2.09018 A71 2.09368 0.00000 -0.00000 0.00000 -0.00000 2.09368 A72 2.09932 -0.00000 0.00000 0.00000 0.00000 2.09932 A73 2.10883 -0.00000 -0.00000 -0.00000 -0.00000 2.10883 A74 2.07645 0.00000 -0.00000 0.00000 -0.00000 2.07645 A75 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14156 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00920 0.00000 0.00000 0.00000 0.00000 0.00921 D2 3.12518 0.00000 0.00000 0.00000 0.00000 3.12518 D3 -0.00784 -0.00000 -0.00000 0.00000 -0.00000 -0.00784 D4 3.14003 -0.00000 0.00000 0.00000 0.00001 3.14003 D5 -0.81323 -0.00000 -0.00001 0.00001 -0.00001 -0.81324 D6 1.73356 0.00000 -0.00001 0.00001 -0.00001 1.73356 D7 2.95456 -0.00000 -0.00002 0.00001 -0.00001 2.95455 D8 -0.00820 -0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D9 3.13399 0.00000 0.00000 -0.00000 0.00000 3.13399 D10 0.00769 0.00000 -0.00000 0.00000 0.00000 0.00769 D11 -3.13187 -0.00000 -0.00000 -0.00000 -0.00000 -3.13187 D12 -0.00009 0.00000 -0.00000 0.00000 -0.00000 -0.00009 D13 3.12650 0.00000 0.00000 0.00000 0.00000 3.12650 D14 0.00525 0.00000 0.00000 -0.00000 0.00000 0.00525 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00506 -0.00000 0.00000 -0.00000 0.00000 -0.00506 D17 3.13459 0.00000 0.00000 0.00000 0.00000 3.13459 D18 -3.12954 -0.00000 -0.00000 -0.00000 -0.00000 -3.12954 D19 0.01011 0.00000 -0.00000 0.00000 -0.00000 0.01011 D20 -0.87101 0.00000 0.00001 -0.00000 0.00001 -0.87100 D21 -3.02768 -0.00000 0.00001 -0.00000 0.00001 -3.02768 D22 1.18540 -0.00000 0.00001 -0.00000 0.00001 1.18541 D23 2.25193 0.00000 0.00001 -0.00000 0.00001 2.25194 D24 0.09525 -0.00000 0.00001 -0.00000 0.00001 0.09526 D25 -1.97485 -0.00000 0.00001 -0.00000 0.00001 -1.97484 D26 -0.00786 -0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D27 -3.12539 -0.00000 -0.00000 -0.00000 -0.00000 -3.12539 D28 0.00161 0.00000 0.00000 0.00000 0.00000 0.00162 D29 -3.14060 0.00000 -0.00000 0.00000 -0.00000 -3.14060 D30 1.14998 0.00000 0.00000 -0.00000 0.00000 1.14998 D31 -1.34989 0.00000 0.00001 -0.00001 -0.00000 -1.34989 D32 -2.65845 0.00000 0.00000 -0.00000 0.00000 -2.65845 D33 -3.01855 0.00000 0.00000 -0.00000 0.00000 -3.01855 D34 0.76476 0.00000 0.00000 -0.00001 -0.00000 0.76476 D35 -0.54380 0.00000 0.00000 -0.00000 -0.00000 -0.54380 D36 -0.92350 -0.00000 0.00000 -0.00000 0.00000 -0.92350 D37 2.85981 -0.00000 0.00000 -0.00001 -0.00000 2.85981 D38 1.55126 -0.00000 0.00000 -0.00000 -0.00000 1.55126 D39 -0.03816 -0.00000 -0.00001 0.00000 -0.00000 -0.03816 D40 -2.56369 -0.00000 -0.00000 0.00000 0.00000 -2.56369 D41 2.45035 0.00000 -0.00001 0.00001 -0.00000 2.45035 D42 -0.07518 0.00000 -0.00000 0.00000 0.00000 -0.07518 D43 0.10050 -0.00000 0.00001 -0.00000 0.00000 0.10051 D44 2.67380 -0.00000 0.00000 -0.00000 -0.00000 2.67380 D45 -2.36171 -0.00000 0.00001 -0.00000 0.00000 -2.36170 D46 0.21158 -0.00000 0.00000 -0.00000 -0.00000 0.21158 D47 -2.85276 0.00000 0.00001 -0.00001 0.00000 -2.85276 D48 0.30328 0.00000 0.00001 -0.00001 0.00000 0.30328 D49 -0.25741 0.00000 0.00000 -0.00001 -0.00000 -0.25741 D50 2.89862 -0.00000 0.00000 -0.00000 -0.00000 2.89862 D51 2.32168 0.00000 0.00001 -0.00001 -0.00000 2.32168 D52 -0.80547 0.00000 0.00001 -0.00001 -0.00000 -0.80548 D53 0.03070 0.00000 -0.00001 0.00001 0.00001 0.03071 D54 3.04230 -0.00000 -0.00001 0.00001 -0.00000 3.04230 D55 -2.52082 0.00000 -0.00000 0.00001 0.00001 -2.52081 D56 0.49078 -0.00000 -0.00000 0.00001 0.00000 0.49078 D57 1.19137 0.00000 -0.00001 0.00001 0.00001 1.19138 D58 -2.08021 -0.00000 -0.00001 0.00001 0.00000 -2.08021 D59 -0.21488 0.00000 -0.00000 0.00000 0.00000 -0.21487 D60 -2.56671 -0.00000 -0.00000 0.00000 0.00000 -2.56671 D61 2.31335 0.00000 0.00000 0.00000 0.00000 2.31336 D62 -0.03848 -0.00000 0.00000 -0.00000 0.00000 -0.03848 D63 3.13313 -0.00000 -0.00000 -0.00000 -0.00000 3.13313 D64 -0.20401 0.00000 -0.00000 0.00000 0.00000 -0.20400 D65 -0.02304 -0.00000 -0.00000 -0.00000 -0.00000 -0.02304 D66 2.92301 0.00000 -0.00000 0.00000 0.00000 2.92301 D67 -2.84901 0.00000 -0.00000 0.00000 0.00000 -2.84901 D68 0.46868 0.00000 -0.00000 0.00001 0.00000 0.46869 D69 0.48420 -0.00000 -0.00000 0.00000 -0.00000 0.48420 D70 -2.48129 -0.00000 -0.00000 0.00000 0.00000 -2.48129 D71 -0.25702 0.00000 0.00000 -0.00000 0.00000 -0.25702 D72 2.69608 -0.00000 0.00000 -0.00000 -0.00000 2.69608 D73 2.76702 -0.00000 -0.00000 -0.00001 -0.00001 2.76701 D74 -0.24008 0.00000 0.00000 -0.00000 -0.00000 -0.24008 D75 -0.09111 -0.00000 -0.00003 0.00001 -0.00002 -0.09113 D76 3.02338 -0.00000 -0.00002 0.00001 -0.00002 3.02336 D77 1.24787 -0.00000 -0.00002 0.00001 -0.00002 1.24785 D78 -1.92083 -0.00000 -0.00002 0.00001 -0.00002 -1.92084 D79 -2.68772 -0.00000 -0.00002 0.00001 -0.00001 -2.68773 D80 0.42677 -0.00000 -0.00002 0.00001 -0.00001 0.42676 D81 0.00534 0.00000 0.00000 -0.00000 -0.00000 0.00534 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D83 3.13998 -0.00000 -0.00000 -0.00000 -0.00001 3.13997 D84 -0.00094 0.00000 -0.00000 -0.00000 -0.00000 -0.00094 D85 3.14125 -0.00000 -0.00002 -0.00004 -0.00006 3.14119 D86 -0.00036 -0.00000 -0.00002 -0.00004 -0.00006 -0.00041 D87 -0.00105 -0.00000 -0.00002 -0.00004 -0.00006 -0.00111 D88 3.14053 -0.00000 -0.00002 -0.00004 -0.00006 3.14047 D89 -3.14150 -0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D90 0.00025 -0.00000 -0.00000 -0.00000 -0.00001 0.00025 D91 0.00010 0.00000 -0.00000 -0.00000 -0.00000 0.00010 D92 -3.14133 -0.00000 -0.00000 -0.00001 -0.00001 -3.14134 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00015 D96 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D98 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14120 -0.00000 0.00000 0.00000 0.00001 3.14121 D100 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14127 0.00000 0.00000 -0.00000 0.00000 -3.14127 D103 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D104 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D105 0.00013 0.00000 -0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000245 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.865443D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733013 5.276211 7.319075 2 9 0 -1.124215 7.878399 3.771804 3 9 0 3.834141 9.718474 3.960912 4 8 0 3.139146 5.677427 4.877610 5 1 0 3.376327 5.429709 3.957940 6 7 0 5.318610 7.406526 0.969542 7 7 0 4.495090 6.001977 2.519039 8 7 0 4.997054 7.113104 3.110126 9 7 0 2.016968 7.547544 8.471805 10 7 0 -0.448138 9.374182 15.437718 11 6 0 4.708254 6.228167 1.237135 12 6 0 5.478257 7.936431 2.169354 13 6 0 4.934062 7.260096 4.554957 14 6 0 3.530431 6.987306 5.059258 15 6 0 2.380810 8.044515 4.920496 16 6 0 1.044591 7.520264 4.566454 17 6 0 0.090857 8.347819 4.105454 18 6 0 0.283456 9.778352 4.193796 19 6 0 1.558924 10.217525 4.182580 20 6 0 2.589591 9.395873 4.384304 21 6 0 3.039587 7.615155 6.291356 22 6 0 2.290491 6.927911 7.363243 23 6 0 1.090026 5.482129 8.895556 24 6 0 1.333206 6.743670 9.357345 25 6 0 0.942606 7.293542 10.668630 26 6 0 0.246614 6.522443 11.606407 27 6 0 -0.113204 7.052130 12.832579 28 6 0 0.221100 8.374177 13.142841 29 6 0 0.916109 9.154763 12.215184 30 6 0 1.270799 8.614319 10.991118 31 6 0 -0.149281 8.927527 14.412513 32 1 0 4.413402 5.519014 0.476979 33 1 0 5.925085 8.892322 2.399082 34 1 0 0.837688 6.466679 4.694721 35 1 0 -0.579343 10.398578 4.430587 36 1 0 3.646638 8.420322 6.691222 37 1 0 0.580452 4.667280 9.387235 38 1 0 -0.020306 5.496203 11.383051 39 1 0 -0.652166 6.446684 13.551881 40 1 0 1.175035 10.179327 12.455929 41 1 0 1.809092 9.212588 10.267131 42 1 0 5.278730 8.256714 4.810832 43 1 0 5.595411 6.522620 5.016217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245785 0.000000 3 F 5.951949 5.292157 0.000000 4 O 2.845863 4.923752 4.201597 0.000000 5 H 3.744498 5.126949 4.313132 0.981535 0.000000 6 N 7.596796 7.041685 4.061655 4.797170 4.075634 7 N 5.585351 6.055325 4.040816 2.739849 1.910382 8 N 5.634127 6.204307 2.977273 2.938875 2.485832 9 N 2.562884 5.662729 5.325713 4.204148 5.167984 10 N 9.352174 11.780832 12.254531 11.749489 12.726771 11 C 6.837271 6.570046 4.512790 4.002309 3.132786 12 C 6.900960 6.794398 3.014710 4.231925 3.728378 13 C 4.671495 6.139897 2.757959 2.414678 2.476547 14 C 3.356386 4.910938 2.959371 1.379088 1.913834 15 C 3.719722 3.692192 2.415598 2.485965 2.958848 16 C 3.617544 2.337401 3.602832 2.807139 3.190251 17 C 4.739073 1.344647 3.988955 4.125444 4.396754 18 C 5.669027 2.401965 3.558818 5.043824 5.341552 19 C 5.855296 3.583222 2.339830 4.857228 5.126071 20 C 5.130129 4.058354 1.353601 3.791069 4.065858 21 C 2.869496 4.873878 3.238245 2.400704 3.214716 22 C 1.743802 5.045996 4.663256 2.909003 3.875531 23 C 1.714972 6.074356 7.058860 4.514524 5.441504 24 C 2.543193 6.206834 6.650235 4.946344 5.920676 25 C 3.989221 7.223573 7.696411 6.400978 7.377684 26 C 4.705708 8.068382 9.029870 7.372754 8.335959 27 C 6.079567 9.154371 10.069628 8.703398 9.673071 28 C 6.767535 9.480084 9.958364 9.170687 10.148288 29 C 6.299396 8.779675 8.773009 8.418655 9.386734 30 C 4.984025 7.641739 7.563973 7.034987 8.002536 31 C 8.197073 10.736659 11.212904 10.596758 11.574227 32 H 7.352395 6.862053 5.487148 4.584144 3.633262 33 H 7.406488 7.252933 2.737496 4.923424 4.573390 34 H 3.017624 2.587236 4.482340 2.439893 2.839514 35 H 6.318940 2.661238 4.490209 6.026298 6.368704 36 H 3.733845 5.619406 3.029018 3.327192 4.060500 37 H 2.444684 6.689562 8.096050 5.282427 6.154304 38 H 4.431527 8.051369 9.368697 7.234345 8.165403 39 H 6.775467 9.895582 11.082339 9.497830 10.454984 40 H 7.123142 9.273340 8.913391 9.030823 9.981000 41 H 4.918525 7.250767 6.642676 6.581288 7.521455 42 H 5.267522 6.497723 2.223948 3.351865 3.512623 43 H 4.666349 6.967071 3.798582 2.601308 2.690490 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197846 6.630633 6.149574 0.000000 10 N 15.698891 14.237259 13.664996 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830979 15.431862 12 C 1.321300 2.197955 1.339581 7.200879 14.602698 13 C 3.608950 2.433212 1.453655 4.892215 12.323633 14 C 4.483203 2.890355 2.442524 3.774906 11.368316 15 C 4.964649 3.795936 3.315071 3.604325 10.971916 16 C 5.587302 4.289877 4.231859 4.024678 11.128776 17 C 6.168418 5.236120 5.156159 4.838943 11.391406 18 C 6.432274 5.899464 5.522309 5.126688 11.274945 19 C 5.688636 5.399934 4.754822 5.073071 11.463754 20 C 4.802671 4.316094 3.553933 4.522376 11.463256 21 C 5.793028 4.353298 3.768813 2.409291 9.945569 22 C 7.090697 5.402214 5.044679 1.299104 8.870258 23 C 9.187270 7.247391 7.169111 2.303199 7.766203 24 C 9.310105 7.570340 7.251759 1.377652 6.860300 25 C 10.641169 8.983546 8.579165 2.458619 5.385856 26 C 11.817344 10.044933 9.752043 3.743088 4.826391 27 C 13.052274 11.344968 10.983831 4.878465 3.505832 28 C 13.232920 11.694421 11.182818 5.072183 2.591206 29 C 12.202574 10.805757 10.184526 4.219944 3.506286 30 C 10.875455 9.433796 8.845827 2.835792 4.827462 31 C 14.591941 13.098998 12.550731 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589242 16.196315 33 H 2.149183 3.226976 2.128954 7.345732 14.520888 34 H 5.902451 4.280902 4.497680 4.101870 11.203522 35 H 7.464387 6.980973 6.605616 5.585756 11.055476 36 H 6.046560 4.896465 4.044340 2.566719 9.704548 37 H 10.040476 8.017351 8.055465 3.346268 7.734421 38 H 11.857256 9.960688 9.809667 4.102906 5.626907 39 H 13.960183 12.182594 11.890671 5.843230 3.488303 40 H 12.521770 11.278953 10.552421 4.848543 3.489128 41 H 10.100680 8.806562 8.111329 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954265 12.123385 43 H 4.151323 2.778070 2.083239 5.079057 12.379967 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070895 3.611982 1.516217 0.000000 15 C 4.720516 4.144230 2.695928 1.567984 0.000000 16 C 5.116279 5.057339 3.898180 2.589653 1.478400 17 C 5.834428 5.739495 4.984158 3.819870 2.449525 18 C 6.397226 5.871712 5.300961 4.368273 2.816590 19 C 5.874429 4.961617 4.502955 3.884548 2.437619 20 C 4.942446 3.921781 3.176037 2.672440 1.468761 21 C 5.500303 4.800128 2.594259 1.467374 1.580378 22 C 6.623022 6.177010 3.871083 2.617121 2.687374 23 C 8.502915 8.397736 6.064534 4.789396 4.902351 24 C 8.808775 8.382801 6.024599 4.833291 4.740813 25 C 10.211181 9.655212 7.301358 6.185116 5.972724 26 C 11.292238 10.882436 8.499367 7.339257 7.181427 27 C 12.584900 12.072730 9.697276 8.585150 8.354998 28 C 12.902936 12.175662 9.859256 8.844173 8.507643 29 C 11.977600 11.100281 8.855099 7.920847 7.522664 30 C 10.613671 9.797233 7.528452 6.552867 6.197520 31 C 14.299398 13.510974 11.215708 10.236606 9.863035 32 H 1.080589 3.137188 4.464567 4.892117 5.500402 33 H 3.150956 1.079889 2.879945 4.054626 4.431500 34 H 5.195486 5.483842 4.174844 2.766731 2.218505 35 H 7.453131 6.918805 6.345327 5.377941 3.813677 36 H 5.973243 4.902680 2.750856 2.174935 2.208851 37 H 9.268185 9.315237 7.001966 5.728549 5.882071 38 H 11.217605 11.003687 8.618581 7.404153 7.350093 39 H 13.432603 13.013968 10.621310 9.482142 9.287239 40 H 12.407927 11.373739 9.223749 8.393308 7.924271 41 H 9.942472 8.981389 6.797543 5.919191 5.502524 42 H 4.148706 2.668296 1.085134 2.174779 2.907748 43 H 3.892970 3.180757 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344238 0.000000 18 C 2.411879 1.446141 0.000000 19 C 2.772565 2.378438 1.349006 0.000000 20 C 2.436824 2.723940 2.345388 1.333446 0.000000 21 C 2.638997 3.742990 4.083557 3.662189 2.647697 22 C 3.118523 4.179440 4.711539 4.633937 3.879997 23 C 4.785100 5.670590 6.419863 6.697461 6.157717 24 C 4.861999 5.630194 6.080585 6.236731 5.774411 25 C 6.107238 6.701660 6.966508 7.141314 6.828258 26 C 7.154953 7.721434 8.096240 8.395772 8.118184 27 C 8.359933 8.825144 9.067426 9.361529 9.174508 28 C 8.658044 9.038364 9.058753 9.245214 9.130476 29 C 7.822479 8.191454 8.070427 8.128062 8.011327 30 C 6.521077 6.991113 6.966593 7.000677 6.782333 31 C 10.017515 10.326141 10.263204 10.451487 10.406044 32 H 5.663717 6.312873 7.000939 6.629897 5.798578 33 H 5.513553 6.102984 5.986153 4.899019 3.914101 34 H 1.081342 2.108004 3.394889 3.853740 3.427200 35 H 3.307615 2.181855 1.088657 2.160202 3.324109 36 H 3.477844 4.397162 4.403678 3.725825 2.718625 37 H 5.620932 6.456259 7.292673 7.671444 7.171161 38 H 7.190051 7.817128 8.373438 8.753949 8.426236 39 H 9.207033 9.664438 9.977432 10.338856 10.161258 40 H 8.326551 8.617441 8.319768 8.282338 8.232004 41 H 5.995511 6.454953 6.287532 6.172053 5.937207 42 H 4.304650 5.236400 5.258220 4.251640 2.951454 43 H 4.680550 5.870346 6.284349 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447337 6.306966 5.211372 4.269111 2.794650 29 C 6.478526 5.512633 4.953627 3.762258 2.420057 30 C 5.120030 4.128586 3.772886 2.484439 1.398628 31 C 8.822947 7.722898 6.621440 5.702782 4.228332 32 H 6.331521 7.342505 9.050891 9.478834 10.911696 33 H 5.010693 6.458489 8.787001 8.609267 9.786041 34 H 2.952389 3.073171 4.322040 4.697055 6.031774 35 H 4.930169 5.374193 6.847935 6.425663 7.132374 36 H 1.084756 2.125568 4.475303 3.907857 4.939757 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228584 6.869501 5.064283 4.650165 3.402000 40 H 6.932063 6.144216 5.894671 4.629252 3.402384 41 H 4.457881 3.726132 4.039133 2.673899 2.143534 42 H 2.759947 4.148505 6.475225 6.207032 7.351426 43 H 3.058079 4.073732 6.035759 6.087746 7.361568 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397462 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433683 2.452539 3.717616 32 H 11.926154 13.247697 13.643732 12.776353 11.401929 33 H 11.074122 12.194470 12.175067 11.023365 9.775620 34 H 6.937137 8.214115 8.682710 7.986821 6.666675 35 H 8.197501 9.055908 8.980105 8.023927 7.046076 36 H 6.270658 7.329709 7.304781 6.205591 4.916437 37 H 2.911666 4.247242 5.289121 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144392 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631901 9.740246 9.747604 8.640797 7.374776 43 H 8.487652 9.693513 9.917333 8.980489 7.666611 31 32 33 34 35 31 C 0.000000 32 H 15.054406 0.000000 33 H 13.461860 4.166399 0.000000 34 H 10.073002 5.610093 6.085664 0.000000 35 H 10.098901 8.023009 6.978782 4.187789 0.000000 36 H 8.618852 6.900893 4.882270 3.961431 5.184871 37 H 6.628396 9.737023 9.759629 5.032265 7.665590 38 H 4.579111 11.772880 11.295707 6.812616 8.525407 39 H 2.673605 14.052530 13.176733 8.981611 9.940864 40 H 2.673769 13.255217 11.196406 8.610104 8.217787 41 H 4.593547 10.782949 8.885390 6.287718 6.416887 42 H 11.050139 5.198661 2.576492 4.789630 6.248935 43 H 11.272775 4.796775 3.545923 4.768901 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634019 2.243057 0.000000 39 H 8.333283 4.693602 2.450813 0.000000 40 H 6.514198 6.336645 4.950915 4.297953 0.000000 41 H 4.097730 4.789947 4.289929 4.949505 2.475368 42 H 2.495266 7.476718 8.882244 10.717167 8.887309 43 H 3.194468 6.906367 8.551397 10.578069 9.394708 41 42 43 41 H 0.000000 42 H 6.536305 0.000000 43 H 7.010296 1.774698 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): 0.3202116 0.0637647 0.0616383 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 2859.4095357098 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000036 -0.000032 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 576. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3426 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 576. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3308 1211. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000000962 0.000000136 -0.000000500 2 9 0.000000684 0.000001956 -0.000000459 3 9 0.000001285 -0.000000112 0.000000674 4 8 -0.000000464 0.000000032 -0.000000127 5 1 -0.000000377 0.000000094 -0.000000240 6 7 0.000000848 -0.000000179 0.000000602 7 7 0.000000103 -0.000000120 0.000000036 8 7 0.000000434 -0.000000415 0.000000436 9 7 -0.000000287 -0.000000207 -0.000000113 10 7 -0.000000670 -0.000000560 -0.000000035 11 6 0.000000348 0.000000075 0.000000046 12 6 0.000000898 -0.000000375 0.000000488 13 6 0.000000290 -0.000000676 0.000000371 14 6 0.000000047 -0.000000236 0.000000095 15 6 0.000000480 0.000000352 0.000000067 16 6 0.000000333 0.000000884 -0.000000194 17 6 0.000000659 0.000001373 -0.000000194 18 6 0.000001328 0.000001215 0.000000131 19 6 0.000001581 0.000000759 0.000000430 20 6 0.000001102 0.000000327 0.000000400 21 6 0.000000154 -0.000000261 0.000000142 22 6 -0.000000386 -0.000000142 -0.000000080 23 6 -0.000001234 0.000000012 -0.000000606 24 6 -0.000000676 -0.000000163 -0.000000257 25 6 -0.000000732 -0.000000231 -0.000000255 26 6 -0.000001186 -0.000000139 -0.000000462 27 6 -0.000001163 -0.000000209 -0.000000480 28 6 -0.000000683 -0.000000397 -0.000000163 29 6 -0.000000233 -0.000000543 0.000000095 30 6 -0.000000255 -0.000000343 0.000000067 31 6 -0.000000624 -0.000000515 -0.000000190 32 1 0.000000193 0.000000308 -0.000000023 33 1 0.000001255 -0.000000668 0.000000859 34 1 -0.000000091 0.000000935 -0.000000412 35 1 0.000001497 0.000001575 0.000000074 36 1 0.000000405 -0.000000580 0.000000408 37 1 -0.000001577 0.000000175 -0.000000800 38 1 -0.000001531 0.000000014 -0.000000736 39 1 -0.000001506 -0.000000139 -0.000000665 40 1 0.000000146 -0.000000643 0.000000329 41 1 0.000000108 -0.000000496 0.000000254 42 1 0.000000618 -0.000000854 0.000000629 43 1 -0.000000158 -0.000001015 0.000000358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001956 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000093 RMS 0.000000025 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 25 26 28 39 42 DE= -1.50D-11 DEPred=-1.87D-11 R= 8.04D-01 Trust test= 8.04D-01 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 -1 0 0 -1 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 1 0 ITU= 1 0 Eigenvalues --- 0.00050 0.00205 0.00238 0.00357 0.00946 Eigenvalues --- 0.01194 0.01503 0.01555 0.01594 0.01821 Eigenvalues --- 0.01855 0.01927 0.01965 0.02030 0.02114 Eigenvalues --- 0.02129 0.02158 0.02171 0.02187 0.02213 Eigenvalues --- 0.02219 0.02234 0.02241 0.02288 0.02409 Eigenvalues --- 0.02480 0.02548 0.02568 0.02611 0.02733 Eigenvalues --- 0.02838 0.03564 0.04091 0.05241 0.05495 Eigenvalues --- 0.05673 0.05833 0.06265 0.06565 0.07477 Eigenvalues --- 0.07708 0.08424 0.09163 0.10093 0.12442 Eigenvalues --- 0.13010 0.14195 0.15760 0.15881 0.15943 Eigenvalues --- 0.16000 0.16003 0.16012 0.16017 0.16125 Eigenvalues --- 0.16562 0.17732 0.19950 0.20239 0.21206 Eigenvalues --- 0.21989 0.22317 0.22809 0.22908 0.23973 Eigenvalues --- 0.24110 0.24271 0.24380 0.24498 0.24989 Eigenvalues --- 0.25115 0.25802 0.25970 0.26575 0.27533 Eigenvalues --- 0.29235 0.29871 0.30766 0.31898 0.32241 Eigenvalues --- 0.33277 0.34045 0.34443 0.34838 0.35003 Eigenvalues --- 0.35223 0.35304 0.35363 0.35428 0.35456 Eigenvalues --- 0.35477 0.35581 0.35635 0.35838 0.35854 Eigenvalues --- 0.36007 0.36213 0.36769 0.40443 0.42244 Eigenvalues --- 0.42739 0.43284 0.44128 0.46030 0.46373 Eigenvalues --- 0.46931 0.47959 0.48253 0.49224 0.49794 Eigenvalues --- 0.50744 0.51812 0.52009 0.52788 0.53711 Eigenvalues --- 0.54422 0.56166 0.56751 0.58825 0.60958 Eigenvalues --- 0.65041 0.67045 1.36024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-1.26820208D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49439 0.50561 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001936 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.24083 -0.00000 -0.00000 0.00000 -0.00000 3.24083 R3 2.54102 -0.00000 0.00000 -0.00000 -0.00000 2.54101 R4 2.55794 -0.00000 -0.00000 0.00000 0.00000 2.55794 R5 1.85483 0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60610 -0.00000 -0.00000 0.00000 -0.00000 2.60610 R7 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49689 -0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56053 0.00000 -0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 -0.00000 0.00000 0.00000 2.49263 R11 2.53144 0.00000 -0.00000 0.00000 0.00000 2.53144 R12 2.74701 0.00000 -0.00000 0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 -0.00000 0.00000 0.00000 2.45495 R14 2.60338 0.00000 -0.00000 0.00000 0.00000 2.60338 R15 2.18740 0.00000 -0.00000 0.00000 0.00000 2.18740 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 0.00000 -0.00000 2.04069 R18 2.86523 0.00000 -0.00000 0.00000 0.00000 2.86524 R19 2.05061 0.00000 -0.00000 -0.00000 -0.00000 2.05061 R20 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96306 0.00000 0.00000 -0.00000 0.00000 2.96306 R22 2.77293 -0.00000 -0.00000 0.00000 -0.00000 2.77293 R23 2.79377 0.00000 -0.00000 0.00000 -0.00000 2.79377 R24 2.77556 -0.00000 -0.00000 0.00000 -0.00000 2.77556 R25 2.98648 0.00000 0.00000 -0.00000 -0.00000 2.98648 R26 2.54024 0.00000 -0.00000 0.00000 0.00000 2.54024 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73281 -0.00000 -0.00000 0.00000 -0.00000 2.73281 R29 2.54925 0.00000 0.00000 -0.00000 0.00000 2.54925 R30 2.05726 0.00000 0.00000 -0.00000 0.00000 2.05726 R31 2.51985 -0.00000 0.00000 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1.79678 0.00000 -0.00000 0.00000 0.00000 1.79678 A4 1.79616 0.00000 -0.00000 0.00000 0.00000 1.79616 A5 1.90786 -0.00000 0.00000 -0.00000 -0.00000 1.90786 A6 2.09492 0.00000 -0.00000 0.00000 -0.00000 2.09492 A7 2.28028 0.00000 0.00000 -0.00000 0.00000 2.28028 A8 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A9 1.99789 -0.00000 0.00000 -0.00000 -0.00000 1.99789 A10 2.15941 0.00000 -0.00000 0.00000 0.00000 2.15941 A11 2.12589 0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 0.00000 -0.00000 0.00000 0.00000 2.21201 A14 2.14513 -0.00000 -0.00000 0.00000 -0.00000 2.14513 A15 1.93105 0.00000 -0.00000 0.00000 0.00000 1.93105 A16 1.88965 -0.00000 0.00000 -0.00000 0.00000 1.88965 A17 1.90190 0.00000 -0.00000 0.00000 -0.00000 1.90190 A18 1.96151 0.00000 -0.00000 0.00000 0.00000 1.96151 A19 1.87389 -0.00000 0.00000 -0.00000 -0.00000 1.87389 A20 1.90506 0.00000 -0.00000 0.00000 0.00000 1.90506 A21 1.97114 -0.00000 -0.00000 0.00000 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0.00000 2.12019 A59 2.08866 0.00000 -0.00000 0.00000 0.00000 2.08866 A60 2.07433 -0.00000 -0.00000 0.00000 -0.00000 2.07433 A61 2.10874 -0.00000 0.00000 -0.00000 0.00000 2.10874 A62 2.10157 0.00000 0.00000 -0.00000 -0.00000 2.10157 A63 2.07288 0.00000 -0.00000 0.00000 -0.00000 2.07288 A64 2.09030 -0.00000 0.00000 -0.00000 0.00000 2.09030 A65 2.09876 -0.00000 -0.00000 0.00000 -0.00000 2.09876 A66 2.09412 0.00000 0.00000 -0.00000 0.00000 2.09412 A67 2.09399 0.00000 -0.00000 0.00000 -0.00000 2.09399 A68 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09528 -0.00000 0.00000 0.00000 0.00000 2.09528 A70 2.09018 0.00000 0.00000 0.00000 0.00000 2.09018 A71 2.09368 0.00000 0.00000 -0.00000 0.00000 2.09368 A72 2.09932 -0.00000 -0.00000 0.00000 -0.00000 2.09932 A73 2.10883 -0.00000 0.00000 -0.00000 -0.00000 2.10883 A74 2.07645 0.00000 0.00000 -0.00000 0.00000 2.07645 A75 2.09791 0.00000 -0.00000 0.00000 -0.00000 2.09791 A76 3.14156 -0.00000 -0.00000 0.00000 -0.00000 3.14156 A77 3.14184 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0.00000 -0.92350 D37 2.85981 -0.00000 0.00000 -0.00000 0.00000 2.85981 D38 1.55126 -0.00000 0.00000 0.00000 0.00000 1.55126 D39 -0.03816 -0.00000 0.00000 -0.00000 -0.00000 -0.03816 D40 -2.56369 -0.00000 -0.00000 0.00000 0.00000 -2.56369 D41 2.45035 0.00000 0.00000 -0.00000 -0.00000 2.45035 D42 -0.07518 -0.00000 -0.00000 0.00000 -0.00000 -0.07518 D43 0.10051 0.00000 -0.00000 0.00000 0.00000 0.10051 D44 2.67380 -0.00000 0.00000 -0.00000 -0.00000 2.67379 D45 -2.36170 0.00000 -0.00000 0.00000 -0.00000 -2.36170 D46 0.21158 0.00000 0.00000 -0.00000 -0.00000 0.21158 D47 -2.85276 -0.00000 -0.00000 0.00000 0.00000 -2.85276 D48 0.30328 -0.00000 -0.00000 0.00000 0.00000 0.30328 D49 -0.25741 0.00000 0.00000 -0.00000 0.00000 -0.25741 D50 2.89862 0.00000 0.00000 -0.00000 0.00000 2.89862 D51 2.32168 0.00000 0.00000 0.00000 0.00000 2.32168 D52 -0.80548 0.00000 0.00000 0.00000 0.00000 -0.80547 D53 0.03071 0.00000 -0.00000 0.00000 -0.00000 0.03071 D54 3.04230 0.00000 0.00000 -0.00000 -0.00000 3.04230 D55 -2.52081 -0.00000 -0.00000 0.00000 -0.00000 -2.52081 D56 0.49078 0.00000 -0.00000 -0.00000 -0.00000 0.49078 D57 1.19138 0.00000 -0.00000 0.00000 -0.00000 1.19138 D58 -2.08021 0.00000 -0.00000 -0.00000 -0.00000 -2.08021 D59 -0.21487 0.00000 -0.00000 0.00000 -0.00000 -0.21488 D60 -2.56671 0.00000 -0.00000 -0.00000 -0.00000 -2.56671 D61 2.31336 0.00000 -0.00000 0.00000 -0.00000 2.31336 D62 -0.03848 0.00000 -0.00000 0.00000 -0.00000 -0.03848 D63 3.13313 -0.00000 0.00000 -0.00000 -0.00000 3.13313 D64 -0.20400 0.00000 -0.00000 0.00000 -0.00000 -0.20400 D65 -0.02304 -0.00000 0.00000 -0.00000 -0.00000 -0.02304 D66 2.92301 -0.00000 -0.00000 0.00000 0.00000 2.92301 D67 -2.84901 0.00000 -0.00000 0.00000 -0.00000 -2.84901 D68 0.46869 -0.00000 -0.00000 0.00000 -0.00000 0.46869 D69 0.48420 -0.00000 0.00000 -0.00000 -0.00000 0.48420 D70 -2.48129 -0.00000 -0.00000 0.00000 -0.00000 -2.48129 D71 -0.25702 0.00000 -0.00000 0.00000 0.00000 -0.25702 D72 2.69608 0.00000 0.00000 -0.00000 0.00000 2.69608 D73 2.76701 -0.00000 0.00000 -0.00000 -0.00000 2.76701 D74 -0.24008 -0.00000 0.00000 -0.00000 0.00000 -0.24008 D75 -0.09113 0.00000 0.00001 -0.00001 -0.00000 -0.09113 D76 3.02336 0.00000 0.00001 -0.00001 -0.00000 3.02336 D77 1.24785 0.00000 0.00001 -0.00001 -0.00000 1.24785 D78 -1.92084 0.00000 0.00001 -0.00001 -0.00000 -1.92085 D79 -2.68773 0.00000 0.00001 -0.00001 -0.00000 -2.68774 D80 0.42676 0.00000 0.00001 -0.00001 -0.00000 0.42675 D81 0.00534 0.00000 0.00000 0.00000 0.00000 0.00534 D82 -3.13558 0.00000 -0.00000 0.00000 -0.00000 -3.13558 D83 3.13997 0.00000 0.00000 0.00000 0.00000 3.13998 D84 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D85 3.14119 0.00000 0.00003 0.00000 0.00003 3.14122 D86 -0.00041 0.00000 0.00003 0.00000 0.00003 -0.00038 D87 -0.00111 0.00000 0.00003 0.00000 0.00004 -0.00108 D88 3.14047 0.00000 0.00003 0.00000 0.00004 3.14050 D89 -3.14151 -0.00000 0.00000 -0.00000 0.00000 -3.14150 D90 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D91 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D92 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14133 D93 -3.14144 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D94 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 D95 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D96 -3.14151 0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00023 0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 D100 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D101 0.00012 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 0.00000 0.00000 -3.14127 D103 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D104 0.00019 -0.00000 -0.00000 0.00000 -0.00000 0.00019 D105 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 0.00000 -0.00000 0.00000 3.14151 D108 -0.00022 -0.00000 0.00000 -0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 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=-1.095268D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732999 5.276213 7.319070 2 9 0 -1.124211 7.878415 3.771799 3 9 0 3.834151 9.718472 3.960917 4 8 0 3.139139 5.677426 4.877608 5 1 0 3.376321 5.429708 3.957938 6 7 0 5.318612 7.406523 0.969545 7 7 0 4.495087 6.001974 2.519039 8 7 0 4.997054 7.113098 3.110128 9 7 0 2.016966 7.547542 8.471806 10 7 0 -0.448136 9.374180 15.437720 11 6 0 4.708253 6.228165 1.237135 12 6 0 5.478260 7.936425 2.169357 13 6 0 4.934062 7.260089 4.554959 14 6 0 3.530429 6.987304 5.059258 15 6 0 2.380812 8.044517 4.920496 16 6 0 1.044591 7.520272 4.566452 17 6 0 0.090861 8.347831 4.105452 18 6 0 0.283465 9.778363 4.193794 19 6 0 1.558935 10.217531 4.182582 20 6 0 2.589599 9.395875 4.384307 21 6 0 3.039587 7.615153 6.291356 22 6 0 2.290487 6.927910 7.363242 23 6 0 1.090013 5.482132 8.895552 24 6 0 1.333201 6.743670 9.357344 25 6 0 0.942605 7.293541 10.668630 26 6 0 0.246645 6.522431 11.606421 27 6 0 -0.113173 7.052118 12.832594 28 6 0 0.221101 8.374176 13.142842 29 6 0 0.916079 9.154773 12.215171 30 6 0 1.270768 8.614328 10.991105 31 6 0 -0.149280 8.927526 14.412514 32 1 0 4.413399 5.519014 0.476978 33 1 0 5.925091 8.892315 2.399087 34 1 0 0.837685 6.466688 4.694718 35 1 0 -0.579332 10.398592 4.430583 36 1 0 3.646641 8.420316 6.691224 37 1 0 0.580433 4.667285 9.387228 38 1 0 -0.020249 5.496181 11.383078 39 1 0 -0.652110 6.446663 13.551907 40 1 0 1.174981 10.179345 12.455905 41 1 0 1.809037 9.212606 10.267107 42 1 0 5.278734 8.256705 4.810836 43 1 0 5.595407 6.522609 5.016218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245783 0.000000 3 F 5.951949 5.292157 0.000000 4 O 2.845864 4.923751 4.201596 0.000000 5 H 3.744499 5.126948 4.313132 0.981535 0.000000 6 N 7.596796 7.041682 4.061655 4.797169 4.075633 7 N 5.585352 6.055324 4.040817 2.739849 1.910382 8 N 5.634128 6.204306 2.977274 2.938875 2.485832 9 N 2.562884 5.662732 5.325712 4.204149 5.167984 10 N 9.352174 11.780836 12.254531 11.749490 12.726772 11 C 6.837272 6.570045 4.512791 4.002309 3.132786 12 C 6.900960 6.794395 3.014709 4.231925 3.728378 13 C 4.671496 6.139897 2.757959 2.414678 2.476547 14 C 3.356387 4.910937 2.959371 1.379088 1.913834 15 C 3.719721 3.692192 2.415597 2.485965 2.958848 16 C 3.617542 2.337401 3.602832 2.807139 3.190251 17 C 4.739071 1.344647 3.988955 4.125444 4.396754 18 C 5.669025 2.401965 3.558818 5.043823 5.341552 19 C 5.855295 3.583222 2.339830 4.857228 5.126071 20 C 5.130128 4.058354 1.353601 3.791069 4.065858 21 C 2.869496 4.873878 3.238245 2.400704 3.214716 22 C 1.743802 5.045997 4.663255 2.909003 3.875531 23 C 1.714972 6.074357 7.058859 4.514525 5.441505 24 C 2.543193 6.206838 6.650235 4.946345 5.920677 25 C 3.989221 7.223578 7.696411 6.400979 7.377684 26 C 4.705708 8.068411 9.029874 7.372753 8.335959 27 C 6.079567 9.154397 10.069631 8.703397 9.673071 28 C 6.767535 9.480089 9.958364 9.170687 10.148289 29 C 6.299396 8.779659 8.773005 8.418656 9.386735 30 C 4.984026 7.641719 7.563968 7.034988 8.002537 31 C 8.197073 10.736664 11.212904 10.596759 11.574228 32 H 7.352395 6.862051 5.487149 4.584144 3.633262 33 H 7.406488 7.252930 2.737494 4.923424 4.573390 34 H 3.017621 2.587236 4.482340 2.439892 2.839515 35 H 6.318940 2.661237 4.490209 6.026298 6.368704 36 H 3.733845 5.619407 3.029017 3.327192 4.060500 37 H 2.444684 6.689560 8.096049 5.282427 6.154305 38 H 4.431526 8.051419 9.368704 7.234344 8.165403 39 H 6.775467 9.895621 11.082345 9.497829 10.454984 40 H 7.123143 9.273309 8.913384 9.030824 9.981001 41 H 4.918526 7.250727 6.642667 6.581290 7.521456 42 H 5.267523 6.497723 2.223948 3.351865 3.512623 43 H 4.666350 6.967070 3.798582 2.601307 2.690490 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197845 6.630633 6.149574 0.000000 10 N 15.698890 14.237259 13.664996 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830979 15.431862 12 C 1.321300 2.197955 1.339581 7.200878 14.602697 13 C 3.608950 2.433212 1.453655 4.892214 12.323633 14 C 4.483202 2.890356 2.442525 3.774906 11.368316 15 C 4.964648 3.795938 3.315072 3.604326 10.971916 16 C 5.587301 4.289877 4.231859 4.024679 11.128777 17 C 6.168416 5.236120 5.156158 4.838945 11.391410 18 C 6.432271 5.899464 5.522308 5.126692 11.274949 19 C 5.688633 5.399934 4.754822 5.073074 11.463756 20 C 4.802670 4.316095 3.553934 4.522377 11.463256 21 C 5.793027 4.353298 3.768813 2.409291 9.945570 22 C 7.090697 5.402215 5.044679 1.299104 8.870258 23 C 9.187269 7.247391 7.169111 2.303199 7.766203 24 C 9.310105 7.570340 7.251759 1.377652 6.860300 25 C 10.641168 8.983547 8.579165 2.458619 5.385856 26 C 11.817344 10.044932 9.752040 3.743088 4.826390 27 C 13.052273 11.344968 10.983829 4.878465 3.505831 28 C 13.232919 11.694422 11.182818 5.072183 2.591206 29 C 12.202573 10.805759 10.184528 4.219944 3.506286 30 C 10.875454 9.433798 8.845830 2.835792 4.827462 31 C 14.591941 13.098998 12.550731 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589242 16.196315 33 H 2.149183 3.226976 2.128954 7.345731 14.520887 34 H 5.902450 4.280903 4.497681 4.101870 11.203523 35 H 7.464383 6.980973 6.605616 5.585761 11.055482 36 H 6.046559 4.896465 4.044340 2.566718 9.704548 37 H 10.040476 8.017352 8.055466 3.346268 7.734421 38 H 11.857256 9.960687 9.809662 4.102906 5.626907 39 H 13.960183 12.182593 11.890667 5.843230 3.488302 40 H 12.521769 11.278956 10.552425 4.848543 3.489129 41 H 10.100679 8.806565 8.111334 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954264 12.123384 43 H 4.151324 2.778070 2.083239 5.079056 12.379967 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481926 2.538638 0.000000 14 C 4.070896 3.611981 1.516217 0.000000 15 C 4.720516 4.144229 2.695929 1.567984 0.000000 16 C 5.116279 5.057338 3.898180 2.589653 1.478400 17 C 5.834426 5.739493 4.984158 3.819870 2.449525 18 C 6.397224 5.871709 5.300961 4.368273 2.816590 19 C 5.874428 4.961615 4.502956 3.884549 2.437620 20 C 4.942446 3.921780 3.176037 2.672440 1.468761 21 C 5.500303 4.800127 2.594259 1.467374 1.580378 22 C 6.623023 6.177009 3.871083 2.617121 2.687374 23 C 8.502916 8.397736 6.064535 4.789396 4.902351 24 C 8.808775 8.382800 6.024598 4.833291 4.740813 25 C 10.211182 9.655212 7.301357 6.185116 5.972725 26 C 11.292238 10.882434 8.499361 7.339257 7.181435 27 C 12.584901 12.072728 9.697271 8.585149 8.355005 28 C 12.902936 12.175661 9.859256 8.844173 8.507643 29 C 11.977600 11.100282 8.855104 7.920848 7.522658 30 C 10.613671 9.797233 7.528457 6.552868 6.197513 31 C 14.299399 13.510973 11.215708 10.236606 9.863036 32 H 1.080589 3.137188 4.464567 4.892117 5.500403 33 H 3.150956 1.079889 2.879946 4.054625 4.431499 34 H 5.195486 5.483842 4.174844 2.766731 2.218505 35 H 7.453129 6.918802 6.345328 5.377941 3.813677 36 H 5.973243 4.902679 2.750856 2.174935 2.208852 37 H 9.268186 9.315238 7.001967 5.728550 5.882070 38 H 11.217606 11.003683 8.618571 7.404151 7.350107 39 H 13.432604 13.013965 10.621302 9.482141 9.287249 40 H 12.407926 11.373740 9.223757 8.393309 7.924260 41 H 9.942472 8.981392 6.797554 5.919193 5.502509 42 H 4.148706 2.668296 1.085134 2.174779 2.907749 43 H 3.892970 3.180758 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446141 0.000000 19 C 2.772565 2.378439 1.349006 0.000000 20 C 2.436825 2.723940 2.345388 1.333447 0.000000 21 C 2.638997 3.742991 4.083558 3.662190 2.647697 22 C 3.118522 4.179441 4.711541 4.633937 3.879997 23 C 4.785100 5.670590 6.419863 6.697461 6.157717 24 C 4.862001 5.630197 6.080588 6.236733 5.774412 25 C 6.107240 6.701664 6.966513 7.141317 6.828259 26 C 7.154969 7.721457 8.096264 8.395789 8.118193 27 C 8.359946 8.825164 9.067447 9.361544 9.174516 28 C 8.658046 9.038367 9.058758 9.245216 9.130476 29 C 7.822469 8.191440 8.070412 8.128051 8.011319 30 C 6.521065 6.991096 6.966576 7.000664 6.782324 31 C 10.017517 10.326144 10.263208 10.451490 10.406044 32 H 5.663717 6.312872 7.000937 6.629896 5.798579 33 H 5.513551 6.102981 5.986150 4.899017 3.914100 34 H 1.081342 2.108004 3.394890 3.853740 3.427200 35 H 3.307615 2.181855 1.088657 2.160202 3.324110 36 H 3.477844 4.397163 4.403680 3.725827 2.718625 37 H 5.620930 6.456257 7.292672 7.671443 7.171160 38 H 7.190078 7.817167 8.373478 8.753977 8.426252 39 H 9.207054 9.664469 9.977465 10.338879 10.161271 40 H 8.326532 8.617414 8.319739 8.282316 8.231990 41 H 5.995485 6.454918 6.287494 6.172024 5.937188 42 H 4.304651 5.236401 5.258221 4.251641 2.951455 43 H 4.680550 5.870346 6.284349 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447337 6.306966 5.211373 4.269112 2.794650 29 C 6.478526 5.512634 4.953627 3.762258 2.420057 30 C 5.120030 4.128586 3.772886 2.484439 1.398628 31 C 8.822947 7.722899 6.621440 5.702782 4.228332 32 H 6.331521 7.342505 9.050892 9.478834 10.911697 33 H 5.010692 6.458488 8.787000 8.609266 9.786040 34 H 2.952388 3.073171 4.322039 4.697056 6.031775 35 H 4.930171 5.374196 6.847937 6.425668 7.132381 36 H 1.084756 2.125568 4.475302 3.907856 4.939756 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228584 6.869501 5.064283 4.650165 3.402000 40 H 6.932063 6.144216 5.894671 4.629253 3.402384 41 H 4.457881 3.726132 4.039133 2.673899 2.143534 42 H 2.759947 4.148505 6.475225 6.207031 7.351425 43 H 3.058079 4.073732 6.035760 6.087745 7.361567 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397462 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433683 2.452539 3.717616 32 H 11.926156 13.247698 13.643732 12.776352 11.401928 33 H 11.074119 12.194467 12.175066 11.023366 9.775621 34 H 6.937152 8.214127 8.682711 7.986811 6.666664 35 H 8.197531 9.055937 8.980112 8.023911 7.046057 36 H 6.270655 7.329706 7.304781 6.205593 4.916441 37 H 2.911666 4.247242 5.289121 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144392 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631895 9.740241 9.747603 8.640802 7.374782 43 H 8.487640 9.693503 9.917333 8.980497 7.666620 31 32 33 34 35 31 C 0.000000 32 H 15.054407 0.000000 33 H 13.461859 4.166399 0.000000 34 H 10.073002 5.610094 6.085663 0.000000 35 H 10.098907 8.023007 6.978779 4.187789 0.000000 36 H 8.618851 6.900893 4.882269 3.961431 5.184874 37 H 6.628396 9.737023 9.759629 5.032263 7.665589 38 H 4.579111 11.772883 11.295702 6.812642 8.525456 39 H 2.673605 14.052533 13.176728 8.981630 9.940905 40 H 2.673769 13.255215 11.196409 8.610088 8.217754 41 H 4.593547 10.782947 8.885394 6.287695 6.416843 42 H 11.050138 5.198661 2.576492 4.789631 6.248937 43 H 11.272774 4.796775 3.545924 4.768901 7.313934 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634014 2.243057 0.000000 39 H 8.333279 4.693602 2.450813 0.000000 40 H 6.514202 6.336645 4.950915 4.297953 0.000000 41 H 4.097737 4.789948 4.289929 4.949505 2.475368 42 H 2.495266 7.476719 8.882233 10.717158 8.887317 43 H 3.194468 6.906368 8.551377 10.578054 9.394723 41 42 43 41 H 0.000000 42 H 6.536317 0.000000 43 H 7.010315 1.774698 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): 0.3202116 0.0637647 0.0616382 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 2859.4095069061 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000027 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 194. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2328 1822. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 194. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1211 319. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000000973 0.000000105 -0.000000484 2 9 0.000000609 0.000001920 -0.000000467 3 9 0.000001475 -0.000000065 0.000000654 4 8 -0.000000453 -0.000000015 -0.000000182 5 1 -0.000000382 0.000000076 -0.000000227 6 7 0.000000870 -0.000000129 0.000000452 7 7 0.000000073 -0.000000106 0.000000076 8 7 0.000000401 -0.000000424 0.000000377 9 7 -0.000000299 -0.000000221 -0.000000077 10 7 -0.000000710 -0.000000467 0.000000132 11 6 0.000000366 0.000000052 0.000000145 12 6 0.000000903 -0.000000440 0.000000595 13 6 0.000000240 -0.000000686 0.000000392 14 6 0.000000025 -0.000000135 0.000000120 15 6 0.000000488 0.000000171 0.000000175 16 6 0.000000343 0.000000891 -0.000000212 17 6 0.000000838 0.000001433 -0.000000203 18 6 0.000001368 0.000001287 0.000000172 19 6 0.000001328 0.000000778 0.000000410 20 6 0.000001016 0.000000259 0.000000359 21 6 0.000000123 -0.000000261 0.000000138 22 6 -0.000000298 -0.000000102 -0.000000139 23 6 -0.000001167 0.000000025 -0.000000553 24 6 -0.000000729 -0.000000158 -0.000000313 25 6 -0.000000722 -0.000000248 -0.000000256 26 6 -0.000001249 -0.000000129 -0.000000451 27 6 -0.000001156 -0.000000050 -0.000000451 28 6 -0.000000709 -0.000000325 -0.000000035 29 6 -0.000000272 -0.000000615 0.000000230 30 6 -0.000000205 -0.000000342 0.000000122 31 6 -0.000000517 -0.000000740 -0.000000624 32 1 0.000000197 0.000000330 -0.000000032 33 1 0.000001242 -0.000000658 0.000000844 34 1 -0.000000088 0.000000985 -0.000000425 35 1 0.000001563 0.000001556 0.000000085 36 1 0.000000356 -0.000000570 0.000000385 37 1 -0.000001572 0.000000160 -0.000000805 38 1 -0.000001601 0.000000037 -0.000000773 39 1 -0.000001557 -0.000000122 -0.000000721 40 1 0.000000199 -0.000000693 0.000000322 41 1 0.000000161 -0.000000508 0.000000263 42 1 0.000000609 -0.000000847 0.000000628 43 1 -0.000000135 -0.000001010 0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001920 RMS 0.000000658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000338 RMS 0.000000060 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 25 26 28 39 43 DE= 2.73D-11 DEPred=-1.10D-11 R=-2.49D+00 Trust test=-2.49D+00 RLast= 7.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 -1 0 0 -1 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 1 ITU= 0 1 0 Eigenvalues --- 0.00036 0.00194 0.00339 0.00451 0.00957 Eigenvalues --- 0.01194 0.01500 0.01555 0.01622 0.01820 Eigenvalues --- 0.01856 0.01939 0.01966 0.02034 0.02114 Eigenvalues --- 0.02129 0.02171 0.02185 0.02193 0.02218 Eigenvalues --- 0.02219 0.02234 0.02243 0.02303 0.02403 Eigenvalues --- 0.02490 0.02552 0.02577 0.02613 0.02720 Eigenvalues --- 0.02950 0.03584 0.04028 0.05296 0.05502 Eigenvalues --- 0.05692 0.05835 0.06311 0.06580 0.07478 Eigenvalues --- 0.07637 0.08382 0.09158 0.10070 0.12540 Eigenvalues --- 0.12865 0.14231 0.15716 0.15875 0.15942 Eigenvalues --- 0.15997 0.16002 0.16004 0.16014 0.16094 Eigenvalues --- 0.16561 0.17726 0.19598 0.19982 0.21227 Eigenvalues --- 0.21967 0.22295 0.22810 0.22899 0.23964 Eigenvalues --- 0.24083 0.24222 0.24328 0.24525 0.24985 Eigenvalues --- 0.25077 0.25837 0.25960 0.26245 0.27047 Eigenvalues --- 0.29105 0.29897 0.30640 0.31689 0.32375 Eigenvalues --- 0.33270 0.33983 0.34390 0.34831 0.35001 Eigenvalues --- 0.35227 0.35297 0.35348 0.35432 0.35435 Eigenvalues --- 0.35477 0.35577 0.35618 0.35819 0.35852 Eigenvalues --- 0.36003 0.36205 0.36744 0.40528 0.42237 Eigenvalues --- 0.42695 0.42976 0.44523 0.46035 0.46114 Eigenvalues --- 0.46931 0.47887 0.48182 0.48883 0.49645 Eigenvalues --- 0.50723 0.51251 0.51998 0.52933 0.53492 Eigenvalues --- 0.54190 0.55986 0.56723 0.58901 0.60835 Eigenvalues --- 0.65023 0.66820 1.35231 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-7.79437640D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21601 0.78399 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001303 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.24083 0.00000 0.00000 0.00000 0.00000 3.24083 R3 2.54101 0.00000 0.00000 -0.00000 0.00000 2.54101 R4 2.55794 0.00000 -0.00000 0.00000 0.00000 2.55794 R5 1.85483 0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60610 -0.00000 0.00000 -0.00000 -0.00000 2.60610 R7 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49689 0.00000 0.00000 -0.00000 0.00000 2.49689 R9 2.56053 -0.00000 -0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 -0.00000 0.00000 0.00000 2.49263 R11 2.53144 0.00000 -0.00000 0.00000 0.00000 2.53144 R12 2.74701 0.00000 0.00000 -0.00000 0.00000 2.74701 R13 2.45495 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0.00000 -0.00000 2.51985 R32 2.79168 -0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 -0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 -0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 -0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R41 2.64280 -0.00000 -0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R44 2.70927 -0.00000 0.00000 -0.00000 -0.00000 2.70927 R45 2.61590 -0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 -0.00000 -0.00000 0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 -0.00000 0.00000 2.04566 A1 1.55364 0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 -0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79678 -0.00000 -0.00000 0.00000 -0.00000 1.79678 A4 1.79616 0.00000 -0.00000 0.00000 0.00000 1.79616 A5 1.90786 -0.00000 0.00000 -0.00000 -0.00000 1.90786 A6 2.09492 0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 0.00000 -0.00000 0.00000 0.00000 2.28028 A8 1.95486 0.00000 0.00000 -0.00000 0.00000 1.95486 A9 1.99789 0.00000 0.00000 -0.00000 0.00000 1.99789 A10 2.15941 -0.00000 -0.00000 0.00000 -0.00000 2.15941 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92604 0.00000 0.00000 -0.00000 0.00000 1.92604 A13 2.21201 -0.00000 -0.00000 0.00000 -0.00000 2.21201 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93105 -0.00000 -0.00000 -0.00000 -0.00000 1.93105 A16 1.88965 0.00000 -0.00000 0.00000 -0.00000 1.88965 A17 1.90190 0.00000 0.00000 0.00000 0.00000 1.90190 A18 1.96151 -0.00000 -0.00000 0.00000 -0.00000 1.96151 A19 1.87389 0.00000 0.00000 -0.00000 0.00000 1.87389 A20 1.90506 -0.00000 -0.00000 -0.00000 -0.00000 1.90506 A21 1.97114 0.00000 0.00000 0.00000 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3.14184 -0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00921 0.00000 -0.00000 -0.00000 -0.00000 0.00921 D2 3.12518 0.00000 0.00000 -0.00000 0.00000 3.12518 D3 -0.00784 -0.00000 0.00000 -0.00000 0.00000 -0.00784 D4 3.14003 -0.00000 0.00000 -0.00000 0.00000 3.14003 D5 -0.81324 0.00000 -0.00000 0.00000 0.00000 -0.81324 D6 1.73356 0.00000 -0.00000 0.00000 0.00000 1.73356 D7 2.95455 0.00000 -0.00000 0.00000 0.00000 2.95455 D8 -0.00820 0.00000 0.00000 -0.00000 0.00000 -0.00820 D9 3.13399 -0.00000 -0.00000 -0.00000 -0.00000 3.13399 D10 0.00769 -0.00000 -0.00000 0.00000 -0.00000 0.00769 D11 -3.13187 0.00000 0.00000 0.00000 0.00000 -3.13187 D12 -0.00009 -0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D13 3.12650 -0.00000 0.00000 -0.00000 -0.00000 3.12650 D14 0.00525 -0.00000 -0.00000 0.00000 0.00000 0.00525 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D17 3.13459 -0.00000 -0.00000 -0.00000 -0.00000 3.13459 D18 -3.12954 0.00000 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-0.00000 0.00000 -0.00000 0.00025 D91 0.00010 0.00000 -0.00000 0.00000 -0.00000 0.00010 D92 -3.14133 -0.00000 -0.00000 0.00000 -0.00000 -3.14133 D93 -3.14144 0.00000 0.00000 -0.00000 0.00000 -3.14144 D94 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 D95 0.00014 0.00000 0.00000 -0.00000 0.00000 0.00014 D96 -3.14151 -0.00000 0.00000 -0.00000 0.00000 -3.14151 D97 -0.00023 -0.00000 0.00000 -0.00000 0.00000 -0.00023 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14121 0.00000 0.00000 -0.00000 0.00000 3.14121 D100 -0.00026 0.00000 0.00000 -0.00000 0.00000 -0.00026 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14127 0.00000 -0.00000 0.00000 -0.00000 -3.14127 D103 3.14158 0.00000 0.00000 -0.00000 0.00000 3.14158 D104 0.00019 0.00000 0.00000 -0.00000 0.00000 0.00019 D105 0.00013 0.00000 -0.00000 0.00000 -0.00000 0.00013 D106 3.14157 0.00000 -0.00000 0.00000 -0.00000 3.14157 D107 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 D108 -0.00022 0.00000 -0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 0.00000 -0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.933792D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733015 5.276209 7.319075 2 9 0 -1.124213 7.878407 3.771809 3 9 0 3.834146 9.718473 3.960916 4 8 0 3.139144 5.677426 4.877608 5 1 0 3.376326 5.429708 3.957939 6 7 0 5.318605 7.406526 0.969541 7 7 0 4.495088 6.001975 2.519037 8 7 0 4.997053 7.113101 3.110124 9 7 0 2.016969 7.547543 8.471805 10 7 0 -0.448145 9.374184 15.437714 11 6 0 4.708250 6.228167 1.237133 12 6 0 5.478253 7.936430 2.169352 13 6 0 4.934063 7.260092 4.554956 14 6 0 3.530432 6.987304 5.059258 15 6 0 2.380812 8.044516 4.920498 16 6 0 1.044592 7.520267 4.566456 17 6 0 0.090859 8.347825 4.105459 18 6 0 0.283461 9.778357 4.193801 19 6 0 1.558930 10.217528 4.182586 20 6 0 2.589596 9.395874 4.384308 21 6 0 3.039591 7.615153 6.291357 22 6 0 2.290493 6.927909 7.363244 23 6 0 1.090026 5.482128 8.895556 24 6 0 1.333207 6.743669 9.357345 25 6 0 0.942606 7.293541 10.668629 26 6 0 0.246625 6.522439 11.606411 27 6 0 -0.113195 7.052126 12.832583 28 6 0 0.221097 8.374178 13.142839 29 6 0 0.916095 9.154767 12.215177 30 6 0 1.270787 8.614322 10.991112 31 6 0 -0.149287 8.927529 14.412510 32 1 0 4.413396 5.519014 0.476977 33 1 0 5.925082 8.892321 2.399081 34 1 0 0.837688 6.466683 4.694724 35 1 0 -0.579337 10.398585 4.430593 36 1 0 3.646644 8.420317 6.691223 37 1 0 0.580451 4.667280 9.387234 38 1 0 -0.020285 5.496195 11.383060 39 1 0 -0.652149 6.446677 13.551888 40 1 0 1.175012 10.179335 12.455917 41 1 0 1.809072 9.212595 10.267121 42 1 0 5.278734 8.256709 4.810832 43 1 0 5.595411 6.522614 5.016214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245787 0.000000 3 F 5.951949 5.292158 0.000000 4 O 2.845863 4.923752 4.201597 0.000000 5 H 3.744499 5.126951 4.313133 0.981535 0.000000 6 N 7.596795 7.041682 4.061655 4.797169 4.075633 7 N 5.585352 6.055327 4.040819 2.739849 1.910382 8 N 5.634127 6.204307 2.977274 2.938875 2.485832 9 N 2.562884 5.662725 5.325711 4.204149 5.167984 10 N 9.352174 11.780821 12.254528 11.749489 12.726771 11 C 6.837271 6.570046 4.512792 4.002308 3.132786 12 C 6.900959 6.794395 3.014709 4.231924 3.728377 13 C 4.671494 6.139898 2.757959 2.414678 2.476546 14 C 3.356386 4.910938 2.959372 1.379088 1.913834 15 C 3.719723 3.692192 2.415597 2.485965 2.958849 16 C 3.617545 2.337401 3.602832 2.807139 3.190253 17 C 4.739075 1.344647 3.988956 4.125444 4.396756 18 C 5.669028 2.401965 3.558818 5.043824 5.341553 19 C 5.855298 3.583222 2.339830 4.857228 5.126072 20 C 5.130130 4.058354 1.353601 3.791069 4.065859 21 C 2.869496 4.873878 3.238245 2.400704 3.214716 22 C 1.743802 5.045995 4.663255 2.909003 3.875531 23 C 1.714972 6.074355 7.058859 4.514524 5.441505 24 C 2.543192 6.206831 6.650234 4.946344 5.920677 25 C 3.989221 7.223568 7.696409 6.400979 7.377684 26 C 4.705708 8.068385 9.029869 7.372754 8.335959 27 C 6.079567 9.154371 10.069627 8.703398 9.673071 28 C 6.767535 9.480076 9.958362 9.170687 10.148288 29 C 6.299396 8.779659 8.773005 8.418656 9.386735 30 C 4.984026 7.641723 7.563969 7.034987 8.002536 31 C 8.197073 10.736649 11.212901 10.596759 11.574228 32 H 7.352395 6.862053 5.487150 4.584143 3.633262 33 H 7.406486 7.252928 2.737493 4.923423 4.573389 34 H 3.017625 2.587236 4.482340 2.439893 2.839516 35 H 6.318943 2.661237 4.490209 6.026298 6.368705 36 H 3.733844 5.619406 3.029017 3.327192 4.060500 37 H 2.444684 6.689560 8.096050 5.282427 6.154304 38 H 4.431527 8.051381 9.368698 7.234345 8.165403 39 H 6.775467 9.895586 11.082339 9.497830 10.454984 40 H 7.123142 9.273318 8.913386 9.030823 9.981001 41 H 4.918526 7.250744 6.642670 6.581289 7.521456 42 H 5.267522 6.497723 2.223948 3.351865 3.512623 43 H 4.666348 6.967071 3.798582 2.601307 2.690489 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197845 6.630634 6.149574 0.000000 10 N 15.698889 14.237260 13.664997 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830979 15.431862 12 C 1.321300 2.197955 1.339581 7.200878 14.602697 13 C 3.608950 2.433212 1.453655 4.892216 12.323635 14 C 4.483202 2.890356 2.442524 3.774906 11.368316 15 C 4.964647 3.795938 3.315072 3.604324 10.971913 16 C 5.587300 4.289879 4.231859 4.024675 11.128770 17 C 6.168415 5.236123 5.156159 4.838939 11.391398 18 C 6.432271 5.899466 5.522309 5.126685 11.274936 19 C 5.688633 5.399936 4.754822 5.073069 11.463747 20 C 4.802669 4.316096 3.553934 4.522374 11.463252 21 C 5.793026 4.353299 3.768813 2.409291 9.945569 22 C 7.090696 5.402215 5.044679 1.299104 8.870258 23 C 9.187268 7.247391 7.169111 2.303199 7.766203 24 C 9.310104 7.570341 7.251759 1.377652 6.860300 25 C 10.641167 8.983547 8.579166 2.458619 5.385855 26 C 11.817343 10.044933 9.752043 3.743088 4.826390 27 C 13.052272 11.344969 10.983831 4.878465 3.505831 28 C 13.232918 11.694422 11.182819 5.072183 2.591206 29 C 12.202573 10.805759 10.184528 4.219944 3.506286 30 C 10.875454 9.433797 8.845829 2.835792 4.827462 31 C 14.591940 13.098999 12.550732 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589242 16.196314 33 H 2.149183 3.226976 2.128954 7.345730 14.520887 34 H 5.902449 4.280904 4.497680 4.101866 11.203516 35 H 7.464383 6.980975 6.605616 5.585754 11.055466 36 H 6.046559 4.896465 4.044340 2.566720 9.704549 37 H 10.040475 8.017352 8.055465 3.346268 7.734421 38 H 11.857255 9.960688 9.809665 4.102906 5.626907 39 H 13.960182 12.182594 11.890670 5.843230 3.488302 40 H 12.521768 11.278955 10.552423 4.848543 3.489129 41 H 10.100679 8.806564 8.111332 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954266 12.123387 43 H 4.151324 2.778069 2.083239 5.079059 12.379971 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070895 3.611981 1.516217 0.000000 15 C 4.720516 4.144228 2.695928 1.567984 0.000000 16 C 5.116279 5.057336 3.898180 2.589653 1.478400 17 C 5.834428 5.739492 4.984158 3.819870 2.449524 18 C 6.397226 5.871708 5.300961 4.368273 2.816589 19 C 5.874429 4.961614 4.502956 3.884549 2.437620 20 C 4.942446 3.921779 3.176037 2.672441 1.468761 21 C 5.500303 4.800127 2.594259 1.467374 1.580378 22 C 6.623022 6.177009 3.871083 2.617121 2.687373 23 C 8.502915 8.397735 6.064535 4.789396 4.902351 24 C 8.808774 8.382800 6.024599 4.833291 4.740812 25 C 10.211181 9.655212 7.301359 6.185116 5.972723 26 C 11.292237 10.882435 8.499366 7.339257 7.181428 27 C 12.584900 12.072729 9.697276 8.585150 8.354999 28 C 12.902936 12.175661 9.859258 8.844173 8.507640 29 C 11.977600 11.100281 8.855103 7.920848 7.522660 30 C 10.613671 9.797233 7.528455 6.552868 6.197515 31 C 14.299398 13.510973 11.215710 10.236607 9.863032 32 H 1.080589 3.137188 4.464567 4.892117 5.500403 33 H 3.150956 1.079889 2.879946 4.054624 4.431496 34 H 5.195486 5.483840 4.174844 2.766731 2.218504 35 H 7.453130 6.918802 6.345328 5.377941 3.813677 36 H 5.973243 4.902679 2.750856 2.174934 2.208852 37 H 9.268185 9.315237 7.001966 5.728549 5.882071 38 H 11.217605 11.003685 8.618579 7.404152 7.350097 39 H 13.432603 13.013966 10.621308 9.482142 9.287241 40 H 12.407926 11.373739 9.223754 8.393309 7.924264 41 H 9.942472 8.981390 6.797549 5.919192 5.502516 42 H 4.148706 2.668296 1.085134 2.174779 2.907748 43 H 3.892970 3.180759 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446140 0.000000 19 C 2.772565 2.378439 1.349006 0.000000 20 C 2.436824 2.723940 2.345387 1.333447 0.000000 21 C 2.638996 3.742990 4.083557 3.662189 2.647697 22 C 3.118521 4.179439 4.711539 4.633936 3.879997 23 C 4.785100 5.670589 6.419862 6.697460 6.157717 24 C 4.861997 5.630191 6.080582 6.236729 5.774410 25 C 6.107235 6.701656 6.966504 7.141311 6.828256 26 C 7.154954 7.721436 8.096243 8.395774 8.118185 27 C 8.359933 8.825144 9.067426 9.361529 9.174507 28 C 8.658039 9.038357 9.058746 9.245208 9.130472 29 C 7.822470 8.191441 8.070413 8.128052 8.011321 30 C 6.521068 6.991100 6.966579 7.000667 6.782326 31 C 10.017510 10.326133 10.263195 10.451481 10.406040 32 H 5.663718 6.312874 7.000939 6.629898 5.798579 33 H 5.513549 6.102979 5.986147 4.899014 3.914097 34 H 1.081342 2.108004 3.394889 3.853740 3.427200 35 H 3.307615 2.181855 1.088657 2.160202 3.324109 36 H 3.477844 4.397162 4.403679 3.725826 2.718625 37 H 5.620931 6.456258 7.292672 7.671444 7.171161 38 H 7.190057 7.817137 8.373447 8.753956 8.426240 39 H 9.207036 9.664442 9.977437 10.338859 10.161260 40 H 8.326538 8.617423 8.319748 8.282323 8.231995 41 H 5.995497 6.454933 6.287511 6.172037 5.937197 42 H 4.304651 5.236401 5.258221 4.251640 2.951454 43 H 4.680550 5.870346 6.284349 5.535388 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365237 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447337 6.306966 5.211372 4.269111 2.794650 29 C 6.478526 5.512634 4.953627 3.762258 2.420057 30 C 5.120030 4.128586 3.772886 2.484439 1.398628 31 C 8.822947 7.722898 6.621440 5.702782 4.228332 32 H 6.331521 7.342505 9.050891 9.478834 10.911696 33 H 5.010691 6.458487 8.787000 8.609266 9.786040 34 H 2.952388 3.073170 4.322038 4.697052 6.031770 35 H 4.930170 5.374194 6.847935 6.425661 7.132370 36 H 1.084756 2.125568 4.475303 3.907857 4.939757 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228584 6.869501 5.064283 4.650165 3.402000 40 H 6.932063 6.144216 5.894671 4.629253 3.402384 41 H 4.457881 3.726132 4.039133 2.673899 2.143534 42 H 2.759947 4.148505 6.475225 6.207033 7.351427 43 H 3.058079 4.073732 6.035760 6.087747 7.361570 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433682 2.452539 3.717616 32 H 11.926154 13.247696 13.643731 12.776352 11.401928 33 H 11.074120 12.194468 12.175067 11.023365 9.775620 34 H 6.937138 8.214114 8.682705 7.986812 6.666666 35 H 8.197505 9.055910 8.980097 8.023911 7.046060 36 H 6.270658 7.329709 7.304783 6.205593 4.916440 37 H 2.911666 4.247242 5.289121 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631901 9.740246 9.747606 8.640802 7.374780 43 H 8.487650 9.693512 9.917337 8.980496 7.666618 31 32 33 34 35 31 C 0.000000 32 H 15.054406 0.000000 33 H 13.461859 4.166399 0.000000 34 H 10.072996 5.610094 6.085661 0.000000 35 H 10.098892 8.023009 6.978777 4.187789 0.000000 36 H 8.618853 6.900893 4.882269 3.961430 5.184873 37 H 6.628396 9.737023 9.759628 5.032264 7.665590 38 H 4.579111 11.772880 11.295704 6.812622 8.525419 39 H 2.673605 14.052530 13.176731 8.981613 9.940870 40 H 2.673769 13.255216 11.196407 8.610093 8.217764 41 H 4.593547 10.782948 8.885391 6.287705 6.416863 42 H 11.050141 5.198662 2.576492 4.789631 6.248936 43 H 11.272779 4.796775 3.545925 4.768901 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634018 2.243057 0.000000 39 H 8.333283 4.693602 2.450813 0.000000 40 H 6.514201 6.336645 4.950915 4.297953 0.000000 41 H 4.097734 4.789948 4.289929 4.949505 2.475368 42 H 2.495266 7.476718 8.882242 10.717166 8.887314 43 H 3.194468 6.906367 8.551392 10.578067 9.394718 41 42 43 41 H 0.000000 42 H 6.536311 0.000000 43 H 7.010306 1.774698 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): 0.3202118 0.0637647 0.0616383 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 2859.4096775598 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000020 -0.000014 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1484. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 2987 2911. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1100. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2330 1499. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 A.U. after 4 cycles NFock= 4 Conv=0.27D-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 -0.000000993 0.000000107 -0.000000510 2 9 0.000000633 0.000001941 -0.000000469 3 9 0.000001265 -0.000000141 0.000000679 4 8 -0.000000440 -0.000000041 -0.000000230 5 1 -0.000000409 0.000000084 -0.000000206 6 7 0.000000887 -0.000000131 0.000000520 7 7 0.000000035 -0.000000132 0.000000074 8 7 0.000000447 -0.000000423 0.000000378 9 7 -0.000000213 -0.000000228 -0.000000012 10 7 -0.000000663 -0.000000534 0.000000003 11 6 0.000000372 0.000000082 0.000000135 12 6 0.000000885 -0.000000412 0.000000524 13 6 0.000000260 -0.000000645 0.000000372 14 6 0.000000033 -0.000000186 0.000000119 15 6 0.000000510 0.000000326 0.000000158 16 6 0.000000357 0.000000888 -0.000000185 17 6 0.000000703 0.000001252 -0.000000191 18 6 0.000001308 0.000001367 0.000000077 19 6 0.000001554 0.000000715 0.000000418 20 6 0.000001203 0.000000327 0.000000405 21 6 0.000000112 -0.000000184 0.000000122 22 6 -0.000000378 -0.000000166 -0.000000117 23 6 -0.000001161 0.000000050 -0.000000581 24 6 -0.000000771 -0.000000142 -0.000000297 25 6 -0.000000719 -0.000000223 -0.000000260 26 6 -0.000001182 -0.000000142 -0.000000499 27 6 -0.000001155 -0.000000231 -0.000000458 28 6 -0.000000677 -0.000000388 -0.000000156 29 6 -0.000000229 -0.000000497 0.000000082 30 6 -0.000000244 -0.000000394 0.000000050 31 6 -0.000000654 -0.000000540 -0.000000189 32 1 0.000000198 0.000000311 -0.000000024 33 1 0.000001252 -0.000000668 0.000000860 34 1 -0.000000093 0.000000963 -0.000000431 35 1 0.000001501 0.000001579 0.000000108 36 1 0.000000370 -0.000000566 0.000000404 37 1 -0.000001573 0.000000172 -0.000000805 38 1 -0.000001545 0.000000028 -0.000000745 39 1 -0.000001514 -0.000000136 -0.000000666 40 1 0.000000149 -0.000000657 0.000000330 41 1 0.000000104 -0.000000498 0.000000248 42 1 0.000000604 -0.000000861 0.000000623 43 1 -0.000000130 -0.000001027 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001941 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000091 RMS 0.000000019 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 25 26 28 39 44 DE= -4.55D-11 DEPred=-1.93D-11 R= 2.35D+00 Trust test= 2.35D+00 RLast= 4.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 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= 1 0 1 0 Eigenvalues --- 0.00033 0.00204 0.00261 0.00370 0.00932 Eigenvalues --- 0.01244 0.01484 0.01549 0.01601 0.01819 Eigenvalues --- 0.01853 0.01913 0.01958 0.02025 0.02115 Eigenvalues --- 0.02127 0.02155 0.02171 0.02189 0.02214 Eigenvalues --- 0.02219 0.02234 0.02241 0.02296 0.02413 Eigenvalues --- 0.02459 0.02546 0.02568 0.02607 0.02707 Eigenvalues --- 0.02851 0.03605 0.04041 0.05255 0.05530 Eigenvalues --- 0.05678 0.05831 0.06344 0.06589 0.07490 Eigenvalues --- 0.07625 0.08477 0.09157 0.10253 0.12540 Eigenvalues --- 0.13002 0.14183 0.15753 0.15873 0.15941 Eigenvalues --- 0.15999 0.16003 0.16012 0.16019 0.16128 Eigenvalues --- 0.16571 0.17755 0.19926 0.20227 0.21212 Eigenvalues --- 0.21987 0.22378 0.22816 0.22900 0.23955 Eigenvalues --- 0.24121 0.24269 0.24386 0.24534 0.24989 Eigenvalues --- 0.25128 0.25804 0.25965 0.26569 0.27616 Eigenvalues --- 0.29103 0.29909 0.30812 0.31906 0.32202 Eigenvalues --- 0.33265 0.34087 0.34436 0.34863 0.35001 Eigenvalues --- 0.35199 0.35300 0.35362 0.35430 0.35451 Eigenvalues --- 0.35477 0.35595 0.35635 0.35828 0.35869 Eigenvalues --- 0.36008 0.36227 0.36804 0.40455 0.42238 Eigenvalues --- 0.42678 0.42894 0.44153 0.46033 0.46360 Eigenvalues --- 0.46951 0.48074 0.48314 0.49190 0.49877 Eigenvalues --- 0.50706 0.51758 0.52042 0.52924 0.53820 Eigenvalues --- 0.54428 0.56075 0.56732 0.58852 0.60871 Eigenvalues --- 0.65035 0.67177 1.36331 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-7.91646811D-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: 0.78225 0.21775 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 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.24083 -0.00000 -0.00000 -0.00000 -0.00000 3.24083 R3 2.54101 -0.00000 -0.00000 -0.00000 -0.00000 2.54101 R4 2.55794 -0.00000 -0.00000 -0.00000 -0.00000 2.55794 R5 1.85483 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60610 0.00000 0.00000 0.00000 0.00000 2.60610 R7 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49689 -0.00000 -0.00000 -0.00000 -0.00000 2.49689 R9 2.56053 0.00000 -0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 -0.00000 0.00000 0.00000 2.49263 R11 2.53144 0.00000 -0.00000 0.00000 0.00000 2.53144 R12 2.74701 0.00000 -0.00000 0.00000 0.00000 2.74701 R13 2.45495 0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60338 0.00000 -0.00000 0.00000 0.00000 2.60338 R15 2.18740 0.00000 -0.00000 0.00000 0.00000 2.18740 R16 2.04202 -0.00000 0.00000 -0.00000 0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05061 -0.00000 -0.00000 -0.00000 -0.00000 2.05061 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96306 -0.00000 -0.00000 -0.00000 -0.00000 2.96306 R22 2.77293 0.00000 0.00000 0.00000 0.00000 2.77293 R23 2.79377 0.00000 0.00000 0.00000 0.00000 2.79377 R24 2.77556 -0.00000 0.00000 0.00000 0.00000 2.77556 R25 2.98648 -0.00000 -0.00000 -0.00000 -0.00000 2.98648 R26 2.54024 0.00000 -0.00000 -0.00000 -0.00000 2.54024 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73281 0.00000 0.00000 0.00000 0.00000 2.73281 R29 2.54925 0.00000 -0.00000 -0.00000 -0.00000 2.54925 R30 2.05726 0.00000 -0.00000 0.00000 0.00000 2.05726 R31 2.51985 -0.00000 0.00000 -0.00000 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1.79678 0.00000 0.00000 0.00000 0.00000 1.79678 A4 1.79616 -0.00000 -0.00000 -0.00000 -0.00000 1.79616 A5 1.90786 0.00000 0.00000 -0.00000 0.00000 1.90786 A6 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28028 -0.00000 -0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 -0.00000 -0.00000 -0.00000 -0.00000 1.95486 A9 1.99789 0.00000 -0.00000 0.00000 0.00000 1.99789 A10 2.15941 0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12589 -0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 0.00000 -0.00000 0.00000 0.00000 1.92604 A13 2.21201 0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93105 0.00000 0.00000 0.00000 0.00000 1.93105 A16 1.88965 -0.00000 0.00000 -0.00000 -0.00000 1.88965 A17 1.90190 -0.00000 -0.00000 -0.00000 -0.00000 1.90190 A18 1.96151 -0.00000 0.00000 0.00000 0.00000 1.96151 A19 1.87389 -0.00000 -0.00000 -0.00000 -0.00000 1.87389 A20 1.90506 0.00000 0.00000 0.00000 0.00000 1.90506 A21 1.97114 -0.00000 -0.00000 -0.00000 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2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 A41 2.05348 -0.00000 0.00000 0.00000 0.00000 2.05348 A42 2.11354 0.00000 -0.00000 0.00000 0.00000 2.11354 A43 2.10864 0.00000 -0.00000 -0.00000 -0.00000 2.10864 A44 2.18929 -0.00000 -0.00000 -0.00000 -0.00000 2.18929 A45 2.02630 0.00000 -0.00000 0.00000 0.00000 2.02630 A46 2.14647 0.00000 0.00000 0.00000 0.00000 2.14647 A47 1.92983 -0.00000 0.00000 0.00000 0.00000 1.92983 A48 1.94079 -0.00000 -0.00000 -0.00000 -0.00000 1.94079 A49 1.98896 0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19489 -0.00000 0.00000 0.00000 0.00000 2.19489 A51 2.09905 0.00000 -0.00000 -0.00000 -0.00000 2.09905 A52 1.93382 0.00000 0.00000 -0.00000 0.00000 1.93382 A53 2.10020 0.00000 0.00000 0.00000 0.00000 2.10020 A54 2.24914 -0.00000 -0.00000 -0.00000 -0.00000 2.24914 A55 1.99344 0.00000 -0.00000 0.00000 0.00000 1.99344 A56 2.07771 0.00000 0.00000 -0.00000 -0.00000 2.07771 A57 2.21203 -0.00000 0.00000 -0.00000 0.00000 2.21203 A58 2.12019 -0.00000 0.00000 -0.00000 0.00000 2.12019 A59 2.08866 0.00000 -0.00000 0.00000 0.00000 2.08866 A60 2.07433 0.00000 -0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 -0.00000 0.00000 -0.00000 -0.00000 2.10874 A62 2.10157 -0.00000 -0.00000 -0.00000 -0.00000 2.10157 A63 2.07288 0.00000 -0.00000 0.00000 0.00000 2.07288 A64 2.09030 -0.00000 -0.00000 0.00000 0.00000 2.09030 A65 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A66 2.09412 0.00000 -0.00000 0.00000 0.00000 2.09412 A67 2.09399 -0.00000 -0.00000 0.00000 -0.00000 2.09399 A68 2.09391 -0.00000 -0.00000 -0.00000 -0.00000 2.09391 A69 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A70 2.09018 0.00000 -0.00000 0.00000 0.00000 2.09018 A71 2.09368 0.00000 -0.00000 0.00000 0.00000 2.09368 A72 2.09932 -0.00000 0.00000 -0.00000 -0.00000 2.09932 A73 2.10883 -0.00000 0.00000 -0.00000 -0.00000 2.10883 A74 2.07645 -0.00000 0.00000 -0.00000 -0.00000 2.07645 A75 2.09791 0.00000 -0.00000 0.00000 0.00000 2.09791 A76 3.14156 0.00000 -0.00000 0.00000 0.00000 3.14156 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00921 -0.00000 0.00000 0.00000 0.00000 0.00921 D2 3.12518 -0.00000 -0.00000 -0.00000 -0.00000 3.12518 D3 -0.00784 0.00000 -0.00000 0.00000 -0.00000 -0.00784 D4 3.14003 0.00000 -0.00000 0.00000 -0.00000 3.14003 D5 -0.81324 -0.00000 -0.00000 -0.00000 -0.00000 -0.81324 D6 1.73356 -0.00000 -0.00000 -0.00000 -0.00000 1.73356 D7 2.95455 -0.00000 -0.00000 -0.00000 -0.00000 2.95455 D8 -0.00820 -0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D9 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D10 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D11 -3.13187 -0.00000 -0.00000 -0.00000 -0.00000 -3.13187 D12 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D13 3.12650 0.00000 0.00000 -0.00000 0.00000 3.12650 D14 0.00525 -0.00000 -0.00000 -0.00000 -0.00000 0.00525 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00506 -0.00000 -0.00000 -0.00000 -0.00000 -0.00506 D17 3.13459 0.00000 0.00000 0.00000 0.00000 3.13459 D18 -3.12954 -0.00000 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3.04230 D55 -2.52081 0.00000 0.00000 0.00000 0.00000 -2.52081 D56 0.49078 0.00000 -0.00000 0.00000 0.00000 0.49078 D57 1.19138 0.00000 0.00000 0.00000 0.00000 1.19138 D58 -2.08021 -0.00000 -0.00000 0.00000 0.00000 -2.08021 D59 -0.21488 0.00000 -0.00000 0.00000 0.00000 -0.21488 D60 -2.56671 0.00000 -0.00000 -0.00000 -0.00000 -2.56671 D61 2.31336 0.00000 0.00000 0.00000 0.00000 2.31336 D62 -0.03848 0.00000 0.00000 0.00000 0.00000 -0.03848 D63 3.13313 -0.00000 -0.00000 0.00000 0.00000 3.13313 D64 -0.20400 0.00000 0.00000 0.00000 0.00000 -0.20400 D65 -0.02304 0.00000 0.00000 0.00000 0.00000 -0.02304 D66 2.92301 0.00000 0.00000 0.00000 0.00000 2.92301 D67 -2.84901 -0.00000 0.00000 0.00000 0.00000 -2.84901 D68 0.46869 0.00000 0.00000 0.00000 0.00000 0.46869 D69 0.48420 -0.00000 -0.00000 0.00000 0.00000 0.48420 D70 -2.48129 -0.00000 0.00000 0.00000 0.00000 -2.48129 D71 -0.25702 0.00000 0.00000 0.00000 0.00000 -0.25702 D72 2.69608 -0.00000 -0.00000 -0.00000 -0.00000 2.69608 D73 2.76701 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0.00000 -0.00000 0.00000 0.00010 D92 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D93 -3.14144 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D94 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 D95 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D96 -3.14151 0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00023 0.00000 -0.00000 0.00000 -0.00000 -0.00023 D98 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D99 3.14121 -0.00000 -0.00000 0.00000 -0.00000 3.14121 D100 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14158 -0.00000 -0.00000 0.00000 -0.00000 3.14158 D104 0.00019 -0.00000 -0.00000 0.00000 -0.00000 0.00019 D105 0.00013 -0.00000 0.00000 -0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 -0.00000 -0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.531624D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733010 5.276211 7.319074 2 9 0 -1.124213 7.878409 3.771806 3 9 0 3.834146 9.718472 3.960914 4 8 0 3.139143 5.677426 4.877608 5 1 0 3.376324 5.429708 3.957939 6 7 0 5.318608 7.406525 0.969542 7 7 0 4.495088 6.001975 2.519038 8 7 0 4.997054 7.113100 3.110126 9 7 0 2.016968 7.547543 8.471805 10 7 0 -0.448142 9.374182 15.437716 11 6 0 4.708252 6.228166 1.237134 12 6 0 5.478256 7.936428 2.169354 13 6 0 4.934062 7.260092 4.554957 14 6 0 3.530431 6.987305 5.059258 15 6 0 2.380812 8.044516 4.920497 16 6 0 1.044592 7.520268 4.566455 17 6 0 0.090859 8.347826 4.105456 18 6 0 0.283462 9.778358 4.193799 19 6 0 1.558930 10.217529 4.182583 20 6 0 2.589596 9.395874 4.384306 21 6 0 3.039589 7.615153 6.291356 22 6 0 2.290491 6.927910 7.363243 23 6 0 1.090023 5.482129 8.895555 24 6 0 1.333205 6.743669 9.357344 25 6 0 0.942606 7.293541 10.668629 26 6 0 0.246629 6.522437 11.606413 27 6 0 -0.113190 7.052124 12.832586 28 6 0 0.221098 8.374177 13.142840 29 6 0 0.916092 9.154768 12.215176 30 6 0 1.270783 8.614324 10.991111 31 6 0 -0.149284 8.927527 14.412511 32 1 0 4.413398 5.519014 0.476977 33 1 0 5.925085 8.892319 2.399083 34 1 0 0.837687 6.466684 4.694722 35 1 0 -0.579336 10.398586 4.430590 36 1 0 3.646643 8.420318 6.691223 37 1 0 0.580446 4.667281 9.387233 38 1 0 -0.020277 5.496192 11.383064 39 1 0 -0.652140 6.446674 13.551892 40 1 0 1.175006 10.179337 12.455915 41 1 0 1.809064 9.212597 10.267119 42 1 0 5.278733 8.256709 4.810833 43 1 0 5.595410 6.522613 5.016216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245786 0.000000 3 F 5.951949 5.292157 0.000000 4 O 2.845863 4.923751 4.201596 0.000000 5 H 3.744499 5.126950 4.313132 0.981535 0.000000 6 N 7.596795 7.041683 4.061654 4.797169 4.075633 7 N 5.585352 6.055327 4.040817 2.739849 1.910382 8 N 5.634127 6.204307 2.977273 2.938875 2.485832 9 N 2.562884 5.662727 5.325713 4.204149 5.167984 10 N 9.352174 11.780827 12.254531 11.749489 12.726771 11 C 6.837271 6.570046 4.512790 4.002308 3.132786 12 C 6.900959 6.794396 3.014708 4.231924 3.728378 13 C 4.671494 6.139898 2.757959 2.414678 2.476546 14 C 3.356386 4.910938 2.959372 1.379088 1.913834 15 C 3.719722 3.692192 2.415597 2.485965 2.958848 16 C 3.617544 2.337401 3.602832 2.807139 3.190252 17 C 4.739073 1.344647 3.988955 4.125444 4.396755 18 C 5.669027 2.401965 3.558818 5.043824 5.341553 19 C 5.855297 3.583222 2.339830 4.857228 5.126071 20 C 5.130129 4.058354 1.353601 3.791069 4.065858 21 C 2.869496 4.873878 3.238246 2.400704 3.214716 22 C 1.743802 5.045996 4.663256 2.909003 3.875531 23 C 1.714972 6.074355 7.058860 4.514524 5.441505 24 C 2.543192 6.206833 6.650235 4.946344 5.920677 25 C 3.989221 7.223571 7.696411 6.400978 7.377684 26 C 4.705708 8.068391 9.029872 7.372754 8.335959 27 C 6.079567 9.154378 10.069629 8.703397 9.673071 28 C 6.767535 9.480080 9.958364 9.170687 10.148288 29 C 6.299396 8.779661 8.773007 8.418656 9.386735 30 C 4.984026 7.641724 7.563971 7.034988 8.002536 31 C 8.197073 10.736654 11.212904 10.596758 11.574227 32 H 7.352395 6.862053 5.487148 4.584144 3.633262 33 H 7.406487 7.252930 2.737493 4.923424 4.573389 34 H 3.017624 2.587236 4.482340 2.439893 2.839515 35 H 6.318941 2.661237 4.490209 6.026298 6.368705 36 H 3.733844 5.619406 3.029019 3.327192 4.060500 37 H 2.444684 6.689560 8.096050 5.282427 6.154304 38 H 4.431526 8.051390 9.368700 7.234344 8.165403 39 H 6.775467 9.895595 11.082342 9.497830 10.454984 40 H 7.123143 9.273318 8.913388 9.030823 9.981001 41 H 4.918526 7.250742 6.642672 6.581289 7.521456 42 H 5.267522 6.497723 2.223949 3.351866 3.512623 43 H 4.666348 6.967071 3.798583 2.601307 2.690489 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197845 6.630633 6.149574 0.000000 10 N 15.698890 14.237259 13.664997 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830979 15.431862 12 C 1.321300 2.197955 1.339581 7.200878 14.602698 13 C 3.608950 2.433212 1.453655 4.892215 12.323634 14 C 4.483202 2.890356 2.442525 3.774906 11.368316 15 C 4.964647 3.795938 3.315072 3.604324 10.971914 16 C 5.587301 4.289878 4.231860 4.024677 11.128773 17 C 6.168417 5.236122 5.156159 4.838941 11.391402 18 C 6.432272 5.899466 5.522309 5.126687 11.274941 19 C 5.688634 5.399935 4.754822 5.073071 11.463751 20 C 4.802669 4.316095 3.553934 4.522375 11.463254 21 C 5.793027 4.353299 3.768813 2.409291 9.945569 22 C 7.090696 5.402215 5.044679 1.299104 8.870258 23 C 9.187269 7.247391 7.169111 2.303199 7.766203 24 C 9.310104 7.570340 7.251759 1.377652 6.860300 25 C 10.641168 8.983547 8.579166 2.458619 5.385855 26 C 11.817344 10.044933 9.752042 3.743088 4.826390 27 C 13.052273 11.344968 10.983831 4.878465 3.505831 28 C 13.232919 11.694422 11.182818 5.072183 2.591206 29 C 12.202573 10.805759 10.184528 4.219944 3.506286 30 C 10.875454 9.433797 8.845829 2.835792 4.827462 31 C 14.591940 13.098999 12.550732 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589242 16.196314 33 H 2.149183 3.226976 2.128954 7.345731 14.520887 34 H 5.902450 4.280904 4.497681 4.101868 11.203519 35 H 7.464384 6.980975 6.605617 5.585756 11.055472 36 H 6.046559 4.896465 4.044340 2.566719 9.704548 37 H 10.040475 8.017352 8.055466 3.346268 7.734421 38 H 11.857255 9.960688 9.809664 4.102906 5.626907 39 H 13.960182 12.182594 11.890669 5.843230 3.488302 40 H 12.521769 11.278955 10.552424 4.848543 3.489129 41 H 10.100679 8.806564 8.111332 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954265 12.123386 43 H 4.151324 2.778070 2.083239 5.079057 12.379969 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070895 3.611981 1.516217 0.000000 15 C 4.720516 4.144229 2.695928 1.567984 0.000000 16 C 5.116279 5.057338 3.898180 2.589653 1.478400 17 C 5.834428 5.739494 4.984158 3.819870 2.449525 18 C 6.397226 5.871710 5.300961 4.368273 2.816590 19 C 5.874429 4.961615 4.502956 3.884549 2.437619 20 C 4.942446 3.921780 3.176037 2.672440 1.468761 21 C 5.500303 4.800127 2.594259 1.467374 1.580378 22 C 6.623022 6.177009 3.871083 2.617121 2.687373 23 C 8.502915 8.397735 6.064535 4.789396 4.902351 24 C 8.808775 8.382800 6.024599 4.833291 4.740812 25 C 10.211181 9.655212 7.301358 6.185116 5.972723 26 C 11.292238 10.882435 8.499365 7.339257 7.181430 27 C 12.584900 12.072729 9.697275 8.585149 8.355000 28 C 12.902936 12.175662 9.859257 8.844173 8.507641 29 C 11.977600 11.100281 8.855103 7.920848 7.522660 30 C 10.613671 9.797233 7.528455 6.552868 6.197516 31 C 14.299398 13.510973 11.215709 10.236606 9.863034 32 H 1.080589 3.137188 4.464567 4.892117 5.500403 33 H 3.150956 1.079889 2.879946 4.054625 4.431498 34 H 5.195486 5.483841 4.174844 2.766731 2.218505 35 H 7.453131 6.918803 6.345328 5.377941 3.813677 36 H 5.973243 4.902679 2.750856 2.174935 2.208852 37 H 9.268185 9.315237 7.001966 5.728549 5.882071 38 H 11.217606 11.003685 8.618577 7.404152 7.350099 39 H 13.432603 13.013966 10.621306 9.482142 9.287243 40 H 12.407926 11.373740 9.223754 8.393309 7.924264 41 H 9.942472 8.981390 6.797550 5.919192 5.502515 42 H 4.148706 2.668296 1.085134 2.174779 2.907748 43 H 3.892970 3.180759 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446141 0.000000 19 C 2.772565 2.378438 1.349006 0.000000 20 C 2.436824 2.723940 2.345388 1.333446 0.000000 21 C 2.638996 3.742990 4.083557 3.662189 2.647697 22 C 3.118522 4.179440 4.711539 4.633936 3.879997 23 C 4.785100 5.670590 6.419862 6.697461 6.157717 24 C 4.861998 5.630193 6.080584 6.236730 5.774411 25 C 6.107237 6.701659 6.966507 7.141313 6.828257 26 C 7.154958 7.721442 8.096248 8.395778 8.118187 27 C 8.359936 8.825150 9.067432 9.361533 9.174510 28 C 8.658042 9.038360 9.058750 9.245211 9.130474 29 C 7.822471 8.191442 8.070414 8.128053 8.011322 30 C 6.521068 6.991100 6.966580 7.000667 6.782327 31 C 10.017512 10.326137 10.263200 10.451484 10.406042 32 H 5.663718 6.312874 7.000939 6.629897 5.798579 33 H 5.513551 6.102981 5.986150 4.899016 3.914099 34 H 1.081342 2.108004 3.394890 3.853740 3.427200 35 H 3.307615 2.181855 1.088657 2.160202 3.324110 36 H 3.477844 4.397163 4.403679 3.725826 2.718626 37 H 5.620931 6.456258 7.292672 7.671444 7.171161 38 H 7.190062 7.817144 8.373455 8.753961 8.426243 39 H 9.207040 9.664449 9.977444 10.338865 10.161263 40 H 8.326538 8.617423 8.319748 8.282323 8.231996 41 H 5.995495 6.454931 6.287509 6.172035 5.937196 42 H 4.304651 5.236401 5.258221 4.251640 2.951454 43 H 4.680550 5.870346 6.284349 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365237 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447337 6.306966 5.211372 4.269111 2.794650 29 C 6.478526 5.512634 4.953627 3.762258 2.420057 30 C 5.120030 4.128586 3.772886 2.484439 1.398628 31 C 8.822947 7.722898 6.621440 5.702782 4.228332 32 H 6.331521 7.342505 9.050891 9.478834 10.911696 33 H 5.010692 6.458488 8.787000 8.609266 9.786040 34 H 2.952388 3.073170 4.322039 4.697053 6.031772 35 H 4.930169 5.374194 6.847935 6.425663 7.132373 36 H 1.084756 2.125568 4.475303 3.907857 4.939757 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228584 6.869501 5.064283 4.650165 3.402000 40 H 6.932063 6.144216 5.894671 4.629253 3.402384 41 H 4.457881 3.726132 4.039133 2.673899 2.143534 42 H 2.759947 4.148505 6.475225 6.207032 7.351426 43 H 3.058079 4.073732 6.035759 6.087746 7.361568 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433682 2.452539 3.717616 32 H 11.926155 13.247697 13.643731 12.776352 11.401928 33 H 11.074120 12.194468 12.175067 11.023365 9.775620 34 H 6.937142 8.214118 8.682708 7.986813 6.666667 35 H 8.197512 9.055917 8.980102 8.023913 7.046061 36 H 6.270657 7.329708 7.304782 6.205593 4.916440 37 H 2.911666 4.247242 5.289120 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631899 9.740245 9.747605 8.640801 7.374780 43 H 8.487647 9.693509 9.917335 8.980495 7.666617 31 32 33 34 35 31 C 0.000000 32 H 15.054406 0.000000 33 H 13.461860 4.166399 0.000000 34 H 10.072998 5.610094 6.085662 0.000000 35 H 10.098897 8.023009 6.978779 4.187789 0.000000 36 H 8.618852 6.900893 4.882269 3.961431 5.184873 37 H 6.628396 9.737023 9.759628 5.032264 7.665589 38 H 4.579111 11.772881 11.295704 6.812627 8.525428 39 H 2.673605 14.052531 13.176731 8.981618 9.940879 40 H 2.673769 13.255216 11.196408 8.610093 8.217764 41 H 4.593547 10.782948 8.885392 6.287704 6.416860 42 H 11.050140 5.198661 2.576492 4.789631 6.248936 43 H 11.272776 4.796775 3.545924 4.768901 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634017 2.243057 0.000000 39 H 8.333282 4.693602 2.450813 0.000000 40 H 6.514201 6.336645 4.950915 4.297953 0.000000 41 H 4.097735 4.789948 4.289929 4.949505 2.475368 42 H 2.495266 7.476718 8.882240 10.717164 8.887314 43 H 3.194468 6.906367 8.551388 10.578063 9.394718 41 42 43 41 H 0.000000 42 H 6.536312 0.000000 43 H 7.010307 1.774698 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): 0.3202117 0.0637647 0.0616383 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 2859.4096126179 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2276. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3426 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2276. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1998 1914. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000000972 0.000000121 -0.000000490 2 9 0.000000593 0.000001924 -0.000000477 3 9 0.000001199 -0.000000146 0.000000730 4 8 -0.000000435 -0.000000041 -0.000000214 5 1 -0.000000405 0.000000084 -0.000000193 6 7 0.000000840 -0.000000137 0.000000531 7 7 0.000000062 -0.000000183 0.000000056 8 7 0.000000441 -0.000000373 0.000000391 9 7 -0.000000290 -0.000000204 -0.000000081 10 7 -0.000000663 -0.000000556 -0.000000062 11 6 0.000000384 0.000000098 0.000000114 12 6 0.000000905 -0.000000429 0.000000510 13 6 0.000000256 -0.000000663 0.000000418 14 6 0.000000019 -0.000000189 0.000000084 15 6 0.000000494 0.000000426 0.000000053 16 6 0.000000407 0.000000881 -0.000000159 17 6 0.000000720 0.000001284 -0.000000173 18 6 0.000001306 0.000001289 0.000000108 19 6 0.000001670 0.000000754 0.000000416 20 6 0.000001174 0.000000289 0.000000362 21 6 0.000000110 -0.000000239 0.000000180 22 6 -0.000000323 -0.000000163 -0.000000120 23 6 -0.000001169 0.000000029 -0.000000587 24 6 -0.000000730 -0.000000155 -0.000000267 25 6 -0.000000714 -0.000000215 -0.000000251 26 6 -0.000001209 -0.000000134 -0.000000495 27 6 -0.000001181 -0.000000182 -0.000000470 28 6 -0.000000683 -0.000000400 -0.000000163 29 6 -0.000000214 -0.000000529 0.000000116 30 6 -0.000000219 -0.000000397 0.000000068 31 6 -0.000000646 -0.000000520 -0.000000148 32 1 0.000000193 0.000000321 -0.000000024 33 1 0.000001238 -0.000000664 0.000000856 34 1 -0.000000102 0.000000963 -0.000000429 35 1 0.000001481 0.000001605 0.000000104 36 1 0.000000367 -0.000000566 0.000000390 37 1 -0.000001575 0.000000164 -0.000000804 38 1 -0.000001572 0.000000029 -0.000000757 39 1 -0.000001540 -0.000000129 -0.000000682 40 1 0.000000170 -0.000000662 0.000000335 41 1 0.000000133 -0.000000502 0.000000258 42 1 0.000000605 -0.000000855 0.000000620 43 1 -0.000000124 -0.000001026 0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001924 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000030 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 25 26 28 39 45 DE= 6.37D-12 DEPred=-1.53D-12 R=-4.16D+00 Trust test=-4.16D+00 RLast= 1.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 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 1 0 1 0 Eigenvalues --- 0.00047 0.00194 0.00283 0.00350 0.00918 Eigenvalues --- 0.01119 0.01487 0.01551 0.01621 0.01819 Eigenvalues --- 0.01851 0.01928 0.01962 0.02029 0.02114 Eigenvalues --- 0.02127 0.02167 0.02171 0.02189 0.02215 Eigenvalues --- 0.02220 0.02234 0.02243 0.02307 0.02378 Eigenvalues --- 0.02480 0.02546 0.02573 0.02614 0.02717 Eigenvalues --- 0.02895 0.03600 0.04100 0.05252 0.05500 Eigenvalues --- 0.05709 0.05847 0.06362 0.06560 0.07480 Eigenvalues --- 0.07668 0.08120 0.09154 0.09923 0.12457 Eigenvalues --- 0.12966 0.14229 0.15750 0.15875 0.15941 Eigenvalues --- 0.15994 0.16002 0.16007 0.16017 0.16091 Eigenvalues --- 0.16539 0.17693 0.19846 0.20113 0.21178 Eigenvalues --- 0.21989 0.22380 0.22758 0.22915 0.23986 Eigenvalues --- 0.24095 0.24244 0.24319 0.24516 0.24982 Eigenvalues --- 0.25105 0.25804 0.25977 0.26360 0.27194 Eigenvalues --- 0.29064 0.29873 0.30697 0.31677 0.32285 Eigenvalues --- 0.33269 0.34041 0.34375 0.34888 0.35009 Eigenvalues --- 0.35185 0.35278 0.35354 0.35424 0.35436 Eigenvalues --- 0.35477 0.35594 0.35617 0.35816 0.35861 Eigenvalues --- 0.36006 0.36219 0.36720 0.40440 0.42205 Eigenvalues --- 0.42461 0.42808 0.44289 0.45990 0.46138 Eigenvalues --- 0.46923 0.47887 0.48176 0.48973 0.49899 Eigenvalues --- 0.50762 0.51291 0.52055 0.52910 0.53565 Eigenvalues --- 0.54344 0.55967 0.56746 0.58773 0.60907 Eigenvalues --- 0.65002 0.67104 1.33879 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-1.79689594D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37216 0.62784 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000462 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.24083 -0.00000 0.00000 -0.00000 -0.00000 3.24083 R3 2.54101 0.00000 0.00000 -0.00000 0.00000 2.54101 R4 2.55794 -0.00000 0.00000 -0.00000 -0.00000 2.55794 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60610 0.00000 -0.00000 0.00000 -0.00000 2.60610 R7 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49689 -0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56053 0.00000 -0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 -0.00000 0.00000 0.00000 2.49263 R11 2.53144 0.00000 -0.00000 0.00000 0.00000 2.53144 R12 2.74701 0.00000 -0.00000 0.00000 0.00000 2.74701 R13 2.45495 -0.00000 -0.00000 -0.00000 -0.00000 2.45495 R14 2.60338 0.00000 -0.00000 0.00000 0.00000 2.60338 R15 2.18740 0.00000 -0.00000 0.00000 -0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 0.00000 -0.00000 0.00000 0.00000 2.86524 R19 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R20 2.06492 0.00000 -0.00000 0.00000 0.00000 2.06492 R21 2.96306 -0.00000 0.00000 0.00000 0.00000 2.96306 R22 2.77293 0.00000 -0.00000 0.00000 -0.00000 2.77293 R23 2.79377 -0.00000 -0.00000 -0.00000 -0.00000 2.79377 R24 2.77556 -0.00000 -0.00000 -0.00000 -0.00000 2.77556 R25 2.98648 0.00000 0.00000 -0.00000 0.00000 2.98648 R26 2.54024 0.00000 0.00000 0.00000 0.00000 2.54024 R27 2.04344 -0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73281 0.00000 -0.00000 0.00000 -0.00000 2.73281 R29 2.54925 0.00000 0.00000 0.00000 0.00000 2.54925 R30 2.05726 0.00000 -0.00000 0.00000 0.00000 2.05726 R31 2.51985 -0.00000 0.00000 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1.79678 0.00000 -0.00000 0.00000 0.00000 1.79678 A4 1.79616 -0.00000 0.00000 -0.00000 -0.00000 1.79616 A5 1.90786 -0.00000 -0.00000 -0.00000 -0.00000 1.90786 A6 2.09492 0.00000 -0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 -0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 0.00000 0.00000 -0.00000 -0.00000 1.95486 A9 1.99789 0.00000 -0.00000 0.00000 0.00000 1.99789 A10 2.15941 0.00000 -0.00000 0.00000 -0.00000 2.15941 A11 2.12589 -0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 0.00000 -0.00000 0.00000 0.00000 1.92604 A13 2.21201 0.00000 -0.00000 0.00000 -0.00000 2.21201 A14 2.14513 -0.00000 0.00000 -0.00000 0.00000 2.14513 A15 1.93105 -0.00000 -0.00000 -0.00000 -0.00000 1.93105 A16 1.88965 0.00000 0.00000 0.00000 0.00000 1.88965 A17 1.90190 0.00000 0.00000 -0.00000 0.00000 1.90190 A18 1.96151 -0.00000 -0.00000 0.00000 0.00000 1.96151 A19 1.87389 0.00000 0.00000 0.00000 0.00000 1.87389 A20 1.90506 -0.00000 -0.00000 0.00000 0.00000 1.90506 A21 1.97114 0.00000 0.00000 -0.00000 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2.12815 -0.00000 -0.00000 0.00000 -0.00000 2.12815 A41 2.05348 -0.00000 -0.00000 0.00000 -0.00000 2.05348 A42 2.11354 -0.00000 -0.00000 -0.00000 -0.00000 2.11354 A43 2.10864 0.00000 0.00000 -0.00000 0.00000 2.10864 A44 2.18929 0.00000 0.00000 -0.00000 -0.00000 2.18929 A45 2.02630 -0.00000 -0.00000 0.00000 0.00000 2.02630 A46 2.14647 -0.00000 -0.00000 -0.00000 -0.00000 2.14647 A47 1.92983 0.00000 -0.00000 0.00000 -0.00000 1.92983 A48 1.94079 0.00000 0.00000 0.00000 0.00000 1.94079 A49 1.98896 -0.00000 -0.00000 0.00000 0.00000 1.98896 A50 2.19489 0.00000 -0.00000 -0.00000 -0.00000 2.19489 A51 2.09905 -0.00000 0.00000 0.00000 0.00000 2.09905 A52 1.93382 -0.00000 -0.00000 0.00000 0.00000 1.93382 A53 2.10020 0.00000 -0.00000 0.00000 0.00000 2.10020 A54 2.24914 0.00000 0.00000 -0.00000 -0.00000 2.24914 A55 1.99344 -0.00000 -0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 -0.00000 0.00000 0.00000 0.00000 2.07771 A57 2.21203 0.00000 -0.00000 -0.00000 -0.00000 2.21203 A58 2.12019 -0.00000 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3.14156 A77 3.14184 -0.00000 -0.00000 -0.00000 -0.00000 3.14184 D1 0.00921 0.00000 -0.00000 -0.00000 -0.00000 0.00921 D2 3.12518 0.00000 0.00000 -0.00000 -0.00000 3.12518 D3 -0.00784 -0.00000 0.00000 0.00000 0.00000 -0.00784 D4 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D5 -0.81324 0.00000 0.00000 0.00000 0.00000 -0.81324 D6 1.73356 -0.00000 0.00000 0.00000 0.00000 1.73356 D7 2.95455 -0.00000 0.00000 0.00000 0.00000 2.95455 D8 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D9 3.13399 0.00000 -0.00000 0.00000 -0.00000 3.13399 D10 0.00769 -0.00000 -0.00000 -0.00000 -0.00000 0.00769 D11 -3.13187 0.00000 0.00000 0.00000 0.00000 -3.13187 D12 -0.00009 -0.00000 -0.00000 0.00000 -0.00000 -0.00009 D13 3.12650 -0.00000 -0.00000 -0.00000 -0.00000 3.12650 D14 0.00525 0.00000 0.00000 -0.00000 0.00000 0.00525 D15 -3.13693 0.00000 0.00000 -0.00000 0.00000 -3.13693 D16 -0.00506 0.00000 0.00000 -0.00000 0.00000 -0.00506 D17 3.13459 -0.00000 -0.00000 -0.00000 -0.00000 3.13459 D18 -3.12954 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0.00025 D91 0.00010 0.00000 -0.00000 0.00000 0.00000 0.00010 D92 -3.14133 -0.00000 -0.00000 0.00000 -0.00000 -3.14133 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D95 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.14151 -0.00000 0.00000 -0.00000 0.00000 -3.14151 D97 -0.00023 -0.00000 0.00000 -0.00000 0.00000 -0.00023 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14121 0.00000 0.00000 -0.00000 0.00000 3.14121 D100 -0.00026 0.00000 0.00000 -0.00000 0.00000 -0.00026 D101 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14158 0.00000 0.00000 -0.00000 0.00000 3.14158 D104 0.00019 0.00000 0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 0.00000 -0.00000 0.00000 0.00000 0.00013 D106 3.14157 0.00000 -0.00000 0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00022 0.00000 -0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 -0.00000 -0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 -0.00000 0.00000 0.00000 0.00000 3.14148 D112 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 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=-9.287575D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733018 5.276208 7.319076 2 9 0 -1.124213 7.878412 3.771815 3 9 0 3.834149 9.718472 3.960915 4 8 0 3.139144 5.677425 4.877608 5 1 0 3.376323 5.429708 3.957938 6 7 0 5.318601 7.406526 0.969539 7 7 0 4.495086 6.001975 2.519035 8 7 0 4.997052 7.113100 3.110123 9 7 0 2.016971 7.547542 8.471805 10 7 0 -0.448153 9.374186 15.437711 11 6 0 4.708246 6.228167 1.237131 12 6 0 5.478252 7.936429 2.169351 13 6 0 4.934064 7.260090 4.554955 14 6 0 3.530432 6.987304 5.059258 15 6 0 2.380814 8.044516 4.920499 16 6 0 1.044593 7.520269 4.566459 17 6 0 0.090860 8.347828 4.105463 18 6 0 0.283464 9.778360 4.193804 19 6 0 1.558934 10.217529 4.182587 20 6 0 2.589599 9.395874 4.384309 21 6 0 3.039593 7.615152 6.291357 22 6 0 2.290496 6.927908 7.363244 23 6 0 1.090030 5.482127 8.895557 24 6 0 1.333209 6.743668 9.357345 25 6 0 0.942607 7.293541 10.668629 26 6 0 0.246629 6.522436 11.606412 27 6 0 -0.113192 7.052125 12.832583 28 6 0 0.221093 8.374179 13.142837 29 6 0 0.916088 9.154769 12.215174 30 6 0 1.270782 8.614324 10.991110 31 6 0 -0.149292 8.927530 14.412507 32 1 0 4.413391 5.519016 0.476975 33 1 0 5.925081 8.892320 2.399080 34 1 0 0.837688 6.466685 4.694727 35 1 0 -0.579333 10.398589 4.430597 36 1 0 3.646648 8.420315 6.691224 37 1 0 0.580455 4.667278 9.387235 38 1 0 -0.020275 5.496191 11.383064 39 1 0 -0.652143 6.446675 13.551890 40 1 0 1.175000 10.179338 12.455912 41 1 0 1.809063 9.212597 10.267118 42 1 0 5.278736 8.256706 4.810831 43 1 0 5.595411 6.522610 5.016212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245789 0.000000 3 F 5.951950 5.292158 0.000000 4 O 2.845862 4.923751 4.201596 0.000000 5 H 3.744498 5.126950 4.313132 0.981535 0.000000 6 N 7.596795 7.041682 4.061653 4.797169 4.075633 7 N 5.585351 6.055328 4.040817 2.739850 1.910382 8 N 5.634126 6.204307 2.977273 2.938875 2.485832 9 N 2.562884 5.662722 5.325711 4.204149 5.167984 10 N 9.352174 11.780812 12.254529 11.749490 12.726771 11 C 6.837271 6.570046 4.512790 4.002308 3.132786 12 C 6.900958 6.794395 3.014707 4.231924 3.728377 13 C 4.671493 6.139898 2.757959 2.414678 2.476546 14 C 3.356386 4.910938 2.959371 1.379088 1.913834 15 C 3.719724 3.692192 2.415597 2.485965 2.958849 16 C 3.617547 2.337402 3.602832 2.807139 3.190253 17 C 4.739077 1.344647 3.988956 4.125444 4.396755 18 C 5.669031 2.401965 3.558818 5.043823 5.341553 19 C 5.855299 3.583222 2.339829 4.857228 5.126071 20 C 5.130131 4.058354 1.353601 3.791069 4.065858 21 C 2.869495 4.873878 3.238245 2.400704 3.214716 22 C 1.743802 5.045995 4.663255 2.909003 3.875531 23 C 1.714972 6.074355 7.058859 4.514524 5.441504 24 C 2.543192 6.206828 6.650234 4.946344 5.920677 25 C 3.989221 7.223563 7.696410 6.400979 7.377684 26 C 4.705708 8.068383 9.029871 7.372754 8.335959 27 C 6.079567 9.154368 10.069628 8.703397 9.673071 28 C 6.767535 9.480068 9.958362 9.170688 10.148288 29 C 6.299396 8.779649 8.773005 8.418656 9.386735 30 C 4.984026 7.641714 7.563969 7.034988 8.002537 31 C 8.197073 10.736641 11.212902 10.596759 11.574228 32 H 7.352395 6.862054 5.487148 4.584144 3.633262 33 H 7.406485 7.252927 2.737490 4.923423 4.573389 34 H 3.017626 2.587236 4.482340 2.439893 2.839516 35 H 6.318946 2.661237 4.490209 6.026298 6.368705 36 H 3.733844 5.619406 3.029018 3.327192 4.060500 37 H 2.444684 6.689560 8.096050 5.282426 6.154304 38 H 4.431526 8.051383 9.368699 7.234344 8.165403 39 H 6.775467 9.895585 11.082340 9.497830 10.454984 40 H 7.123143 9.273305 8.913385 9.030824 9.981001 41 H 4.918526 7.250733 6.642670 6.581289 7.521456 42 H 5.267521 6.497724 2.223948 3.351866 3.512623 43 H 4.666346 6.967071 3.798582 2.601307 2.690489 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197845 6.630634 6.149575 0.000000 10 N 15.698890 14.237261 13.664999 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830979 15.431862 12 C 1.321300 2.197955 1.339581 7.200878 14.602698 13 C 3.608950 2.433212 1.453655 4.892216 12.323637 14 C 4.483202 2.890356 2.442524 3.774906 11.368317 15 C 4.964646 3.795939 3.315072 3.604323 10.971910 16 C 5.587300 4.289879 4.231860 4.024673 11.128765 17 C 6.168415 5.236123 5.156159 4.838937 11.391391 18 C 6.432269 5.899466 5.522308 5.126684 11.274930 19 C 5.688631 5.399935 4.754821 5.073068 11.463744 20 C 4.802668 4.316096 3.553933 4.522374 11.463250 21 C 5.793026 4.353299 3.768813 2.409291 9.945570 22 C 7.090696 5.402215 5.044679 1.299104 8.870258 23 C 9.187268 7.247391 7.169110 2.303199 7.766203 24 C 9.310104 7.570341 7.251760 1.377652 6.860300 25 C 10.641167 8.983547 8.579167 2.458619 5.385855 26 C 11.817343 10.044933 9.752043 3.743088 4.826390 27 C 13.052272 11.344969 10.983832 4.878465 3.505831 28 C 13.232918 11.694423 11.182820 5.072183 2.591206 29 C 12.202573 10.805760 10.184529 4.219944 3.506286 30 C 10.875454 9.433798 8.845831 2.835792 4.827462 31 C 14.591940 13.099000 12.550733 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589242 16.196314 33 H 2.149183 3.226976 2.128954 7.345730 14.520888 34 H 5.902450 4.280906 4.497681 4.101863 11.203510 35 H 7.464381 6.980975 6.605616 5.585752 11.055459 36 H 6.046559 4.896465 4.044340 2.566720 9.704550 37 H 10.040474 8.017351 8.055465 3.346268 7.734421 38 H 11.857255 9.960688 9.809665 4.102906 5.626907 39 H 13.960181 12.182594 11.890670 5.843230 3.488302 40 H 12.521769 11.278957 10.552425 4.848543 3.489129 41 H 10.100679 8.806565 8.111334 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954267 12.123390 43 H 4.151324 2.778069 2.083239 5.079060 12.379975 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070895 3.611981 1.516217 0.000000 15 C 4.720516 4.144228 2.695928 1.567984 0.000000 16 C 5.116279 5.057336 3.898180 2.589653 1.478400 17 C 5.834427 5.739492 4.984158 3.819870 2.449525 18 C 6.397225 5.871707 5.300961 4.368273 2.816590 19 C 5.874428 4.961613 4.502956 3.884549 2.437619 20 C 4.942445 3.921778 3.176037 2.672440 1.468761 21 C 5.500303 4.800127 2.594259 1.467374 1.580378 22 C 6.623022 6.177009 3.871083 2.617121 2.687373 23 C 8.502915 8.397735 6.064534 4.789396 4.902351 24 C 8.808774 8.382800 6.024600 4.833291 4.740811 25 C 10.211181 9.655212 7.301360 6.185116 5.972721 26 C 11.292237 10.882435 8.499367 7.339257 7.181428 27 C 12.584900 12.072729 9.697277 8.585150 8.354998 28 C 12.902936 12.175662 9.859260 8.844173 8.507638 29 C 11.977600 11.100282 8.855106 7.920848 7.522657 30 C 10.613671 9.797233 7.528458 6.552868 6.197513 31 C 14.299398 13.510974 11.215712 10.236607 9.863030 32 H 1.080589 3.137188 4.464567 4.892117 5.500403 33 H 3.150956 1.079889 2.879946 4.054624 4.431496 34 H 5.195487 5.483841 4.174844 2.766731 2.218504 35 H 7.453129 6.918800 6.345327 5.377941 3.813677 36 H 5.973243 4.902678 2.750856 2.174935 2.208852 37 H 9.268184 9.315236 7.001965 5.728549 5.882071 38 H 11.217605 11.003685 8.618578 7.404152 7.350097 39 H 13.432603 13.013966 10.621309 9.482142 9.287240 40 H 12.407927 11.373740 9.223758 8.393309 7.924260 41 H 9.942472 8.981391 6.797552 5.919193 5.502512 42 H 4.148706 2.668296 1.085134 2.174779 2.907748 43 H 3.892970 3.180759 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446141 0.000000 19 C 2.772565 2.378439 1.349006 0.000000 20 C 2.436825 2.723940 2.345387 1.333446 0.000000 21 C 2.638996 3.742990 4.083558 3.662190 2.647697 22 C 3.118521 4.179439 4.711539 4.633937 3.879997 23 C 4.785099 5.670589 6.419863 6.697461 6.157717 24 C 4.861995 5.630189 6.080582 6.236729 5.774410 25 C 6.107232 6.701652 6.966502 7.141310 6.828255 26 C 7.154953 7.721435 8.096243 8.395775 8.118185 27 C 8.359930 8.825141 9.067425 9.361529 9.174507 28 C 8.658035 9.038351 9.058741 9.245206 9.130471 29 C 7.822464 8.191433 8.070405 8.128047 8.011318 30 C 6.521062 6.991092 6.966573 7.000662 6.782324 31 C 10.017505 10.326127 10.263190 10.451478 10.406038 32 H 5.663718 6.312874 7.000938 6.629897 5.798578 33 H 5.513549 6.102978 5.986146 4.899013 3.914096 34 H 1.081342 2.108004 3.394890 3.853740 3.427200 35 H 3.307615 2.181855 1.088657 2.160202 3.324110 36 H 3.477843 4.397163 4.403680 3.725827 2.718626 37 H 5.620931 6.456258 7.292673 7.671445 7.171161 38 H 7.190058 7.817139 8.373451 8.753959 8.426241 39 H 9.207034 9.664441 9.977437 10.338860 10.161260 40 H 8.326531 8.617412 8.319738 8.282316 8.231992 41 H 5.995489 6.454924 6.287501 6.172030 5.937193 42 H 4.304651 5.236401 5.258221 4.251640 2.951454 43 H 4.680550 5.870346 6.284349 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365237 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447338 6.306966 5.211372 4.269111 2.794650 29 C 6.478526 5.512634 4.953627 3.762258 2.420057 30 C 5.120030 4.128586 3.772886 2.484439 1.398628 31 C 8.822947 7.722898 6.621440 5.702782 4.228332 32 H 6.331521 7.342505 9.050891 9.478833 10.911696 33 H 5.010691 6.458487 8.786999 8.609266 9.786040 34 H 2.952387 3.073168 4.322037 4.697049 6.031766 35 H 4.930170 5.374194 6.847937 6.425660 7.132368 36 H 1.084756 2.125568 4.475303 3.907858 4.939758 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228584 6.869501 5.064282 4.650165 3.402000 40 H 6.932063 6.144216 5.894671 4.629253 3.402384 41 H 4.457881 3.726132 4.039134 2.673899 2.143534 42 H 2.759947 4.148505 6.475225 6.207033 7.351428 43 H 3.058079 4.073732 6.035759 6.087748 7.361572 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433682 2.452539 3.717616 32 H 11.926154 13.247696 13.643731 12.776352 11.401928 33 H 11.074120 12.194468 12.175067 11.023366 9.775621 34 H 6.937136 8.214111 8.682700 7.986805 6.666660 35 H 8.197506 9.055909 8.980092 8.023902 7.046052 36 H 6.270658 7.329710 7.304784 6.205595 4.916442 37 H 2.911666 4.247242 5.289120 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631901 9.740247 9.747608 8.640805 7.374783 43 H 8.487651 9.693514 9.917340 8.980500 7.666622 31 32 33 34 35 31 C 0.000000 32 H 15.054405 0.000000 33 H 13.461860 4.166399 0.000000 34 H 10.072990 5.610096 6.085661 0.000000 35 H 10.098885 8.023008 6.978775 4.187789 0.000000 36 H 8.618854 6.900893 4.882268 3.961430 5.184874 37 H 6.628396 9.737022 9.759627 5.032263 7.665591 38 H 4.579111 11.772880 11.295704 6.812621 8.525424 39 H 2.673605 14.052530 13.176731 8.981611 9.940871 40 H 2.673769 13.255215 11.196408 8.610085 8.217751 41 H 4.593547 10.782948 8.885392 6.287697 6.416852 42 H 11.050144 5.198662 2.576492 4.789631 6.248936 43 H 11.272782 4.796775 3.545925 4.768901 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634018 2.243057 0.000000 39 H 8.333283 4.693602 2.450813 0.000000 40 H 6.514203 6.336645 4.950915 4.297953 0.000000 41 H 4.097737 4.789948 4.289929 4.949505 2.475368 42 H 2.495266 7.476718 8.882241 10.717166 8.887318 43 H 3.194468 6.906366 8.551390 10.578067 9.394724 41 42 43 41 H 0.000000 42 H 6.536315 0.000000 43 H 7.010312 1.774698 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): 0.3202119 0.0637647 0.0616383 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 2859.4097737341 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000005 -0.000002 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1656. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 2634 2459. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1656. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2465 2408. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 A.U. after 2 cycles NFock= 2 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 -0.000001036 0.000000162 -0.000000508 2 9 0.000000592 0.000001916 -0.000000517 3 9 0.000001149 -0.000000149 0.000000740 4 8 -0.000000408 -0.000000040 -0.000000216 5 1 -0.000000404 0.000000079 -0.000000183 6 7 0.000000928 -0.000000216 0.000000580 7 7 -0.000000026 -0.000000168 0.000000048 8 7 0.000000428 -0.000000346 0.000000430 9 7 -0.000000165 -0.000000218 -0.000000051 10 7 -0.000000606 -0.000000555 0.000000048 11 6 0.000000444 0.000000123 0.000000067 12 6 0.000000886 -0.000000422 0.000000449 13 6 0.000000216 -0.000000644 0.000000431 14 6 -0.000000002 -0.000000186 0.000000101 15 6 0.000000458 0.000000467 0.000000097 16 6 0.000000444 0.000000890 -0.000000135 17 6 0.000000732 0.000001189 -0.000000178 18 6 0.000001301 0.000001379 0.000000073 19 6 0.000001661 0.000000717 0.000000413 20 6 0.000001253 0.000000264 0.000000386 21 6 0.000000092 -0.000000209 0.000000164 22 6 -0.000000351 -0.000000162 -0.000000167 23 6 -0.000001207 0.000000030 -0.000000610 24 6 -0.000000748 -0.000000186 -0.000000263 25 6 -0.000000731 -0.000000205 -0.000000264 26 6 -0.000001229 -0.000000143 -0.000000459 27 6 -0.000001127 -0.000000098 -0.000000424 28 6 -0.000000683 -0.000000377 -0.000000096 29 6 -0.000000266 -0.000000577 0.000000193 30 6 -0.000000254 -0.000000354 0.000000077 31 6 -0.000000628 -0.000000597 -0.000000400 32 1 0.000000205 0.000000310 -0.000000012 33 1 0.000001246 -0.000000669 0.000000868 34 1 -0.000000103 0.000000970 -0.000000443 35 1 0.000001467 0.000001603 0.000000099 36 1 0.000000356 -0.000000578 0.000000393 37 1 -0.000001583 0.000000168 -0.000000804 38 1 -0.000001564 0.000000022 -0.000000762 39 1 -0.000001508 -0.000000135 -0.000000689 40 1 0.000000170 -0.000000678 0.000000322 41 1 0.000000118 -0.000000494 0.000000237 42 1 0.000000604 -0.000000855 0.000000616 43 1 -0.000000124 -0.000001028 0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001916 RMS 0.000000656 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 0.000000070 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 25 26 28 39 46 Trust test= 0.00D+00 RLast= 1.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 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 1 0 1 0 Eigenvalues --- 0.00033 0.00217 0.00331 0.00488 0.00955 Eigenvalues --- 0.01189 0.01462 0.01541 0.01603 0.01828 Eigenvalues --- 0.01850 0.01925 0.01983 0.02031 0.02115 Eigenvalues --- 0.02144 0.02163 0.02172 0.02189 0.02218 Eigenvalues --- 0.02233 0.02241 0.02250 0.02297 0.02396 Eigenvalues --- 0.02446 0.02549 0.02572 0.02600 0.02779 Eigenvalues --- 0.03041 0.03598 0.04060 0.05228 0.05601 Eigenvalues --- 0.05711 0.05846 0.06440 0.06600 0.07498 Eigenvalues --- 0.07651 0.08242 0.09141 0.10152 0.12376 Eigenvalues --- 0.12859 0.13877 0.15730 0.15875 0.15935 Eigenvalues --- 0.15993 0.16002 0.16007 0.16017 0.16100 Eigenvalues --- 0.16532 0.17772 0.19675 0.19969 0.21226 Eigenvalues --- 0.21987 0.22309 0.22825 0.22898 0.23938 Eigenvalues --- 0.24116 0.24282 0.24347 0.24616 0.24982 Eigenvalues --- 0.25112 0.25820 0.25979 0.26333 0.27396 Eigenvalues --- 0.29118 0.29886 0.30761 0.31703 0.32110 Eigenvalues --- 0.33268 0.33968 0.34380 0.34736 0.35023 Eigenvalues --- 0.35151 0.35282 0.35362 0.35421 0.35455 Eigenvalues --- 0.35475 0.35620 0.35625 0.35819 0.35891 Eigenvalues --- 0.36006 0.36240 0.36627 0.40416 0.42267 Eigenvalues --- 0.42686 0.42886 0.43916 0.45994 0.46183 Eigenvalues --- 0.46931 0.47989 0.48220 0.48937 0.49889 Eigenvalues --- 0.50627 0.51314 0.52121 0.52908 0.53844 Eigenvalues --- 0.54661 0.55930 0.56833 0.58729 0.60857 Eigenvalues --- 0.65014 0.67097 1.31379 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-9.86260794D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79301 0.20699 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002642 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.24083 0.00000 0.00000 -0.00000 -0.00000 3.24083 R3 2.54101 0.00000 -0.00000 -0.00000 -0.00000 2.54101 R4 2.55794 -0.00000 0.00000 -0.00000 -0.00000 2.55794 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60610 0.00000 0.00000 0.00000 0.00000 2.60610 R7 2.55824 -0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49689 -0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56053 0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 0.00000 -0.00000 -0.00000 -0.00000 2.49263 R11 2.53144 0.00000 -0.00000 0.00000 0.00000 2.53144 R12 2.74701 0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60338 0.00000 -0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 -0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 0.00000 -0.00000 -0.00000 -0.00000 2.86524 R19 2.05061 -0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06492 0.00000 -0.00000 0.00000 0.00000 2.06492 R21 2.96306 -0.00000 -0.00000 -0.00000 -0.00000 2.96306 R22 2.77293 -0.00000 0.00000 0.00000 0.00000 2.77293 R23 2.79377 -0.00000 0.00000 0.00000 0.00000 2.79377 R24 2.77556 -0.00000 0.00000 0.00000 0.00000 2.77556 R25 2.98648 0.00000 -0.00000 -0.00000 -0.00000 2.98648 R26 2.54024 -0.00000 -0.00000 -0.00000 -0.00000 2.54024 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73281 0.00000 0.00000 0.00000 0.00000 2.73281 R29 2.54925 0.00000 -0.00000 -0.00000 -0.00000 2.54925 R30 2.05726 0.00000 -0.00000 -0.00000 -0.00000 2.05726 R31 2.51985 -0.00000 0.00000 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0.00000 2.12019 A59 2.08866 0.00000 -0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 -0.00000 -0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 -0.00000 0.00000 0.00000 0.00000 2.10874 A62 2.10157 -0.00000 -0.00000 -0.00000 -0.00000 2.10157 A63 2.07288 0.00000 -0.00000 0.00000 0.00000 2.07288 A64 2.09030 0.00000 -0.00000 0.00000 0.00000 2.09030 A65 2.09876 -0.00000 0.00000 0.00000 0.00000 2.09876 A66 2.09412 0.00000 -0.00000 -0.00000 -0.00000 2.09412 A67 2.09399 0.00000 0.00000 -0.00000 -0.00000 2.09399 A68 2.09391 -0.00000 -0.00000 -0.00000 -0.00000 2.09391 A69 2.09528 -0.00000 0.00000 0.00000 0.00000 2.09528 A70 2.09018 0.00000 -0.00000 0.00000 0.00000 2.09018 A71 2.09368 0.00000 -0.00000 -0.00000 -0.00000 2.09368 A72 2.09932 -0.00000 0.00000 0.00000 0.00000 2.09932 A73 2.10883 -0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07645 0.00000 -0.00000 -0.00000 -0.00000 2.07645 A75 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 A76 3.14156 -0.00000 -0.00000 -0.00000 -0.00000 3.14156 A77 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0.00000 -0.00000 -0.00000 3.04230 D55 -2.52081 0.00000 0.00000 0.00000 0.00000 -2.52081 D56 0.49078 0.00000 0.00000 0.00000 0.00000 0.49078 D57 1.19138 -0.00000 0.00000 0.00000 0.00000 1.19138 D58 -2.08021 -0.00000 0.00000 -0.00000 -0.00000 -2.08021 D59 -0.21488 -0.00000 0.00000 0.00000 0.00000 -0.21488 D60 -2.56671 -0.00000 -0.00000 -0.00000 -0.00000 -2.56671 D61 2.31336 -0.00000 -0.00000 0.00000 0.00000 2.31336 D62 -0.03848 -0.00000 -0.00000 0.00000 0.00000 -0.03848 D63 3.13313 -0.00000 -0.00000 -0.00000 -0.00000 3.13313 D64 -0.20400 -0.00000 -0.00000 -0.00000 -0.00000 -0.20400 D65 -0.02304 -0.00000 0.00000 0.00000 0.00000 -0.02304 D66 2.92301 0.00000 0.00000 0.00000 0.00000 2.92301 D67 -2.84901 0.00000 0.00000 0.00000 0.00000 -2.84901 D68 0.46869 0.00000 0.00000 0.00000 0.00000 0.46869 D69 0.48420 -0.00000 0.00000 0.00000 0.00000 0.48420 D70 -2.48129 -0.00000 0.00000 0.00000 0.00000 -2.48129 D71 -0.25702 0.00000 -0.00000 0.00000 0.00000 -0.25702 D72 2.69608 0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 0.00025 D91 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D92 -3.14133 0.00000 0.00000 -0.00000 -0.00000 -3.14133 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14143 D94 0.00009 0.00000 0.00000 0.00000 0.00000 0.00010 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00015 D96 -3.14151 -0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00023 0.00000 -0.00000 0.00000 0.00000 -0.00023 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 D100 -0.00026 -0.00000 -0.00000 0.00000 0.00000 -0.00026 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14158 -0.00000 -0.00000 0.00000 0.00000 3.14158 D104 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D105 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.783694D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732979 5.276222 7.319064 2 9 0 -1.124214 7.878389 3.771767 3 9 0 3.834135 9.718475 3.960907 4 8 0 3.139143 5.677429 4.877613 5 1 0 3.376328 5.429710 3.957945 6 7 0 5.318633 7.406522 0.969556 7 7 0 4.495100 6.001978 2.519050 8 7 0 4.997060 7.113106 3.110138 9 7 0 2.016954 7.547549 8.471804 10 7 0 -0.448092 9.374166 15.437743 11 6 0 4.708275 6.228164 1.237147 12 6 0 5.478270 7.936430 2.169367 13 6 0 4.934057 7.260102 4.554968 14 6 0 3.530423 6.987311 5.059260 15 6 0 2.380801 8.044516 4.920487 16 6 0 1.044586 7.520261 4.566436 17 6 0 0.090853 8.347813 4.105426 18 6 0 0.283448 9.778347 4.193765 19 6 0 1.558915 10.217522 4.182559 20 6 0 2.589583 9.395873 4.384293 21 6 0 3.039570 7.615162 6.291353 22 6 0 2.290470 6.927918 7.363238 23 6 0 1.089998 5.482139 8.895547 24 6 0 1.333190 6.743676 9.357342 25 6 0 0.942602 7.293543 10.668632 26 6 0 0.246618 6.522442 11.606413 27 6 0 -0.113188 7.052126 12.832591 28 6 0 0.221121 8.374171 13.142854 29 6 0 0.916121 9.154759 12.215193 30 6 0 1.270799 8.614319 10.991122 31 6 0 -0.149247 8.927516 14.412532 32 1 0 4.413428 5.519009 0.476991 33 1 0 5.925097 8.892322 2.399097 34 1 0 0.837685 6.466677 4.694704 35 1 0 -0.579354 10.398571 4.430549 36 1 0 3.646617 8.420330 6.691222 37 1 0 0.580419 4.667292 9.387224 38 1 0 -0.020304 5.496203 11.383057 39 1 0 -0.652143 6.446677 13.551896 40 1 0 1.175051 10.179322 12.455939 41 1 0 1.809085 9.212590 10.267132 42 1 0 5.278722 8.256721 4.810843 43 1 0 5.595405 6.522628 5.016235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245773 0.000000 3 F 5.951948 5.292156 0.000000 4 O 2.845865 4.923752 4.201596 0.000000 5 H 3.744499 5.126945 4.313131 0.981535 0.000000 6 N 7.596798 7.041684 4.061655 4.797170 4.075635 7 N 5.585353 6.055321 4.040814 2.739849 1.910382 8 N 5.634130 6.204305 2.977273 2.938875 2.485834 9 N 2.562884 5.662750 5.325716 4.204148 5.167984 10 N 9.352174 11.780895 12.254541 11.749488 12.726770 11 C 6.837272 6.570043 4.512789 4.002309 3.132787 12 C 6.900963 6.794398 3.014711 4.231926 3.728380 13 C 4.671499 6.139897 2.757959 2.414678 2.476548 14 C 3.356388 4.910937 2.959371 1.379088 1.913834 15 C 3.719717 3.692192 2.415598 2.485965 2.958847 16 C 3.617535 2.337401 3.602831 2.807140 3.190249 17 C 4.739062 1.344647 3.988955 4.125444 4.396751 18 C 5.669017 2.401965 3.558817 5.043824 5.341550 19 C 5.855288 3.583222 2.339829 4.857228 5.126069 20 C 5.130124 4.058354 1.353601 3.791069 4.065857 21 C 2.869496 4.873879 3.238246 2.400705 3.214716 22 C 1.743802 5.046001 4.663257 2.909003 3.875531 23 C 1.714972 6.074362 7.058860 4.514525 5.441505 24 C 2.543193 6.206855 6.650238 4.946344 5.920677 25 C 3.989221 7.223608 7.696417 6.400978 7.377684 26 C 4.705709 8.068423 9.029876 7.372754 8.335959 27 C 6.079568 9.154421 10.069635 8.703397 9.673071 28 C 6.767536 9.480137 9.958372 9.170686 10.148288 29 C 6.299396 8.779723 8.773017 8.418654 9.386733 30 C 4.984026 7.641778 7.563979 7.034986 8.002535 31 C 8.197074 10.736718 11.212913 10.596757 11.574227 32 H 7.352395 6.862048 5.487146 4.584144 3.633262 33 H 7.406490 7.252935 2.737499 4.923425 4.573391 34 H 3.017615 2.587236 4.482339 2.439893 2.839511 35 H 6.318929 2.661238 4.490209 6.026298 6.368702 36 H 3.733846 5.619408 3.029020 3.327192 4.060501 37 H 2.444684 6.689565 8.096051 5.282428 6.154305 38 H 4.431527 8.051408 9.368703 7.234345 8.165404 39 H 6.775468 9.895634 11.082347 9.497830 10.454985 40 H 7.123143 9.273390 8.913399 9.030821 9.980999 41 H 4.918525 7.250800 6.642681 6.581286 7.521454 42 H 5.267526 6.497723 2.223948 3.351865 3.512624 43 H 4.666356 6.967070 3.798582 2.601307 2.690492 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197847 6.630631 6.149572 0.000000 10 N 15.698891 14.237255 13.664989 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830980 15.431862 12 C 1.321300 2.197955 1.339581 7.200878 14.602693 13 C 3.608950 2.433212 1.453655 4.892210 12.323619 14 C 4.483204 2.890355 2.442525 3.774905 11.368314 15 C 4.964651 3.795936 3.315072 3.604332 10.971931 16 C 5.587304 4.289875 4.231859 4.024692 11.128808 17 C 6.168419 5.236117 5.156158 4.838961 11.391456 18 C 6.432275 5.899462 5.522309 5.126706 11.274996 19 C 5.688637 5.399931 4.754821 5.073083 11.463790 20 C 4.802672 4.316092 3.553934 4.522383 11.463276 21 C 5.793029 4.353298 3.768814 2.409290 9.945568 22 C 7.090698 5.402214 5.044679 1.299104 8.870258 23 C 9.187271 7.247391 7.169111 2.303199 7.766203 24 C 9.310106 7.570339 7.251757 1.377652 6.860300 25 C 10.641169 8.983544 8.579162 2.458619 5.385855 26 C 11.817346 10.044932 9.752040 3.743088 4.826390 27 C 13.052275 11.344966 10.983827 4.878465 3.505831 28 C 13.232920 11.694418 11.182812 5.072183 2.591206 29 C 12.202574 10.805754 10.184520 4.219944 3.506286 30 C 10.875455 9.433793 8.845823 2.835791 4.827462 31 C 14.591941 13.098994 12.550724 6.472171 1.157524 32 H 2.150517 2.099985 3.132927 8.589243 16.196318 33 H 2.149183 3.226975 2.128953 7.345731 14.520881 34 H 5.902451 4.280900 4.497680 4.101883 11.203553 35 H 7.464388 6.980971 6.605616 5.585776 11.055540 36 H 6.046561 4.896465 4.044341 2.566714 9.704539 37 H 10.040478 8.017352 8.055466 3.346268 7.734421 38 H 11.857258 9.960688 9.809664 4.102906 5.626907 39 H 13.960184 12.182593 11.890666 5.843230 3.488301 40 H 12.521769 11.278949 10.552414 4.848543 3.489129 41 H 10.100679 8.806559 8.111324 2.457392 5.644128 42 H 3.934453 3.309116 2.068717 4.954259 12.123369 43 H 4.151323 2.778071 2.083239 5.079048 12.379942 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070896 3.611983 1.516217 0.000000 15 C 4.720516 4.144233 2.695928 1.567984 0.000000 16 C 5.116278 5.057341 3.898179 2.589652 1.478400 17 C 5.834426 5.739497 4.984158 3.819870 2.449525 18 C 6.397225 5.871714 5.300961 4.368273 2.816590 19 C 5.874427 4.961619 4.502955 3.884548 2.437619 20 C 4.942445 3.921783 3.176037 2.672440 1.468761 21 C 5.500304 4.800129 2.594259 1.467374 1.580378 22 C 6.623023 6.177011 3.871082 2.617121 2.687374 23 C 8.502916 8.397737 6.064534 4.789396 4.902352 24 C 8.808775 8.382801 6.024595 4.833291 4.740818 25 C 10.211182 9.655211 7.301351 6.185115 5.972733 26 C 11.292239 10.882435 8.499359 7.339257 7.181438 27 C 12.584902 12.072728 9.697267 8.585148 8.355011 28 C 12.902937 12.175659 9.859245 8.844171 8.507656 29 C 11.977600 11.100278 8.855088 7.920845 7.522676 30 C 10.613671 9.797230 7.528442 6.552865 6.197530 31 C 14.299399 13.510970 11.215695 10.236604 9.863049 32 H 1.080589 3.137188 4.464567 4.892116 5.500402 33 H 3.150956 1.079889 2.879945 4.054627 4.431503 34 H 5.195484 5.483843 4.174843 2.766731 2.218505 35 H 7.453129 6.918808 6.345327 5.377941 3.813677 36 H 5.973244 4.902681 2.750856 2.174935 2.208852 37 H 9.268186 9.315239 7.001966 5.728550 5.882071 38 H 11.217608 11.003686 8.618575 7.404152 7.350103 39 H 13.432605 13.013966 10.621300 9.482141 9.287252 40 H 12.407926 11.373734 9.223737 8.393305 7.924283 41 H 9.942471 8.981386 6.797534 5.919189 5.502532 42 H 4.148706 2.668296 1.085134 2.174779 2.907748 43 H 3.892970 3.180757 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344238 0.000000 18 C 2.411880 1.446141 0.000000 19 C 2.772564 2.378438 1.349006 0.000000 20 C 2.436824 2.723940 2.345388 1.333446 0.000000 21 C 2.638997 3.742991 4.083558 3.662188 2.647697 22 C 3.118526 4.179444 4.711543 4.633938 3.879998 23 C 4.785103 5.670594 6.419866 6.697462 6.157718 24 C 4.862012 5.630211 6.080601 6.236741 5.774417 25 C 6.107258 6.701688 6.966536 7.141332 6.828269 26 C 7.154976 7.721466 8.096272 8.395793 8.118196 27 C 8.359959 8.825182 9.067465 9.361555 9.174523 28 C 8.658072 9.038405 9.058796 9.245243 9.130492 29 C 7.822505 8.191493 8.070467 8.128091 8.011343 30 C 6.521099 6.991145 6.966626 7.000700 6.782346 31 C 10.017545 10.326187 10.263252 10.451520 10.406062 32 H 5.663715 6.312870 7.000936 6.629895 5.798577 33 H 5.513556 6.102987 5.986157 4.899024 3.914105 34 H 1.081342 2.108003 3.394890 3.853739 3.427199 35 H 3.307615 2.181856 1.088657 2.160202 3.324110 36 H 3.477845 4.397164 4.403680 3.725827 2.718626 37 H 5.620933 6.456260 7.292674 7.671444 7.171161 38 H 7.190072 7.817157 8.373466 8.753968 8.426247 39 H 9.207061 9.664479 9.977473 10.338884 10.161274 40 H 8.326577 8.617481 8.319811 8.282369 8.232021 41 H 5.995529 6.454981 6.287561 6.172074 5.937218 42 H 4.304651 5.236401 5.258221 4.251640 2.951454 43 H 4.680550 5.870346 6.284349 5.535386 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023626 2.507569 1.399437 27 C 7.283179 5.975519 4.405999 3.776838 2.419854 28 C 7.447337 6.306966 5.211373 4.269112 2.794650 29 C 6.478525 5.512633 4.953627 3.762258 2.420058 30 C 5.120029 4.128586 3.772886 2.484439 1.398628 31 C 8.822946 7.722898 6.621440 5.702782 4.228332 32 H 6.331520 7.342505 9.050892 9.478835 10.911698 33 H 5.010694 6.458490 8.787002 8.609266 9.786039 34 H 2.952390 3.073175 4.322044 4.697068 6.031794 35 H 4.930169 5.374197 6.847938 6.425681 7.132407 36 H 1.084757 2.125567 4.475301 3.907853 4.939751 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307002 4.852673 2.724091 2.737089 2.160561 39 H 8.228584 6.869502 5.064284 4.650165 3.402000 40 H 6.932061 6.144216 5.894671 4.629252 3.402384 41 H 4.457879 3.726131 4.039133 2.673898 2.143534 42 H 2.759947 4.148504 6.475224 6.207027 7.351417 43 H 3.058079 4.073730 6.035758 6.087738 7.361554 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783512 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433682 2.452539 3.717616 32 H 11.926157 13.247700 13.643734 12.776355 11.401930 33 H 11.074119 12.194466 12.175062 11.023360 9.775616 34 H 6.937161 8.214142 8.682738 7.986846 6.666696 35 H 8.197538 9.055955 8.980157 8.023977 7.046116 36 H 6.270652 7.329702 7.304774 6.205583 4.916431 37 H 2.911667 4.247243 5.289121 5.314835 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397529 39 H 2.144392 1.083716 2.155258 3.402930 3.867032 40 H 3.867357 3.403055 2.154160 1.083850 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631892 9.740235 9.747591 8.640785 7.374766 43 H 8.487636 9.693494 9.917312 8.980469 7.666594 31 32 33 34 35 31 C 0.000000 32 H 15.054409 0.000000 33 H 13.461854 4.166399 0.000000 34 H 10.073031 5.610090 6.085666 0.000000 35 H 10.098960 8.023006 6.978787 4.187789 0.000000 36 H 8.618843 6.900893 4.882272 3.961432 5.184874 37 H 6.628396 9.737024 9.759630 5.032268 7.665590 38 H 4.579111 11.772883 11.295705 6.812638 8.525440 39 H 2.673604 14.052534 13.176729 8.981639 9.940912 40 H 2.673769 13.255218 11.196400 8.610130 8.217840 41 H 4.593547 10.782949 8.885386 6.287735 6.416923 42 H 11.050124 5.198661 2.576491 4.789630 6.248936 43 H 11.272751 4.796775 3.545921 4.768901 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545746 0.000000 38 H 6.634015 2.243058 0.000000 39 H 8.333277 4.693603 2.450813 0.000000 40 H 6.514189 6.336645 4.950914 4.297952 0.000000 41 H 4.097723 4.789947 4.289929 4.949505 2.475369 42 H 2.495267 7.476718 8.882237 10.717156 8.887294 43 H 3.194468 6.906367 8.551384 10.578050 9.394687 41 42 43 41 H 0.000000 42 H 6.536294 0.000000 43 H 7.010280 1.774698 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): 0.3202107 0.0637646 0.0616382 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 2859.4089393329 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000016 0.000005 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 202. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2867 931. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 202. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 1149 254. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000000953 0.000000181 -0.000000468 2 9 0.000000599 0.000001897 -0.000000478 3 9 0.000001526 -0.000000090 0.000000649 4 8 -0.000000650 0.000000088 -0.000000014 5 1 -0.000000299 0.000000127 -0.000000278 6 7 0.000000821 -0.000000181 0.000000365 7 7 0.000000121 -0.000000086 0.000000037 8 7 0.000000381 -0.000000434 0.000000182 9 7 -0.000000298 -0.000000280 -0.000000055 10 7 -0.000000735 -0.000000444 0.000000111 11 6 0.000000296 -0.000000011 0.000000170 12 6 0.000000928 -0.000000365 0.000000890 13 6 0.000000307 -0.000000731 0.000000449 14 6 0.000000186 -0.000000243 -0.000000010 15 6 0.000000505 0.000000105 0.000000050 16 6 0.000000284 0.000000792 -0.000000210 17 6 0.000000876 0.000001881 -0.000000182 18 6 0.000001260 0.000000899 0.000000248 19 6 0.000001119 0.000000928 0.000000377 20 6 0.000001149 0.000000289 0.000000383 21 6 0.000000057 -0.000000383 0.000000294 22 6 -0.000000224 -0.000000016 -0.000000170 23 6 -0.000001235 -0.000000008 -0.000000408 24 6 -0.000000699 -0.000000159 -0.000000360 25 6 -0.000000742 -0.000000306 -0.000000227 26 6 -0.000001208 -0.000000164 -0.000000407 27 6 -0.000001137 -0.000000367 -0.000000619 28 6 -0.000000659 -0.000000365 -0.000000231 29 6 -0.000000175 -0.000000521 -0.000000033 30 6 -0.000000214 -0.000000245 0.000000111 31 6 -0.000000604 -0.000000598 -0.000000239 32 1 0.000000210 0.000000346 -0.000000051 33 1 0.000001261 -0.000000631 0.000000787 34 1 -0.000000076 0.000000953 -0.000000392 35 1 0.000001634 0.000001574 0.000000033 36 1 0.000000395 -0.000000564 0.000000321 37 1 -0.000001595 0.000000154 -0.000000825 38 1 -0.000001567 0.000000042 -0.000000731 39 1 -0.000001537 -0.000000175 -0.000000670 40 1 0.000000155 -0.000000605 0.000000306 41 1 0.000000079 -0.000000479 0.000000308 42 1 0.000000628 -0.000000865 0.000000617 43 1 -0.000000171 -0.000000942 0.000000371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001897 RMS 0.000000659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000349 RMS 0.000000067 Search for a local minimum. Step number 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 24 25 26 28 39 47 DE= -3.00D-11 DEPred=-1.78D-11 R= 1.68D+00 Trust test= 1.68D+00 RLast= 5.70D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 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 1 0 1 0 Eigenvalues --- 0.00043 0.00187 0.00230 0.00361 0.00909 Eigenvalues --- 0.01160 0.01510 0.01543 0.01610 0.01828 Eigenvalues --- 0.01853 0.01921 0.01986 0.02021 0.02114 Eigenvalues --- 0.02136 0.02154 0.02171 0.02189 0.02217 Eigenvalues --- 0.02232 0.02241 0.02242 0.02299 0.02382 Eigenvalues --- 0.02481 0.02552 0.02593 0.02625 0.02782 Eigenvalues --- 0.03050 0.03609 0.04080 0.05235 0.05558 Eigenvalues --- 0.05710 0.05852 0.06413 0.06546 0.07477 Eigenvalues --- 0.07810 0.08293 0.09164 0.09893 0.12472 Eigenvalues --- 0.13101 0.14099 0.15751 0.15876 0.15942 Eigenvalues --- 0.15995 0.16002 0.16012 0.16013 0.16140 Eigenvalues --- 0.16530 0.17760 0.19950 0.20163 0.21196 Eigenvalues --- 0.22000 0.22386 0.22851 0.22906 0.23983 Eigenvalues --- 0.24080 0.24314 0.24433 0.24500 0.24987 Eigenvalues --- 0.25124 0.25852 0.26003 0.26666 0.27760 Eigenvalues --- 0.29250 0.29684 0.30437 0.31892 0.32176 Eigenvalues --- 0.33240 0.34022 0.34420 0.34963 0.35013 Eigenvalues --- 0.35213 0.35323 0.35392 0.35432 0.35448 Eigenvalues --- 0.35477 0.35611 0.35633 0.35832 0.35871 Eigenvalues --- 0.36006 0.36252 0.36626 0.40370 0.42220 Eigenvalues --- 0.42711 0.43004 0.44180 0.46028 0.46299 Eigenvalues --- 0.46922 0.47918 0.48238 0.49290 0.49777 Eigenvalues --- 0.50708 0.51764 0.52001 0.52910 0.53640 Eigenvalues --- 0.54308 0.56059 0.56833 0.59151 0.60766 Eigenvalues --- 0.65050 0.66890 1.37260 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-5.43674680D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37584 0.62416 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002210 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 -0.00000 -0.00000 -0.00000 3.29531 R2 3.24083 0.00000 0.00000 0.00000 0.00000 3.24083 R3 2.54101 0.00000 0.00000 0.00000 0.00000 2.54101 R4 2.55794 0.00000 0.00000 -0.00000 0.00000 2.55794 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60610 -0.00000 -0.00000 -0.00000 -0.00000 2.60610 R7 2.55824 0.00000 -0.00000 -0.00000 -0.00000 2.55824 R8 2.49689 0.00000 0.00000 -0.00000 0.00000 2.49689 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 -0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53144 -0.00000 -0.00000 0.00000 0.00000 2.53144 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 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0.00000 2.51985 R32 2.79168 -0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 -0.00000 0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R41 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 0.00000 0.00000 -0.00000 0.00000 2.04793 R43 2.64082 0.00000 0.00000 -0.00000 0.00000 2.64082 R44 2.70927 0.00000 0.00000 -0.00000 0.00000 2.70927 R45 2.61590 -0.00000 -0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79616 0.00000 -0.00000 -0.00000 -0.00000 1.79616 A5 1.90786 0.00000 0.00000 0.00000 0.00000 1.90786 A6 2.09492 0.00000 -0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 -0.00000 0.00000 -0.00000 0.00000 2.28028 A8 1.95486 0.00000 -0.00000 0.00000 0.00000 1.95486 A9 1.99789 -0.00000 0.00000 -0.00000 -0.00000 1.99789 A10 2.15941 -0.00000 -0.00000 0.00000 0.00000 2.15941 A11 2.12589 0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 -0.00000 -0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 -0.00000 -0.00000 0.00000 -0.00000 2.21201 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93105 -0.00000 -0.00000 0.00000 -0.00000 1.93105 A16 1.88965 0.00000 -0.00000 0.00000 0.00000 1.88965 A17 1.90190 0.00000 0.00000 0.00000 0.00000 1.90190 A18 1.96151 0.00000 0.00000 0.00000 0.00000 1.96151 A19 1.87389 0.00000 0.00000 -0.00000 -0.00000 1.87388 A20 1.90506 -0.00000 -0.00000 -0.00000 -0.00000 1.90506 A21 1.97114 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.92350 D37 2.85981 0.00000 0.00000 0.00000 0.00000 2.85981 D38 1.55126 -0.00000 0.00000 0.00000 0.00000 1.55126 D39 -0.03816 -0.00000 0.00000 -0.00000 -0.00000 -0.03817 D40 -2.56369 -0.00000 0.00000 -0.00000 -0.00000 -2.56369 D41 2.45035 -0.00000 0.00000 -0.00000 -0.00000 2.45034 D42 -0.07518 -0.00000 -0.00000 -0.00000 -0.00000 -0.07518 D43 0.10051 0.00000 -0.00000 0.00000 0.00000 0.10051 D44 2.67379 0.00000 0.00000 0.00000 0.00000 2.67379 D45 -2.36170 -0.00000 -0.00000 0.00000 0.00000 -2.36170 D46 0.21158 0.00000 0.00000 0.00000 0.00000 0.21158 D47 -2.85275 -0.00000 -0.00000 0.00000 0.00000 -2.85275 D48 0.30328 -0.00000 0.00000 0.00000 0.00000 0.30328 D49 -0.25741 -0.00000 0.00000 0.00000 0.00000 -0.25741 D50 2.89862 0.00000 0.00000 -0.00000 0.00000 2.89862 D51 2.32168 -0.00000 0.00000 0.00000 0.00000 2.32168 D52 -0.80548 -0.00000 0.00000 0.00000 0.00000 -0.80547 D53 0.03071 -0.00000 -0.00000 -0.00000 -0.00000 0.03071 D54 3.04230 0.00000 0.00000 -0.00000 -0.00000 3.04230 D55 -2.52081 -0.00000 -0.00000 -0.00000 -0.00000 -2.52081 D56 0.49078 -0.00000 -0.00000 -0.00000 -0.00000 0.49078 D57 1.19138 0.00000 -0.00000 -0.00000 -0.00001 1.19138 D58 -2.08021 0.00000 0.00000 -0.00000 -0.00000 -2.08022 D59 -0.21488 0.00000 -0.00000 -0.00000 -0.00000 -0.21488 D60 -2.56671 0.00000 0.00000 -0.00000 -0.00000 -2.56671 D61 2.31336 0.00000 -0.00000 0.00000 -0.00000 2.31336 D62 -0.03848 -0.00000 -0.00000 -0.00000 -0.00000 -0.03848 D63 3.13313 0.00000 0.00000 -0.00000 -0.00000 3.13313 D64 -0.20400 -0.00000 0.00000 -0.00000 -0.00000 -0.20401 D65 -0.02304 -0.00000 -0.00000 0.00000 -0.00000 -0.02304 D66 2.92301 -0.00000 -0.00000 0.00000 0.00000 2.92301 D67 -2.84901 0.00000 -0.00000 -0.00000 -0.00000 -2.84901 D68 0.46869 -0.00000 -0.00000 -0.00000 -0.00000 0.46869 D69 0.48420 0.00000 -0.00000 -0.00000 -0.00000 0.48420 D70 -2.48129 -0.00000 -0.00000 -0.00000 -0.00000 -2.48129 D71 -0.25702 -0.00000 -0.00000 0.00000 0.00000 -0.25702 D72 2.69608 0.00000 0.00000 0.00000 0.00000 2.69608 D73 2.76701 0.00000 0.00000 0.00000 0.00000 2.76701 D74 -0.24009 0.00000 0.00000 -0.00000 0.00000 -0.24009 D75 -0.09115 0.00000 0.00001 -0.00003 -0.00002 -0.09117 D76 3.02334 0.00000 0.00001 -0.00003 -0.00002 3.02332 D77 1.24784 0.00000 0.00001 -0.00003 -0.00002 1.24782 D78 -1.92086 0.00000 0.00001 -0.00003 -0.00002 -1.92088 D79 -2.68775 0.00000 0.00001 -0.00003 -0.00002 -2.68777 D80 0.42674 0.00000 0.00001 -0.00003 -0.00002 0.42673 D81 0.00534 -0.00000 -0.00000 0.00000 0.00000 0.00534 D82 -3.13557 -0.00000 -0.00000 0.00000 0.00000 -3.13557 D83 3.13997 0.00000 0.00000 0.00000 0.00000 3.13998 D84 -0.00094 -0.00000 -0.00000 0.00000 0.00000 -0.00094 D85 3.14120 -0.00000 0.00000 0.00003 0.00004 3.14124 D86 -0.00041 0.00000 0.00000 0.00003 0.00004 -0.00037 D87 -0.00110 0.00000 0.00000 0.00003 0.00004 -0.00107 D88 3.14048 0.00000 0.00001 0.00003 0.00004 3.14051 D89 -3.14151 0.00000 0.00000 -0.00000 0.00000 -3.14151 D90 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D91 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D92 -3.14133 -0.00000 0.00000 0.00000 0.00000 -3.14133 D93 -3.14143 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D94 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D95 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D96 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00023 0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D98 3.14149 -0.00000 -0.00000 0.00000 0.00000 3.14149 D99 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14120 D100 -0.00026 0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D101 0.00012 -0.00000 -0.00000 0.00000 -0.00000 0.00012 D102 -3.14127 -0.00000 -0.00000 0.00000 0.00000 -3.14127 D103 3.14158 0.00000 -0.00000 -0.00000 -0.00000 3.14158 D104 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 0.00000 0.00000 3.14140 D111 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.617323D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732939 5.276236 7.319050 2 9 0 -1.124208 7.878393 3.771730 3 9 0 3.834141 9.718476 3.960917 4 8 0 3.139136 5.677432 4.877616 5 1 0 3.376328 5.429710 3.957950 6 7 0 5.318642 7.406518 0.969567 7 7 0 4.495111 6.001972 2.519059 8 7 0 4.997065 7.113102 3.110148 9 7 0 2.016949 7.547550 8.471805 10 7 0 -0.448058 9.374154 15.437761 11 6 0 4.708289 6.228158 1.237157 12 6 0 5.478274 7.936428 2.169378 13 6 0 4.934055 7.260100 4.554978 14 6 0 3.530418 6.987312 5.059263 15 6 0 2.380796 8.044519 4.920481 16 6 0 1.044584 7.520264 4.566419 17 6 0 0.090856 8.347816 4.105400 18 6 0 0.283452 9.778350 4.193739 19 6 0 1.558919 10.217525 4.182545 20 6 0 2.589584 9.395875 4.384289 21 6 0 3.039557 7.615166 6.291351 22 6 0 2.290453 6.927924 7.363234 23 6 0 1.089963 5.482151 8.895537 24 6 0 1.333176 6.743680 9.357340 25 6 0 0.942599 7.293544 10.668635 26 6 0 0.246644 6.522432 11.606429 27 6 0 -0.113152 7.052112 12.832611 28 6 0 0.221136 8.374164 13.142865 29 6 0 0.916109 9.154763 12.215192 30 6 0 1.270777 8.614326 10.991117 31 6 0 -0.149222 8.927506 14.412547 32 1 0 4.413447 5.519001 0.477000 33 1 0 5.925097 8.892322 2.399108 34 1 0 0.837681 6.466680 4.694687 35 1 0 -0.579353 10.398576 4.430510 36 1 0 3.646603 8.420334 6.691221 37 1 0 0.580372 4.667308 9.387208 38 1 0 -0.020259 5.496186 11.383081 39 1 0 -0.652085 6.446655 13.551925 40 1 0 1.175024 10.179331 12.455931 41 1 0 1.809043 9.212605 10.267117 42 1 0 5.278720 8.256719 4.810854 43 1 0 5.595398 6.522625 5.016249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245759 0.000000 3 F 5.951941 5.292157 0.000000 4 O 2.845865 4.923750 4.201596 0.000000 5 H 3.744499 5.126943 4.313134 0.981535 0.000000 6 N 7.596796 7.041670 4.061659 4.797169 4.075634 7 N 5.585356 6.055319 4.040822 2.739851 1.910384 8 N 5.634133 6.204301 2.977277 2.938876 2.485833 9 N 2.562884 5.662775 5.325713 4.204146 5.167983 10 N 9.352174 11.780949 12.254540 11.749485 12.726769 11 C 6.837272 6.570035 4.512796 4.002310 3.132787 12 C 6.900962 6.794385 3.014711 4.231925 3.728379 13 C 4.671505 6.139895 2.757958 2.414678 2.476547 14 C 3.356389 4.910937 2.959370 1.379088 1.913834 15 C 3.719710 3.692192 2.415597 2.485964 2.958847 16 C 3.617523 2.337402 3.602832 2.807138 3.190248 17 C 4.739049 1.344647 3.988955 4.125443 4.396750 18 C 5.669005 2.401965 3.558818 5.043823 5.341549 19 C 5.855279 3.583222 2.339829 4.857228 5.126070 20 C 5.130116 4.058353 1.353601 3.791069 4.065858 21 C 2.869496 4.873881 3.238241 2.400703 3.214715 22 C 1.743802 5.046009 4.663252 2.909002 3.875530 23 C 1.714972 6.074366 7.058855 4.514525 5.441505 24 C 2.543192 6.206879 6.650235 4.946343 5.920676 25 C 3.989221 7.223644 7.696414 6.400976 7.377683 26 C 4.705708 8.068480 9.029877 7.372751 8.335957 27 C 6.079567 9.154481 10.069636 8.703394 9.673069 28 C 6.767535 9.480185 9.958371 9.170684 10.148286 29 C 6.299396 8.779753 8.773012 8.418653 9.386732 30 C 4.984026 7.641799 7.563973 7.034985 8.002535 31 C 8.197073 10.736770 11.212912 10.596754 11.574225 32 H 7.352394 6.862041 5.487155 4.584145 3.633263 33 H 7.406490 7.252920 2.737495 4.923423 4.573390 34 H 3.017603 2.587236 4.482340 2.439892 2.839510 35 H 6.318918 2.661236 4.490210 6.026298 6.368701 36 H 3.733849 5.619410 3.029011 3.327191 4.060499 37 H 2.444684 6.689562 8.096045 5.282428 6.154305 38 H 4.431526 8.051476 9.368706 7.234342 8.165402 39 H 6.775467 9.895706 11.082350 9.497827 10.454982 40 H 7.123142 9.273410 8.913392 9.030820 9.980998 41 H 4.918525 7.250802 6.642672 6.581286 7.521454 42 H 5.267532 6.497723 2.223947 3.351865 3.512624 43 H 4.666366 6.967068 3.798581 2.601306 2.690490 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184397 1.354974 0.000000 9 N 8.197844 6.630632 6.149569 0.000000 10 N 15.698888 14.237254 13.664984 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830980 15.431863 12 C 1.321300 2.197955 1.339581 7.200874 14.602688 13 C 3.608950 2.433212 1.453655 4.892205 12.323609 14 C 4.483201 2.890357 2.442525 3.774904 11.368312 15 C 4.964646 3.795939 3.315073 3.604340 10.971943 16 C 5.587295 4.289876 4.231857 4.024708 11.128835 17 C 6.168407 5.236117 5.156155 4.838982 11.391497 18 C 6.432264 5.899463 5.522306 5.126727 11.275040 19 C 5.688630 5.399935 4.754822 5.073097 11.463819 20 C 4.802669 4.316097 3.553935 4.522390 11.463289 21 C 5.793026 4.353299 3.768814 2.409290 9.945568 22 C 7.090696 5.402216 5.044679 1.299104 8.870258 23 C 9.187269 7.247393 7.169112 2.303199 7.766203 24 C 9.310104 7.570340 7.251756 1.377652 6.860300 25 C 10.641167 8.983545 8.579159 2.458619 5.385855 26 C 11.817343 10.044930 9.752034 3.743088 4.826390 27 C 13.052272 11.344965 10.983821 4.878465 3.505831 28 C 13.232917 11.694418 11.182808 5.072183 2.591206 29 C 12.202572 10.805755 10.184518 4.219944 3.506285 30 C 10.875453 9.433795 8.845822 2.835792 4.827461 31 C 14.591939 13.098994 12.550720 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589244 16.196321 33 H 2.149183 3.226976 2.128954 7.345725 14.520873 34 H 5.902443 4.280900 4.497678 4.101899 11.203579 35 H 7.464375 6.980971 6.605614 5.585803 11.055599 36 H 6.046558 4.896466 4.044340 2.566710 9.704535 37 H 10.040476 8.017355 8.055468 3.346268 7.734421 38 H 11.857256 9.960686 9.809657 4.102906 5.626907 39 H 13.960182 12.182590 11.890659 5.843230 3.488303 40 H 12.521767 11.278951 10.552413 4.848543 3.489128 41 H 10.100677 8.806562 8.111326 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954255 12.123359 43 H 4.151325 2.778069 2.083239 5.079039 12.379924 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070896 3.611980 1.516217 0.000000 15 C 4.720516 4.144228 2.695929 1.567984 0.000000 16 C 5.116274 5.057332 3.898179 2.589653 1.478399 17 C 5.834420 5.739486 4.984157 3.819870 2.449524 18 C 6.397220 5.871703 5.300961 4.368273 2.816590 19 C 5.874427 4.961612 4.502956 3.884549 2.437620 20 C 4.942447 3.921779 3.176038 2.672440 1.468761 21 C 5.500303 4.800126 2.594260 1.467374 1.580378 22 C 6.623023 6.177008 3.871082 2.617121 2.687376 23 C 8.502917 8.397736 6.064536 4.789397 4.902351 24 C 8.808776 8.382797 6.024591 4.833290 4.740823 25 C 10.211182 9.655207 7.301345 6.185114 5.972742 26 C 11.292239 10.882429 8.499349 7.339255 7.181451 27 C 12.584902 12.072721 9.697256 8.585146 8.355025 28 C 12.902937 12.175654 9.859237 8.844169 8.507667 29 C 11.977600 11.100274 8.855085 7.920845 7.522683 30 C 10.613671 9.797227 7.528440 6.552865 6.197535 31 C 14.299399 13.510964 11.215686 10.236602 9.863061 32 H 1.080589 3.137188 4.464567 4.892117 5.500403 33 H 3.150956 1.079889 2.879946 4.054624 4.431497 34 H 5.195480 5.483835 4.174843 2.766732 2.218505 35 H 7.453123 6.918796 6.345328 5.377942 3.813678 36 H 5.973243 4.902678 2.750856 2.174934 2.208852 37 H 9.268187 9.315238 7.001969 5.728551 5.882068 38 H 11.217608 11.003680 8.618562 7.404150 7.350120 39 H 13.432605 13.013959 10.621286 9.482139 9.287269 40 H 12.407926 11.373731 9.223735 8.393305 7.924287 41 H 9.942472 8.981385 6.797537 5.919190 5.502531 42 H 4.148706 2.668296 1.085134 2.174779 2.907750 43 H 3.892970 3.180760 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411880 1.446141 0.000000 19 C 2.772565 2.378439 1.349006 0.000000 20 C 2.436824 2.723939 2.345387 1.333447 0.000000 21 C 2.638999 3.742993 4.083560 3.662190 2.647695 22 C 3.118530 4.179450 4.711548 4.633941 3.879998 23 C 4.785104 5.670596 6.419867 6.697461 6.157716 24 C 4.862025 5.630229 6.080618 6.236751 5.774421 25 C 6.107277 6.701716 6.966564 7.141350 6.828277 26 C 7.155006 7.721510 8.096316 8.395823 8.118211 27 C 8.359990 8.825229 9.067512 9.361587 9.174539 28 C 8.658096 9.038442 9.058835 9.245268 9.130504 29 C 7.822520 8.191515 8.070491 8.128105 8.011348 30 C 6.521110 6.991161 6.966643 7.000709 6.782348 31 C 10.017571 10.326227 10.263293 10.451548 10.406075 32 H 5.663713 6.312866 7.000933 6.629896 5.798580 33 H 5.513546 6.102973 5.986143 4.899012 3.914097 34 H 1.081342 2.108004 3.394890 3.853740 3.427199 35 H 3.307615 2.181855 1.088657 2.160203 3.324110 36 H 3.477846 4.397166 4.403682 3.725826 2.718623 37 H 5.620930 6.456257 7.292670 7.671440 7.171156 38 H 7.190108 7.817210 8.373518 8.754003 8.426265 39 H 9.207097 9.664534 9.977529 10.338922 10.161293 40 H 8.326587 8.617496 8.319827 8.282377 8.232023 41 H 5.995529 6.454981 6.287561 6.172070 5.937214 42 H 4.304651 5.236401 5.258222 4.251642 2.951456 43 H 4.680549 5.870345 6.284349 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615455 2.219636 1.365237 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283178 5.975518 4.405998 3.776838 2.419854 28 C 7.447336 6.306966 5.211372 4.269111 2.794649 29 C 6.478525 5.512634 4.953627 3.762258 2.420057 30 C 5.120029 4.128586 3.772886 2.484439 1.398628 31 C 8.822946 7.722898 6.621439 5.702782 4.228331 32 H 6.331521 7.342505 9.050893 9.478836 10.911700 33 H 5.010691 6.458486 8.787000 8.609262 9.786033 34 H 2.952392 3.073181 4.322046 4.697082 6.031813 35 H 4.930174 5.374205 6.847942 6.425705 7.132444 36 H 1.084756 2.125566 4.475303 3.907851 4.939748 37 H 4.931712 3.482992 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228583 6.869501 5.064282 4.650165 3.402000 40 H 6.932062 6.144216 5.894671 4.629253 3.402384 41 H 4.457880 3.726132 4.039134 2.673899 2.143534 42 H 2.759948 4.148504 6.475226 6.207024 7.351412 43 H 3.058080 4.073729 6.035760 6.087731 7.361543 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716906 2.452469 1.433682 2.452539 3.717616 32 H 11.926160 13.247703 13.643737 12.776357 11.401932 33 H 11.074112 12.194458 12.175055 11.023354 9.775612 34 H 6.937190 8.214172 8.682761 7.986860 6.666707 35 H 8.197595 9.056018 8.980209 8.024011 7.046140 36 H 6.270647 7.329697 7.304770 6.205581 4.916430 37 H 2.911666 4.247242 5.289120 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631882 9.740224 9.747583 8.640781 7.374764 43 H 8.487616 9.693473 9.917297 8.980461 7.666590 31 32 33 34 35 31 C 0.000000 32 H 15.054412 0.000000 33 H 13.461846 4.166399 0.000000 34 H 10.073056 5.610087 6.085657 0.000000 35 H 10.099016 8.023001 6.978773 4.187789 0.000000 36 H 8.618839 6.900893 4.882268 3.961434 5.184879 37 H 6.628396 9.737024 9.759629 5.032266 7.665588 38 H 4.579111 11.772887 11.295697 6.812674 8.525506 39 H 2.673605 14.052538 13.176720 8.981675 9.940985 40 H 2.673769 13.255220 11.196396 8.610139 8.217864 41 H 4.593547 10.782951 8.885384 6.287736 6.416926 42 H 11.050115 5.198662 2.576492 4.789631 6.248939 43 H 11.272734 4.796775 3.545926 4.768900 7.313934 36 37 38 39 40 36 H 0.000000 37 H 5.545748 0.000000 38 H 6.634008 2.243057 0.000000 39 H 8.333270 4.693602 2.450813 0.000000 40 H 6.514189 6.336645 4.950915 4.297953 0.000000 41 H 4.097725 4.789948 4.289929 4.949505 2.475368 42 H 2.495267 7.476722 8.882223 10.717141 8.887293 43 H 3.194469 6.906372 8.551358 10.578024 9.394684 41 42 43 41 H 0.000000 42 H 6.536298 0.000000 43 H 7.010285 1.774698 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): 0.3202101 0.0637645 0.0616382 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 2859.4085975187 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000040 0.000026 -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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2068 296. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2099. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2160 360. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000000961 -0.000000049 -0.000000497 2 9 0.000000620 0.000001915 -0.000000428 3 9 0.000001329 -0.000000097 0.000000652 4 8 -0.000000409 -0.000000020 -0.000000315 5 1 -0.000000391 0.000000065 -0.000000174 6 7 0.000000880 -0.000000071 0.000000353 7 7 0.000000046 -0.000000082 0.000000083 8 7 0.000000324 -0.000000364 0.000000329 9 7 -0.000000452 -0.000000248 -0.000000040 10 7 -0.000000574 -0.000000781 -0.000000574 11 6 0.000000332 0.000000045 0.000000262 12 6 0.000000999 -0.000000588 0.000000681 13 6 0.000000246 -0.000000688 0.000000428 14 6 -0.000000117 -0.000000303 -0.000000000 15 6 0.000000704 0.000000389 0.000000134 16 6 0.000000321 0.000000904 -0.000000171 17 6 0.000000724 0.000001361 -0.000000251 18 6 0.000001399 0.000001320 0.000000149 19 6 0.000001485 0.000000650 0.000000387 20 6 0.000001026 0.000000422 0.000000320 21 6 0.000000139 -0.000000270 0.000000230 22 6 -0.000000291 -0.000000095 -0.000000018 23 6 -0.000001001 0.000000116 -0.000000539 24 6 -0.000000779 -0.000000073 -0.000000296 25 6 -0.000000679 -0.000000210 -0.000000243 26 6 -0.000001139 -0.000000064 -0.000000660 27 6 -0.000001231 -0.000000335 -0.000000510 28 6 -0.000000696 -0.000000521 -0.000000286 29 6 -0.000000095 -0.000000395 -0.000000009 30 6 -0.000000194 -0.000000612 -0.000000010 31 6 -0.000000837 -0.000000107 0.000000717 32 1 0.000000181 0.000000348 -0.000000061 33 1 0.000001225 -0.000000640 0.000000838 34 1 -0.000000110 0.000000935 -0.000000431 35 1 0.000001553 0.000001592 0.000000156 36 1 0.000000369 -0.000000519 0.000000407 37 1 -0.000001562 0.000000158 -0.000000825 38 1 -0.000001624 0.000000049 -0.000000762 39 1 -0.000001602 -0.000000106 -0.000000652 40 1 0.000000174 -0.000000642 0.000000381 41 1 0.000000152 -0.000000505 0.000000274 42 1 0.000000593 -0.000000847 0.000000621 43 1 -0.000000078 -0.000001038 0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001915 RMS 0.000000665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000538 RMS 0.000000089 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 25 26 28 39 48 DE= 2.59D-11 DEPred=-4.62D-12 R=-5.61D+00 Trust test=-5.61D+00 RLast= 9.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 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 1 0 1 0 Eigenvalues --- 0.00102 0.00182 0.00281 0.00410 0.00946 Eigenvalues --- 0.01203 0.01333 0.01528 0.01624 0.01822 Eigenvalues --- 0.01854 0.01933 0.01946 0.02036 0.02112 Eigenvalues --- 0.02124 0.02171 0.02180 0.02193 0.02204 Eigenvalues --- 0.02222 0.02234 0.02248 0.02308 0.02367 Eigenvalues --- 0.02462 0.02540 0.02556 0.02600 0.02756 Eigenvalues --- 0.03024 0.03632 0.04070 0.05191 0.05493 Eigenvalues --- 0.05715 0.05873 0.06429 0.06633 0.07499 Eigenvalues --- 0.07691 0.08245 0.09199 0.09913 0.12258 Eigenvalues --- 0.12454 0.13744 0.15516 0.15877 0.15935 Eigenvalues --- 0.15995 0.16002 0.16012 0.16023 0.16120 Eigenvalues --- 0.16470 0.17775 0.18373 0.20067 0.21215 Eigenvalues --- 0.21916 0.22106 0.22893 0.22946 0.23934 Eigenvalues --- 0.24026 0.24263 0.24319 0.24571 0.24973 Eigenvalues --- 0.25082 0.25884 0.25978 0.26159 0.27134 Eigenvalues --- 0.29180 0.29950 0.30626 0.31592 0.32303 Eigenvalues --- 0.33241 0.33852 0.34379 0.34758 0.35005 Eigenvalues --- 0.35115 0.35282 0.35352 0.35425 0.35446 Eigenvalues --- 0.35477 0.35609 0.35631 0.35822 0.35875 Eigenvalues --- 0.36002 0.36252 0.36600 0.40417 0.42221 Eigenvalues --- 0.42709 0.42948 0.44229 0.45878 0.46068 Eigenvalues --- 0.46924 0.47811 0.48083 0.48821 0.49743 Eigenvalues --- 0.50779 0.51095 0.51963 0.53084 0.53783 Eigenvalues --- 0.54197 0.55892 0.56751 0.58947 0.60806 Eigenvalues --- 0.65040 0.67066 1.35470 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-1.59352515D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.06231 0.93769 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006199 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 -0.00000 0.00000 3.29531 R2 3.24083 -0.00000 -0.00000 0.00000 0.00000 3.24083 R3 2.54101 -0.00000 -0.00000 0.00000 0.00000 2.54102 R4 2.55794 0.00000 -0.00000 -0.00000 -0.00000 2.55794 R5 1.85483 -0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60610 0.00000 0.00000 -0.00000 -0.00000 2.60610 R7 2.55824 0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49689 0.00000 -0.00000 0.00000 0.00000 2.49690 R9 2.56053 -0.00000 -0.00000 0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 0.00000 0.00000 2.49263 R11 2.53144 -0.00000 -0.00000 -0.00000 -0.00000 2.53144 R12 2.74701 -0.00000 -0.00000 0.00000 0.00000 2.74701 R13 2.45495 -0.00000 -0.00000 -0.00000 -0.00000 2.45495 R14 2.60338 -0.00000 -0.00000 0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 0.00000 -0.00000 2.18740 R16 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 -0.00000 -0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 0.00000 0.00000 -0.00000 0.00000 2.05061 R20 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96306 0.00000 -0.00000 0.00000 0.00000 2.96306 R22 2.77293 0.00000 0.00000 -0.00000 -0.00000 2.77293 R23 2.79377 0.00000 0.00000 -0.00000 -0.00000 2.79377 R24 2.77556 0.00000 0.00000 0.00000 0.00000 2.77556 R25 2.98648 -0.00000 -0.00000 0.00000 0.00000 2.98648 R26 2.54024 -0.00000 -0.00000 0.00000 0.00000 2.54024 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73281 0.00000 0.00000 -0.00000 -0.00000 2.73281 R29 2.54925 -0.00000 -0.00000 0.00000 0.00000 2.54925 R30 2.05726 0.00000 -0.00000 -0.00000 -0.00000 2.05726 R31 2.51985 -0.00000 -0.00000 0.00000 0.00000 2.51985 R32 2.79168 0.00000 0.00000 -0.00000 0.00000 2.79168 R33 2.04989 0.00000 0.00000 -0.00000 0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 0.00000 0.00000 2.64455 R38 2.64302 -0.00000 -0.00000 0.00000 0.00000 2.64302 R39 2.61407 0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R41 2.64280 0.00000 -0.00000 0.00000 0.00000 2.64280 R42 2.04793 0.00000 -0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 -0.00000 0.00000 0.00000 2.64082 R44 2.70927 0.00000 -0.00000 0.00000 0.00000 2.70927 R45 2.61590 0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 -0.00000 -0.00000 0.00000 0.00000 1.55364 A2 1.86980 0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 -0.00000 -0.00000 0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 0.00000 -0.00000 -0.00000 1.79616 A5 1.90786 0.00000 -0.00000 0.00000 0.00000 1.90786 A6 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28028 -0.00000 -0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 0.00000 -0.00000 0.00000 0.00000 1.95486 A9 1.99789 0.00000 0.00000 0.00000 0.00000 1.99789 A10 2.15941 -0.00000 -0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92604 0.00000 0.00000 -0.00000 0.00000 1.92604 A13 2.21201 -0.00000 0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 -0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93105 -0.00000 0.00000 -0.00000 -0.00000 1.93105 A16 1.88965 0.00000 -0.00000 -0.00000 -0.00000 1.88965 A17 1.90190 0.00000 -0.00000 0.00000 0.00000 1.90190 A18 1.96151 0.00000 -0.00000 0.00000 0.00000 1.96151 A19 1.87388 0.00000 0.00000 0.00000 0.00000 1.87389 A20 1.90506 -0.00000 0.00000 -0.00000 -0.00000 1.90506 A21 1.97114 -0.00000 -0.00000 0.00000 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3.14184 -0.00000 -0.00000 -0.00000 -0.00000 3.14184 D1 0.00921 0.00000 -0.00000 -0.00000 -0.00000 0.00920 D2 3.12518 0.00000 -0.00000 0.00000 -0.00000 3.12518 D3 -0.00784 -0.00000 0.00000 0.00000 0.00000 -0.00783 D4 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D5 -0.81324 0.00000 -0.00000 0.00000 0.00000 -0.81324 D6 1.73356 0.00000 -0.00000 0.00000 0.00000 1.73356 D7 2.95455 -0.00000 -0.00000 0.00000 0.00000 2.95455 D8 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D9 3.13399 -0.00000 -0.00000 -0.00000 -0.00000 3.13399 D10 0.00769 -0.00000 -0.00000 -0.00000 -0.00000 0.00769 D11 -3.13187 0.00000 0.00000 0.00000 0.00000 -3.13187 D12 -0.00009 -0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D13 3.12650 -0.00000 0.00000 -0.00000 0.00000 3.12650 D14 0.00525 0.00000 0.00000 0.00000 0.00000 0.00525 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D17 3.13459 -0.00000 -0.00000 -0.00000 -0.00000 3.13459 D18 -3.12954 0.00000 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-0.00000 -0.92350 D37 2.85981 0.00000 -0.00000 0.00000 -0.00000 2.85981 D38 1.55126 0.00000 -0.00000 0.00000 0.00000 1.55126 D39 -0.03817 0.00000 0.00000 0.00000 0.00001 -0.03816 D40 -2.56369 0.00000 0.00000 0.00000 0.00000 -2.56369 D41 2.45034 0.00000 0.00000 0.00000 0.00001 2.45035 D42 -0.07518 0.00000 0.00000 0.00000 0.00000 -0.07518 D43 0.10051 -0.00000 -0.00000 -0.00000 -0.00001 0.10051 D44 2.67379 0.00000 -0.00000 0.00000 0.00000 2.67380 D45 -2.36170 -0.00000 -0.00000 -0.00001 -0.00001 -2.36171 D46 0.21158 0.00000 -0.00000 0.00000 0.00000 0.21158 D47 -2.85275 -0.00000 -0.00000 -0.00000 -0.00000 -2.85276 D48 0.30328 -0.00000 -0.00000 0.00000 0.00000 0.30328 D49 -0.25741 -0.00000 -0.00000 0.00000 -0.00000 -0.25741 D50 2.89862 0.00000 -0.00000 0.00000 0.00000 2.89862 D51 2.32168 -0.00000 -0.00000 -0.00000 -0.00000 2.32168 D52 -0.80547 -0.00000 -0.00000 0.00000 0.00000 -0.80547 D53 0.03071 -0.00000 0.00000 -0.00000 0.00000 0.03071 D54 3.04230 -0.00000 0.00000 0.00000 0.00000 3.04230 D55 -2.52081 -0.00000 0.00000 -0.00001 -0.00000 -2.52081 D56 0.49078 0.00000 0.00000 -0.00000 0.00000 0.49078 D57 1.19138 0.00000 0.00000 -0.00000 0.00000 1.19138 D58 -2.08022 0.00000 0.00000 0.00000 0.00000 -2.08021 D59 -0.21488 0.00000 0.00000 0.00000 0.00000 -0.21487 D60 -2.56671 0.00000 0.00000 0.00000 0.00000 -2.56671 D61 2.31336 -0.00000 0.00000 -0.00000 -0.00000 2.31336 D62 -0.03848 -0.00000 0.00000 0.00000 0.00000 -0.03848 D63 3.13313 0.00000 0.00000 0.00000 0.00000 3.13313 D64 -0.20401 0.00000 0.00000 -0.00000 0.00000 -0.20400 D65 -0.02304 0.00000 0.00000 -0.00000 -0.00000 -0.02304 D66 2.92301 -0.00000 -0.00000 -0.00000 -0.00000 2.92300 D67 -2.84901 -0.00000 0.00000 -0.00000 -0.00000 -2.84901 D68 0.46869 -0.00000 0.00000 -0.00000 -0.00000 0.46869 D69 0.48420 0.00000 0.00000 0.00000 0.00000 0.48420 D70 -2.48129 0.00000 0.00000 -0.00000 0.00000 -2.48129 D71 -0.25702 -0.00000 -0.00000 -0.00000 -0.00000 -0.25702 D72 2.69608 -0.00000 -0.00000 0.00000 -0.00000 2.69608 D73 2.76701 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0.00000 -0.00000 0.00010 D92 -3.14133 -0.00000 -0.00000 0.00000 -0.00000 -3.14133 D93 -3.14144 -0.00000 0.00000 -0.00001 -0.00000 -3.14144 D94 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D95 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00023 -0.00000 0.00000 -0.00000 0.00000 -0.00023 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14120 0.00000 0.00000 0.00000 0.00000 3.14121 D100 -0.00026 0.00000 0.00000 -0.00000 0.00000 -0.00026 D101 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14158 0.00000 0.00000 -0.00000 0.00000 3.14158 D104 0.00019 0.00000 0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 0.00000 -0.00000 0.00000 0.00000 0.00013 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 -0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 0.00000 0.00000 3.14148 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000277 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-3.478116D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733049 5.276196 7.319086 2 9 0 -1.124212 7.878435 3.771852 3 9 0 3.834163 9.718467 3.960922 4 8 0 3.139141 5.677421 4.877604 5 1 0 3.376313 5.429708 3.957930 6 7 0 5.318584 7.406528 0.969526 7 7 0 4.495063 6.001977 2.519020 8 7 0 4.997045 7.113094 3.110111 9 7 0 2.016985 7.547536 8.471808 10 7 0 -0.448205 9.374202 15.437684 11 6 0 4.708217 6.228174 1.237116 12 6 0 5.478248 7.936422 2.169340 13 6 0 4.934068 7.260077 4.554944 14 6 0 3.530439 6.987297 5.059256 15 6 0 2.380825 8.044516 4.920509 16 6 0 1.044599 7.520278 4.566478 17 6 0 0.090867 8.347844 4.105491 18 6 0 0.283480 9.778374 4.193837 19 6 0 1.558951 10.217537 4.182611 20 6 0 2.589613 9.395875 4.384321 21 6 0 3.039612 7.615143 6.291361 22 6 0 2.290516 6.927899 7.363250 23 6 0 1.090055 5.482116 8.895565 24 6 0 1.333225 6.743661 9.357349 25 6 0 0.942612 7.293537 10.668627 26 6 0 0.246651 6.522427 11.606418 27 6 0 -0.113185 7.052120 12.832583 28 6 0 0.221070 8.374185 13.142823 29 6 0 0.916048 9.154782 12.215153 30 6 0 1.270757 8.614332 10.991095 31 6 0 -0.149332 8.927541 14.412486 32 1 0 4.413349 5.519030 0.476957 33 1 0 5.925089 8.892307 2.399071 34 1 0 0.837688 6.466695 4.694745 35 1 0 -0.579312 10.398607 4.430637 36 1 0 3.646673 8.420302 6.691225 37 1 0 0.580481 4.667267 9.387244 38 1 0 -0.020230 5.496173 11.383080 39 1 0 -0.652123 6.446665 13.551894 40 1 0 1.174936 10.179360 12.455880 41 1 0 1.809025 9.212610 10.267097 42 1 0 5.278748 8.256690 4.810822 43 1 0 5.595415 6.522592 5.016193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245804 0.000000 3 F 5.951952 5.292158 0.000000 4 O 2.845860 4.923751 4.201596 0.000000 5 H 3.744496 5.126949 4.313130 0.981535 0.000000 6 N 7.596795 7.041686 4.061652 4.797171 4.075634 7 N 5.585348 6.055322 4.040812 2.739849 1.910381 8 N 5.634123 6.204307 2.977271 2.938876 2.485832 9 N 2.562884 5.662702 5.325709 4.204149 5.167984 10 N 9.352174 11.780744 12.254520 11.749491 12.726771 11 C 6.837270 6.570044 4.512786 4.002309 3.132786 12 C 6.900957 6.794401 3.014708 4.231926 3.728378 13 C 4.671487 6.139898 2.757959 2.414678 2.476545 14 C 3.356384 4.910938 2.959371 1.379088 1.913833 15 C 3.719729 3.692192 2.415597 2.485965 2.958847 16 C 3.617557 2.337402 3.602832 2.807139 3.190251 17 C 4.739090 1.344647 3.988956 4.125444 4.396754 18 C 5.669042 2.401964 3.558818 5.043823 5.341551 19 C 5.855309 3.583222 2.339830 4.857228 5.126070 20 C 5.130137 4.058354 1.353601 3.791069 4.065856 21 C 2.869495 4.873877 3.238245 2.400704 3.214715 22 C 1.743802 5.045991 4.663255 2.909003 3.875530 23 C 1.714972 6.074352 7.058860 4.514522 5.441503 24 C 2.543192 6.206809 6.650232 4.946344 5.920676 25 C 3.989221 7.223529 7.696406 6.400979 7.377683 26 C 4.705707 8.068361 9.029869 7.372752 8.335957 27 C 6.079566 9.154333 10.069624 8.703397 9.673069 28 C 6.767534 9.480013 9.958355 9.170688 10.148288 29 C 6.299396 8.779582 8.772996 8.418658 9.386735 30 C 4.984026 7.641655 7.563961 7.034990 8.002537 31 C 8.197073 10.736578 11.212894 10.596760 11.574228 32 H 7.352395 6.862048 5.487142 4.584144 3.633262 33 H 7.406485 7.252938 2.737497 4.923426 4.573391 34 H 3.017636 2.587236 4.482341 2.439893 2.839517 35 H 6.318959 2.661237 4.490209 6.026298 6.368703 36 H 3.733842 5.619404 3.029017 3.327192 4.060499 37 H 2.444684 6.689559 8.096051 5.282424 6.154302 38 H 4.431525 8.051381 9.368700 7.234341 8.165400 39 H 6.775466 9.895558 11.082338 9.497828 10.454982 40 H 7.123142 9.273224 8.913374 9.030826 9.981002 41 H 4.918527 7.250663 6.642660 6.581293 7.521458 42 H 5.267516 6.497725 2.223949 3.351866 3.512622 43 H 4.666336 6.967071 3.798582 2.601307 2.690489 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197845 6.630633 6.149577 0.000000 10 N 15.698891 14.237263 13.665007 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830978 15.431860 12 C 1.321300 2.197955 1.339581 7.200880 14.602705 13 C 3.608950 2.433213 1.453655 4.892222 12.323653 14 C 4.483203 2.890355 2.442524 3.774907 11.368320 15 C 4.964647 3.795933 3.315071 3.604316 10.971893 16 C 5.587302 4.289874 4.231859 4.024659 11.128729 17 C 6.168417 5.236116 5.156158 4.838919 11.391338 18 C 6.432271 5.899459 5.522307 5.126667 11.274875 19 C 5.688631 5.399928 4.754820 5.073057 11.463706 20 C 4.802666 4.316089 3.553931 4.522367 11.463229 21 C 5.793027 4.353297 3.768813 2.409291 9.945571 22 C 7.090696 5.402214 5.044679 1.299104 8.870258 23 C 9.187269 7.247389 7.169110 2.303199 7.766202 24 C 9.310104 7.570340 7.251761 1.377652 6.860300 25 C 10.641168 8.983547 8.579170 2.458619 5.385855 26 C 11.817343 10.044932 9.752044 3.743088 4.826391 27 C 13.052273 11.344968 10.983835 4.878464 3.505832 28 C 13.232919 11.694424 11.182826 5.072183 2.591207 29 C 12.202574 10.805762 10.184538 4.219944 3.506286 30 C 10.875455 9.433800 8.845838 2.835792 4.827462 31 C 14.591941 13.099002 12.550741 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589239 16.196308 33 H 2.149183 3.226976 2.128954 7.345735 14.520900 34 H 5.902455 4.280903 4.497683 4.101848 11.203475 35 H 7.464382 6.980968 6.605614 5.585734 11.055391 36 H 6.046558 4.896463 4.044339 2.566725 9.704560 37 H 10.040475 8.017349 8.055464 3.346268 7.734420 38 H 11.857254 9.960685 9.809663 4.102906 5.626908 39 H 13.960181 12.182593 11.890672 5.843230 3.488304 40 H 12.521771 11.278960 10.552436 4.848544 3.489128 41 H 10.100681 8.806569 8.111344 2.457394 5.644126 42 H 3.934453 3.309116 2.068717 4.954273 12.123408 43 H 4.151324 2.778072 2.083240 5.079070 12.380004 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070895 3.611982 1.516217 0.000000 15 C 4.720512 4.144230 2.695929 1.567984 0.000000 16 C 5.116277 5.057340 3.898180 2.589653 1.478399 17 C 5.834424 5.739497 4.984159 3.819870 2.449524 18 C 6.397220 5.871711 5.300961 4.368273 2.816589 19 C 5.874422 4.961616 4.502956 3.884549 2.437620 20 C 4.942440 3.921780 3.176037 2.672440 1.468761 21 C 5.500302 4.800128 2.594259 1.467374 1.580378 22 C 6.623021 6.177010 3.871084 2.617121 2.687372 23 C 8.502914 8.397735 6.064534 4.789395 4.902351 24 C 8.808773 8.382802 6.024604 4.833292 4.740805 25 C 10.211180 9.655215 7.301368 6.185117 5.972712 26 C 11.292236 10.882437 8.499370 7.339257 7.181423 27 C 12.584898 12.072732 9.697284 8.585150 8.354989 28 C 12.902934 12.175668 9.859272 8.844175 8.507624 29 C 11.977599 11.100289 8.855122 7.920851 7.522638 30 C 10.613670 9.797240 7.528472 6.552871 6.197496 31 C 14.299397 13.510981 11.215727 10.236609 9.863015 32 H 1.080589 3.137188 4.464568 4.892116 5.500398 33 H 3.150956 1.079889 2.879946 4.054627 4.431502 34 H 5.195488 5.483846 4.174845 2.766732 2.218504 35 H 7.453124 6.918804 6.345328 5.377941 3.813677 36 H 5.973241 4.902678 2.750856 2.174934 2.208851 37 H 9.268183 9.315236 7.001964 5.728548 5.882072 38 H 11.217603 11.003684 8.618577 7.404150 7.350098 39 H 13.432601 13.013968 10.621313 9.482142 9.287234 40 H 12.407926 11.373749 9.223778 8.393313 7.924238 41 H 9.942472 8.981399 6.797572 5.919198 5.502491 42 H 4.148706 2.668295 1.085134 2.174779 2.907749 43 H 3.892972 3.180757 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446140 0.000000 19 C 2.772565 2.378438 1.349006 0.000000 20 C 2.436825 2.723939 2.345387 1.333447 0.000000 21 C 2.638996 3.742989 4.083557 3.662190 2.647698 22 C 3.118518 4.179436 4.711537 4.633936 3.879997 23 C 4.785098 5.670588 6.419862 6.697462 6.157719 24 C 4.861983 5.630174 6.080567 6.236720 5.774405 25 C 6.107212 6.701625 6.966475 7.141292 6.828245 26 C 7.154941 7.721419 8.096227 8.395765 8.118180 27 C 8.359911 8.825115 9.067399 9.361512 9.174499 28 C 8.658005 9.038307 9.058697 9.245175 9.130454 29 C 7.822426 8.191378 8.070348 8.128007 8.011296 30 C 6.521028 6.991043 6.966522 7.000627 6.782304 31 C 10.017471 10.326078 10.263139 10.451443 10.406020 32 H 5.663713 6.312867 7.000930 6.629888 5.798571 33 H 5.513557 6.102988 5.986156 4.899021 3.914103 34 H 1.081342 2.108004 3.394889 3.853741 3.427200 35 H 3.307615 2.181855 1.088657 2.160202 3.324109 36 H 3.477842 4.397161 4.403677 3.725826 2.718625 37 H 5.620930 6.456258 7.292674 7.671447 7.171162 38 H 7.190057 7.817139 8.373451 8.753961 8.426243 39 H 9.207020 9.664421 9.977418 10.338849 10.161254 40 H 8.326486 8.617346 8.319666 8.282265 8.231964 41 H 5.995448 6.454865 6.287437 6.171984 5.937168 42 H 4.304652 5.236402 5.258222 4.251642 2.951456 43 H 4.680550 5.870346 6.284349 5.535388 4.205932 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615455 2.219636 1.365237 0.000000 25 C 4.864288 3.588323 2.539042 1.474583 0.000000 26 C 6.102826 4.727184 3.023624 2.507569 1.399437 27 C 7.283179 5.975518 4.405997 3.776837 2.419854 28 C 7.447338 6.306966 5.211372 4.269111 2.794649 29 C 6.478527 5.512634 4.953626 3.762258 2.420057 30 C 5.120032 4.128586 3.772886 2.484439 1.398629 31 C 8.822948 7.722898 6.621439 5.702782 4.228332 32 H 6.331519 7.342503 9.050889 9.478831 10.911692 33 H 5.010694 6.458490 8.787002 8.609270 9.786047 34 H 2.952386 3.073164 4.322033 4.697035 6.031744 35 H 4.930170 5.374192 6.847937 6.425645 7.132336 36 H 1.084756 2.125569 4.475304 3.907862 4.939764 37 H 4.931712 3.482992 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724089 2.737088 2.160561 39 H 8.228584 6.869501 5.064281 4.650164 3.402000 40 H 6.932065 6.144217 5.894671 4.629253 3.402384 41 H 4.457884 3.726133 4.039134 2.673900 2.143534 42 H 2.759947 4.148506 6.475225 6.207038 7.351437 43 H 3.058080 4.073733 6.035759 6.087756 7.361586 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421101 1.397462 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452470 1.433683 2.452539 3.717616 32 H 11.926151 13.247692 13.643726 12.776346 11.401924 33 H 11.074125 12.194475 12.175077 11.023377 9.775631 34 H 6.937121 8.214090 8.682669 7.986769 6.666627 35 H 8.197488 9.055878 8.980037 8.023832 7.045991 36 H 6.270662 7.329715 7.304792 6.205606 4.916452 37 H 2.911665 4.247241 5.289120 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155259 3.402931 3.867033 40 H 3.867358 3.403056 2.154160 1.083851 2.145714 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631906 9.740255 9.747623 8.640823 7.374800 43 H 8.487658 9.693527 9.917363 8.980530 7.666648 31 32 33 34 35 31 C 0.000000 32 H 15.054400 0.000000 33 H 13.461871 4.166398 0.000000 34 H 10.072957 5.610094 6.085669 0.000000 35 H 10.098823 8.022999 6.978785 4.187789 0.000000 36 H 8.618863 6.900891 4.882270 3.961428 5.184872 37 H 6.628395 9.737021 9.759629 5.032259 7.665593 38 H 4.579111 11.772878 11.295706 6.812617 8.525426 39 H 2.673606 14.052526 13.176736 8.981594 9.940849 40 H 2.673769 13.255210 11.196423 8.610042 8.217663 41 H 4.593547 10.782944 8.885405 6.287659 6.416775 42 H 11.050160 5.198661 2.576492 4.789632 6.248937 43 H 11.272809 4.796778 3.545923 4.768902 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545748 0.000000 38 H 6.634019 2.243056 0.000000 39 H 8.333287 4.693600 2.450812 0.000000 40 H 6.514216 6.336645 4.950915 4.297954 0.000000 41 H 4.097751 4.789949 4.289930 4.949505 2.475367 42 H 2.495266 7.476717 8.882240 10.717172 8.887342 43 H 3.194469 6.906365 8.551388 10.578076 9.394761 41 42 43 41 H 0.000000 42 H 6.536337 0.000000 43 H 7.010346 1.774698 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): 0.3202130 0.0637649 0.0616383 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 2859.4104239751 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000064 -0.000031 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2670. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1031 316. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2670. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2746 1230. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000001071 -0.000000051 -0.000000562 2 9 0.000000652 0.000001949 -0.000000466 3 9 0.000001531 -0.000000051 0.000000525 4 8 -0.000000264 0.000000008 -0.000000387 5 1 -0.000000474 -0.000000044 -0.000000211 6 7 0.000000983 -0.000000034 0.000000580 7 7 0.000000059 -0.000000083 0.000000055 8 7 0.000000579 -0.000000398 0.000000599 9 7 -0.000000234 -0.000000237 0.000000034 10 7 -0.000000559 -0.000000657 -0.000000171 11 6 0.000000308 -0.000000044 0.000000179 12 6 0.000000796 -0.000000417 0.000000280 13 6 0.000000139 -0.000000564 0.000000184 14 6 -0.000000171 -0.000000069 0.000000353 15 6 0.000000493 0.000000085 0.000000154 16 6 0.000000297 0.000001089 -0.000000217 17 6 0.000000723 0.000000862 -0.000000124 18 6 0.000001376 0.000001647 -0.000000024 19 6 0.000001503 0.000000871 0.000000345 20 6 0.000000964 0.000000161 0.000000782 21 6 0.000000294 -0.000000099 -0.000000073 22 6 -0.000000556 -0.000000186 -0.000000055 23 6 -0.000001112 0.000000171 -0.000000818 24 6 -0.000000737 -0.000000059 -0.000000184 25 6 -0.000000739 -0.000000144 -0.000000278 26 6 -0.000001091 -0.000000059 -0.000000686 27 6 -0.000001232 -0.000000090 -0.000000288 28 6 -0.000000689 -0.000000440 -0.000000099 29 6 -0.000000236 -0.000000429 0.000000196 30 6 -0.000000308 -0.000000659 -0.000000029 31 6 -0.000000746 -0.000000439 -0.000000044 32 1 0.000000205 0.000000274 -0.000000020 33 1 0.000001239 -0.000000676 0.000000951 34 1 -0.000000078 0.000000980 -0.000000468 35 1 0.000001504 0.000001495 0.000000127 36 1 0.000000390 -0.000000570 0.000000492 37 1 -0.000001543 0.000000177 -0.000000779 38 1 -0.000001525 0.000000018 -0.000000746 39 1 -0.000001487 -0.000000084 -0.000000647 40 1 0.000000148 -0.000000723 0.000000378 41 1 0.000000153 -0.000000515 0.000000194 42 1 0.000000589 -0.000000841 0.000000655 43 1 -0.000000077 -0.000001124 0.000000313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001949 RMS 0.000000663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000304 RMS 0.000000079 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 25 26 28 39 49 DE= -5.91D-12 DEPred=-3.48D-11 R= 1.70D-01 Trust test= 1.70D-01 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 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 1 0 1 0 Eigenvalues --- 0.00060 0.00223 0.00310 0.00381 0.00840 Eigenvalues --- 0.00999 0.01421 0.01511 0.01552 0.01718 Eigenvalues --- 0.01844 0.01860 0.01943 0.02033 0.02067 Eigenvalues --- 0.02117 0.02159 0.02166 0.02171 0.02193 Eigenvalues --- 0.02221 0.02234 0.02248 0.02298 0.02343 Eigenvalues --- 0.02398 0.02495 0.02561 0.02603 0.02661 Eigenvalues --- 0.02833 0.03624 0.04085 0.05174 0.05499 Eigenvalues --- 0.05687 0.05848 0.06460 0.06616 0.07496 Eigenvalues --- 0.07667 0.08169 0.09135 0.10211 0.12429 Eigenvalues --- 0.12703 0.14121 0.15614 0.15874 0.15939 Eigenvalues --- 0.15991 0.16001 0.16003 0.16011 0.16113 Eigenvalues --- 0.16545 0.17705 0.19038 0.20085 0.21275 Eigenvalues --- 0.21969 0.22290 0.22813 0.22901 0.23939 Eigenvalues --- 0.24015 0.24193 0.24296 0.24574 0.24975 Eigenvalues --- 0.25105 0.25643 0.25960 0.26225 0.27316 Eigenvalues --- 0.28870 0.29872 0.30626 0.31714 0.32228 Eigenvalues --- 0.33212 0.34086 0.34291 0.34748 0.34988 Eigenvalues --- 0.35142 0.35278 0.35353 0.35434 0.35449 Eigenvalues --- 0.35477 0.35604 0.35638 0.35810 0.35884 Eigenvalues --- 0.36006 0.36251 0.36758 0.40199 0.41647 Eigenvalues --- 0.42181 0.42773 0.44216 0.45923 0.46115 Eigenvalues --- 0.46938 0.47982 0.48197 0.48720 0.49722 Eigenvalues --- 0.50636 0.51025 0.51929 0.53062 0.53696 Eigenvalues --- 0.54175 0.56103 0.56838 0.58716 0.60776 Eigenvalues --- 0.65011 0.67098 1.29322 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-1.16969156D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.88127 0.11873 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29531 0.00000 -0.00000 0.00000 0.00000 3.29531 R2 3.24083 -0.00000 -0.00000 -0.00000 -0.00000 3.24083 R3 2.54102 -0.00000 -0.00000 -0.00000 -0.00000 2.54102 R4 2.55794 0.00000 0.00000 -0.00000 -0.00000 2.55794 R5 1.85483 0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60610 0.00000 0.00000 0.00000 0.00000 2.60610 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49690 -0.00000 -0.00000 0.00000 0.00000 2.49690 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 -0.00000 -0.00000 2.49263 R11 2.53144 0.00000 0.00000 -0.00000 -0.00000 2.53144 R12 2.74701 -0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 0.00000 0.00000 -0.00000 0.00000 2.45495 R14 2.60338 -0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86523 0.00000 0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 0.00000 -0.00000 0.00000 0.00000 2.05061 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96306 -0.00000 -0.00000 -0.00000 -0.00000 2.96306 R22 2.77293 -0.00000 0.00000 0.00000 0.00000 2.77293 R23 2.79377 -0.00000 0.00000 0.00000 0.00000 2.79377 R24 2.77556 -0.00000 -0.00000 0.00000 0.00000 2.77556 R25 2.98648 -0.00000 -0.00000 -0.00000 -0.00000 2.98648 R26 2.54024 -0.00000 -0.00000 -0.00000 -0.00000 2.54024 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73281 0.00000 0.00000 0.00000 0.00000 2.73281 R29 2.54925 0.00000 -0.00000 -0.00000 -0.00000 2.54925 R30 2.05726 -0.00000 0.00000 0.00000 0.00000 2.05726 R31 2.51985 0.00000 -0.00000 -0.00000 -0.00000 2.51985 R32 2.79168 0.00000 -0.00000 0.00000 0.00000 2.79168 R33 2.04989 0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 -0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 -0.00000 0.00000 0.00000 0.00000 2.04781 R41 2.64280 -0.00000 -0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 -0.00000 -0.00000 -0.00000 2.64082 R44 2.70927 -0.00000 -0.00000 -0.00000 -0.00000 2.70927 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61591 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 -0.00000 -0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79678 -0.00000 0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 0.00000 0.00000 0.00000 0.00000 1.79616 A5 1.90786 -0.00000 -0.00000 -0.00000 -0.00000 1.90786 A6 2.09492 -0.00000 -0.00000 0.00000 0.00000 2.09492 A7 2.28028 0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 0.00000 -0.00000 0.00000 0.00000 1.95486 A9 1.99789 -0.00000 -0.00000 -0.00000 -0.00000 1.99789 A10 2.15941 0.00000 0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 -0.00000 -0.00000 0.00000 0.00000 2.12589 A12 1.92604 0.00000 -0.00000 0.00000 0.00000 1.92604 A13 2.21201 0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93105 0.00000 0.00000 0.00000 0.00000 1.93105 A16 1.88965 0.00000 0.00000 0.00000 0.00000 1.88965 A17 1.90190 -0.00000 -0.00000 -0.00000 -0.00000 1.90190 A18 1.96151 -0.00000 -0.00000 -0.00000 -0.00000 1.96151 A19 1.87389 0.00000 -0.00000 0.00000 0.00000 1.87389 A20 1.90506 0.00000 0.00000 0.00000 0.00000 1.90506 A21 1.97114 -0.00000 -0.00000 -0.00000 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0.00000 2.12019 A59 2.08866 -0.00000 -0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 -0.00000 -0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 0.00000 0.00000 0.00000 0.00000 2.10874 A62 2.10157 -0.00000 -0.00000 -0.00000 -0.00000 2.10156 A63 2.07288 -0.00000 0.00000 0.00000 0.00000 2.07288 A64 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A65 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A66 2.09412 -0.00000 -0.00000 -0.00000 -0.00000 2.09412 A67 2.09399 -0.00000 0.00000 -0.00000 -0.00000 2.09399 A68 2.09391 -0.00000 -0.00000 0.00000 0.00000 2.09391 A69 2.09528 0.00000 0.00000 0.00000 0.00000 2.09529 A70 2.09018 0.00000 -0.00000 0.00000 0.00000 2.09018 A71 2.09369 -0.00000 -0.00000 -0.00000 -0.00000 2.09368 A72 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07645 -0.00000 -0.00000 -0.00000 -0.00000 2.07645 A75 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 A76 3.14156 -0.00000 0.00000 -0.00001 -0.00001 3.14155 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00920 -0.00000 0.00000 -0.00000 -0.00000 0.00920 D2 3.12518 -0.00000 0.00000 -0.00001 -0.00001 3.12518 D3 -0.00783 -0.00000 -0.00000 -0.00000 -0.00000 -0.00784 D4 3.14003 0.00000 0.00000 0.00001 0.00001 3.14004 D5 -0.81324 -0.00000 -0.00000 -0.00000 -0.00000 -0.81324 D6 1.73356 -0.00000 -0.00000 0.00000 0.00000 1.73356 D7 2.95455 0.00000 -0.00000 0.00000 0.00000 2.95455 D8 -0.00820 -0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D9 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D10 0.00769 0.00000 0.00000 -0.00000 -0.00000 0.00769 D11 -3.13187 -0.00000 -0.00000 0.00000 0.00000 -3.13187 D12 -0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D13 3.12650 0.00000 -0.00000 0.00000 0.00000 3.12650 D14 0.00525 -0.00000 -0.00000 0.00000 0.00000 0.00525 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00506 -0.00000 -0.00000 0.00000 0.00000 -0.00506 D17 3.13459 0.00000 0.00000 -0.00000 -0.00000 3.13459 D18 -3.12954 -0.00000 0.00000 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-0.00000 -0.00000 -0.00001 -0.00001 0.00024 D91 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D92 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D93 -3.14144 0.00000 0.00000 0.00001 0.00001 -3.14143 D94 0.00009 0.00000 0.00000 0.00001 0.00001 0.00010 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00015 D96 -3.14151 -0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00023 -0.00000 -0.00000 0.00000 -0.00000 -0.00023 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14120 D100 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14127 0.00000 0.00000 0.00000 0.00001 -3.14127 D103 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D104 0.00019 0.00000 0.00000 0.00000 0.00000 0.00020 D105 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000295 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-3.291468D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732957 5.276226 7.319056 2 9 0 -1.124218 7.878390 3.771746 3 9 0 3.834129 9.718479 3.960902 4 8 0 3.139134 5.677431 4.877608 5 1 0 3.376326 5.429709 3.957943 6 7 0 5.318662 7.406515 0.969568 7 7 0 4.495114 6.001974 2.519056 8 7 0 4.997066 7.113104 3.110147 9 7 0 2.016934 7.547552 8.471796 10 7 0 -0.448049 9.374152 15.437763 11 6 0 4.708301 6.228157 1.237155 12 6 0 5.478286 7.936426 2.169379 13 6 0 4.934050 7.260102 4.554976 14 6 0 3.530413 6.987313 5.059258 15 6 0 2.380793 8.044519 4.920481 16 6 0 1.044579 7.520265 4.566423 17 6 0 0.090848 8.347816 4.105411 18 6 0 0.283442 9.778351 4.193754 19 6 0 1.558909 10.217524 4.182552 20 6 0 2.589577 9.395877 4.384287 21 6 0 3.039555 7.615164 6.291349 22 6 0 2.290450 6.927921 7.363231 23 6 0 1.089979 5.482143 8.895541 24 6 0 1.333172 6.743679 9.357336 25 6 0 0.942592 7.293545 10.668629 26 6 0 0.246627 6.522440 11.606420 27 6 0 -0.113166 7.052121 12.832604 28 6 0 0.221137 8.374169 13.142862 29 6 0 0.916118 9.154761 12.215191 30 6 0 1.270783 8.614323 10.991115 31 6 0 -0.149215 8.927510 14.412546 32 1 0 4.413463 5.519001 0.476997 33 1 0 5.925110 8.892319 2.399113 34 1 0 0.837679 6.466679 4.694685 35 1 0 -0.579360 10.398575 4.430541 36 1 0 3.646603 8.420330 6.691221 37 1 0 0.580402 4.667295 9.387219 38 1 0 -0.020288 5.496198 11.383069 39 1 0 -0.652106 6.446669 13.551916 40 1 0 1.175045 10.179325 12.455934 41 1 0 1.809057 9.212597 10.267117 42 1 0 5.278713 8.256722 4.810853 43 1 0 5.595395 6.522628 5.016248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245771 0.000000 3 F 5.951952 5.292155 0.000000 4 O 2.845869 4.923750 4.201599 0.000000 5 H 3.744503 5.126949 4.313136 0.981535 0.000000 6 N 7.596803 7.041702 4.061662 4.797171 4.075637 7 N 5.585357 6.055333 4.040820 2.739849 1.910384 8 N 5.634132 6.204313 2.977279 2.938875 2.485835 9 N 2.562884 5.662752 5.325720 4.204150 5.167986 10 N 9.352175 11.780936 12.254548 11.749489 12.726773 11 C 6.837278 6.570061 4.512795 4.002310 3.132789 12 C 6.900965 6.794410 3.014717 4.231925 3.728381 13 C 4.671499 6.139897 2.757965 2.414677 2.476549 14 C 3.356390 4.910936 2.959375 1.379089 1.913836 15 C 3.719718 3.692193 2.415599 2.485966 2.958851 16 C 3.617536 2.337401 3.602831 2.807140 3.190254 17 C 4.739061 1.344647 3.988954 4.125444 4.396756 18 C 5.669015 2.401967 3.558817 5.043825 5.341556 19 C 5.855287 3.583222 2.339829 4.857227 5.126074 20 C 5.130126 4.058355 1.353601 3.791071 4.065862 21 C 2.869497 4.873878 3.238250 2.400706 3.214718 22 C 1.743803 5.045999 4.663261 2.909006 3.875533 23 C 1.714972 6.074367 7.058864 4.514528 5.441508 24 C 2.543194 6.206863 6.650243 4.946347 5.920680 25 C 3.989222 7.223624 7.696421 6.400980 7.377687 26 C 4.705711 8.068453 9.029883 7.372758 8.335963 27 C 6.079571 9.154457 10.069642 8.703401 9.673075 28 C 6.767538 9.480168 9.958377 9.170689 10.148291 29 C 6.299397 8.779741 8.773019 8.418655 9.386735 30 C 4.984026 7.641787 7.563980 7.034986 8.002536 31 C 8.197076 10.736755 11.212918 10.596759 11.574229 32 H 7.352403 6.862070 5.487152 4.584146 3.633264 33 H 7.406491 7.252943 2.737504 4.923423 4.573392 34 H 3.017619 2.587235 4.482338 2.439891 2.839512 35 H 6.318923 2.661242 4.490208 6.026297 6.368707 36 H 3.733846 5.619409 3.029027 3.327193 4.060502 37 H 2.444683 6.689573 8.096055 5.282431 6.154308 38 H 4.431530 8.051444 9.368712 7.234350 8.165410 39 H 6.775471 9.895678 11.082356 9.497834 10.454989 40 H 7.123143 9.273404 8.913399 9.030821 9.980999 41 H 4.918524 7.250797 6.642679 6.581285 7.521453 42 H 5.267526 6.497723 2.223955 3.351865 3.512625 43 H 4.666355 6.967071 3.798589 2.601307 2.690492 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197849 6.630633 6.149570 0.000000 10 N 15.698892 14.237254 13.664982 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830983 15.431866 12 C 1.321300 2.197955 1.339580 7.200878 14.602688 13 C 3.608950 2.433212 1.453654 4.892205 12.323605 14 C 4.483206 2.890357 2.442525 3.774904 11.368312 15 C 4.964659 3.795943 3.315076 3.604332 10.971941 16 C 5.587315 4.289884 4.231864 4.024694 11.128830 17 C 6.168436 5.236130 5.156166 4.838962 11.391486 18 C 6.432295 5.899475 5.522318 5.126705 11.275025 19 C 5.688653 5.399942 4.754829 5.073082 11.463810 20 C 4.802684 4.316101 3.553940 4.522384 11.463288 21 C 5.793032 4.353300 3.768814 2.409290 9.945567 22 C 7.090702 5.402217 5.044679 1.299104 8.870258 23 C 9.187275 7.247394 7.169111 2.303198 7.766204 24 C 9.310110 7.570342 7.251757 1.377652 6.860300 25 C 10.641172 8.983546 8.579159 2.458618 5.385856 26 C 11.817350 10.044934 9.752037 3.743088 4.826388 27 C 13.052278 11.344968 10.983822 4.878465 3.505827 28 C 13.232922 11.694419 11.182806 5.072183 2.591205 29 C 12.202574 10.805753 10.184514 4.219943 3.506287 30 C 10.875455 9.433793 8.845818 2.835790 4.827463 31 C 14.591942 13.098994 12.550717 6.472171 1.157523 32 H 2.150517 2.099985 3.132928 8.589248 16.196327 33 H 2.149184 3.226975 2.128953 7.345728 14.520871 34 H 5.902457 4.280904 4.497680 4.101890 11.203580 35 H 7.464410 6.980985 6.605625 5.585769 11.055569 36 H 6.046563 4.896466 4.044340 2.566711 9.704531 37 H 10.040482 8.017356 8.055466 3.346267 7.734422 38 H 11.857264 9.960692 9.809662 4.102906 5.626904 39 H 13.960189 12.182595 11.890661 5.843230 3.488296 40 H 12.521767 11.278947 10.552407 4.848542 3.489132 41 H 10.100677 8.806557 8.111319 2.457390 5.644130 42 H 3.934453 3.309116 2.068717 4.954254 12.123352 43 H 4.151320 2.778069 2.083238 5.079042 12.379918 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538637 0.000000 14 C 4.070898 3.611983 1.516217 0.000000 15 C 4.720525 4.144238 2.695928 1.567983 0.000000 16 C 5.116291 5.057348 3.898179 2.589651 1.478400 17 C 5.834443 5.739508 4.984159 3.819869 2.449526 18 C 6.397244 5.871728 5.300963 4.368273 2.816590 19 C 5.874443 4.961632 4.502957 3.884547 2.437618 20 C 4.942457 3.921792 3.176039 2.672441 1.468762 21 C 5.500307 4.800130 2.594257 1.467374 1.580377 22 C 6.623027 6.177012 3.871080 2.617122 2.687374 23 C 8.502921 8.397737 6.064530 4.789397 4.902354 24 C 8.808780 8.382800 6.024590 4.833291 4.740821 25 C 10.211186 9.655209 7.301343 6.185114 5.972737 26 C 11.292245 10.882433 8.499350 7.339257 7.181446 27 C 12.584907 12.072725 9.697255 8.585148 8.355021 28 C 12.902941 12.175655 9.859233 8.844169 8.507663 29 C 11.977602 11.100273 8.855078 7.920843 7.522679 30 C 10.613673 9.797226 7.528434 6.552863 6.197531 31 C 14.299402 13.510964 11.215682 10.236602 9.863058 32 H 1.080589 3.137189 4.464567 4.892120 5.500413 33 H 3.150956 1.079889 2.879943 4.054626 4.431505 34 H 5.195491 5.483845 4.174841 2.766729 2.218505 35 H 7.453151 6.918823 6.345328 5.377939 3.813676 36 H 5.973246 4.902681 2.750853 2.174935 2.208852 37 H 9.268192 9.315240 7.001962 5.728550 5.882074 38 H 11.217616 11.003686 8.618566 7.404154 7.350115 39 H 13.432612 13.013963 10.621288 9.482141 9.287264 40 H 12.407926 11.373728 9.223726 8.393302 7.924284 41 H 9.942470 8.981381 6.797527 5.919185 5.502527 42 H 4.148706 2.668296 1.085134 2.174778 2.907746 43 H 3.892967 3.180754 1.092711 2.117058 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344238 0.000000 18 C 2.411879 1.446142 0.000000 19 C 2.772562 2.378438 1.349005 0.000000 20 C 2.436824 2.723941 2.345388 1.333446 0.000000 21 C 2.638997 3.742991 4.083557 3.662188 2.647698 22 C 3.118525 4.179442 4.711540 4.633936 3.879999 23 C 4.785109 5.670598 6.419867 6.697462 6.157720 24 C 4.862018 5.630217 6.080604 6.236742 5.774420 25 C 6.107268 6.701700 6.966544 7.141338 6.828273 26 C 7.154994 7.721489 8.096291 8.395806 8.118206 27 C 8.359981 8.825210 9.067488 9.361571 9.174533 28 C 8.658090 9.038428 9.058816 9.245256 9.130500 29 C 7.822515 8.191506 8.070477 8.128096 8.011346 30 C 6.521104 6.991151 6.966628 7.000700 6.782346 31 C 10.017566 10.326214 10.263276 10.451536 10.406072 32 H 5.663730 6.312891 7.000959 6.629912 5.798590 33 H 5.513560 6.102995 5.986167 4.899033 3.914111 34 H 1.081343 2.108003 3.394890 3.853738 3.427199 35 H 3.307614 2.181857 1.088657 2.160202 3.324109 36 H 3.477846 4.397165 4.403681 3.725828 2.718628 37 H 5.620940 6.456267 7.292677 7.671446 7.171164 38 H 7.190095 7.817185 8.373490 8.753985 8.426260 39 H 9.207087 9.664512 9.977502 10.338904 10.161288 40 H 8.326584 8.617490 8.319816 8.282371 8.232021 41 H 5.995526 6.454975 6.287552 6.172065 5.937212 42 H 4.304649 5.236401 5.258222 4.251641 2.951455 43 H 4.680550 5.870347 6.284351 5.535388 4.205933 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890044 2.424743 0.000000 24 C 3.615454 2.219636 1.365236 0.000000 25 C 4.864286 3.588322 2.539044 1.474583 0.000000 26 C 6.102825 4.727185 3.023628 2.507569 1.399437 27 C 7.283178 5.975519 4.406002 3.776839 2.419855 28 C 7.447335 6.306966 5.211376 4.269113 2.794651 29 C 6.478522 5.512633 4.953628 3.762258 2.420058 30 C 5.120027 4.128584 3.772886 2.484438 1.398628 31 C 8.822945 7.722899 6.621443 5.702783 4.228333 32 H 6.331525 7.342511 9.050900 9.478843 10.911706 33 H 5.010693 6.458489 8.787000 8.609263 9.786033 34 H 2.952391 3.073178 4.322055 4.697080 6.031809 35 H 4.930165 5.374189 6.847935 6.425679 7.132411 36 H 1.084757 2.125566 4.475298 3.907850 4.939746 37 H 4.931711 3.482990 1.079534 2.208829 2.944552 38 H 6.307002 4.852674 2.724094 2.737089 2.160561 39 H 8.228583 6.869502 5.064287 4.650166 3.402000 40 H 6.932058 6.144215 5.894672 4.629252 3.402384 41 H 4.457875 3.726129 4.039131 2.673897 2.143533 42 H 2.759944 4.148501 6.475219 6.207021 7.351408 43 H 3.058077 4.073728 6.035752 6.087730 7.361542 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398509 0.000000 29 C 2.783512 2.421099 1.397461 0.000000 30 C 2.409039 2.783320 2.406127 1.384278 0.000000 31 C 3.716907 2.452469 1.433682 2.452539 3.717617 32 H 11.926168 13.247711 13.643743 12.776360 11.401935 33 H 11.074114 12.194459 12.175054 11.023351 9.775609 34 H 6.937185 8.214169 8.682761 7.986861 6.666707 35 H 8.197555 9.055978 8.980176 8.023983 7.046113 36 H 6.270646 7.329695 7.304767 6.205576 4.916425 37 H 2.911670 4.247247 5.289125 5.314836 4.316032 38 H 1.083652 2.128538 3.381993 3.867088 3.397528 39 H 2.144392 1.083716 2.155257 3.402929 3.867031 40 H 3.867356 3.403054 2.154159 1.083850 2.145715 41 H 3.387015 3.865788 3.390334 2.143753 1.082517 42 H 8.631880 9.740221 9.747577 8.640771 7.374755 43 H 8.487620 9.693474 9.917294 8.980453 7.666582 31 32 33 34 35 31 C 0.000000 32 H 15.054418 0.000000 33 H 13.461843 4.166399 0.000000 34 H 10.073057 5.610100 6.085666 0.000000 35 H 10.098984 8.023031 6.978799 4.187789 0.000000 36 H 8.618835 6.900897 4.882270 3.961434 5.184871 37 H 6.628400 9.737033 9.759628 5.032280 7.665590 38 H 4.579111 11.772896 11.295701 6.812667 8.525463 39 H 2.673604 14.052547 13.176721 8.981671 9.940943 40 H 2.673768 13.255222 11.196390 8.610142 8.217842 41 H 4.593548 10.782951 8.885379 6.287737 6.416907 42 H 11.050107 5.198662 2.576490 4.789628 6.248935 43 H 11.272729 4.796773 3.545919 4.768899 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545742 0.000000 38 H 6.634009 2.243062 0.000000 39 H 8.333269 4.693608 2.450814 0.000000 40 H 6.514182 6.336646 4.950914 4.297951 0.000000 41 H 4.097718 4.789946 4.289928 4.949504 2.475369 42 H 2.495263 7.476713 8.882226 10.717140 8.887281 43 H 3.194464 6.906360 8.551367 10.578028 9.394672 41 42 43 41 H 0.000000 42 H 6.536285 0.000000 43 H 7.010272 1.774699 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): 0.3202095 0.0637645 0.0616382 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 2859.4080399918 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000050 0.000020 -0.000016 Rot= 1.000000 -0.000000 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 751. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 2839 1778. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 751. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 1177 245. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000000760 0.000000527 -0.000000425 2 9 0.000000793 0.000002102 -0.000000457 3 9 0.000001693 -0.000000344 0.000000723 4 8 -0.000000980 0.000000124 0.000000461 5 1 -0.000000183 0.000000396 -0.000000431 6 7 0.000000731 -0.000000312 0.000000842 7 7 -0.000000154 -0.000000441 0.000000206 8 7 0.000000253 -0.000000593 0.000000065 9 7 -0.000000055 -0.000000236 -0.000000060 10 7 -0.000001217 0.000000582 0.000001920 11 6 0.000000631 0.000000524 -0.000000047 12 6 0.000000905 -0.000000083 0.000000272 13 6 0.000000825 -0.000000847 0.000000532 14 6 0.000000491 -0.000000601 -0.000000151 15 6 0.000000465 0.000000366 -0.000000154 16 6 0.000000581 0.000000333 -0.000000152 17 6 0.000000490 0.000002263 -0.000000228 18 6 0.000001037 0.000000599 0.000000323 19 6 0.000001255 0.000000953 0.000000508 20 6 0.000001140 0.000000084 0.000000245 21 6 -0.000000395 -0.000000329 0.000000317 22 6 0.000000048 0.000000089 -0.000000296 23 6 -0.000001620 -0.000000424 -0.000000001 24 6 -0.000000630 -0.000000323 -0.000000561 25 6 -0.000000806 -0.000000641 -0.000000202 26 6 -0.000001456 -0.000000377 0.000000065 27 6 -0.000001173 -0.000001147 -0.000001084 28 6 -0.000000376 0.000000018 -0.000000554 29 6 0.000000078 -0.000000614 -0.000000608 30 6 -0.000000039 0.000000671 0.000000436 31 6 -0.000000352 -0.000001683 -0.000001712 32 1 0.000000191 0.000000356 0.000000097 33 1 0.000001298 -0.000000686 0.000000708 34 1 -0.000000054 0.000001078 -0.000000305 35 1 0.000001556 0.000001576 -0.000000077 36 1 0.000000314 -0.000000667 0.000000214 37 1 -0.000001646 0.000000249 -0.000000835 38 1 -0.000001598 0.000000183 -0.000000692 39 1 -0.000001596 -0.000000241 -0.000000670 40 1 0.000000186 -0.000000456 0.000000270 41 1 -0.000000036 -0.000000528 0.000000486 42 1 0.000000638 -0.000000825 0.000000550 43 1 -0.000000473 -0.000000674 0.000000461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002263 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 0.000002362 RMS 0.000000265 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 25 26 27 28 29 39 50 DE= 2.73D-11 DEPred=-3.29D-11 R=-8.29D-01 Trust test=-8.29D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 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 1 0 1 0 Eigenvalues --- 0.00075 0.00139 0.00245 0.00328 0.00890 Eigenvalues --- 0.01167 0.01464 0.01543 0.01610 0.01823 Eigenvalues --- 0.01858 0.01912 0.01949 0.02013 0.02069 Eigenvalues --- 0.02117 0.02147 0.02171 0.02186 0.02214 Eigenvalues --- 0.02227 0.02236 0.02257 0.02304 0.02351 Eigenvalues --- 0.02474 0.02551 0.02587 0.02634 0.02717 Eigenvalues --- 0.02847 0.03671 0.04050 0.05275 0.05551 Eigenvalues --- 0.05684 0.05832 0.06467 0.06568 0.07484 Eigenvalues --- 0.07686 0.08530 0.09165 0.10022 0.12505 Eigenvalues --- 0.13084 0.14100 0.15668 0.15880 0.15939 Eigenvalues --- 0.15972 0.16001 0.16005 0.16013 0.16121 Eigenvalues --- 0.16504 0.17697 0.19750 0.20249 0.21299 Eigenvalues --- 0.22007 0.22311 0.22843 0.22910 0.23992 Eigenvalues --- 0.24084 0.24214 0.24286 0.24503 0.24986 Eigenvalues --- 0.25117 0.25777 0.26007 0.26768 0.27519 Eigenvalues --- 0.29138 0.29588 0.30255 0.31786 0.32273 Eigenvalues --- 0.33193 0.34098 0.34387 0.34939 0.35075 Eigenvalues --- 0.35168 0.35320 0.35345 0.35427 0.35473 Eigenvalues --- 0.35481 0.35620 0.35714 0.35785 0.35874 Eigenvalues --- 0.36006 0.36256 0.36676 0.40333 0.42104 Eigenvalues --- 0.42758 0.43242 0.43815 0.46022 0.46503 Eigenvalues --- 0.46943 0.47673 0.48242 0.49141 0.49679 Eigenvalues --- 0.50755 0.51132 0.52021 0.52901 0.53224 Eigenvalues --- 0.54207 0.56020 0.56760 0.58889 0.60853 Eigenvalues --- 0.64998 0.66812 1.32905 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-4.21891204D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51591 0.41416 0.06993 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003209 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 -0.00000 -0.00000 -0.00000 3.29531 R2 3.24083 0.00000 0.00000 0.00000 0.00000 3.24083 R3 2.54102 -0.00000 0.00000 -0.00000 -0.00000 2.54101 R4 2.55794 0.00000 0.00000 0.00000 0.00000 2.55794 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60610 -0.00000 -0.00000 -0.00000 -0.00000 2.60610 R7 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R8 2.49690 -0.00000 -0.00000 -0.00000 -0.00000 2.49689 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53144 0.00000 0.00000 0.00000 0.00000 2.53144 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 -0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60338 0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05061 0.00000 -0.00000 -0.00000 -0.00000 2.05061 R20 2.06492 -0.00000 -0.00000 -0.00000 -0.00000 2.06492 R21 2.96306 -0.00000 0.00000 0.00000 0.00000 2.96306 R22 2.77293 0.00000 -0.00000 -0.00000 -0.00000 2.77293 R23 2.79377 -0.00000 -0.00000 -0.00000 -0.00000 2.79377 R24 2.77556 -0.00000 -0.00000 -0.00000 -0.00000 2.77556 R25 2.98648 0.00000 0.00000 0.00000 0.00000 2.98648 R26 2.54024 0.00000 0.00000 0.00000 0.00000 2.54024 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73281 -0.00000 -0.00000 -0.00000 -0.00000 2.73281 R29 2.54925 0.00000 0.00000 0.00000 0.00000 2.54925 R30 2.05726 -0.00000 -0.00000 -0.00000 -0.00000 2.05726 R31 2.51985 0.00000 0.00000 0.00000 0.00000 2.51985 R32 2.79168 -0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R41 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70927 0.00000 0.00000 0.00000 0.00000 2.70927 R45 2.61591 -0.00000 -0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 0.00000 0.00000 0.00000 0.00000 1.79678 A4 1.79616 -0.00000 -0.00000 -0.00000 -0.00000 1.79616 A5 1.90786 0.00000 0.00000 0.00000 0.00000 1.90786 A6 2.09492 -0.00000 -0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 -0.00000 -0.00000 0.00000 0.00000 2.28028 A8 1.95486 -0.00000 -0.00000 -0.00000 -0.00000 1.95486 A9 1.99789 0.00000 0.00000 0.00000 0.00000 1.99789 A10 2.15941 -0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12589 -0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 -0.00000 -0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 -0.00000 -0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93105 -0.00000 -0.00000 -0.00000 -0.00000 1.93105 A16 1.88965 -0.00000 -0.00000 0.00000 -0.00000 1.88965 A17 1.90190 0.00000 0.00000 0.00000 0.00000 1.90190 A18 1.96151 0.00000 0.00000 0.00000 0.00000 1.96151 A19 1.87389 -0.00000 -0.00000 -0.00000 -0.00000 1.87389 A20 1.90506 -0.00000 -0.00000 0.00000 -0.00000 1.90506 A21 1.97114 0.00000 0.00000 0.00000 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2.12815 -0.00000 -0.00000 -0.00000 -0.00000 2.12815 A41 2.05349 -0.00000 -0.00000 -0.00000 -0.00000 2.05348 A42 2.11354 0.00000 0.00000 -0.00000 0.00000 2.11354 A43 2.10864 0.00000 0.00000 0.00000 0.00000 2.10864 A44 2.18929 0.00000 -0.00000 0.00000 -0.00000 2.18929 A45 2.02630 -0.00000 -0.00000 -0.00000 -0.00000 2.02630 A46 2.14647 0.00000 -0.00000 -0.00000 -0.00000 2.14647 A47 1.92983 -0.00000 -0.00000 -0.00000 -0.00000 1.92983 A48 1.94078 0.00000 0.00000 0.00000 0.00000 1.94079 A49 1.98896 -0.00000 -0.00000 -0.00000 -0.00000 1.98896 A50 2.19489 -0.00000 -0.00000 -0.00000 -0.00000 2.19489 A51 2.09905 0.00000 0.00000 0.00000 0.00000 2.09905 A52 1.93382 -0.00000 -0.00000 -0.00000 -0.00000 1.93382 A53 2.10020 0.00000 0.00000 0.00000 0.00000 2.10020 A54 2.24914 0.00000 0.00000 0.00000 0.00000 2.24914 A55 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07771 0.00000 0.00000 0.00000 0.00000 2.07771 A57 2.21203 -0.00000 -0.00000 -0.00000 -0.00000 2.21203 A58 2.12019 -0.00000 -0.00000 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0.00000 3.04230 D55 -2.52080 -0.00000 -0.00000 -0.00000 -0.00001 -2.52081 D56 0.49078 0.00000 -0.00000 -0.00000 -0.00000 0.49078 D57 1.19139 -0.00000 -0.00000 -0.00000 -0.00000 1.19138 D58 -2.08021 0.00000 -0.00000 -0.00000 -0.00000 -2.08021 D59 -0.21488 0.00000 0.00000 0.00000 0.00000 -0.21488 D60 -2.56671 0.00000 0.00000 0.00000 0.00000 -2.56671 D61 2.31336 0.00000 0.00000 -0.00000 0.00000 2.31336 D62 -0.03848 0.00000 0.00000 0.00000 0.00000 -0.03848 D63 3.13313 -0.00000 0.00000 0.00000 0.00000 3.13313 D64 -0.20400 0.00000 -0.00000 0.00000 0.00000 -0.20400 D65 -0.02304 -0.00000 -0.00000 -0.00000 -0.00000 -0.02304 D66 2.92301 -0.00000 -0.00000 -0.00000 -0.00000 2.92301 D67 -2.84900 0.00000 -0.00000 -0.00000 -0.00000 -2.84901 D68 0.46870 -0.00000 -0.00000 -0.00000 -0.00001 0.46869 D69 0.48420 0.00000 -0.00000 -0.00000 -0.00000 0.48420 D70 -2.48128 -0.00000 -0.00000 -0.00000 -0.00001 -2.48129 D71 -0.25703 -0.00000 0.00000 0.00000 0.00000 -0.25702 D72 2.69607 0.00000 0.00000 0.00000 0.00001 2.69608 D73 2.76700 0.00000 0.00000 0.00000 0.00000 2.76701 D74 -0.24009 -0.00000 0.00000 0.00000 0.00000 -0.24008 D75 -0.09115 0.00000 0.00001 -0.00000 0.00001 -0.09113 D76 3.02334 0.00000 0.00002 0.00000 0.00002 3.02336 D77 1.24784 0.00000 0.00001 -0.00000 0.00001 1.24785 D78 -1.92086 0.00000 0.00002 0.00000 0.00002 -1.92085 D79 -2.68775 0.00000 0.00001 -0.00000 0.00001 -2.68774 D80 0.42674 0.00000 0.00001 0.00000 0.00002 0.42675 D81 0.00534 -0.00000 -0.00000 -0.00000 -0.00000 0.00534 D82 -3.13557 -0.00000 -0.00001 -0.00000 -0.00001 -3.13558 D83 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D84 -0.00094 -0.00000 -0.00000 -0.00000 -0.00000 -0.00094 D85 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D86 -0.00039 0.00000 0.00001 -0.00000 0.00001 -0.00039 D87 -0.00109 0.00000 0.00001 -0.00000 0.00001 -0.00109 D88 3.14048 0.00000 0.00001 0.00000 0.00001 3.14050 D89 -3.14151 0.00000 0.00000 0.00000 0.00001 -3.14150 D90 0.00024 0.00000 0.00000 0.00000 0.00000 0.00025 D91 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D92 -3.14133 -0.00000 -0.00000 -0.00000 -0.00000 -3.14133 D93 -3.14143 -0.00000 -0.00000 -0.00000 -0.00001 -3.14144 D94 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D95 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D96 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00023 0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14120 0.00000 0.00000 0.00000 0.00000 3.14121 D100 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D101 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D104 0.00020 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D105 0.00012 0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.716817D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733001 5.276213 7.319070 2 9 0 -1.124213 7.878411 3.771800 3 9 0 3.834148 9.718472 3.960914 4 8 0 3.139141 5.677426 4.877608 5 1 0 3.376323 5.429708 3.957939 6 7 0 5.318613 7.406523 0.969544 7 7 0 4.495090 6.001974 2.519039 8 7 0 4.997055 7.113100 3.110128 9 7 0 2.016966 7.547543 8.471805 10 7 0 -0.448134 9.374181 15.437720 11 6 0 4.708256 6.228165 1.237135 12 6 0 5.478259 7.936427 2.169356 13 6 0 4.934061 7.260091 4.554959 14 6 0 3.530429 6.987305 5.059258 15 6 0 2.380811 8.044517 4.920496 16 6 0 1.044591 7.520270 4.566452 17 6 0 0.090859 8.347828 4.105452 18 6 0 0.283462 9.778360 4.193795 19 6 0 1.558931 10.217530 4.182582 20 6 0 2.589596 9.395875 4.384306 21 6 0 3.039586 7.615154 6.291356 22 6 0 2.290487 6.927910 7.363242 23 6 0 1.090015 5.482131 8.895552 24 6 0 1.333202 6.743670 9.357344 25 6 0 0.942605 7.293541 10.668629 26 6 0 0.246637 6.522434 11.606417 27 6 0 -0.113180 7.052121 12.832591 28 6 0 0.221101 8.374176 13.142842 29 6 0 0.916087 9.154770 12.215174 30 6 0 1.270776 8.614326 10.991108 31 6 0 -0.149279 8.927526 14.412514 32 1 0 4.413403 5.519012 0.476979 33 1 0 5.925088 8.892318 2.399086 34 1 0 0.837686 6.466686 4.694718 35 1 0 -0.579335 10.398589 4.430586 36 1 0 3.646640 8.420317 6.691223 37 1 0 0.580436 4.667284 9.387229 38 1 0 -0.020264 5.496187 11.383071 39 1 0 -0.652124 6.446668 13.551900 40 1 0 1.174996 10.179340 12.455911 41 1 0 1.809051 9.212601 10.267113 42 1 0 5.278732 8.256708 4.810835 43 1 0 5.595408 6.522612 5.016219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245783 0.000000 3 F 5.951949 5.292157 0.000000 4 O 2.845864 4.923751 4.201597 0.000000 5 H 3.744499 5.126950 4.313132 0.981535 0.000000 6 N 7.596796 7.041684 4.061655 4.797169 4.075633 7 N 5.585352 6.055327 4.040818 2.739849 1.910381 8 N 5.634128 6.204307 2.977274 2.938875 2.485832 9 N 2.562884 5.662731 5.325713 4.204149 5.167985 10 N 9.352174 11.780836 12.254532 11.749490 12.726772 11 C 6.837272 6.570048 4.512791 4.002308 3.132786 12 C 6.900960 6.794396 3.014709 4.231924 3.728377 13 C 4.671496 6.139897 2.757959 2.414678 2.476546 14 C 3.356387 4.910937 2.959372 1.379088 1.913834 15 C 3.719721 3.692192 2.415598 2.485965 2.958848 16 C 3.617542 2.337401 3.602832 2.807139 3.190253 17 C 4.739071 1.344647 3.988955 4.125444 4.396755 18 C 5.669025 2.401965 3.558818 5.043824 5.341553 19 C 5.855295 3.583222 2.339830 4.857228 5.126072 20 C 5.130128 4.058354 1.353602 3.791069 4.065858 21 C 2.869496 4.873878 3.238246 2.400704 3.214716 22 C 1.743802 5.045996 4.663256 2.909004 3.875531 23 C 1.714972 6.074356 7.058860 4.514525 5.441505 24 C 2.543193 6.206836 6.650235 4.946345 5.920677 25 C 3.989221 7.223577 7.696412 6.400979 7.377685 26 C 4.705708 8.068403 9.029874 7.372754 8.335959 27 C 6.079567 9.154390 10.069631 8.703398 9.673071 28 C 6.767535 9.480088 9.958365 9.170688 10.148289 29 C 6.299396 8.779663 8.773007 8.418656 9.386735 30 C 4.984026 7.641724 7.563970 7.034988 8.002537 31 C 8.197073 10.736663 11.212904 10.596759 11.574228 32 H 7.352395 6.862055 5.487149 4.584143 3.633261 33 H 7.406487 7.252930 2.737493 4.923423 4.573389 34 H 3.017622 2.587236 4.482340 2.439893 2.839515 35 H 6.318938 2.661237 4.490209 6.026298 6.368705 36 H 3.733845 5.619406 3.029019 3.327192 4.060500 37 H 2.444684 6.689559 8.096050 5.282427 6.154305 38 H 4.431527 8.051406 9.368703 7.234344 8.165404 39 H 6.775467 9.895611 11.082344 9.497830 10.454984 40 H 7.123143 9.273317 8.913386 9.030824 9.981001 41 H 4.918526 7.250737 6.642670 6.581289 7.521456 42 H 5.267523 6.497723 2.223948 3.351865 3.512623 43 H 4.666350 6.967071 3.798582 2.601308 2.690490 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197846 6.630633 6.149574 0.000000 10 N 15.698890 14.237259 13.664996 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830980 15.431862 12 C 1.321300 2.197955 1.339581 7.200878 14.602697 13 C 3.608950 2.433212 1.453655 4.892214 12.323632 14 C 4.483202 2.890356 2.442524 3.774906 11.368316 15 C 4.964648 3.795938 3.315072 3.604326 10.971916 16 C 5.587302 4.289879 4.231860 4.024679 11.128777 17 C 6.168418 5.236123 5.156159 4.838944 11.391409 18 C 6.432274 5.899467 5.522310 5.126690 11.274947 19 C 5.688635 5.399936 4.754823 5.073072 11.463755 20 C 4.802671 4.316096 3.553934 4.522376 11.463256 21 C 5.793027 4.353299 3.768813 2.409291 9.945569 22 C 7.090697 5.402215 5.044679 1.299104 8.870258 23 C 9.187269 7.247391 7.169111 2.303199 7.766203 24 C 9.310105 7.570341 7.251759 1.377652 6.860300 25 C 10.641168 8.983547 8.579165 2.458619 5.385856 26 C 11.817344 10.044933 9.752041 3.743088 4.826391 27 C 13.052273 11.344968 10.983829 4.878465 3.505832 28 C 13.232919 11.694422 11.182817 5.072183 2.591206 29 C 12.202573 10.805758 10.184527 4.219944 3.506286 30 C 10.875454 9.433797 8.845829 2.835792 4.827462 31 C 14.591941 13.098998 12.550731 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589243 16.196316 33 H 2.149183 3.226976 2.128954 7.345730 14.520886 34 H 5.902450 4.280904 4.497681 4.101870 11.203524 35 H 7.464386 6.980976 6.605617 5.585758 11.055479 36 H 6.046560 4.896465 4.044340 2.566718 9.704547 37 H 10.040476 8.017352 8.055466 3.346268 7.734421 38 H 11.857256 9.960687 9.809663 4.102906 5.626907 39 H 13.960183 12.182593 11.890667 5.843230 3.488303 40 H 12.521769 11.278955 10.552423 4.848543 3.489129 41 H 10.100679 8.806564 8.111333 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954264 12.123383 43 H 4.151324 2.778069 2.083239 5.079056 12.379965 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481926 2.538638 0.000000 14 C 4.070896 3.611981 1.516217 0.000000 15 C 4.720517 4.144229 2.695928 1.567984 0.000000 16 C 5.116280 5.057338 3.898180 2.589652 1.478400 17 C 5.834429 5.739494 4.984158 3.819870 2.449525 18 C 6.397228 5.871710 5.300961 4.368273 2.816590 19 C 5.874430 4.961616 4.502956 3.884549 2.437620 20 C 4.942447 3.921780 3.176037 2.672440 1.468761 21 C 5.500304 4.800127 2.594259 1.467374 1.580378 22 C 6.623023 6.177009 3.871083 2.617121 2.687374 23 C 8.502916 8.397736 6.064535 4.789396 4.902351 24 C 8.808775 8.382800 6.024598 4.833291 4.740813 25 C 10.211182 9.655211 7.301357 6.185116 5.972725 26 C 11.292238 10.882434 8.499362 7.339257 7.181433 27 C 12.584901 12.072728 9.697272 8.585149 8.355004 28 C 12.902936 12.175661 9.859255 8.844172 8.507643 29 C 11.977600 11.100281 8.855102 7.920848 7.522660 30 C 10.613671 9.797233 7.528455 6.552868 6.197515 31 C 14.299399 13.510973 11.215707 10.236606 9.863036 32 H 1.080589 3.137188 4.464567 4.892117 5.500404 33 H 3.150956 1.079889 2.879946 4.054625 4.431498 34 H 5.195487 5.483841 4.174844 2.766731 2.218504 35 H 7.453132 6.918804 6.345327 5.377941 3.813677 36 H 5.973243 4.902679 2.750856 2.174935 2.208852 37 H 9.268185 9.315237 7.001966 5.728550 5.882070 38 H 11.217607 11.003684 8.618574 7.404152 7.350104 39 H 13.432604 13.013965 10.621303 9.482142 9.287247 40 H 12.407926 11.373739 9.223754 8.393309 7.924263 41 H 9.942472 8.981390 6.797550 5.919192 5.502513 42 H 4.148706 2.668296 1.085134 2.174779 2.907748 43 H 3.892969 3.180758 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344238 0.000000 18 C 2.411879 1.446141 0.000000 19 C 2.772565 2.378438 1.349006 0.000000 20 C 2.436824 2.723940 2.345388 1.333446 0.000000 21 C 2.638997 3.742990 4.083558 3.662189 2.647697 22 C 3.118522 4.179440 4.711539 4.633937 3.879997 23 C 4.785100 5.670590 6.419862 6.697460 6.157717 24 C 4.862000 5.630195 6.080586 6.236731 5.774412 25 C 6.107240 6.701663 6.966511 7.141315 6.828259 26 C 7.154965 7.721451 8.096257 8.395784 8.118191 27 C 8.359943 8.825159 9.067441 9.361540 9.174514 28 C 8.658046 9.038366 9.058756 9.245215 9.130476 29 C 7.822472 8.191444 8.070415 8.128053 8.011321 30 C 6.521068 6.991100 6.966579 7.000666 6.782326 31 C 10.017517 10.326144 10.263206 10.451489 10.406044 32 H 5.663719 6.312876 7.000941 6.629899 5.798580 33 H 5.513551 6.102981 5.986150 4.899017 3.914099 34 H 1.081342 2.108004 3.394889 3.853740 3.427200 35 H 3.307615 2.181855 1.088657 2.160202 3.324110 36 H 3.477844 4.397163 4.403679 3.725826 2.718625 37 H 5.620930 6.456257 7.292670 7.671442 7.171160 38 H 7.190071 7.817157 8.373467 8.753970 8.426248 39 H 9.207049 9.664461 9.977456 10.338873 10.161268 40 H 8.326538 8.617421 8.319746 8.282321 8.231994 41 H 5.995492 6.454926 6.287503 6.172030 5.937193 42 H 4.304650 5.236400 5.258220 4.251640 2.951454 43 H 4.680550 5.870346 6.284349 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447337 6.306966 5.211373 4.269112 2.794650 29 C 6.478526 5.512633 4.953627 3.762258 2.420058 30 C 5.120030 4.128586 3.772886 2.484439 1.398628 31 C 8.822947 7.722899 6.621440 5.702782 4.228332 32 H 6.331521 7.342505 9.050892 9.478835 10.911697 33 H 5.010692 6.458488 8.787000 8.609266 9.786040 34 H 2.952389 3.073171 4.322039 4.697056 6.031775 35 H 4.930169 5.374194 6.847935 6.425665 7.132378 36 H 1.084756 2.125568 4.475302 3.907856 4.939756 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228584 6.869501 5.064283 4.650165 3.402000 40 H 6.932062 6.144216 5.894671 4.629253 3.402384 41 H 4.457881 3.726132 4.039133 2.673899 2.143534 42 H 2.759947 4.148505 6.475225 6.207031 7.351425 43 H 3.058079 4.073732 6.035760 6.087745 7.361566 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397462 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433683 2.452539 3.717616 32 H 11.926156 13.247698 13.643732 12.776352 11.401929 33 H 11.074119 12.194467 12.175066 11.023364 9.775620 34 H 6.937149 8.214125 8.682712 7.986815 6.666667 35 H 8.197522 9.055928 8.980108 8.023914 7.046060 36 H 6.270655 7.329707 7.304781 6.205592 4.916439 37 H 2.911666 4.247242 5.289121 5.314835 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144392 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631896 9.740242 9.747603 8.640800 7.374780 43 H 8.487643 9.693504 9.917331 8.980493 7.666617 31 32 33 34 35 31 C 0.000000 32 H 15.054407 0.000000 33 H 13.461858 4.166399 0.000000 34 H 10.073003 5.610095 6.085662 0.000000 35 H 10.098904 8.023011 6.978780 4.187789 0.000000 36 H 8.618851 6.900893 4.882269 3.961431 5.184873 37 H 6.628396 9.737023 9.759629 5.032264 7.665587 38 H 4.579111 11.772883 11.295703 6.812636 8.525441 39 H 2.673605 14.052533 13.176729 8.981626 9.940893 40 H 2.673769 13.255216 11.196407 8.610093 8.217761 41 H 4.593547 10.782948 8.885392 6.287701 6.416853 42 H 11.050138 5.198661 2.576492 4.789630 6.248936 43 H 11.272773 4.796775 3.545924 4.768901 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634015 2.243057 0.000000 39 H 8.333280 4.693602 2.450813 0.000000 40 H 6.514200 6.336645 4.950915 4.297953 0.000000 41 H 4.097735 4.789948 4.289929 4.949505 2.475368 42 H 2.495266 7.476719 8.882236 10.717160 8.887314 43 H 3.194467 6.906368 8.551382 10.578057 9.394718 41 42 43 41 H 0.000000 42 H 6.536313 0.000000 43 H 7.010309 1.774698 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): 0.3202115 0.0637647 0.0616383 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 2859.4094894948 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000027 -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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3426 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 638. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 1752 1269. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000001014 0.000000135 -0.000000513 2 9 0.000000569 0.000001900 -0.000000527 3 9 0.000001383 -0.000000082 0.000000672 4 8 -0.000000449 0.000000008 -0.000000165 5 1 -0.000000384 0.000000079 -0.000000214 6 7 0.000000985 -0.000000215 0.000000559 7 7 0.000000001 -0.000000117 0.000000042 8 7 0.000000389 -0.000000336 0.000000360 9 7 -0.000000250 -0.000000233 -0.000000036 10 7 -0.000000613 -0.000000560 0.000000154 11 6 0.000000412 0.000000026 0.000000068 12 6 0.000000868 -0.000000376 0.000000573 13 6 0.000000213 -0.000000672 0.000000422 14 6 0.000000053 -0.000000181 0.000000097 15 6 0.000000439 0.000000243 0.000000241 16 6 0.000000348 0.000000895 -0.000000188 17 6 0.000000866 0.000001332 -0.000000192 18 6 0.000001349 0.000001399 0.000000090 19 6 0.000001452 0.000000588 0.000000425 20 6 0.000001089 0.000000381 0.000000391 21 6 0.000000091 -0.000000208 0.000000097 22 6 -0.000000329 -0.000000122 -0.000000126 23 6 -0.000001199 0.000000025 -0.000000545 24 6 -0.000000736 -0.000000149 -0.000000329 25 6 -0.000000753 -0.000000230 -0.000000306 26 6 -0.000001255 -0.000000128 -0.000000455 27 6 -0.000001115 -0.000000023 -0.000000401 28 6 -0.000000678 -0.000000347 -0.000000022 29 6 -0.000000294 -0.000000640 0.000000265 30 6 -0.000000247 -0.000000328 0.000000090 31 6 -0.000000569 -0.000000658 -0.000000651 32 1 0.000000226 0.000000305 -0.000000020 33 1 0.000001236 -0.000000679 0.000000846 34 1 -0.000000093 0.000000969 -0.000000438 35 1 0.000001515 0.000001578 0.000000098 36 1 0.000000369 -0.000000571 0.000000387 37 1 -0.000001572 0.000000162 -0.000000802 38 1 -0.000001587 0.000000012 -0.000000772 39 1 -0.000001502 -0.000000144 -0.000000698 40 1 0.000000194 -0.000000683 0.000000320 41 1 0.000000118 -0.000000492 0.000000239 42 1 0.000000612 -0.000000851 0.000000624 43 1 -0.000000136 -0.000001011 0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001900 RMS 0.000000657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000517 RMS 0.000000098 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 25 26 28 39 51 DE= -2.41D-11 DEPred=-3.72D-11 R= 6.48D-01 Trust test= 6.48D-01 RLast= 5.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 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 1 0 1 0 Eigenvalues --- 0.00045 0.00210 0.00312 0.00494 0.00945 Eigenvalues --- 0.01199 0.01476 0.01542 0.01589 0.01835 Eigenvalues --- 0.01856 0.01924 0.01996 0.02039 0.02114 Eigenvalues --- 0.02139 0.02157 0.02172 0.02186 0.02211 Eigenvalues --- 0.02232 0.02238 0.02285 0.02303 0.02389 Eigenvalues --- 0.02456 0.02543 0.02590 0.02611 0.02762 Eigenvalues --- 0.03256 0.03693 0.04154 0.05239 0.05675 Eigenvalues --- 0.05745 0.05875 0.06520 0.06623 0.07504 Eigenvalues --- 0.07646 0.08393 0.09172 0.09994 0.12485 Eigenvalues --- 0.12797 0.13962 0.15653 0.15877 0.15936 Eigenvalues --- 0.15990 0.16001 0.16004 0.16013 0.16120 Eigenvalues --- 0.16507 0.17765 0.19310 0.20161 0.21288 Eigenvalues --- 0.21995 0.22235 0.22899 0.22924 0.23978 Eigenvalues --- 0.24062 0.24268 0.24343 0.24801 0.24987 Eigenvalues --- 0.25096 0.25827 0.26082 0.26335 0.27418 Eigenvalues --- 0.29139 0.29845 0.30405 0.31850 0.32254 Eigenvalues --- 0.33200 0.34103 0.34387 0.34901 0.34954 Eigenvalues --- 0.35126 0.35292 0.35358 0.35433 0.35450 Eigenvalues --- 0.35476 0.35613 0.35647 0.35822 0.35896 Eigenvalues --- 0.36010 0.36230 0.36789 0.40500 0.42236 Eigenvalues --- 0.42756 0.43401 0.43836 0.46029 0.46179 Eigenvalues --- 0.46936 0.47784 0.48215 0.48941 0.49193 Eigenvalues --- 0.50765 0.51223 0.51877 0.53002 0.53541 Eigenvalues --- 0.54109 0.56286 0.57023 0.58819 0.60909 Eigenvalues --- 0.64990 0.67661 1.32448 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-1.82191028D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79901 0.20099 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002635 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.24083 0.00000 -0.00000 0.00000 -0.00000 3.24083 R3 2.54101 0.00000 0.00000 -0.00000 -0.00000 2.54101 R4 2.55794 0.00000 -0.00000 0.00000 -0.00000 2.55794 R5 1.85483 -0.00000 -0.00000 0.00000 -0.00000 1.85483 R6 2.60610 -0.00000 0.00000 -0.00000 0.00000 2.60610 R7 2.55824 -0.00000 0.00000 -0.00000 0.00000 2.55824 R8 2.49689 -0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56053 0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 0.00000 -0.00000 0.00000 0.00000 2.49263 R11 2.53144 -0.00000 -0.00000 0.00000 0.00000 2.53144 R12 2.74701 0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 -0.00000 0.00000 0.00000 2.45495 R14 2.60338 0.00000 -0.00000 0.00000 0.00000 2.60338 R15 2.18740 0.00000 -0.00000 0.00000 0.00000 2.18740 R16 2.04202 -0.00000 0.00000 -0.00000 0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 0.00000 2.04069 R18 2.86524 0.00000 -0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 0.00000 0.00000 -0.00000 -0.00000 2.05061 R20 2.06492 -0.00000 0.00000 -0.00000 0.00000 2.06492 R21 2.96306 -0.00000 -0.00000 0.00000 0.00000 2.96306 R22 2.77293 -0.00000 0.00000 -0.00000 0.00000 2.77293 R23 2.79377 -0.00000 0.00000 -0.00000 0.00000 2.79377 R24 2.77556 0.00000 0.00000 -0.00000 0.00000 2.77556 R25 2.98648 0.00000 -0.00000 -0.00000 -0.00000 2.98648 R26 2.54024 -0.00000 -0.00000 0.00000 -0.00000 2.54024 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73281 0.00000 0.00000 -0.00000 0.00000 2.73281 R29 2.54925 -0.00000 -0.00000 0.00000 -0.00000 2.54925 R30 2.05726 0.00000 0.00000 -0.00000 0.00000 2.05726 R31 2.51985 -0.00000 -0.00000 0.00000 -0.00000 2.51985 R32 2.79168 -0.00000 0.00000 -0.00000 0.00000 2.79168 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 -0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 -0.00000 0.00000 -0.00000 2.64455 R38 2.64302 0.00000 -0.00000 0.00000 -0.00000 2.64302 R39 2.61407 -0.00000 0.00000 -0.00000 0.00000 2.61407 R40 2.04781 0.00000 0.00000 -0.00000 0.00000 2.04781 R41 2.64280 -0.00000 -0.00000 0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 -0.00000 -0.00000 -0.00000 2.64082 R44 2.70927 -0.00000 -0.00000 -0.00000 -0.00000 2.70927 R45 2.61590 -0.00000 0.00000 -0.00000 0.00000 2.61590 R46 2.04818 -0.00000 -0.00000 0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 -0.00000 0.00000 2.04566 A1 1.55364 0.00000 -0.00000 0.00000 -0.00000 1.55364 A2 1.86980 -0.00000 0.00000 -0.00000 0.00000 1.86980 A3 1.79678 0.00000 -0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 0.00000 0.00000 -0.00000 -0.00000 1.79616 A5 1.90786 -0.00000 -0.00000 -0.00000 -0.00000 1.90786 A6 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28028 -0.00000 -0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 0.00000 0.00000 -0.00000 -0.00000 1.95486 A9 1.99789 -0.00000 -0.00000 0.00000 0.00000 1.99789 A10 2.15941 0.00000 -0.00000 0.00000 0.00000 2.15941 A11 2.12589 0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 -0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21201 0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93105 0.00000 0.00000 0.00000 0.00000 1.93105 A16 1.88965 -0.00000 0.00000 0.00000 0.00000 1.88965 A17 1.90190 -0.00000 -0.00000 0.00000 -0.00000 1.90190 A18 1.96151 -0.00000 -0.00000 0.00000 0.00000 1.96151 A19 1.87389 -0.00000 0.00000 -0.00000 -0.00000 1.87388 A20 1.90506 0.00000 0.00000 0.00000 0.00000 1.90506 A21 1.97114 0.00000 -0.00000 -0.00000 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0.00000 2.12019 A59 2.08866 0.00000 -0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 -0.00000 -0.00000 0.00000 -0.00000 2.07433 A61 2.10874 -0.00000 0.00000 -0.00000 -0.00000 2.10874 A62 2.10157 0.00000 -0.00000 0.00000 -0.00000 2.10157 A63 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 A64 2.09030 0.00000 0.00000 -0.00000 0.00000 2.09030 A65 2.09876 -0.00000 0.00000 0.00000 0.00000 2.09876 A66 2.09412 0.00000 -0.00000 0.00000 -0.00000 2.09412 A67 2.09399 0.00000 -0.00000 0.00000 0.00000 2.09399 A68 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A70 2.09018 0.00000 0.00000 -0.00000 -0.00000 2.09018 A71 2.09368 0.00000 -0.00000 0.00000 -0.00000 2.09368 A72 2.09932 -0.00000 0.00000 -0.00000 0.00000 2.09932 A73 2.10883 -0.00000 0.00000 -0.00000 0.00000 2.10883 A74 2.07645 0.00000 -0.00000 -0.00000 -0.00000 2.07645 A75 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 A76 3.14156 -0.00000 -0.00000 0.00000 -0.00000 3.14156 A77 3.14184 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0.00000 0.00000 -0.92350 D37 2.85981 -0.00000 -0.00000 0.00000 -0.00000 2.85981 D38 1.55126 -0.00000 -0.00000 -0.00000 -0.00000 1.55126 D39 -0.03816 -0.00000 -0.00000 -0.00000 -0.00000 -0.03816 D40 -2.56369 -0.00000 0.00000 -0.00000 -0.00000 -2.56369 D41 2.45035 0.00000 0.00000 -0.00000 -0.00000 2.45035 D42 -0.07518 0.00000 0.00000 -0.00000 0.00000 -0.07518 D43 0.10051 0.00000 -0.00000 0.00000 0.00000 0.10051 D44 2.67379 -0.00000 -0.00000 0.00000 -0.00000 2.67379 D45 -2.36170 0.00000 0.00000 0.00000 0.00000 -2.36170 D46 0.21158 0.00000 0.00000 0.00000 0.00000 0.21158 D47 -2.85276 0.00000 -0.00000 0.00000 0.00000 -2.85275 D48 0.30328 -0.00000 -0.00000 0.00000 0.00000 0.30328 D49 -0.25741 0.00000 -0.00000 0.00000 0.00000 -0.25741 D50 2.89862 -0.00000 -0.00000 0.00000 -0.00000 2.89862 D51 2.32168 0.00000 -0.00000 0.00000 0.00000 2.32168 D52 -0.80548 0.00000 -0.00000 0.00000 0.00000 -0.80547 D53 0.03071 -0.00000 0.00000 -0.00000 -0.00000 0.03071 D54 3.04230 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 0.00025 D91 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D92 -3.14133 0.00000 0.00000 -0.00000 -0.00000 -3.14133 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14143 D94 0.00009 0.00000 0.00000 0.00000 0.00000 0.00010 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00015 D96 -3.14151 -0.00000 -0.00000 0.00000 0.00000 -3.14151 D97 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 D100 -0.00026 -0.00000 -0.00000 0.00000 -0.00000 -0.00026 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14158 -0.00000 -0.00000 0.00000 0.00000 3.14158 D104 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D105 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.370439D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732965 5.276228 7.319059 2 9 0 -1.124213 7.878392 3.771749 3 9 0 3.834136 9.718476 3.960910 4 8 0 3.139138 5.677431 4.877613 5 1 0 3.376328 5.429711 3.957947 6 7 0 5.318643 7.406516 0.969562 7 7 0 4.495106 6.001974 2.519055 8 7 0 4.997062 7.113104 3.110143 9 7 0 2.016948 7.547551 8.471803 10 7 0 -0.448072 9.374158 15.437754 11 6 0 4.708285 6.228158 1.237152 12 6 0 5.478274 7.936427 2.169372 13 6 0 4.934054 7.260102 4.554973 14 6 0 3.530419 6.987313 5.059261 15 6 0 2.380797 8.044519 4.920484 16 6 0 1.044583 7.520264 4.566428 17 6 0 0.090853 8.347816 4.105413 18 6 0 0.283449 9.778350 4.193752 19 6 0 1.558916 10.217525 4.182551 20 6 0 2.589582 9.395875 4.384289 21 6 0 3.039563 7.615165 6.291351 22 6 0 2.290461 6.927922 7.363236 23 6 0 1.089985 5.482144 8.895544 24 6 0 1.333182 6.743678 9.357341 25 6 0 0.942599 7.293544 10.668632 26 6 0 0.246628 6.522438 11.606419 27 6 0 -0.113172 7.052119 12.832600 28 6 0 0.221129 8.374167 13.142860 29 6 0 0.916116 9.154760 12.215193 30 6 0 1.270788 8.614322 10.991120 31 6 0 -0.149232 8.927509 14.412541 32 1 0 4.413442 5.519001 0.476997 33 1 0 5.925099 8.892320 2.399102 34 1 0 0.837681 6.466680 4.694696 35 1 0 -0.579355 10.398575 4.430530 36 1 0 3.646609 8.420333 6.691221 37 1 0 0.580403 4.667297 9.387219 38 1 0 -0.020287 5.496196 11.383066 39 1 0 -0.652117 6.446667 13.551909 40 1 0 1.175040 10.179325 12.455937 41 1 0 1.809065 9.212597 10.267125 42 1 0 5.278719 8.256722 4.810847 43 1 0 5.595400 6.522628 5.016243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245772 0.000000 3 F 5.951946 5.292156 0.000000 4 O 2.845865 4.923751 4.201596 0.000000 5 H 3.744499 5.126946 4.313132 0.981535 0.000000 6 N 7.596798 7.041683 4.061661 4.797170 4.075634 7 N 5.585353 6.055322 4.040819 2.739849 1.910382 8 N 5.634130 6.204304 2.977275 2.938875 2.485833 9 N 2.562884 5.662760 5.325715 4.204148 5.167984 10 N 9.352174 11.780923 12.254542 11.749487 12.726770 11 C 6.837272 6.570044 4.512795 4.002309 3.132786 12 C 6.900962 6.794396 3.014714 4.231925 3.728379 13 C 4.671499 6.139896 2.757958 2.414678 2.476547 14 C 3.356388 4.910937 2.959371 1.379088 1.913834 15 C 3.719716 3.692192 2.415598 2.485965 2.958848 16 C 3.617533 2.337401 3.602832 2.807139 3.190250 17 C 4.739061 1.344647 3.988955 4.125444 4.396752 18 C 5.669016 2.401965 3.558818 5.043824 5.341551 19 C 5.855288 3.583222 2.339830 4.857228 5.126070 20 C 5.130123 4.058353 1.353601 3.791069 4.065858 21 C 2.869496 4.873880 3.238244 2.400704 3.214716 22 C 1.743802 5.046005 4.663255 2.909003 3.875531 23 C 1.714972 6.074368 7.058859 4.514525 5.441505 24 C 2.543193 6.206867 6.650237 4.946344 5.920676 25 C 3.989221 7.223625 7.696416 6.400977 7.377684 26 C 4.705709 8.068449 9.029877 7.372753 8.335959 27 C 6.079568 9.154450 10.069637 8.703396 9.673070 28 C 6.767535 9.480161 9.958373 9.170685 10.148287 29 C 6.299396 8.779739 8.773016 8.418654 9.386733 30 C 4.984026 7.641788 7.563977 7.034985 8.002535 31 C 8.197073 10.736745 11.212914 10.596756 11.574226 32 H 7.352395 6.862051 5.487153 4.584144 3.633262 33 H 7.406490 7.252931 2.737500 4.923424 4.573390 34 H 3.017613 2.587236 4.482340 2.439893 2.839513 35 H 6.318929 2.661237 4.490209 6.026298 6.368702 36 H 3.733847 5.619409 3.029016 3.327192 4.060500 37 H 2.444684 6.689570 8.096049 5.282428 6.154305 38 H 4.431527 8.051438 9.368705 7.234344 8.165403 39 H 6.775468 9.895668 11.082349 9.497829 10.454984 40 H 7.123142 9.273401 8.913397 9.030820 9.980999 41 H 4.918525 7.250802 6.642678 6.581286 7.521454 42 H 5.267527 6.497722 2.223946 3.351865 3.512624 43 H 4.666357 6.967069 3.798581 2.601307 2.690491 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197847 6.630632 6.149571 0.000000 10 N 15.698892 14.237254 13.664986 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830981 15.431864 12 C 1.321300 2.197955 1.339581 7.200878 14.602692 13 C 3.608950 2.433212 1.453655 4.892207 12.323613 14 C 4.483204 2.890356 2.442525 3.774904 11.368313 15 C 4.964652 3.795939 3.315074 3.604335 10.971937 16 C 5.587304 4.289877 4.231860 4.024698 11.128822 17 C 6.168419 5.236119 5.156158 4.838969 11.391478 18 C 6.432276 5.899464 5.522309 5.126715 11.275020 19 C 5.688639 5.399935 4.754822 5.073090 11.463807 20 C 4.802675 4.316096 3.553935 4.522386 11.463285 21 C 5.793029 4.353299 3.768814 2.409290 9.945568 22 C 7.090699 5.402215 5.044678 1.299104 8.870258 23 C 9.187271 7.247391 7.169110 2.303199 7.766203 24 C 9.310107 7.570339 7.251756 1.377652 6.860300 25 C 10.641170 8.983544 8.579160 2.458619 5.385856 26 C 11.817346 10.044930 9.752037 3.743088 4.826390 27 C 13.052275 11.344965 10.983824 4.878465 3.505831 28 C 13.232921 11.694418 11.182810 5.072183 2.591206 29 C 12.202575 10.805754 10.184519 4.219944 3.506286 30 C 10.875456 9.433793 8.845822 2.835791 4.827462 31 C 14.591942 13.098994 12.550722 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589244 16.196321 33 H 2.149183 3.226975 2.128954 7.345730 14.520879 34 H 5.902452 4.280902 4.497680 4.101888 11.203565 35 H 7.464388 6.980973 6.605616 5.585787 11.055571 36 H 6.046561 4.896465 4.044341 2.566713 9.704537 37 H 10.040477 8.017352 8.055466 3.346268 7.734421 38 H 11.857258 9.960686 9.809661 4.102906 5.626907 39 H 13.960185 12.182591 11.890662 5.843230 3.488302 40 H 12.521770 11.278950 10.552413 4.848543 3.489129 41 H 10.100681 8.806560 8.111325 2.457392 5.644127 42 H 3.934453 3.309116 2.068717 4.954257 12.123363 43 H 4.151323 2.778070 2.083239 5.079043 12.379930 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481926 2.538638 0.000000 14 C 4.070896 3.611982 1.516217 0.000000 15 C 4.720519 4.144233 2.695929 1.567984 0.000000 16 C 5.116281 5.057340 3.898179 2.589652 1.478400 17 C 5.834428 5.739495 4.984157 3.819870 2.449525 18 C 6.397227 5.871712 5.300961 4.368273 2.816590 19 C 5.874431 4.961619 4.502955 3.884548 2.437620 20 C 4.942449 3.921784 3.176037 2.672440 1.468761 21 C 5.500305 4.800129 2.594259 1.467374 1.580378 22 C 6.623023 6.177010 3.871081 2.617121 2.687375 23 C 8.502917 8.397736 6.064533 4.789396 4.902353 24 C 8.808776 8.382800 6.024592 4.833290 4.740820 25 C 10.211183 9.655210 7.301347 6.185114 5.972737 26 C 11.292240 10.882433 8.499354 7.339256 7.181444 27 C 12.584902 12.072726 9.697261 8.585147 8.355017 28 C 12.902938 12.175657 9.859240 8.844170 8.507661 29 C 11.977601 11.100277 8.855085 7.920845 7.522680 30 C 10.613672 9.797230 7.528440 6.552865 6.197533 31 C 14.299400 13.510968 11.215690 10.236603 9.863055 32 H 1.080589 3.137188 4.464567 4.892117 5.500406 33 H 3.150956 1.079889 2.879945 4.054626 4.431503 34 H 5.195487 5.483842 4.174844 2.766731 2.218505 35 H 7.453132 6.918806 6.345327 5.377941 3.813677 36 H 5.973244 4.902681 2.750856 2.174935 2.208852 37 H 9.268186 9.315238 7.001965 5.728550 5.882071 38 H 11.217608 11.003684 8.618569 7.404151 7.350110 39 H 13.432606 13.013963 10.621292 9.482140 9.287260 40 H 12.407928 11.373734 9.223735 8.393305 7.924285 41 H 9.942472 8.981387 6.797535 5.919189 5.502531 42 H 4.148706 2.668296 1.085134 2.174779 2.907748 43 H 3.892969 3.180757 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344238 0.000000 18 C 2.411879 1.446141 0.000000 19 C 2.772564 2.378438 1.349006 0.000000 20 C 2.436824 2.723939 2.345387 1.333446 0.000000 21 C 2.638998 3.742992 4.083559 3.662190 2.647697 22 C 3.118528 4.179448 4.711546 4.633941 3.879999 23 C 4.785106 5.670599 6.419870 6.697465 6.157719 24 C 4.862018 5.630220 6.080610 6.236747 5.774420 25 C 6.107266 6.701702 6.966550 7.141342 6.828273 26 C 7.154989 7.721487 8.096293 8.395808 8.118204 27 C 8.359973 8.825205 9.067488 9.361572 9.174531 28 C 8.658084 9.038424 9.058816 9.245258 9.130499 29 C 7.822512 8.191505 8.070481 8.128100 8.011347 30 C 6.521104 6.991153 6.966635 7.000706 6.782348 31 C 10.017558 10.326208 10.263274 10.451536 10.406070 32 H 5.663719 6.312874 7.000940 6.629900 5.798582 33 H 5.513554 6.102984 5.986154 4.899022 3.914104 34 H 1.081342 2.108003 3.394889 3.853740 3.427199 35 H 3.307615 2.181855 1.088657 2.160202 3.324110 36 H 3.477845 4.397165 4.403681 3.725827 2.718625 37 H 5.620935 6.456264 7.292677 7.671446 7.171161 38 H 7.190087 7.817181 8.373490 8.753985 8.426256 39 H 9.207077 9.664505 9.977500 10.338903 10.161284 40 H 8.326582 8.617490 8.319821 8.282375 8.232024 41 H 5.995529 6.454982 6.287563 6.172074 5.937218 42 H 4.304650 5.236400 5.258220 4.251640 2.951454 43 H 4.680549 5.870345 6.284349 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283178 5.975518 4.405998 3.776838 2.419854 28 C 7.447337 6.306966 5.211373 4.269112 2.794650 29 C 6.478525 5.512633 4.953627 3.762258 2.420058 30 C 5.120029 4.128586 3.772886 2.484439 1.398628 31 C 8.822946 7.722898 6.621440 5.702782 4.228332 32 H 6.331522 7.342506 9.050893 9.478836 10.911700 33 H 5.010694 6.458489 8.787001 8.609265 9.786037 34 H 2.952390 3.073177 4.322047 4.697074 6.031801 35 H 4.930171 5.374202 6.847944 6.425693 7.132425 36 H 1.084756 2.125567 4.475301 3.907852 4.939750 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724091 2.737089 2.160561 39 H 8.228583 6.869501 5.064283 4.650165 3.402000 40 H 6.932061 6.144216 5.894671 4.629252 3.402384 41 H 4.457879 3.726132 4.039133 2.673899 2.143534 42 H 2.759947 4.148503 6.475223 6.207025 7.351414 43 H 3.058078 4.073728 6.035756 6.087733 7.361547 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433682 2.452539 3.717616 32 H 11.926159 13.247702 13.643737 12.776357 11.401932 33 H 11.074117 12.194464 12.175060 11.023359 9.775616 34 H 6.937173 8.214155 8.682748 7.986852 6.666700 35 H 8.197565 9.055986 8.980184 8.023995 7.046128 36 H 6.270650 7.329700 7.304772 6.205582 4.916430 37 H 2.911666 4.247243 5.289121 5.314835 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144392 1.083716 2.155258 3.402930 3.867032 40 H 3.867357 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631887 9.740229 9.747586 8.640782 7.374764 43 H 8.487626 9.693482 9.917303 8.980462 7.666590 31 32 33 34 35 31 C 0.000000 32 H 15.054412 0.000000 33 H 13.461852 4.166399 0.000000 34 H 10.073043 5.610094 6.085664 0.000000 35 H 10.098989 8.023010 6.978784 4.187788 0.000000 36 H 8.618841 6.900894 4.882271 3.961433 5.184876 37 H 6.628396 9.737025 9.759630 5.032270 7.665595 38 H 4.579111 11.772885 11.295702 6.812653 8.525470 39 H 2.673605 14.052537 13.176726 8.981655 9.940947 40 H 2.673769 13.255221 11.196400 8.610134 8.217854 41 H 4.593547 10.782951 8.885387 6.287735 6.416926 42 H 11.050119 5.198661 2.576492 4.789630 6.248936 43 H 11.272740 4.796774 3.545922 4.768901 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545746 0.000000 38 H 6.634012 2.243058 0.000000 39 H 8.333274 4.693603 2.450813 0.000000 40 H 6.514189 6.336645 4.950915 4.297953 0.000000 41 H 4.097724 4.789947 4.289929 4.949505 2.475368 42 H 2.495266 7.476718 8.882231 10.717148 8.887293 43 H 3.194467 6.906365 8.551371 10.578036 9.394683 41 42 43 41 H 0.000000 42 H 6.536295 0.000000 43 H 7.010280 1.774698 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): 0.3202102 0.0637645 0.0616382 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 2859.4085621845 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000020 0.000008 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 755. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1849 1224. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2670. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2753 1236. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 A.U. after 4 cycles NFock= 4 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 -0.000000966 0.000000165 -0.000000485 2 9 0.000000648 0.000001929 -0.000000463 3 9 0.000001235 -0.000000152 0.000000688 4 8 -0.000000609 0.000000053 -0.000000062 5 1 -0.000000329 0.000000111 -0.000000255 6 7 0.000000790 -0.000000191 0.000000455 7 7 0.000000149 -0.000000081 0.000000025 8 7 0.000000363 -0.000000421 0.000000284 9 7 -0.000000287 -0.000000253 -0.000000081 10 7 -0.000000687 -0.000000549 -0.000000122 11 6 0.000000299 0.000000030 0.000000110 12 6 0.000000979 -0.000000406 0.000000769 13 6 0.000000334 -0.000000692 0.000000424 14 6 0.000000135 -0.000000226 -0.000000026 15 6 0.000000580 0.000000289 0.000000018 16 6 0.000000348 0.000000817 -0.000000207 17 6 0.000000631 0.000001578 -0.000000169 18 6 0.000001233 0.000001057 0.000000117 19 6 0.000001540 0.000000785 0.000000421 20 6 0.000001264 0.000000408 0.000000395 21 6 0.000000033 -0.000000314 0.000000304 22 6 -0.000000269 -0.000000068 -0.000000147 23 6 -0.000001213 0.000000002 -0.000000498 24 6 -0.000000693 -0.000000171 -0.000000313 25 6 -0.000000727 -0.000000263 -0.000000215 26 6 -0.000001181 -0.000000150 -0.000000420 27 6 -0.000001154 -0.000000281 -0.000000570 28 6 -0.000000689 -0.000000387 -0.000000210 29 6 -0.000000207 -0.000000534 0.000000024 30 6 -0.000000228 -0.000000305 0.000000096 31 6 -0.000000640 -0.000000495 -0.000000033 32 1 0.000000193 0.000000330 -0.000000053 33 1 0.000001247 -0.000000624 0.000000815 34 1 -0.000000092 0.000000910 -0.000000402 35 1 0.000001536 0.000001610 0.000000094 36 1 0.000000399 -0.000000573 0.000000348 37 1 -0.000001593 0.000000161 -0.000000817 38 1 -0.000001561 0.000000028 -0.000000745 39 1 -0.000001535 -0.000000148 -0.000000671 40 1 0.000000147 -0.000000628 0.000000318 41 1 0.000000106 -0.000000489 0.000000280 42 1 0.000000606 -0.000000876 0.000000620 43 1 -0.000000136 -0.000000985 0.000000359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001929 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000179 RMS 0.000000052 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 25 26 28 39 52 DE= 5.91D-12 DEPred=-2.37D-11 R=-2.49D-01 Trust test=-2.49D-01 RLast= 5.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 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 1 0 1 0 Eigenvalues --- 0.00044 0.00190 0.00237 0.00364 0.00922 Eigenvalues --- 0.01211 0.01508 0.01546 0.01609 0.01834 Eigenvalues --- 0.01856 0.01939 0.01998 0.02031 0.02105 Eigenvalues --- 0.02124 0.02152 0.02171 0.02189 0.02218 Eigenvalues --- 0.02232 0.02239 0.02269 0.02308 0.02388 Eigenvalues --- 0.02462 0.02550 0.02593 0.02615 0.02773 Eigenvalues --- 0.03112 0.03742 0.04159 0.05291 0.05607 Eigenvalues --- 0.05699 0.05872 0.06493 0.06590 0.07513 Eigenvalues --- 0.07746 0.08546 0.09162 0.10046 0.12496 Eigenvalues --- 0.13088 0.14224 0.15707 0.15877 0.15946 Eigenvalues --- 0.15993 0.16000 0.16003 0.16014 0.16146 Eigenvalues --- 0.16534 0.17762 0.20000 0.20196 0.21267 Eigenvalues --- 0.22005 0.22373 0.22855 0.22906 0.23980 Eigenvalues --- 0.24078 0.24308 0.24384 0.24623 0.24990 Eigenvalues --- 0.25137 0.25841 0.26028 0.26786 0.27991 Eigenvalues --- 0.29209 0.29838 0.30597 0.31935 0.32265 Eigenvalues --- 0.33174 0.34186 0.34427 0.34911 0.35046 Eigenvalues --- 0.35154 0.35301 0.35382 0.35432 0.35464 Eigenvalues --- 0.35477 0.35630 0.35661 0.35848 0.35890 Eigenvalues --- 0.36010 0.36276 0.36775 0.40431 0.42252 Eigenvalues --- 0.42754 0.43379 0.43536 0.46040 0.46350 Eigenvalues --- 0.46942 0.47893 0.48296 0.49128 0.49655 Eigenvalues --- 0.50819 0.51733 0.51940 0.53061 0.53718 Eigenvalues --- 0.54496 0.56186 0.57055 0.58858 0.60773 Eigenvalues --- 0.65041 0.67390 1.34564 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-5.21292607D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65238 0.34762 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000631 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.24083 0.00000 0.00000 0.00000 0.00000 3.24083 R3 2.54101 -0.00000 0.00000 0.00000 0.00000 2.54101 R4 2.55794 -0.00000 0.00000 -0.00000 -0.00000 2.55794 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60610 -0.00000 -0.00000 0.00000 0.00000 2.60610 R7 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 0.00000 0.00000 2.49263 R11 2.53144 -0.00000 -0.00000 -0.00000 -0.00000 2.53144 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 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2.51985 R32 2.79168 -0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 0.00000 0.00000 2.04781 R41 2.64280 0.00000 0.00000 -0.00000 0.00000 2.64280 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 0.00000 -0.00000 -0.00000 2.64082 R44 2.70927 0.00000 0.00000 -0.00000 -0.00000 2.70927 R45 2.61590 -0.00000 -0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 0.00000 0.00000 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3.14184 D1 0.00921 0.00000 -0.00000 0.00000 -0.00000 0.00921 D2 3.12518 0.00000 0.00000 0.00000 0.00000 3.12518 D3 -0.00784 0.00000 0.00000 -0.00000 0.00000 -0.00784 D4 3.14003 -0.00000 -0.00000 -0.00000 -0.00000 3.14003 D5 -0.81324 0.00000 0.00000 0.00000 0.00000 -0.81324 D6 1.73356 0.00000 0.00000 0.00000 0.00000 1.73356 D7 2.95455 -0.00000 0.00000 0.00000 0.00000 2.95455 D8 -0.00820 0.00000 0.00000 -0.00000 -0.00000 -0.00820 D9 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D10 0.00769 -0.00000 -0.00000 0.00000 -0.00000 0.00769 D11 -3.13187 0.00000 0.00000 -0.00000 0.00000 -3.13187 D12 -0.00009 -0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D13 3.12650 -0.00000 -0.00000 -0.00000 -0.00000 3.12650 D14 0.00525 0.00000 0.00000 0.00000 0.00000 0.00525 D15 -3.13693 0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00506 0.00000 0.00000 -0.00000 0.00000 -0.00506 D17 3.13459 -0.00000 -0.00000 0.00000 -0.00000 3.13459 D18 -3.12954 0.00000 0.00000 0.00000 0.00000 -3.12954 D19 0.01011 0.00000 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0.00000 0.00000 0.00000 -2.52081 D56 0.49078 -0.00000 -0.00000 0.00000 0.00000 0.49078 D57 1.19138 0.00000 0.00000 0.00000 0.00000 1.19138 D58 -2.08022 0.00000 0.00000 0.00000 0.00000 -2.08021 D59 -0.21488 0.00000 0.00000 0.00000 0.00000 -0.21487 D60 -2.56671 0.00000 0.00000 0.00000 0.00000 -2.56671 D61 2.31336 0.00000 -0.00000 -0.00000 -0.00000 2.31336 D62 -0.03848 0.00000 -0.00000 -0.00000 -0.00000 -0.03848 D63 3.13313 0.00000 0.00000 -0.00000 0.00000 3.13313 D64 -0.20401 0.00000 0.00000 0.00000 0.00000 -0.20400 D65 -0.02304 -0.00000 -0.00000 -0.00000 -0.00000 -0.02304 D66 2.92301 -0.00000 -0.00000 0.00000 0.00000 2.92301 D67 -2.84901 -0.00000 -0.00000 0.00000 0.00000 -2.84901 D68 0.46869 -0.00000 -0.00000 0.00000 0.00000 0.46869 D69 0.48420 -0.00000 -0.00000 0.00000 -0.00000 0.48420 D70 -2.48129 -0.00000 -0.00000 0.00000 0.00000 -2.48129 D71 -0.25702 -0.00000 -0.00000 -0.00000 -0.00000 -0.25702 D72 2.69608 -0.00000 -0.00000 -0.00000 -0.00000 2.69608 D73 2.76701 0.00000 0.00000 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D92 -3.14133 -0.00000 0.00000 0.00000 0.00000 -3.14133 D93 -3.14143 -0.00000 -0.00000 0.00000 -0.00000 -3.14143 D94 0.00010 -0.00000 -0.00000 0.00000 -0.00000 0.00010 D95 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D96 -3.14151 0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00023 -0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D98 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D99 3.14121 0.00000 0.00000 -0.00000 0.00000 3.14121 D100 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D101 0.00012 -0.00000 -0.00000 0.00000 -0.00000 0.00012 D102 -3.14127 -0.00000 -0.00000 0.00000 -0.00000 -3.14127 D103 3.14158 0.00000 -0.00000 -0.00000 -0.00000 3.14158 D104 0.00019 -0.00000 -0.00000 0.00000 -0.00000 0.00019 D105 0.00012 0.00000 0.00000 -0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D108 -0.00022 0.00000 0.00000 -0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00005 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=-4.806000D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732971 5.276226 7.319060 2 9 0 -1.124214 7.878399 3.771763 3 9 0 3.834138 9.718476 3.960908 4 8 0 3.139138 5.677431 4.877612 5 1 0 3.376328 5.429710 3.957945 6 7 0 5.318637 7.406515 0.969558 7 7 0 4.495105 6.001972 2.519053 8 7 0 4.997061 7.113102 3.110140 9 7 0 2.016952 7.547549 8.471803 10 7 0 -0.448085 9.374162 15.437747 11 6 0 4.708282 6.228156 1.237149 12 6 0 5.478271 7.936426 2.169368 13 6 0 4.934056 7.260100 4.554970 14 6 0 3.530420 6.987311 5.059259 15 6 0 2.380800 8.044519 4.920486 16 6 0 1.044584 7.520266 4.566433 17 6 0 0.090854 8.347820 4.105424 18 6 0 0.283451 9.778354 4.193765 19 6 0 1.558919 10.217527 4.182560 20 6 0 2.589585 9.395876 4.384293 21 6 0 3.039567 7.615163 6.291352 22 6 0 2.290466 6.927920 7.363236 23 6 0 1.089990 5.482142 8.895544 24 6 0 1.333186 6.743677 9.357341 25 6 0 0.942600 7.293544 10.668631 26 6 0 0.246632 6.522436 11.606419 27 6 0 -0.113171 7.052118 12.832598 28 6 0 0.221123 8.374168 13.142856 29 6 0 0.916108 9.154763 12.215189 30 6 0 1.270784 8.614324 10.991116 31 6 0 -0.149242 8.927512 14.412535 32 1 0 4.413438 5.518999 0.476994 33 1 0 5.925095 8.892319 2.399097 34 1 0 0.837682 6.466682 4.694699 35 1 0 -0.579350 10.398580 4.430548 36 1 0 3.646616 8.420330 6.691221 37 1 0 0.580408 4.667296 9.387220 38 1 0 -0.020278 5.496193 11.383068 39 1 0 -0.652114 6.446665 13.551908 40 1 0 1.175027 10.179329 12.455930 41 1 0 1.809058 9.212600 10.267121 42 1 0 5.278721 8.256719 4.810844 43 1 0 5.595401 6.522626 5.016239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245772 0.000000 3 F 5.951947 5.292156 0.000000 4 O 2.845864 4.923752 4.201597 0.000000 5 H 3.744499 5.126950 4.313132 0.981535 0.000000 6 N 7.596797 7.041687 4.061659 4.797169 4.075633 7 N 5.585353 6.055329 4.040820 2.739850 1.910382 8 N 5.634129 6.204308 2.977276 2.938875 2.485832 9 N 2.562884 5.662753 5.325717 4.204147 5.167984 10 N 9.352174 11.780902 12.254543 11.749487 12.726770 11 C 6.837272 6.570051 4.512795 4.002309 3.132786 12 C 6.900961 6.794398 3.014712 4.231925 3.728378 13 C 4.671499 6.139897 2.757960 2.414678 2.476547 14 C 3.356388 4.910938 2.959371 1.379088 1.913834 15 C 3.719716 3.692192 2.415598 2.485964 2.958849 16 C 3.617534 2.337401 3.602831 2.807139 3.190252 17 C 4.739061 1.344647 3.988954 4.125444 4.396755 18 C 5.669015 2.401965 3.558818 5.043824 5.341554 19 C 5.855287 3.583221 2.339830 4.857227 5.126072 20 C 5.130124 4.058354 1.353601 3.791069 4.065859 21 C 2.869496 4.873879 3.238246 2.400704 3.214716 22 C 1.743802 5.046002 4.663257 2.909003 3.875531 23 C 1.714972 6.074363 7.058861 4.514524 5.441505 24 C 2.543192 6.206858 6.650239 4.946344 5.920676 25 C 3.989221 7.223612 7.696418 6.400977 7.377684 26 C 4.705708 8.068438 9.029879 7.372752 8.335958 27 C 6.079567 9.154436 10.069638 8.703396 9.673070 28 C 6.767535 9.480143 9.958374 9.170685 10.148287 29 C 6.299396 8.779719 8.773017 8.418654 9.386734 30 C 4.984026 7.641771 7.563978 7.034986 8.002536 31 C 8.197073 10.736724 11.212915 10.596756 11.574226 32 H 7.352395 6.862060 5.487153 4.584144 3.633262 33 H 7.406489 7.252931 2.737497 4.923424 4.573389 34 H 3.017615 2.587236 4.482339 2.439892 2.839514 35 H 6.318927 2.661238 4.490210 6.026298 6.368705 36 H 3.733847 5.619407 3.029019 3.327192 4.060500 37 H 2.444684 6.689565 8.096051 5.282427 6.154304 38 H 4.431527 8.051432 9.368706 7.234343 8.165403 39 H 6.775467 9.895655 11.082351 9.497828 10.454983 40 H 7.123142 9.273379 8.913398 9.030821 9.981000 41 H 4.918525 7.250783 6.642679 6.581287 7.521455 42 H 5.267527 6.497723 2.223948 3.351866 3.512623 43 H 4.666355 6.967071 3.798583 2.601308 2.690490 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197847 6.630633 6.149572 0.000000 10 N 15.698892 14.237256 13.664989 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830981 15.431864 12 C 1.321300 2.197955 1.339581 7.200878 14.602693 13 C 3.608950 2.433212 1.453655 4.892209 12.323617 14 C 4.483203 2.890357 2.442525 3.774905 11.368314 15 C 4.964652 3.795941 3.315074 3.604333 10.971933 16 C 5.587305 4.289881 4.231861 4.024694 11.128812 17 C 6.168422 5.236126 5.156161 4.838962 11.391461 18 C 6.432280 5.899471 5.522312 5.126707 11.275001 19 C 5.688642 5.399940 4.754825 5.073084 11.463794 20 C 4.802676 4.316099 3.553937 4.522384 11.463279 21 C 5.793029 4.353300 3.768814 2.409290 9.945569 22 C 7.090698 5.402215 5.044679 1.299104 8.870258 23 C 9.187270 7.247391 7.169111 2.303199 7.766203 24 C 9.310106 7.570340 7.251757 1.377652 6.860300 25 C 10.641170 8.983545 8.579162 2.458619 5.385855 26 C 11.817346 10.044931 9.752037 3.743088 4.826390 27 C 13.052275 11.344966 10.983825 4.878465 3.505831 28 C 13.232921 11.694419 11.182812 5.072183 2.591206 29 C 12.202575 10.805756 10.184522 4.219944 3.506286 30 C 10.875456 9.433795 8.845824 2.835792 4.827462 31 C 14.591942 13.098995 12.550724 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589245 16.196321 33 H 2.149183 3.226976 2.128954 7.345730 14.520881 34 H 5.902451 4.280904 4.497680 4.101886 11.203558 35 H 7.464393 6.980980 6.605620 5.585776 11.055545 36 H 6.046561 4.896466 4.044341 2.566714 9.704540 37 H 10.040477 8.017352 8.055466 3.346268 7.734421 38 H 11.857257 9.960686 9.809660 4.102906 5.626907 39 H 13.960184 12.182591 11.890663 5.843230 3.488302 40 H 12.521771 11.278953 10.552417 4.848543 3.489129 41 H 10.100681 8.806563 8.111328 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954259 12.123368 43 H 4.151323 2.778069 2.083239 5.079044 12.379936 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070897 3.611982 1.516217 0.000000 15 C 4.720520 4.144232 2.695929 1.567984 0.000000 16 C 5.116283 5.057340 3.898180 2.589653 1.478400 17 C 5.834434 5.739497 4.984158 3.819870 2.449525 18 C 6.397234 5.871715 5.300962 4.368273 2.816590 19 C 5.874436 4.961621 4.502956 3.884548 2.437619 20 C 4.942452 3.921784 3.176037 2.672440 1.468762 21 C 5.500305 4.800129 2.594259 1.467374 1.580378 22 C 6.623024 6.177010 3.871082 2.617121 2.687375 23 C 8.502917 8.397736 6.064534 4.789397 4.902352 24 C 8.808776 8.382800 6.024593 4.833291 4.740819 25 C 10.211183 9.655210 7.301349 6.185115 5.972735 26 C 11.292240 10.882433 8.499355 7.339256 7.181443 27 C 12.584902 12.072726 9.697262 8.585148 8.355015 28 C 12.902938 12.175658 9.859243 8.844171 8.507658 29 C 11.977602 11.100279 8.855089 7.920846 7.522676 30 C 10.613673 9.797231 7.528444 6.552866 6.197529 31 C 14.299400 13.510969 11.215694 10.236604 9.863052 32 H 1.080589 3.137188 4.464567 4.892118 5.500408 33 H 3.150956 1.079889 2.879945 4.054625 4.431500 34 H 5.195487 5.483841 4.174844 2.766731 2.218505 35 H 7.453139 6.918809 6.345328 5.377941 3.813677 36 H 5.973245 4.902680 2.750855 2.174935 2.208852 37 H 9.268186 9.315238 7.001966 5.728550 5.882071 38 H 11.217608 11.003683 8.618568 7.404151 7.350110 39 H 13.432605 13.013963 10.621294 9.482140 9.287258 40 H 12.407929 11.373736 9.223740 8.393306 7.924281 41 H 9.942474 8.981389 6.797539 5.919191 5.502528 42 H 4.148706 2.668296 1.085134 2.174779 2.907748 43 H 3.892969 3.180758 1.092710 2.117057 3.557947 16 17 18 19 20 16 C 0.000000 17 C 1.344238 0.000000 18 C 2.411879 1.446141 0.000000 19 C 2.772564 2.378438 1.349006 0.000000 20 C 2.436824 2.723940 2.345388 1.333446 0.000000 21 C 2.638998 3.742991 4.083557 3.662188 2.647697 22 C 3.118527 4.179445 4.711542 4.633938 3.879998 23 C 4.785104 5.670595 6.419865 6.697461 6.157718 24 C 4.862014 5.630213 6.080602 6.236742 5.774418 25 C 6.107261 6.701691 6.966538 7.141334 6.828270 26 C 7.154985 7.721478 8.096283 8.395801 8.118202 27 C 8.359968 8.825194 9.067476 9.361563 9.174528 28 C 8.658076 9.038409 9.058800 9.245246 9.130495 29 C 7.822503 8.191489 8.070462 8.128087 8.011342 30 C 6.521096 6.991139 6.966619 7.000694 6.782343 31 C 10.017550 10.326192 10.263256 10.451524 10.406065 32 H 5.663723 6.312881 7.000949 6.629906 5.798586 33 H 5.513552 6.102983 5.986154 4.899021 3.914102 34 H 1.081342 2.108004 3.394890 3.853739 3.427199 35 H 3.307615 2.181855 1.088657 2.160202 3.324110 36 H 3.477845 4.397164 4.403679 3.725825 2.718625 37 H 5.620933 6.456260 7.292672 7.671443 7.171161 38 H 7.190085 7.817176 8.373484 8.753981 8.426255 39 H 9.207072 9.664495 9.977489 10.338896 10.161282 40 H 8.326572 8.617471 8.319799 8.282360 8.232017 41 H 5.995520 6.454966 6.287544 6.172061 5.937212 42 H 4.304650 5.236400 5.258220 4.251639 2.951454 43 H 4.680550 5.870346 6.284349 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447337 6.306966 5.211372 4.269111 2.794650 29 C 6.478525 5.512634 4.953627 3.762258 2.420057 30 C 5.120030 4.128586 3.772886 2.484439 1.398628 31 C 8.822947 7.722898 6.621439 5.702782 4.228332 32 H 6.331523 7.342507 9.050893 9.478837 10.911700 33 H 5.010693 6.458488 8.787001 8.609265 9.786038 34 H 2.952391 3.073177 4.322046 4.697071 6.031797 35 H 4.930169 5.374196 6.847937 6.425682 7.132409 36 H 1.084756 2.125567 4.475302 3.907853 4.939751 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228583 6.869501 5.064283 4.650165 3.402000 40 H 6.932062 6.144216 5.894671 4.629253 3.402384 41 H 4.457880 3.726132 4.039133 2.673899 2.143534 42 H 2.759947 4.148504 6.475224 6.207027 7.351417 43 H 3.058078 4.073728 6.035756 6.087735 7.361550 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716906 2.452469 1.433682 2.452539 3.717616 32 H 11.926159 13.247702 13.643737 12.776358 11.401933 33 H 11.074117 12.194464 12.175062 11.023361 9.775617 34 H 6.937170 8.214150 8.682742 7.986845 6.666694 35 H 8.197552 9.055969 8.980162 8.023970 7.046106 36 H 6.270651 7.329702 7.304774 6.205585 4.916433 37 H 2.911666 4.247242 5.289121 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631889 9.740232 9.747590 8.640787 7.374768 43 H 8.487627 9.693485 9.917308 8.980469 7.666595 31 32 33 34 35 31 C 0.000000 32 H 15.054412 0.000000 33 H 13.461854 4.166399 0.000000 34 H 10.073036 5.610096 6.085662 0.000000 35 H 10.098965 8.023019 6.978784 4.187789 0.000000 36 H 8.618844 6.900895 4.882271 3.961433 5.184872 37 H 6.628396 9.737024 9.759629 5.032269 7.665588 38 H 4.579111 11.772885 11.295702 6.812652 8.525461 39 H 2.673605 14.052536 13.176726 8.981651 9.940932 40 H 2.673769 13.255221 11.196402 8.610126 8.217826 41 H 4.593547 10.782953 8.885389 6.287728 6.416901 42 H 11.050123 5.198661 2.576492 4.789630 6.248935 43 H 11.272746 4.796774 3.545924 4.768901 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634012 2.243057 0.000000 39 H 8.333275 4.693602 2.450813 0.000000 40 H 6.514193 6.336645 4.950915 4.297953 0.000000 41 H 4.097728 4.789948 4.289929 4.949505 2.475368 42 H 2.495266 7.476719 8.882231 10.717151 8.887299 43 H 3.194466 6.906366 8.551371 10.578038 9.394690 41 42 43 41 H 0.000000 42 H 6.536301 0.000000 43 H 7.010287 1.774698 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): 0.3202105 0.0637646 0.0616382 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 2859.4087189987 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2656 579. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 545. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1177 245. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 A.U. after 2 cycles NFock= 2 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 -0.000001011 0.000000091 -0.000000504 2 9 0.000000795 0.000001958 -0.000000431 3 9 0.000001192 -0.000000154 0.000000768 4 8 -0.000000465 0.000000001 -0.000000200 5 1 -0.000000387 0.000000070 -0.000000231 6 7 0.000000899 -0.000000141 0.000000332 7 7 0.000000108 0.000000059 0.000000130 8 7 0.000000311 -0.000000534 0.000000327 9 7 -0.000000236 -0.000000225 -0.000000033 10 7 -0.000000636 -0.000000561 -0.000000059 11 6 0.000000336 0.000000031 0.000000220 12 6 0.000000913 -0.000000488 0.000000745 13 6 0.000000274 -0.000000659 0.000000301 14 6 0.000000132 -0.000000252 0.000000097 15 6 0.000000634 0.000000453 0.000000144 16 6 0.000000280 0.000000877 -0.000000180 17 6 0.000000487 0.000001495 -0.000000288 18 6 0.000001312 0.000001108 0.000000120 19 6 0.000001534 0.000000765 0.000000400 20 6 0.000001253 0.000000359 0.000000320 21 6 0.000000100 -0.000000283 0.000000202 22 6 -0.000000356 -0.000000127 -0.000000102 23 6 -0.000001158 0.000000052 -0.000000575 24 6 -0.000000754 -0.000000169 -0.000000312 25 6 -0.000000729 -0.000000221 -0.000000234 26 6 -0.000001218 -0.000000127 -0.000000487 27 6 -0.000001170 -0.000000212 -0.000000497 28 6 -0.000000683 -0.000000398 -0.000000152 29 6 -0.000000197 -0.000000522 0.000000102 30 6 -0.000000220 -0.000000389 0.000000075 31 6 -0.000000665 -0.000000516 -0.000000143 32 1 0.000000192 0.000000316 -0.000000058 33 1 0.000001263 -0.000000614 0.000000841 34 1 -0.000000105 0.000000873 -0.000000396 35 1 0.000001537 0.000001587 0.000000055 36 1 0.000000369 -0.000000551 0.000000383 37 1 -0.000001574 0.000000173 -0.000000817 38 1 -0.000001575 0.000000043 -0.000000759 39 1 -0.000001536 -0.000000125 -0.000000679 40 1 0.000000171 -0.000000668 0.000000336 41 1 0.000000127 -0.000000503 0.000000256 42 1 0.000000589 -0.000000864 0.000000630 43 1 -0.000000134 -0.000001007 0.000000355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001958 RMS 0.000000656 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 0.000000038 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 25 26 28 39 53 DE= -4.14D-11 DEPred=-4.81D-12 R= 8.61D+00 Trust test= 8.61D+00 RLast= 1.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 0 ITU= -1 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 1 0 1 0 Eigenvalues --- 0.00058 0.00172 0.00323 0.00473 0.00913 Eigenvalues --- 0.01153 0.01448 0.01539 0.01611 0.01825 Eigenvalues --- 0.01854 0.01906 0.01964 0.02039 0.02069 Eigenvalues --- 0.02123 0.02164 0.02170 0.02182 0.02208 Eigenvalues --- 0.02226 0.02234 0.02271 0.02318 0.02385 Eigenvalues --- 0.02462 0.02535 0.02585 0.02603 0.02803 Eigenvalues --- 0.02823 0.03718 0.04196 0.05276 0.05575 Eigenvalues --- 0.05713 0.05877 0.06484 0.06628 0.07521 Eigenvalues --- 0.07727 0.08414 0.09155 0.09956 0.12407 Eigenvalues --- 0.12887 0.14263 0.15648 0.15878 0.15937 Eigenvalues --- 0.15986 0.16000 0.16004 0.16013 0.16154 Eigenvalues --- 0.16487 0.17731 0.19794 0.20200 0.21259 Eigenvalues --- 0.21997 0.22265 0.22864 0.22914 0.23977 Eigenvalues --- 0.24027 0.24243 0.24392 0.24699 0.24983 Eigenvalues --- 0.25125 0.25828 0.26076 0.26721 0.27768 Eigenvalues --- 0.29067 0.29832 0.30384 0.31920 0.32289 Eigenvalues --- 0.33186 0.34133 0.34393 0.34927 0.35067 Eigenvalues --- 0.35197 0.35290 0.35392 0.35436 0.35451 Eigenvalues --- 0.35476 0.35610 0.35634 0.35868 0.35916 Eigenvalues --- 0.36006 0.36273 0.36863 0.40404 0.42251 Eigenvalues --- 0.42748 0.43023 0.43864 0.46002 0.46263 Eigenvalues --- 0.46920 0.47868 0.48193 0.49082 0.49434 Eigenvalues --- 0.50825 0.51303 0.51991 0.53097 0.53794 Eigenvalues --- 0.54598 0.56093 0.57056 0.58808 0.60819 Eigenvalues --- 0.65036 0.67639 1.32720 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-2.61501187D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32880 0.67120 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001550 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.24083 -0.00000 -0.00000 0.00000 0.00000 3.24083 R3 2.54101 -0.00000 -0.00000 0.00000 0.00000 2.54101 R4 2.55794 -0.00000 0.00000 -0.00000 -0.00000 2.55794 R5 1.85483 0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60610 -0.00000 -0.00000 -0.00000 -0.00000 2.60610 R7 2.55824 0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49689 0.00000 -0.00000 0.00000 0.00000 2.49689 R9 2.56053 -0.00000 -0.00000 0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 0.00000 0.00000 2.49263 R11 2.53144 -0.00000 0.00000 -0.00000 -0.00000 2.53144 R12 2.74701 -0.00000 -0.00000 0.00000 0.00000 2.74701 R13 2.45495 -0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60338 0.00000 -0.00000 0.00000 0.00000 2.60338 R15 2.18740 0.00000 -0.00000 0.00000 0.00000 2.18740 R16 2.04202 0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86523 -0.00000 -0.00000 0.00000 0.00000 2.86524 R19 2.05061 -0.00000 -0.00000 -0.00000 -0.00000 2.05061 R20 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96306 -0.00000 0.00000 0.00000 0.00000 2.96306 R22 2.77293 0.00000 -0.00000 -0.00000 -0.00000 2.77293 R23 2.79377 0.00000 -0.00000 -0.00000 -0.00000 2.79377 R24 2.77556 -0.00000 -0.00000 -0.00000 -0.00000 2.77556 R25 2.98648 0.00000 -0.00000 0.00000 0.00000 2.98648 R26 2.54024 0.00000 -0.00000 0.00000 0.00000 2.54024 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73281 -0.00000 0.00000 -0.00000 -0.00000 2.73281 R29 2.54925 0.00000 0.00000 0.00000 0.00000 2.54925 R30 2.05726 -0.00000 -0.00000 0.00000 0.00000 2.05726 R31 2.51985 -0.00000 0.00000 0.00000 0.00000 2.51985 R32 2.79168 0.00000 0.00000 -0.00000 0.00000 2.79168 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 0.00000 0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 -0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 -0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R41 2.64280 0.00000 -0.00000 0.00000 0.00000 2.64280 R42 2.04793 -0.00000 -0.00000 0.00000 0.00000 2.04793 R43 2.64082 -0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70927 -0.00000 0.00000 0.00000 0.00000 2.70927 R45 2.61590 -0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 -0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04566 0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 0.00000 -0.00000 0.00000 0.00000 1.55364 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 -0.00000 -0.00000 0.00000 0.00000 1.79679 A4 1.79616 0.00000 -0.00000 0.00000 0.00000 1.79616 A5 1.90786 0.00000 -0.00000 0.00000 0.00000 1.90786 A6 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28028 -0.00000 0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 -0.00000 -0.00000 -0.00000 -0.00000 1.95486 A9 1.99789 0.00000 0.00000 -0.00000 -0.00000 1.99789 A10 2.15941 -0.00000 0.00000 -0.00000 0.00000 2.15941 A11 2.12589 0.00000 -0.00000 0.00000 0.00000 2.12589 A12 1.92604 0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 -0.00000 0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93105 -0.00000 -0.00000 -0.00000 -0.00000 1.93105 A16 1.88965 0.00000 0.00000 -0.00000 -0.00000 1.88965 A17 1.90190 0.00000 -0.00000 0.00000 0.00000 1.90190 A18 1.96151 0.00000 0.00000 0.00000 0.00000 1.96151 A19 1.87389 -0.00000 -0.00000 0.00000 -0.00000 1.87389 A20 1.90506 -0.00000 0.00000 -0.00000 -0.00000 1.90506 A21 1.97114 0.00000 -0.00000 0.00000 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0.00000 -0.92350 D37 2.85981 0.00000 0.00000 0.00000 0.00000 2.85981 D38 1.55125 -0.00000 0.00000 0.00000 0.00000 1.55126 D39 -0.03816 0.00000 -0.00000 0.00000 0.00000 -0.03816 D40 -2.56369 0.00000 0.00000 0.00000 0.00000 -2.56369 D41 2.45035 -0.00000 -0.00000 0.00000 -0.00000 2.45035 D42 -0.07518 0.00000 0.00000 -0.00000 -0.00000 -0.07518 D43 0.10051 -0.00000 0.00000 -0.00000 -0.00000 0.10051 D44 2.67379 -0.00000 -0.00000 0.00000 0.00000 2.67380 D45 -2.36170 -0.00000 0.00000 -0.00000 -0.00000 -2.36170 D46 0.21158 -0.00000 -0.00000 -0.00000 -0.00000 0.21158 D47 -2.85276 0.00000 0.00000 0.00000 0.00000 -2.85275 D48 0.30328 0.00000 0.00000 0.00000 0.00000 0.30328 D49 -0.25742 0.00000 0.00000 0.00000 0.00000 -0.25741 D50 2.89862 -0.00000 0.00000 0.00000 0.00000 2.89862 D51 2.32168 0.00000 0.00000 0.00000 0.00000 2.32168 D52 -0.80548 0.00000 0.00000 0.00000 0.00001 -0.80547 D53 0.03071 -0.00000 -0.00000 -0.00000 -0.00001 0.03071 D54 3.04230 -0.00000 -0.00000 -0.00000 -0.00000 3.04230 D55 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0.00025 D91 0.00010 0.00000 -0.00000 0.00000 0.00000 0.00010 D92 -3.14133 -0.00000 -0.00000 -0.00000 -0.00000 -3.14133 D93 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00009 D95 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D98 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14121 -0.00000 -0.00000 0.00000 0.00000 3.14121 D100 -0.00026 0.00000 -0.00000 0.00000 0.00000 -0.00026 D101 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D102 -3.14127 0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D104 0.00019 0.00000 0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 0.00000 -0.00000 0.00000 0.00000 0.00013 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 -0.00000 -0.00000 0.00000 0.00000 3.14151 D108 -0.00022 -0.00000 -0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 0.00000 0.00000 3.14148 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.046345D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732995 5.276217 7.319069 2 9 0 -1.124211 7.878402 3.771787 3 9 0 3.834146 9.718474 3.960918 4 8 0 3.139142 5.677427 4.877611 5 1 0 3.376325 5.429709 3.957942 6 7 0 5.318614 7.406525 0.969547 7 7 0 4.495091 6.001976 2.519042 8 7 0 4.997055 7.113102 3.110130 9 7 0 2.016965 7.547545 8.471806 10 7 0 -0.448124 9.374176 15.437727 11 6 0 4.708257 6.228167 1.237138 12 6 0 5.478260 7.936429 2.169359 13 6 0 4.934061 7.260093 4.554962 14 6 0 3.530428 6.987306 5.059260 15 6 0 2.380808 8.044517 4.920494 16 6 0 1.044591 7.520266 4.566448 17 6 0 0.090859 8.347822 4.105442 18 6 0 0.283459 9.778354 4.193781 19 6 0 1.558928 10.217527 4.182572 20 6 0 2.589593 9.395874 4.384302 21 6 0 3.039583 7.615156 6.291356 22 6 0 2.290484 6.927913 7.363242 23 6 0 1.090009 5.482135 8.895551 24 6 0 1.333199 6.743672 9.357344 25 6 0 0.942605 7.293542 10.668631 26 6 0 0.246631 6.522436 11.606416 27 6 0 -0.113183 7.052122 12.832591 28 6 0 0.221107 8.374174 13.142846 29 6 0 0.916098 9.154766 12.215182 30 6 0 1.270784 8.614324 10.991114 31 6 0 -0.149271 8.927522 14.412520 32 1 0 4.413405 5.519015 0.476981 33 1 0 5.925089 8.892320 2.399089 34 1 0 0.837686 6.466682 4.694717 35 1 0 -0.579341 10.398582 4.430564 36 1 0 3.646635 8.420321 6.691223 37 1 0 0.580429 4.667288 9.387227 38 1 0 -0.020276 5.496192 11.383067 39 1 0 -0.652131 6.446670 13.551898 40 1 0 1.175013 10.179334 12.455921 41 1 0 1.809063 9.212598 10.267121 42 1 0 5.278731 8.256710 4.810838 43 1 0 5.595408 6.522615 5.016223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245779 0.000000 3 F 5.951946 5.292158 0.000000 4 O 2.845863 4.923749 4.201596 0.000000 5 H 3.744499 5.126946 4.313132 0.981535 0.000000 6 N 7.596796 7.041676 4.061656 4.797170 4.075634 7 N 5.585352 6.055319 4.040818 2.739850 1.910382 8 N 5.634128 6.204303 2.977274 2.938876 2.485832 9 N 2.562884 5.662741 5.325711 4.204148 5.167984 10 N 9.352174 11.780857 12.254531 11.749488 12.726771 11 C 6.837271 6.570038 4.512792 4.002309 3.132787 12 C 6.900960 6.794392 3.014710 4.231925 3.728378 13 C 4.671497 6.139896 2.757959 2.414678 2.476546 14 C 3.356387 4.910937 2.959371 1.379088 1.913833 15 C 3.719719 3.692192 2.415597 2.485964 2.958848 16 C 3.617538 2.337401 3.602832 2.807138 3.190250 17 C 4.739068 1.344647 3.988956 4.125442 4.396752 18 C 5.669023 2.401964 3.558818 5.043822 5.341550 19 C 5.855293 3.583222 2.339830 4.857227 5.126070 20 C 5.130126 4.058354 1.353601 3.791069 4.065857 21 C 2.869495 4.873880 3.238243 2.400704 3.214715 22 C 1.743802 5.046000 4.663253 2.909003 3.875530 23 C 1.714972 6.074358 7.058857 4.514524 5.441505 24 C 2.543192 6.206845 6.650233 4.946344 5.920676 25 C 3.989221 7.223590 7.696410 6.400978 7.377684 26 C 4.705708 8.068412 9.029871 7.372753 8.335958 27 C 6.079567 9.154403 10.069629 8.703396 9.673070 28 C 6.767534 9.480107 9.958363 9.170686 10.148288 29 C 6.299396 8.779686 8.773006 8.418655 9.386734 30 C 4.984026 7.641745 7.563969 7.034987 8.002536 31 C 8.197073 10.736683 11.212903 10.596757 11.574227 32 H 7.352395 6.862043 5.487149 4.584144 3.633262 33 H 7.406488 7.252928 2.737496 4.923425 4.573390 34 H 3.017616 2.587236 4.482341 2.439892 2.839514 35 H 6.318938 2.661236 4.490209 6.026298 6.368702 36 H 3.733846 5.619408 3.029014 3.327191 4.060499 37 H 2.444684 6.689560 8.096047 5.282427 6.154304 38 H 4.431526 8.051408 9.368699 7.234343 8.165402 39 H 6.775466 9.895620 11.082341 9.497828 10.454983 40 H 7.123142 9.273344 8.913387 9.030823 9.981000 41 H 4.918526 7.250762 6.642670 6.581289 7.521456 42 H 5.267524 6.497723 2.223947 3.351866 3.512622 43 H 4.666352 6.967069 3.798581 2.601307 2.690489 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197845 6.630633 6.149573 0.000000 10 N 15.698890 14.237258 13.664994 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830979 15.431862 12 C 1.321300 2.197955 1.339581 7.200877 14.602696 13 C 3.608950 2.433212 1.453655 4.892213 12.323629 14 C 4.483202 2.890356 2.442524 3.774905 11.368316 15 C 4.964647 3.795937 3.315072 3.604328 10.971920 16 C 5.587299 4.289875 4.231858 4.024684 11.128786 17 C 6.168411 5.236116 5.156156 4.838953 11.391426 18 C 6.432266 5.899459 5.522305 5.126700 11.274968 19 C 5.688629 5.399931 4.754820 5.073080 11.463769 20 C 4.802668 4.316093 3.553933 4.522379 11.463262 21 C 5.793026 4.353298 3.768813 2.409291 9.945569 22 C 7.090696 5.402215 5.044679 1.299104 8.870258 23 C 9.187269 7.247392 7.169111 2.303199 7.766203 24 C 9.310104 7.570340 7.251759 1.377652 6.860300 25 C 10.641168 8.983546 8.579164 2.458619 5.385855 26 C 11.817343 10.044932 9.752040 3.743088 4.826390 27 C 13.052273 11.344967 10.983829 4.878465 3.505832 28 C 13.232918 11.694421 11.182816 5.072183 2.591207 29 C 12.202573 10.805758 10.184526 4.219944 3.506286 30 C 10.875454 9.433797 8.845828 2.835792 4.827462 31 C 14.591940 13.098997 12.550729 6.472171 1.157524 32 H 2.150516 2.099985 3.132928 8.589242 16.196315 33 H 2.149183 3.226976 2.128954 7.345730 14.520885 34 H 5.902450 4.280902 4.497680 4.101873 11.203530 35 H 7.464376 6.980968 6.605613 5.585773 11.055508 36 H 6.046558 4.896464 4.044339 2.566718 9.704547 37 H 10.040476 8.017352 8.055466 3.346268 7.734421 38 H 11.857255 9.960687 9.809663 4.102906 5.626907 39 H 13.960182 12.182593 11.890667 5.843230 3.488303 40 H 12.521769 11.278954 10.552422 4.848543 3.489128 41 H 10.100679 8.806564 8.111331 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954263 12.123381 43 H 4.151324 2.778070 2.083240 5.079054 12.379960 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070895 3.611981 1.516217 0.000000 15 C 4.720515 4.144229 2.695929 1.567985 0.000000 16 C 5.116276 5.057336 3.898179 2.589652 1.478400 17 C 5.834421 5.739490 4.984157 3.819870 2.449525 18 C 6.397218 5.871706 5.300961 4.368273 2.816590 19 C 5.874423 4.961613 4.502956 3.884549 2.437620 20 C 4.942444 3.921779 3.176037 2.672440 1.468761 21 C 5.500303 4.800127 2.594259 1.467374 1.580378 22 C 6.623022 6.177009 3.871083 2.617121 2.687374 23 C 8.502916 8.397736 6.064535 4.789396 4.902351 24 C 8.808775 8.382800 6.024598 4.833291 4.740814 25 C 10.211181 9.655211 7.301356 6.185116 5.972727 26 C 11.292238 10.882434 8.499362 7.339257 7.181434 27 C 12.584900 12.072727 9.697271 8.585149 8.355005 28 C 12.902936 12.175660 9.859253 8.844172 8.507647 29 C 11.977600 11.100280 8.855099 7.920847 7.522665 30 C 10.613671 9.797232 7.528452 6.552867 6.197520 31 C 14.299398 13.510972 11.215705 10.236606 9.863040 32 H 1.080589 3.137188 4.464567 4.892116 5.500401 33 H 3.150956 1.079889 2.879946 4.054626 4.431499 34 H 5.195485 5.483841 4.174844 2.766731 2.218505 35 H 7.453122 6.918799 6.345328 5.377942 3.813678 36 H 5.973242 4.902678 2.750855 2.174934 2.208852 37 H 9.268185 9.315238 7.001967 5.728550 5.882070 38 H 11.217606 11.003684 8.618574 7.404151 7.350102 39 H 13.432603 13.013965 10.621303 9.482141 9.287248 40 H 12.407927 11.373738 9.223751 8.393308 7.924270 41 H 9.942472 8.981390 6.797548 5.919193 5.502520 42 H 4.148706 2.668296 1.085134 2.174779 2.907749 43 H 3.892970 3.180758 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446140 0.000000 19 C 2.772565 2.378439 1.349006 0.000000 20 C 2.436825 2.723940 2.345387 1.333447 0.000000 21 C 2.638997 3.742992 4.083560 3.662191 2.647697 22 C 3.118524 4.179444 4.711544 4.633940 3.879997 23 C 4.785100 5.670592 6.419865 6.697462 6.157717 24 C 4.862004 5.630203 6.080595 6.236737 5.774413 25 C 6.107246 6.701674 6.966524 7.141324 6.828262 26 C 7.154968 7.721458 8.096266 8.395790 8.118192 27 C 8.359947 8.825168 9.067453 9.361547 9.174516 28 C 8.658054 9.038381 9.058774 9.245227 9.130481 29 C 7.822482 8.191462 8.070438 8.128069 8.011329 30 C 6.521078 6.991118 6.966600 7.000681 6.782333 31 C 10.017525 10.326160 10.263226 10.451502 10.406050 32 H 5.663714 6.312866 7.000930 6.629891 5.798576 33 H 5.513551 6.102980 5.986148 4.899016 3.914100 34 H 1.081342 2.108004 3.394889 3.853741 3.427200 35 H 3.307615 2.181855 1.088657 2.160202 3.324110 36 H 3.477845 4.397165 4.403683 3.725829 2.718625 37 H 5.620929 6.456257 7.292672 7.671444 7.171159 38 H 7.190070 7.817158 8.373470 8.753971 8.426247 39 H 9.207051 9.664468 9.977465 10.338879 10.161269 40 H 8.326551 8.617444 8.319773 8.282340 8.232003 41 H 5.995505 6.454948 6.287528 6.172049 5.937202 42 H 4.304651 5.236401 5.258222 4.251642 2.951455 43 H 4.680549 5.870345 6.284349 5.535388 4.205932 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615455 2.219636 1.365237 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023624 2.507569 1.399437 27 C 7.283179 5.975518 4.405997 3.776837 2.419854 28 C 7.447337 6.306966 5.211372 4.269111 2.794649 29 C 6.478526 5.512634 4.953627 3.762258 2.420057 30 C 5.120031 4.128586 3.772886 2.484439 1.398628 31 C 8.822947 7.722898 6.621439 5.702782 4.228332 32 H 6.331520 7.342505 9.050891 9.478834 10.911697 33 H 5.010692 6.458488 8.787001 8.609266 9.786040 34 H 2.952388 3.073171 4.322038 4.697057 6.031779 35 H 4.930174 5.374201 6.847941 6.425679 7.132397 36 H 1.084756 2.125568 4.475303 3.907856 4.939756 37 H 4.931712 3.482992 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724089 2.737088 2.160561 39 H 8.228584 6.869501 5.064282 4.650165 3.402000 40 H 6.932063 6.144217 5.894671 4.629253 3.402384 41 H 4.457882 3.726133 4.039134 2.673899 2.143534 42 H 2.759947 4.148505 6.475225 6.207030 7.351423 43 H 3.058079 4.073731 6.035760 6.087744 7.361564 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421101 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433682 2.452539 3.717616 32 H 11.926155 13.247698 13.643732 12.776353 11.401929 33 H 11.074119 12.194467 12.175065 11.023364 9.775619 34 H 6.937149 8.214127 8.682717 7.986822 6.666675 35 H 8.197536 9.055946 8.980134 8.023945 7.046088 36 H 6.270656 7.329707 7.304781 6.205592 4.916439 37 H 2.911666 4.247241 5.289120 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867033 40 H 3.867358 3.403056 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631896 9.740241 9.747601 8.640797 7.374777 43 H 8.487642 9.693503 9.917328 8.980488 7.666612 31 32 33 34 35 31 C 0.000000 32 H 15.054407 0.000000 33 H 13.461858 4.166399 0.000000 34 H 10.073009 5.610092 6.085663 0.000000 35 H 10.098932 8.022998 6.978777 4.187789 0.000000 36 H 8.618851 6.900892 4.882269 3.961431 5.184879 37 H 6.628395 9.737023 9.759630 5.032261 7.665592 38 H 4.579111 11.772881 11.295703 6.812633 8.525449 39 H 2.673605 14.052532 13.176729 8.981626 9.940908 40 H 2.673769 13.255216 11.196406 8.610103 8.217797 41 H 4.593547 10.782949 8.885391 6.287711 6.416886 42 H 11.050135 5.198661 2.576492 4.789631 6.248938 43 H 11.272768 4.796776 3.545924 4.768900 7.313934 36 37 38 39 40 36 H 0.000000 37 H 5.545748 0.000000 38 H 6.634016 2.243056 0.000000 39 H 8.333280 4.693601 2.450812 0.000000 40 H 6.514199 6.336645 4.950915 4.297953 0.000000 41 H 4.097734 4.789948 4.289929 4.949505 2.475368 42 H 2.495266 7.476720 8.882236 10.717159 8.887310 43 H 3.194468 6.906369 8.551383 10.578056 9.394711 41 42 43 41 H 0.000000 42 H 6.536309 0.000000 43 H 7.010303 1.774698 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): 0.3202114 0.0637646 0.0616383 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 2859.4094182096 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1271. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2128 1798. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1150. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1856 1229. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000001055 0.000000010 -0.000000550 2 9 0.000000616 0.000001917 -0.000000473 3 9 0.000001373 -0.000000084 0.000000645 4 8 -0.000000302 -0.000000075 -0.000000348 5 1 -0.000000453 0.000000006 -0.000000201 6 7 0.000000965 -0.000000103 0.000000524 7 7 0.000000014 -0.000000148 0.000000102 8 7 0.000000429 -0.000000373 0.000000437 9 7 -0.000000252 -0.000000267 -0.000000014 10 7 -0.000000518 -0.000000741 -0.000000345 11 6 0.000000428 0.000000063 0.000000203 12 6 0.000000840 -0.000000462 0.000000402 13 6 0.000000147 -0.000000659 0.000000339 14 6 -0.000000089 -0.000000107 0.000000198 15 6 0.000000488 0.000000268 0.000000197 16 6 0.000000312 0.000001008 -0.000000202 17 6 0.000000835 0.000001089 -0.000000207 18 6 0.000001411 0.000001537 0.000000093 19 6 0.000001490 0.000000646 0.000000399 20 6 0.000001036 0.000000336 0.000000438 21 6 0.000000157 -0.000000189 0.000000109 22 6 -0.000000383 -0.000000156 -0.000000060 23 6 -0.000001088 0.000000136 -0.000000665 24 6 -0.000000779 -0.000000070 -0.000000245 25 6 -0.000000719 -0.000000164 -0.000000272 26 6 -0.000001133 -0.000000067 -0.000000645 27 6 -0.000001165 -0.000000185 -0.000000372 28 6 -0.000000680 -0.000000475 -0.000000148 29 6 -0.000000213 -0.000000437 0.000000116 30 6 -0.000000278 -0.000000605 -0.000000025 31 6 -0.000000801 -0.000000287 0.000000239 32 1 0.000000220 0.000000304 -0.000000018 33 1 0.000001218 -0.000000668 0.000000889 34 1 -0.000000095 0.000000981 -0.000000467 35 1 0.000001519 0.000001563 0.000000142 36 1 0.000000343 -0.000000526 0.000000433 37 1 -0.000001560 0.000000158 -0.000000797 38 1 -0.000001552 0.000000018 -0.000000751 39 1 -0.000001502 -0.000000112 -0.000000640 40 1 0.000000143 -0.000000679 0.000000363 41 1 0.000000114 -0.000000497 0.000000211 42 1 0.000000598 -0.000000824 0.000000637 43 1 -0.000000080 -0.000001078 0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001917 RMS 0.000000656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000334 RMS 0.000000071 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 25 26 28 39 54 DE= 5.50D-11 DEPred=-4.05D-12 R=-1.36D+01 Trust test=-1.36D+01 RLast= 3.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 ITU= 0 -1 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 1 0 1 0 Eigenvalues --- 0.00048 0.00221 0.00318 0.00441 0.00931 Eigenvalues --- 0.01133 0.01476 0.01550 0.01588 0.01832 Eigenvalues --- 0.01851 0.01926 0.01959 0.02038 0.02074 Eigenvalues --- 0.02123 0.02159 0.02170 0.02183 0.02207 Eigenvalues --- 0.02227 0.02235 0.02274 0.02308 0.02395 Eigenvalues --- 0.02409 0.02532 0.02582 0.02614 0.02779 Eigenvalues --- 0.02941 0.03738 0.04184 0.05251 0.05652 Eigenvalues --- 0.05711 0.05844 0.06522 0.06643 0.07506 Eigenvalues --- 0.07682 0.08501 0.09153 0.10168 0.12519 Eigenvalues --- 0.12845 0.14175 0.15691 0.15879 0.15944 Eigenvalues --- 0.15987 0.15999 0.16004 0.16014 0.16133 Eigenvalues --- 0.16520 0.17722 0.19469 0.20209 0.21363 Eigenvalues --- 0.21998 0.22329 0.22901 0.22945 0.23981 Eigenvalues --- 0.24083 0.24259 0.24378 0.24777 0.24988 Eigenvalues --- 0.25120 0.25820 0.26053 0.26637 0.27736 Eigenvalues --- 0.29034 0.29737 0.30500 0.31910 0.32182 Eigenvalues --- 0.33174 0.34210 0.34406 0.34929 0.35015 Eigenvalues --- 0.35152 0.35290 0.35365 0.35432 0.35464 Eigenvalues --- 0.35478 0.35620 0.35628 0.35839 0.35914 Eigenvalues --- 0.36012 0.36249 0.36768 0.40372 0.42205 Eigenvalues --- 0.42739 0.42920 0.43776 0.46018 0.46291 Eigenvalues --- 0.46925 0.47954 0.48270 0.49130 0.49330 Eigenvalues --- 0.50730 0.51218 0.51967 0.53030 0.53735 Eigenvalues --- 0.54272 0.56068 0.57121 0.58761 0.60722 Eigenvalues --- 0.65004 0.67216 1.31376 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-9.30215270D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68624 0.31376 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002630 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.24083 0.00000 -0.00000 -0.00000 -0.00000 3.24083 R3 2.54101 0.00000 -0.00000 -0.00000 -0.00000 2.54101 R4 2.55794 0.00000 0.00000 -0.00000 -0.00000 2.55794 R5 1.85483 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60610 0.00000 0.00000 0.00000 0.00000 2.60610 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49689 -0.00000 -0.00000 0.00000 -0.00000 2.49689 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 -0.00000 -0.00000 2.49263 R11 2.53144 0.00000 0.00000 -0.00000 -0.00000 2.53144 R12 2.74701 -0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 0.00000 -0.00000 0.00000 2.45495 R14 2.60338 -0.00000 -0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 -0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 -0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96306 -0.00000 -0.00000 -0.00000 -0.00000 2.96306 R22 2.77293 -0.00000 0.00000 0.00000 0.00000 2.77293 R23 2.79377 -0.00000 0.00000 0.00000 0.00000 2.79377 R24 2.77556 0.00000 0.00000 0.00000 0.00000 2.77556 R25 2.98648 0.00000 -0.00000 -0.00000 -0.00000 2.98648 R26 2.54024 -0.00000 -0.00000 -0.00000 -0.00000 2.54024 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73281 0.00000 0.00000 0.00000 0.00000 2.73281 R29 2.54925 -0.00000 -0.00000 -0.00000 -0.00000 2.54925 R30 2.05726 0.00000 -0.00000 -0.00000 -0.00000 2.05726 R31 2.51985 -0.00000 -0.00000 -0.00000 -0.00000 2.51985 R32 2.79168 0.00000 -0.00000 0.00000 0.00000 2.79168 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 -0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 -0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R41 2.64280 -0.00000 -0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 0.00000 -0.00000 -0.00000 -0.00000 2.64082 R44 2.70927 0.00000 -0.00000 -0.00000 -0.00000 2.70927 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 -0.00000 -0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 -0.00000 -0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 -0.00000 0.00000 0.00000 1.79616 A5 1.90786 0.00000 -0.00000 -0.00000 -0.00000 1.90786 A6 2.09492 -0.00000 -0.00000 0.00000 0.00000 2.09492 A7 2.28028 0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A9 1.99789 0.00000 0.00000 0.00000 0.00000 1.99789 A10 2.15941 -0.00000 -0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 -0.00000 -0.00000 0.00000 0.00000 2.12589 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21201 0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93105 0.00000 0.00000 0.00000 0.00000 1.93105 A16 1.88965 -0.00000 0.00000 0.00000 0.00000 1.88965 A17 1.90190 -0.00000 -0.00000 -0.00000 -0.00000 1.90190 A18 1.96151 -0.00000 -0.00000 -0.00000 -0.00000 1.96151 A19 1.87389 -0.00000 0.00000 0.00000 0.00000 1.87389 A20 1.90506 0.00000 0.00000 0.00000 0.00000 1.90506 A21 1.97114 -0.00000 -0.00000 -0.00000 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2.12019 A59 2.08866 -0.00000 -0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 -0.00000 -0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 0.00000 0.00000 0.00000 0.00000 2.10874 A62 2.10157 -0.00000 -0.00000 -0.00000 -0.00000 2.10157 A63 2.07288 -0.00000 0.00000 0.00000 0.00000 2.07288 A64 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A65 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A66 2.09412 -0.00000 -0.00000 -0.00000 -0.00000 2.09412 A67 2.09399 -0.00000 -0.00000 -0.00000 -0.00000 2.09399 A68 2.09391 0.00000 -0.00000 0.00000 0.00000 2.09391 A69 2.09528 0.00000 0.00000 0.00000 0.00000 2.09529 A70 2.09018 0.00000 0.00000 0.00000 0.00000 2.09018 A71 2.09368 -0.00000 -0.00000 -0.00000 -0.00000 2.09368 A72 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07645 -0.00000 -0.00000 -0.00000 -0.00000 2.07645 A75 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 A76 3.14156 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00921 -0.00000 -0.00000 -0.00000 -0.00000 0.00921 D2 3.12518 -0.00000 -0.00000 -0.00000 -0.00000 3.12518 D3 -0.00784 0.00000 -0.00000 0.00000 -0.00000 -0.00784 D4 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D5 -0.81324 -0.00000 -0.00000 -0.00000 -0.00000 -0.81324 D6 1.73356 -0.00000 0.00000 0.00000 0.00000 1.73356 D7 2.95455 0.00000 0.00000 0.00000 0.00000 2.95455 D8 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D9 3.13399 0.00000 -0.00000 -0.00000 -0.00000 3.13399 D10 0.00769 0.00000 0.00000 -0.00000 -0.00000 0.00769 D11 -3.13187 -0.00000 -0.00000 0.00000 0.00000 -3.13187 D12 -0.00009 0.00000 0.00000 -0.00000 0.00000 -0.00009 D13 3.12650 0.00000 0.00000 0.00000 0.00000 3.12650 D14 0.00525 -0.00000 -0.00000 -0.00000 -0.00000 0.00525 D15 -3.13693 -0.00000 -0.00000 0.00000 0.00000 -3.13693 D16 -0.00506 -0.00000 -0.00000 0.00000 0.00000 -0.00506 D17 3.13459 0.00000 0.00000 -0.00000 -0.00000 3.13459 D18 -3.12954 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -0.92350 D37 2.85981 -0.00000 -0.00000 -0.00000 -0.00000 2.85981 D38 1.55126 -0.00000 -0.00000 -0.00000 -0.00000 1.55125 D39 -0.03816 -0.00000 -0.00000 -0.00000 -0.00000 -0.03816 D40 -2.56369 -0.00000 -0.00000 0.00000 0.00000 -2.56369 D41 2.45035 -0.00000 0.00000 -0.00000 -0.00000 2.45035 D42 -0.07518 0.00000 0.00000 0.00000 0.00000 -0.07518 D43 0.10051 0.00000 0.00000 0.00000 0.00000 0.10051 D44 2.67380 -0.00000 -0.00000 -0.00000 -0.00000 2.67379 D45 -2.36170 0.00000 0.00000 0.00000 0.00001 -2.36170 D46 0.21158 0.00000 0.00000 0.00000 0.00000 0.21158 D47 -2.85275 0.00000 -0.00000 0.00000 -0.00000 -2.85275 D48 0.30328 -0.00000 -0.00000 -0.00000 -0.00000 0.30328 D49 -0.25741 0.00000 -0.00000 -0.00000 -0.00000 -0.25741 D50 2.89862 -0.00000 -0.00000 -0.00000 -0.00000 2.89862 D51 2.32168 -0.00000 -0.00000 -0.00000 -0.00000 2.32168 D52 -0.80547 -0.00000 -0.00000 -0.00000 -0.00000 -0.80548 D53 0.03071 0.00000 0.00000 0.00000 0.00000 0.03071 D54 3.04230 0.00000 0.00000 0.00000 0.00000 3.04230 D55 -2.52081 0.00000 0.00000 0.00000 0.00001 -2.52081 D56 0.49078 0.00000 0.00000 0.00000 0.00000 0.49078 D57 1.19138 -0.00000 0.00000 0.00000 0.00000 1.19138 D58 -2.08022 -0.00000 0.00000 0.00000 0.00000 -2.08021 D59 -0.21488 -0.00000 0.00000 0.00000 0.00000 -0.21488 D60 -2.56671 -0.00000 0.00000 0.00000 0.00000 -2.56671 D61 2.31336 -0.00000 0.00000 0.00000 0.00000 2.31336 D62 -0.03848 -0.00000 -0.00000 0.00000 0.00000 -0.03848 D63 3.13313 0.00000 0.00000 -0.00000 -0.00000 3.13313 D64 -0.20401 -0.00000 0.00000 -0.00000 -0.00000 -0.20401 D65 -0.02304 0.00000 0.00000 0.00000 0.00000 -0.02304 D66 2.92301 0.00000 0.00000 0.00000 0.00000 2.92301 D67 -2.84901 0.00000 0.00000 0.00000 0.00000 -2.84901 D68 0.46869 0.00000 0.00000 0.00000 0.00001 0.46869 D69 0.48420 0.00000 0.00000 0.00000 0.00000 0.48420 D70 -2.48129 0.00000 0.00000 0.00000 0.00001 -2.48129 D71 -0.25702 -0.00000 -0.00000 -0.00000 -0.00000 -0.25702 D72 2.69608 -0.00000 -0.00000 -0.00000 -0.00001 2.69608 D73 2.76701 -0.00000 -0.00000 -0.00000 -0.00000 2.76701 D74 -0.24008 -0.00000 -0.00000 -0.00000 -0.00000 -0.24009 D75 -0.09114 -0.00000 -0.00000 -0.00001 -0.00002 -0.09115 D76 3.02335 -0.00000 -0.00000 -0.00002 -0.00002 3.02333 D77 1.24784 -0.00000 -0.00000 -0.00001 -0.00001 1.24783 D78 -1.92085 -0.00000 -0.00000 -0.00001 -0.00002 -1.92087 D79 -2.68774 0.00000 -0.00000 -0.00001 -0.00001 -2.68775 D80 0.42675 -0.00000 -0.00000 -0.00001 -0.00002 0.42673 D81 0.00534 0.00000 0.00000 0.00000 0.00000 0.00534 D82 -3.13557 0.00000 0.00000 0.00000 0.00001 -3.13557 D83 3.13997 -0.00000 -0.00000 -0.00000 -0.00000 3.13997 D84 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D85 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D86 -0.00039 0.00000 0.00000 -0.00000 0.00000 -0.00039 D87 -0.00109 0.00000 0.00000 -0.00000 -0.00000 -0.00109 D88 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 D89 -3.14150 -0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D90 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D91 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D92 -3.14133 0.00000 0.00000 -0.00000 0.00000 -3.14133 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14143 D94 0.00009 0.00000 0.00000 0.00000 0.00000 0.00010 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00015 D96 -3.14151 -0.00000 -0.00000 0.00000 0.00000 -3.14151 D97 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 D100 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14158 -0.00000 -0.00000 0.00000 -0.00000 3.14158 D104 0.00019 0.00000 0.00000 0.00000 0.00000 0.00020 D105 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 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 0.000026 0.000004 NO Predicted change in Energy=-1.404689D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732956 5.276230 7.319056 2 9 0 -1.124214 7.878391 3.771739 3 9 0 3.834133 9.718478 3.960907 4 8 0 3.139136 5.677433 4.877613 5 1 0 3.376329 5.429711 3.957947 6 7 0 5.318651 7.406512 0.969566 7 7 0 4.495112 6.001972 2.519059 8 7 0 4.997064 7.113103 3.110147 9 7 0 2.016942 7.547552 8.471801 10 7 0 -0.448057 9.374152 15.437762 11 6 0 4.708295 6.228154 1.237157 12 6 0 5.478279 7.936426 2.169376 13 6 0 4.934052 7.260104 4.554976 14 6 0 3.530415 6.987315 5.059260 15 6 0 2.380794 8.044520 4.920481 16 6 0 1.044581 7.520265 4.566422 17 6 0 0.090851 8.347816 4.105406 18 6 0 0.283445 9.778350 4.193745 19 6 0 1.558912 10.217524 4.182546 20 6 0 2.589579 9.395877 4.384286 21 6 0 3.039556 7.615167 6.291350 22 6 0 2.290454 6.927924 7.363234 23 6 0 1.089979 5.482145 8.895542 24 6 0 1.333177 6.743680 9.357339 25 6 0 0.942597 7.293544 10.668633 26 6 0 0.246628 6.522438 11.606421 27 6 0 -0.113167 7.052118 12.832603 28 6 0 0.221135 8.374165 13.142864 29 6 0 0.916120 9.154759 12.215196 30 6 0 1.270788 8.614322 10.991120 31 6 0 -0.149221 8.927506 14.412547 32 1 0 4.413455 5.518995 0.477001 33 1 0 5.925101 8.892320 2.399106 34 1 0 0.837679 6.466680 4.694689 35 1 0 -0.579358 10.398575 4.430524 36 1 0 3.646602 8.420336 6.691220 37 1 0 0.580398 4.667299 9.387217 38 1 0 -0.020288 5.496197 11.383067 39 1 0 -0.652110 6.446665 13.551914 40 1 0 1.175045 10.179323 12.455940 41 1 0 1.809063 9.212597 10.267125 42 1 0 5.278715 8.256724 4.810850 43 1 0 5.595397 6.522631 5.016248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245772 0.000000 3 F 5.951947 5.292156 0.000000 4 O 2.845865 4.923751 4.201597 0.000000 5 H 3.744500 5.126947 4.313134 0.981535 0.000000 6 N 7.596798 7.041687 4.061663 4.797169 4.075633 7 N 5.585353 6.055326 4.040821 2.739849 1.910382 8 N 5.634130 6.204306 2.977277 2.938875 2.485832 9 N 2.562884 5.662765 5.325718 4.204148 5.167984 10 N 9.352174 11.780941 12.254547 11.749487 12.726770 11 C 6.837273 6.570049 4.512797 4.002308 3.132786 12 C 6.900962 6.794398 3.014715 4.231924 3.728378 13 C 4.671500 6.139896 2.757960 2.414677 2.476547 14 C 3.356388 4.910937 2.959372 1.379089 1.913835 15 C 3.719716 3.692193 2.415598 2.485965 2.958849 16 C 3.617533 2.337401 3.602832 2.807139 3.190252 17 C 4.739061 1.344647 3.988955 4.125444 4.396754 18 C 5.669015 2.401965 3.558818 5.043824 5.341553 19 C 5.855286 3.583221 2.339829 4.857227 5.126071 20 C 5.130123 4.058354 1.353601 3.791069 4.065859 21 C 2.869496 4.873880 3.238246 2.400705 3.214717 22 C 1.743802 5.046006 4.663257 2.909003 3.875531 23 C 1.714972 6.074372 7.058861 4.514525 5.441505 24 C 2.543193 6.206873 6.650240 4.946344 5.920677 25 C 3.989221 7.223634 7.696419 6.400977 7.377684 26 C 4.705709 8.068460 9.029881 7.372753 8.335959 27 C 6.079568 9.154464 10.069640 8.703396 9.673071 28 C 6.767536 9.480176 9.958377 9.170685 10.148288 29 C 6.299396 8.779752 8.773019 8.418653 9.386733 30 C 4.984025 7.641799 7.563980 7.034985 8.002535 31 C 8.197074 10.736762 11.212918 10.596756 11.574227 32 H 7.352396 6.862057 5.487155 4.584144 3.633262 33 H 7.406490 7.252931 2.737500 4.923423 4.573389 34 H 3.017614 2.587235 4.482339 2.439892 2.839513 35 H 6.318926 2.661239 4.490209 6.026298 6.368704 36 H 3.733847 5.619409 3.029019 3.327193 4.060501 37 H 2.444684 6.689575 8.096051 5.282428 6.154305 38 H 4.431528 8.051448 9.368708 7.234345 8.165404 39 H 6.775469 9.895683 11.082353 9.497829 10.454985 40 H 7.123143 9.273415 8.913400 9.030820 9.980999 41 H 4.918525 7.250811 6.642681 6.581285 7.521454 42 H 5.267527 6.497721 2.223948 3.351865 3.512623 43 H 4.666357 6.967069 3.798583 2.601307 2.690491 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354973 0.000000 9 N 8.197848 6.630632 6.149570 0.000000 10 N 15.698893 14.237254 13.664984 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830981 15.431865 12 C 1.321300 2.197955 1.339581 7.200877 14.602691 13 C 3.608950 2.433212 1.453655 4.892206 12.323609 14 C 4.483204 2.890356 2.442525 3.774904 11.368312 15 C 4.964654 3.795941 3.315074 3.604336 10.971942 16 C 5.587307 4.289880 4.231861 4.024701 11.128832 17 C 6.168423 5.236123 5.156160 4.838973 11.391492 18 C 6.432281 5.899469 5.522311 5.126718 11.275034 19 C 5.688644 5.399938 4.754825 5.073091 11.463817 20 C 4.802678 4.316099 3.553937 4.522388 11.463291 21 C 5.793030 4.353299 3.768814 2.409290 9.945568 22 C 7.090699 5.402215 5.044678 1.299104 8.870258 23 C 9.187271 7.247391 7.169110 2.303199 7.766203 24 C 9.310107 7.570339 7.251756 1.377652 6.860300 25 C 10.641171 8.983544 8.579159 2.458619 5.385856 26 C 11.817347 10.044931 9.752036 3.743088 4.826390 27 C 13.052276 11.344965 10.983822 4.878465 3.505830 28 C 13.232921 11.694417 11.182808 5.072183 2.591206 29 C 12.202575 10.805754 10.184517 4.219944 3.506286 30 C 10.875457 9.433793 8.845820 2.835791 4.827462 31 C 14.591943 13.098993 12.550720 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589246 16.196323 33 H 2.149184 3.226975 2.128953 7.345729 14.520877 34 H 5.902452 4.280903 4.497679 4.101893 11.203577 35 H 7.464394 6.980978 6.605619 5.585788 11.055585 36 H 6.046563 4.896466 4.044341 2.566712 9.704534 37 H 10.040478 8.017352 8.055465 3.346268 7.734422 38 H 11.857259 9.960687 9.809660 4.102906 5.626906 39 H 13.960186 12.182591 11.890661 5.843230 3.488301 40 H 12.521771 11.278949 10.552411 4.848543 3.489130 41 H 10.100681 8.806559 8.111323 2.457392 5.644128 42 H 3.934453 3.309116 2.068717 4.954256 12.123358 43 H 4.151322 2.778069 2.083239 5.079040 12.379921 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481926 2.538637 0.000000 14 C 4.070897 3.611982 1.516217 0.000000 15 C 4.720522 4.144234 2.695929 1.567984 0.000000 16 C 5.116284 5.057341 3.898179 2.589652 1.478400 17 C 5.834433 5.739497 4.984158 3.819870 2.449525 18 C 6.397233 5.871716 5.300961 4.368273 2.816590 19 C 5.874436 4.961622 4.502955 3.884547 2.437619 20 C 4.942453 3.921786 3.176037 2.672440 1.468762 21 C 5.500306 4.800129 2.594259 1.467374 1.580378 22 C 6.623024 6.177011 3.871081 2.617121 2.687376 23 C 8.502917 8.397736 6.064532 4.789396 4.902354 24 C 8.808777 8.382800 6.024591 4.833290 4.740823 25 C 10.211184 9.655209 7.301344 6.185114 5.972740 26 C 11.292241 10.882433 8.499351 7.339256 7.181447 27 C 12.584903 12.072725 9.697257 8.585147 8.355021 28 C 12.902939 12.175656 9.859236 8.844169 8.507665 29 C 11.977602 11.100276 8.855081 7.920844 7.522683 30 C 10.613673 9.797229 7.528437 6.552864 6.197535 31 C 14.299401 13.510967 11.215686 10.236603 9.863060 32 H 1.080589 3.137188 4.464567 4.892118 5.500409 33 H 3.150956 1.079889 2.879945 4.054626 4.431502 34 H 5.195487 5.483842 4.174843 2.766731 2.218505 35 H 7.453139 6.918810 6.345327 5.377940 3.813677 36 H 5.973246 4.902682 2.750856 2.174935 2.208851 37 H 9.268187 9.315238 7.001964 5.728550 5.882073 38 H 11.217609 11.003684 8.618566 7.404151 7.350113 39 H 13.432607 13.013962 10.621289 9.482140 9.287264 40 H 12.407928 11.373733 9.223730 8.393304 7.924289 41 H 9.942473 8.981386 6.797531 5.919188 5.502534 42 H 4.148706 2.668296 1.085134 2.174778 2.907748 43 H 3.892968 3.180757 1.092710 2.117057 3.557947 16 17 18 19 20 16 C 0.000000 17 C 1.344238 0.000000 18 C 2.411879 1.446141 0.000000 19 C 2.772563 2.378438 1.349006 0.000000 20 C 2.436825 2.723940 2.345388 1.333446 0.000000 21 C 2.638998 3.742992 4.083559 3.662189 2.647697 22 C 3.118529 4.179449 4.711546 4.633940 3.880000 23 C 4.785109 5.670602 6.419872 6.697465 6.157721 24 C 4.862022 5.630225 6.080614 6.236749 5.774423 25 C 6.107273 6.701709 6.966556 7.141346 6.828277 26 C 7.154996 7.721496 8.096300 8.395813 8.118208 27 C 8.359982 8.825216 9.067498 9.361578 9.174536 28 C 8.658092 9.038436 9.058827 9.245265 9.130504 29 C 7.822520 8.191515 8.070490 8.128107 8.011352 30 C 6.521110 6.991162 6.966643 7.000712 6.782352 31 C 10.017568 10.326221 10.263286 10.451545 10.406076 32 H 5.663723 6.312880 7.000948 6.629906 5.798587 33 H 5.513554 6.102984 5.986155 4.899023 3.914105 34 H 1.081343 2.108003 3.394890 3.853739 3.427200 35 H 3.307614 2.181856 1.088657 2.160202 3.324110 36 H 3.477846 4.397165 4.403681 3.725827 2.718625 37 H 5.620938 6.456268 7.292679 7.671447 7.171163 38 H 7.190094 7.817189 8.373496 8.753989 8.426260 39 H 9.207086 9.664517 9.977510 10.338910 10.161289 40 H 8.326590 8.617501 8.319831 8.282383 8.232028 41 H 5.995534 6.454989 6.287569 6.172079 5.937220 42 H 4.304650 5.236400 5.258220 4.251639 2.951453 43 H 4.680550 5.870346 6.284349 5.535386 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864286 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023626 2.507569 1.399437 27 C 7.283178 5.975519 4.405999 3.776838 2.419854 28 C 7.447336 6.306966 5.211373 4.269112 2.794650 29 C 6.478524 5.512633 4.953627 3.762258 2.420058 30 C 5.120028 4.128585 3.772886 2.484439 1.398628 31 C 8.822946 7.722898 6.621441 5.702782 4.228332 32 H 6.331523 7.342507 9.050894 9.478838 10.911702 33 H 5.010694 6.458489 8.787000 8.609265 9.786036 34 H 2.952391 3.073180 4.322052 4.697080 6.031809 35 H 4.930170 5.374200 6.847945 6.425695 7.132430 36 H 1.084757 2.125566 4.475301 3.907851 4.939748 37 H 4.931712 3.482991 1.079533 2.208829 2.944551 38 H 6.307002 4.852673 2.724091 2.737089 2.160561 39 H 8.228583 6.869502 5.064284 4.650165 3.402000 40 H 6.932061 6.144216 5.894671 4.629252 3.402384 41 H 4.457878 3.726131 4.039133 2.673898 2.143533 42 H 2.759947 4.148503 6.475222 6.207023 7.351411 43 H 3.058078 4.073727 6.035753 6.087730 7.361542 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783512 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433682 2.452539 3.717616 32 H 11.926161 13.247705 13.643739 12.776359 11.401934 33 H 11.074116 12.194462 12.175058 11.023357 9.775614 34 H 6.937182 8.214165 8.682758 7.986861 6.666708 35 H 8.197572 9.055995 8.980194 8.024005 7.046135 36 H 6.270648 7.329698 7.304769 6.205579 4.916428 37 H 2.911667 4.247244 5.289122 5.314835 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397529 39 H 2.144392 1.083716 2.155258 3.402930 3.867032 40 H 3.867357 3.403055 2.154160 1.083850 2.145715 41 H 3.387015 3.865789 3.390333 2.143752 1.082517 42 H 8.631884 9.740226 9.747582 8.640778 7.374761 43 H 8.487620 9.693475 9.917295 8.980455 7.666584 31 32 33 34 35 31 C 0.000000 32 H 15.054415 0.000000 33 H 13.461850 4.166399 0.000000 34 H 10.073054 5.610095 6.085663 0.000000 35 H 10.099002 8.023018 6.978786 4.187789 0.000000 36 H 8.618838 6.900896 4.882272 3.961434 5.184874 37 H 6.628397 9.737025 9.759629 5.032275 7.665596 38 H 4.579111 11.772887 11.295701 6.812661 8.525475 39 H 2.673604 14.052539 13.176724 8.981665 9.940957 40 H 2.673769 13.255223 11.196397 8.610143 8.217865 41 H 4.593548 10.782953 8.885385 6.287741 6.416931 42 H 11.050114 5.198661 2.576491 4.789630 6.248935 43 H 11.272732 4.796774 3.545922 4.768900 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545745 0.000000 38 H 6.634011 2.243059 0.000000 39 H 8.333271 4.693604 2.450813 0.000000 40 H 6.514186 6.336645 4.950914 4.297952 0.000000 41 H 4.097721 4.789947 4.289929 4.949504 2.475369 42 H 2.495266 7.476717 8.882229 10.717145 8.887288 43 H 3.194466 6.906362 8.551366 10.578029 9.394675 41 42 43 41 H 0.000000 42 H 6.536292 0.000000 43 H 7.010274 1.774698 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): 0.3202098 0.0637645 0.0616382 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 2859.4082158925 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000029 0.000014 -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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3308 1211. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2906. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 3223 1787. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000000891 0.000000200 -0.000000442 2 9 0.000000509 0.000001927 -0.000000472 3 9 0.000001485 -0.000000155 0.000000627 4 8 -0.000000643 0.000000072 0.000000009 5 1 -0.000000340 0.000000174 -0.000000253 6 7 0.000000740 -0.000000115 0.000000533 7 7 0.000000058 -0.000000219 0.000000051 8 7 0.000000487 -0.000000418 0.000000162 9 7 -0.000000262 -0.000000222 -0.000000012 10 7 -0.000000924 -0.000000165 0.000000531 11 6 0.000000279 0.000000070 0.000000066 12 6 0.000000989 -0.000000292 0.000000716 13 6 0.000000439 -0.000000693 0.000000475 14 6 0.000000178 -0.000000306 0.000000008 15 6 0.000000355 0.000000230 -0.000000101 16 6 0.000000535 0.000000688 -0.000000160 17 6 0.000000816 0.000001668 -0.000000096 18 6 0.000001200 0.000001006 0.000000219 19 6 0.000001436 0.000001052 0.000000389 20 6 0.000001087 0.000000119 0.000000451 21 6 0.000000024 -0.000000330 0.000000194 22 6 -0.000000251 -0.000000063 -0.000000195 23 6 -0.000001313 -0.000000073 -0.000000430 24 6 -0.000000659 -0.000000189 -0.000000373 25 6 -0.000000720 -0.000000338 -0.000000246 26 6 -0.000001226 -0.000000228 -0.000000309 27 6 -0.000001178 -0.000000270 -0.000000583 28 6 -0.000000669 -0.000000252 -0.000000210 29 6 -0.000000248 -0.000000598 0.000000038 30 6 -0.000000185 -0.000000105 0.000000173 31 6 -0.000000408 -0.000000999 -0.000000866 32 1 0.000000170 0.000000353 -0.000000011 33 1 0.000001263 -0.000000699 0.000000794 34 1 -0.000000068 0.000001053 -0.000000386 35 1 0.000001530 0.000001588 0.000000046 36 1 0.000000410 -0.000000602 0.000000327 37 1 -0.000001598 0.000000179 -0.000000819 38 1 -0.000001546 0.000000036 -0.000000726 39 1 -0.000001547 -0.000000171 -0.000000707 40 1 0.000000156 -0.000000612 0.000000282 41 1 0.000000107 -0.000000498 0.000000324 42 1 0.000000622 -0.000000872 0.000000610 43 1 -0.000000202 -0.000000930 0.000000372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001927 RMS 0.000000667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000768 RMS 0.000000139 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 25 26 27 28 39 55 DE= -4.87D-11 DEPred=-1.40D-11 R= 3.46D+00 Trust test= 3.46D+00 RLast= 4.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 -1 ITU= 0 0 -1 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 1 0 1 0 Eigenvalues --- 0.00076 0.00132 0.00210 0.00352 0.00913 Eigenvalues --- 0.01152 0.01522 0.01549 0.01627 0.01836 Eigenvalues --- 0.01859 0.01938 0.02018 0.02031 0.02114 Eigenvalues --- 0.02121 0.02150 0.02171 0.02191 0.02218 Eigenvalues --- 0.02233 0.02243 0.02277 0.02315 0.02358 Eigenvalues --- 0.02480 0.02559 0.02590 0.02634 0.02774 Eigenvalues --- 0.03686 0.04065 0.04154 0.05295 0.05684 Eigenvalues --- 0.05818 0.05951 0.06582 0.06657 0.07509 Eigenvalues --- 0.07778 0.08584 0.09173 0.09850 0.12422 Eigenvalues --- 0.13397 0.14161 0.15712 0.15877 0.15949 Eigenvalues --- 0.15983 0.16000 0.16005 0.16014 0.16158 Eigenvalues --- 0.16507 0.17750 0.20118 0.20226 0.21383 Eigenvalues --- 0.22011 0.22560 0.22791 0.22913 0.23972 Eigenvalues --- 0.24027 0.24273 0.24382 0.24624 0.24999 Eigenvalues --- 0.25186 0.25830 0.26083 0.26982 0.27897 Eigenvalues --- 0.29355 0.29906 0.30729 0.31831 0.32211 Eigenvalues --- 0.33179 0.34239 0.34437 0.34925 0.35091 Eigenvalues --- 0.35163 0.35307 0.35353 0.35427 0.35460 Eigenvalues --- 0.35478 0.35614 0.35688 0.35851 0.35882 Eigenvalues --- 0.36014 0.36265 0.36677 0.40411 0.42240 Eigenvalues --- 0.42750 0.43368 0.43667 0.46026 0.46305 Eigenvalues --- 0.46923 0.47810 0.48207 0.49078 0.49626 Eigenvalues --- 0.50768 0.51171 0.52176 0.53010 0.53457 Eigenvalues --- 0.54433 0.56022 0.56948 0.58977 0.60806 Eigenvalues --- 0.65009 0.67106 1.36810 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-2.53864866D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.15023 0.84977 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003872 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 -0.00000 0.00000 -0.00000 3.29531 R2 3.24083 -0.00000 0.00000 -0.00000 0.00000 3.24083 R3 2.54101 0.00000 0.00000 -0.00000 0.00000 2.54101 R4 2.55794 0.00000 0.00000 0.00000 0.00000 2.55794 R5 1.85483 0.00000 0.00000 -0.00000 0.00000 1.85483 R6 2.60610 -0.00000 -0.00000 0.00000 -0.00000 2.60610 R7 2.55824 0.00000 -0.00000 0.00000 -0.00000 2.55824 R8 2.49689 -0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 -0.00000 0.00000 2.49263 R11 2.53144 -0.00000 0.00000 0.00000 0.00000 2.53144 R12 2.74701 0.00000 0.00000 -0.00000 0.00000 2.74701 R13 2.45495 0.00000 -0.00000 0.00000 0.00000 2.45495 R14 2.60338 0.00000 0.00000 -0.00000 0.00000 2.60338 R15 2.18740 0.00000 0.00000 -0.00000 0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05061 -0.00000 -0.00000 0.00000 0.00000 2.05061 R20 2.06492 -0.00000 -0.00000 0.00000 -0.00000 2.06492 R21 2.96306 0.00000 0.00000 -0.00000 -0.00000 2.96306 R22 2.77293 0.00000 -0.00000 0.00000 -0.00000 2.77293 R23 2.79377 -0.00000 -0.00000 0.00000 -0.00000 2.79377 R24 2.77556 -0.00000 -0.00000 0.00000 -0.00000 2.77556 R25 2.98648 -0.00000 0.00000 0.00000 0.00000 2.98648 R26 2.54024 0.00000 0.00000 -0.00000 0.00000 2.54024 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73281 -0.00000 -0.00000 0.00000 -0.00000 2.73281 R29 2.54925 0.00000 0.00000 -0.00000 0.00000 2.54925 R30 2.05726 -0.00000 0.00000 -0.00000 0.00000 2.05726 R31 2.51985 0.00000 0.00000 -0.00000 0.00000 2.51985 R32 2.79168 -0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 -0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 -0.00000 0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 0.00000 -0.00000 2.04781 R41 2.64280 0.00000 0.00000 -0.00000 0.00000 2.64280 R42 2.04793 0.00000 0.00000 -0.00000 0.00000 2.04793 R43 2.64082 -0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70927 -0.00000 0.00000 0.00000 0.00000 2.70927 R45 2.61590 -0.00000 -0.00000 0.00000 -0.00000 2.61590 R46 2.04818 0.00000 0.00000 -0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 0.00000 -0.00000 2.04566 A1 1.55364 0.00000 0.00000 -0.00000 0.00000 1.55364 A2 1.86980 -0.00000 -0.00000 0.00000 -0.00000 1.86980 A3 1.79678 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2.12019 A59 2.08866 0.00000 0.00000 -0.00000 0.00000 2.08866 A60 2.07433 0.00000 0.00000 -0.00000 0.00000 2.07433 A61 2.10874 -0.00000 -0.00000 0.00000 -0.00000 2.10874 A62 2.10157 0.00000 0.00000 0.00000 0.00000 2.10157 A63 2.07288 0.00000 -0.00000 -0.00000 -0.00000 2.07288 A64 2.09030 -0.00000 -0.00000 0.00000 -0.00000 2.09030 A65 2.09876 -0.00000 -0.00000 -0.00000 -0.00000 2.09876 A66 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A67 2.09399 0.00000 0.00000 -0.00000 0.00000 2.09399 A68 2.09391 -0.00000 -0.00000 -0.00000 -0.00000 2.09391 A69 2.09529 -0.00000 -0.00000 0.00000 -0.00000 2.09528 A70 2.09018 -0.00000 -0.00000 -0.00000 -0.00000 2.09018 A71 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A72 2.09932 -0.00000 -0.00000 -0.00000 -0.00000 2.09932 A73 2.10883 -0.00000 -0.00000 0.00000 -0.00000 2.10883 A74 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A75 2.09791 -0.00000 -0.00000 -0.00000 -0.00000 2.09791 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14156 A77 3.14184 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0.00001 3.04231 D55 -2.52081 -0.00000 -0.00000 0.00001 0.00000 -2.52080 D56 0.49078 0.00000 -0.00000 0.00001 0.00000 0.49079 D57 1.19138 0.00000 -0.00000 0.00001 0.00001 1.19139 D58 -2.08021 0.00000 -0.00000 0.00001 0.00001 -2.08021 D59 -0.21488 0.00000 -0.00000 0.00000 0.00000 -0.21487 D60 -2.56671 0.00000 -0.00000 0.00000 0.00000 -2.56671 D61 2.31336 0.00000 -0.00000 -0.00000 -0.00000 2.31336 D62 -0.03848 0.00000 -0.00000 -0.00000 -0.00000 -0.03848 D63 3.13313 0.00000 0.00000 0.00000 0.00000 3.13313 D64 -0.20401 0.00000 0.00000 0.00000 0.00000 -0.20400 D65 -0.02304 -0.00000 -0.00000 0.00000 -0.00000 -0.02304 D66 2.92301 -0.00000 -0.00000 0.00000 -0.00000 2.92301 D67 -2.84901 0.00000 -0.00000 0.00000 0.00000 -2.84900 D68 0.46869 -0.00000 -0.00000 0.00000 -0.00000 0.46869 D69 0.48420 -0.00000 -0.00000 0.00000 -0.00000 0.48420 D70 -2.48129 -0.00000 -0.00000 0.00000 -0.00000 -2.48129 D71 -0.25702 -0.00000 0.00000 -0.00000 -0.00000 -0.25702 D72 2.69608 0.00000 0.00000 -0.00000 0.00000 2.69608 D73 2.76701 0.00000 0.00000 -0.00000 -0.00000 2.76700 D74 -0.24009 0.00000 0.00000 -0.00000 -0.00000 -0.24009 D75 -0.09115 0.00000 0.00001 -0.00000 0.00001 -0.09114 D76 3.02333 0.00000 0.00002 -0.00000 0.00001 3.02334 D77 1.24783 0.00000 0.00001 -0.00000 0.00001 1.24784 D78 -1.92087 0.00000 0.00002 -0.00001 0.00001 -1.92086 D79 -2.68775 0.00000 0.00001 -0.00000 0.00001 -2.68775 D80 0.42673 0.00000 0.00001 -0.00001 0.00001 0.42674 D81 0.00534 -0.00000 -0.00000 0.00000 0.00000 0.00534 D82 -3.13557 -0.00000 -0.00000 -0.00000 -0.00001 -3.13557 D83 3.13997 0.00000 0.00000 0.00001 0.00001 3.13998 D84 -0.00094 -0.00000 -0.00000 0.00000 0.00000 -0.00094 D85 3.14121 -0.00000 -0.00000 0.00006 0.00005 3.14127 D86 -0.00039 0.00000 -0.00000 0.00006 0.00006 -0.00034 D87 -0.00109 0.00000 0.00000 0.00006 0.00006 -0.00103 D88 3.14049 0.00000 0.00000 0.00006 0.00006 3.14055 D89 -3.14151 0.00000 0.00000 0.00000 0.00001 -3.14150 D90 0.00024 0.00000 0.00000 0.00001 0.00001 0.00025 D91 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D92 -3.14133 -0.00000 -0.00000 0.00001 0.00001 -3.14133 D93 -3.14143 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D94 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D95 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D96 -3.14151 0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00023 -0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D98 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D99 3.14121 0.00000 0.00000 -0.00001 -0.00000 3.14120 D100 -0.00026 0.00000 0.00000 -0.00000 -0.00000 -0.00026 D101 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 0.00000 -0.00000 -3.14127 D103 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D104 0.00020 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D105 0.00012 0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D108 -0.00022 0.00000 0.00000 -0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 -0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.477131D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732963 5.276225 7.319055 2 9 0 -1.124213 7.878435 3.771779 3 9 0 3.834154 9.718471 3.960910 4 8 0 3.139127 5.677429 4.877605 5 1 0 3.376317 5.429708 3.957939 6 7 0 5.318634 7.406507 0.969555 7 7 0 4.495101 6.001963 2.519048 8 7 0 4.997060 7.113091 3.110136 9 7 0 2.016956 7.547544 8.471803 10 7 0 -0.448103 9.374166 15.437737 11 6 0 4.708277 6.228149 1.237145 12 6 0 5.478270 7.936416 2.169366 13 6 0 4.934057 7.260086 4.554967 14 6 0 3.530420 6.987306 5.059257 15 6 0 2.380807 8.044522 4.920489 16 6 0 1.044586 7.520282 4.566438 17 6 0 0.090860 8.347845 4.105437 18 6 0 0.283469 9.778377 4.193786 19 6 0 1.558940 10.217539 4.182576 20 6 0 2.589601 9.395880 4.384300 21 6 0 3.039573 7.615157 6.291353 22 6 0 2.290468 6.927916 7.363235 23 6 0 1.089983 5.482141 8.895540 24 6 0 1.333186 6.743673 9.357339 25 6 0 0.942600 7.293540 10.668630 26 6 0 0.246681 6.522415 11.606440 27 6 0 -0.113127 7.052099 12.832617 28 6 0 0.221114 8.374169 13.142850 29 6 0 0.916052 9.154780 12.215161 30 6 0 1.270732 8.614339 10.991091 31 6 0 -0.149256 8.927515 14.412527 32 1 0 4.413431 5.518994 0.476989 33 1 0 5.925097 8.892308 2.399096 34 1 0 0.837676 6.466698 4.694699 35 1 0 -0.579326 10.398609 4.430577 36 1 0 3.646628 8.420317 6.691224 37 1 0 0.580392 4.667298 9.387211 38 1 0 -0.020183 5.496156 11.383109 39 1 0 -0.652031 6.446632 13.551944 40 1 0 1.174930 10.179361 12.455884 41 1 0 1.808970 9.212628 10.267080 42 1 0 5.278728 8.256703 4.810843 43 1 0 5.595398 6.522607 5.016233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245772 0.000000 3 F 5.951949 5.292155 0.000000 4 O 2.845864 4.923754 4.201597 0.000000 5 H 3.744499 5.126957 4.313133 0.981535 0.000000 6 N 7.596795 7.041694 4.061657 4.797168 4.075631 7 N 5.585353 6.055342 4.040823 2.739850 1.910382 8 N 5.634129 6.204313 2.977276 2.938875 2.485831 9 N 2.562884 5.662743 5.325719 4.204148 5.167984 10 N 9.352174 11.780870 12.254543 11.749488 12.726771 11 C 6.837272 6.570064 4.512796 4.002308 3.132785 12 C 6.900960 6.794400 3.014709 4.231923 3.728376 13 C 4.671498 6.139899 2.757960 2.414678 2.476546 14 C 3.356388 4.910938 2.959372 1.379088 1.913834 15 C 3.719717 3.692192 2.415598 2.485964 2.958850 16 C 3.617535 2.337401 3.602831 2.807140 3.190256 17 C 4.739061 1.344647 3.988954 4.125446 4.396761 18 C 5.669014 2.401965 3.558818 5.043825 5.341559 19 C 5.855286 3.583221 2.339830 4.857228 5.126075 20 C 5.130124 4.058354 1.353601 3.791069 4.065861 21 C 2.869496 4.873878 3.238249 2.400704 3.214717 22 C 1.743802 5.045997 4.663259 2.909003 3.875531 23 C 1.714972 6.074357 7.058863 4.514524 5.441505 24 C 2.543192 6.206849 6.650241 4.946344 5.920677 25 C 3.989221 7.223598 7.696420 6.400978 7.377684 26 C 4.705708 8.068460 9.029887 7.372751 8.335958 27 C 6.079567 9.154447 10.069645 8.703395 9.673070 28 C 6.767535 9.480118 9.958375 9.170686 10.148288 29 C 6.299396 8.779661 8.773012 8.418656 9.386735 30 C 4.984026 7.641713 7.563973 7.034988 8.002537 31 C 8.197073 10.736695 11.212916 10.596757 11.574227 32 H 7.352396 6.862077 5.487155 4.584144 3.633262 33 H 7.406487 7.252928 2.737489 4.923422 4.573387 34 H 3.017617 2.587236 4.482338 2.439893 2.839517 35 H 6.318925 2.661238 4.490210 6.026298 6.368710 36 H 3.733846 5.619405 3.029023 3.327192 4.060500 37 H 2.444684 6.689556 8.096052 5.282427 6.154305 38 H 4.431526 8.051489 9.368720 7.234341 8.165402 39 H 6.775467 9.895688 11.082361 9.497827 10.454983 40 H 7.123143 9.273295 8.913388 9.030824 9.981001 41 H 4.918526 7.250694 6.642667 6.581291 7.521457 42 H 5.267526 6.497722 2.223948 3.351866 3.512623 43 H 4.666355 6.967073 3.798583 2.601309 2.690491 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197847 6.630634 6.149572 0.000000 10 N 15.698893 14.237259 13.664991 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830982 15.431866 12 C 1.321300 2.197955 1.339581 7.200877 14.602695 13 C 3.608950 2.433212 1.453655 4.892209 12.323622 14 C 4.483203 2.890359 2.442525 3.774905 11.368315 15 C 4.964652 3.795945 3.315074 3.604332 10.971928 16 C 5.587307 4.289889 4.231863 4.024690 11.128798 17 C 6.168428 5.236137 5.156165 4.838954 11.391436 18 C 6.432287 5.899482 5.522317 5.126697 11.274973 19 C 5.688647 5.399949 4.754829 5.073078 11.463775 20 C 4.802677 4.316105 3.553938 4.522383 11.463271 21 C 5.793029 4.353302 3.768814 2.409291 9.945569 22 C 7.090698 5.402217 5.044679 1.299104 8.870258 23 C 9.187269 7.247392 7.169110 2.303199 7.766203 24 C 9.310106 7.570341 7.251757 1.377652 6.860300 25 C 10.641170 8.983547 8.579163 2.458619 5.385856 26 C 11.817345 10.044930 9.752034 3.743088 4.826390 27 C 13.052275 11.344966 10.983822 4.878465 3.505832 28 C 13.232921 11.694421 11.182814 5.072183 2.591206 29 C 12.202576 10.805761 10.184528 4.219944 3.506286 30 C 10.875457 9.433800 8.845830 2.835792 4.827462 31 C 14.591943 13.098998 12.550727 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589247 16.196322 33 H 2.149183 3.226976 2.128954 7.345728 14.520882 34 H 5.902451 4.280910 4.497681 4.101883 11.203547 35 H 7.464401 6.980992 6.605624 5.585764 11.055509 36 H 6.046562 4.896467 4.044341 2.566715 9.704542 37 H 10.040476 8.017353 8.055466 3.346268 7.734421 38 H 11.857256 9.960683 9.809653 4.102906 5.626907 39 H 13.960184 12.182590 11.890658 5.843230 3.488303 40 H 12.521772 11.278958 10.552426 4.848543 3.489129 41 H 10.100682 8.806569 8.111338 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954260 12.123374 43 H 4.151323 2.778067 2.083239 5.079046 12.379945 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481926 2.538638 0.000000 14 C 4.070897 3.611981 1.516217 0.000000 15 C 4.720523 4.144230 2.695928 1.567983 0.000000 16 C 5.116290 5.057339 3.898180 2.589653 1.478400 17 C 5.834445 5.739498 4.984160 3.819871 2.449525 18 C 6.397246 5.871716 5.300962 4.368273 2.816590 19 C 5.874446 4.961622 4.502956 3.884548 2.437619 20 C 4.942458 3.921783 3.176037 2.672440 1.468762 21 C 5.500307 4.800128 2.594259 1.467374 1.580378 22 C 6.623025 6.177009 3.871082 2.617121 2.687375 23 C 8.502916 8.397735 6.064534 4.789396 4.902352 24 C 8.808777 8.382799 6.024594 4.833291 4.740818 25 C 10.211184 9.655210 7.301351 6.185115 5.972733 26 C 11.292241 10.882430 8.499348 7.339255 7.181451 27 C 12.584903 12.072724 9.697258 8.585147 8.355021 28 C 12.902939 12.175659 9.859247 8.844171 8.507654 29 C 11.977603 11.100282 8.855101 7.920848 7.522661 30 C 10.613674 9.797234 7.528456 6.552868 6.197514 31 C 14.299402 13.510971 11.215698 10.236605 9.863047 32 H 1.080589 3.137188 4.464567 4.892119 5.500413 33 H 3.150956 1.079889 2.879946 4.054623 4.431495 34 H 5.195491 5.483839 4.174844 2.766731 2.218505 35 H 7.453152 6.918811 6.345328 5.377940 3.813676 36 H 5.973246 4.902680 2.750855 2.174935 2.208852 37 H 9.268186 9.315237 7.001967 5.728550 5.882070 38 H 11.217608 11.003678 8.618554 7.404148 7.350129 39 H 13.432606 13.013959 10.621285 9.482139 9.287270 40 H 12.407930 11.373742 9.223757 8.393309 7.924258 41 H 9.942475 8.981395 6.797560 5.919195 5.502500 42 H 4.148706 2.668296 1.085134 2.174778 2.907746 43 H 3.892968 3.180759 1.092710 2.117057 3.557947 16 17 18 19 20 16 C 0.000000 17 C 1.344238 0.000000 18 C 2.411879 1.446141 0.000000 19 C 2.772564 2.378438 1.349006 0.000000 20 C 2.436824 2.723940 2.345388 1.333446 0.000000 21 C 2.638997 3.742989 4.083555 3.662186 2.647697 22 C 3.118525 4.179440 4.711537 4.633934 3.879998 23 C 4.785102 5.670590 6.419860 6.697458 6.157718 24 C 4.862011 5.630205 6.080593 6.236736 5.774417 25 C 6.107255 6.701680 6.966525 7.141326 6.828268 26 C 7.155000 7.721497 8.096300 8.395815 8.118212 27 C 8.359977 8.825204 9.067485 9.361571 9.174535 28 C 8.658065 9.038390 9.058777 9.245231 9.130489 29 C 7.822473 8.191441 8.070409 8.128049 8.011322 30 C 6.521064 6.991090 6.966565 7.000656 6.782323 31 C 10.017537 10.326169 10.263230 10.451507 10.406058 32 H 5.663732 6.312896 7.000965 6.629919 5.798593 33 H 5.513547 6.102979 5.986150 4.899016 3.914096 34 H 1.081342 2.108004 3.394890 3.853739 3.427199 35 H 3.307615 2.181856 1.088657 2.160202 3.324110 36 H 3.477844 4.397162 4.403676 3.725823 2.718625 37 H 5.620930 6.456253 7.292665 7.671438 7.171159 38 H 7.190120 7.817223 8.373529 8.754014 8.426277 39 H 9.207093 9.664522 9.977515 10.338916 10.161296 40 H 8.326528 8.617402 8.319721 8.282303 8.231987 41 H 5.995468 6.454888 6.287457 6.171996 5.937176 42 H 4.304649 5.236400 5.258219 4.251637 2.951452 43 H 4.680551 5.870348 6.284349 5.535386 4.205930 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283178 5.975518 4.405998 3.776838 2.419854 28 C 7.447337 6.306966 5.211373 4.269112 2.794650 29 C 6.478526 5.512634 4.953627 3.762258 2.420058 30 C 5.120030 4.128586 3.772886 2.484439 1.398628 31 C 8.822947 7.722898 6.621440 5.702782 4.228332 32 H 6.331525 7.342508 9.050893 9.478838 10.911701 33 H 5.010691 6.458486 8.786999 8.609264 9.786037 34 H 2.952391 3.073176 4.322045 4.697069 6.031793 35 H 4.930165 5.374189 6.847930 6.425670 7.132392 36 H 1.084756 2.125567 4.475302 3.907854 4.939753 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228583 6.869501 5.064282 4.650165 3.402000 40 H 6.932063 6.144216 5.894671 4.629253 3.402384 41 H 4.457881 3.726132 4.039134 2.673899 2.143534 42 H 2.759947 4.148504 6.475224 6.207027 7.351419 43 H 3.058077 4.073728 6.035757 6.087736 7.361553 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433682 2.452539 3.717616 32 H 11.926162 13.247705 13.643738 12.776357 11.401933 33 H 11.074113 12.194460 12.175062 11.023364 9.775621 34 H 6.937185 8.214160 8.682733 7.986819 6.666668 35 H 8.197571 9.055978 8.980132 8.023903 7.046040 36 H 6.270648 7.329699 7.304777 6.205592 4.916441 37 H 2.911666 4.247242 5.289120 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631882 9.740227 9.747595 8.640800 7.374782 43 H 8.487614 9.693476 9.917314 8.980489 7.666616 31 32 33 34 35 31 C 0.000000 32 H 15.054413 0.000000 33 H 13.461854 4.166399 0.000000 34 H 10.073025 5.610102 6.085657 0.000000 35 H 10.098931 8.023037 6.978780 4.187789 0.000000 36 H 8.618847 6.900897 4.882269 3.961433 5.184867 37 H 6.628396 9.737024 9.759628 5.032267 7.665578 38 H 4.579111 11.772889 11.295694 6.812687 8.525514 39 H 2.673605 14.052540 13.176720 8.981672 9.940963 40 H 2.673769 13.255220 11.196409 8.610088 8.217728 41 H 4.593547 10.782951 8.885396 6.287684 6.416796 42 H 11.050128 5.198662 2.576492 4.789629 6.248933 43 H 11.272753 4.796773 3.545926 4.768902 7.313932 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634005 2.243057 0.000000 39 H 8.333270 4.693602 2.450812 0.000000 40 H 6.514203 6.336645 4.950915 4.297953 0.000000 41 H 4.097742 4.789948 4.289929 4.949505 2.475368 42 H 2.495266 7.476720 8.882216 10.717141 8.887318 43 H 3.194464 6.906367 8.551343 10.578020 9.394722 41 42 43 41 H 0.000000 42 H 6.536324 0.000000 43 H 7.010324 1.774698 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): 0.3202107 0.0637646 0.0616382 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 2859.4089156168 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000029 0.000025 -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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 603. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3426 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 603. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1843 675. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000000966 0.000000114 -0.000000524 2 9 0.000000536 0.000001895 -0.000000491 3 9 0.000001416 -0.000000062 0.000000645 4 8 -0.000000444 -0.000000002 -0.000000211 5 1 -0.000000385 0.000000083 -0.000000208 6 7 0.000000838 -0.000000170 0.000000500 7 7 0.000000041 -0.000000163 0.000000068 8 7 0.000000419 -0.000000383 0.000000444 9 7 -0.000000293 -0.000000251 -0.000000033 10 7 -0.000000628 -0.000000636 -0.000000218 11 6 0.000000377 0.000000131 0.000000064 12 6 0.000000954 -0.000000468 0.000000549 13 6 0.000000226 -0.000000675 0.000000431 14 6 0.000000129 -0.000000149 0.000000085 15 6 0.000000391 0.000000190 0.000000170 16 6 0.000000427 0.000000870 -0.000000178 17 6 0.000000866 0.000001453 -0.000000149 18 6 0.000001283 0.000001223 0.000000116 19 6 0.000001453 0.000000828 0.000000376 20 6 0.000001085 0.000000274 0.000000455 21 6 0.000000053 -0.000000258 0.000000087 22 6 -0.000000324 -0.000000152 -0.000000100 23 6 -0.000001154 0.000000047 -0.000000548 24 6 -0.000000736 -0.000000101 -0.000000292 25 6 -0.000000703 -0.000000228 -0.000000260 26 6 -0.000001176 -0.000000106 -0.000000512 27 6 -0.000001163 -0.000000173 -0.000000476 28 6 -0.000000697 -0.000000401 -0.000000142 29 6 -0.000000243 -0.000000546 0.000000135 30 6 -0.000000229 -0.000000438 0.000000046 31 6 -0.000000677 -0.000000427 -0.000000008 32 1 0.000000178 0.000000326 -0.000000034 33 1 0.000001241 -0.000000661 0.000000841 34 1 -0.000000112 0.000000995 -0.000000415 35 1 0.000001549 0.000001567 0.000000084 36 1 0.000000377 -0.000000556 0.000000388 37 1 -0.000001572 0.000000158 -0.000000815 38 1 -0.000001572 0.000000025 -0.000000755 39 1 -0.000001542 -0.000000125 -0.000000670 40 1 0.000000161 -0.000000656 0.000000340 41 1 0.000000130 -0.000000500 0.000000251 42 1 0.000000611 -0.000000857 0.000000619 43 1 -0.000000125 -0.000001037 0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001895 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000033 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 25 26 28 39 56 DE= 1.96D-11 DEPred=-2.48D-11 R=-7.89D-01 Trust test=-7.89D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= -1 0 0 -1 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 1 0 1 0 Eigenvalues --- 0.00082 0.00179 0.00251 0.00347 0.00922 Eigenvalues --- 0.01206 0.01455 0.01541 0.01625 0.01833 Eigenvalues --- 0.01851 0.01942 0.02001 0.02038 0.02106 Eigenvalues --- 0.02127 0.02164 0.02171 0.02188 0.02216 Eigenvalues --- 0.02231 0.02236 0.02277 0.02324 0.02384 Eigenvalues --- 0.02461 0.02552 0.02587 0.02621 0.02794 Eigenvalues --- 0.03319 0.03810 0.04206 0.05291 0.05598 Eigenvalues --- 0.05774 0.05884 0.06533 0.06657 0.07509 Eigenvalues --- 0.07672 0.08417 0.09201 0.10045 0.12503 Eigenvalues --- 0.13000 0.14206 0.15661 0.15881 0.15952 Eigenvalues --- 0.15988 0.15999 0.16004 0.16014 0.16136 Eigenvalues --- 0.16515 0.17836 0.19630 0.20219 0.21298 Eigenvalues --- 0.22002 0.22278 0.22883 0.22920 0.24005 Eigenvalues --- 0.24016 0.24297 0.24330 0.24662 0.24988 Eigenvalues --- 0.25128 0.25835 0.26133 0.26740 0.27676 Eigenvalues --- 0.29329 0.29893 0.30554 0.31930 0.32198 Eigenvalues --- 0.33161 0.34119 0.34399 0.34921 0.35037 Eigenvalues --- 0.35155 0.35298 0.35362 0.35426 0.35455 Eigenvalues --- 0.35477 0.35620 0.35631 0.35857 0.35898 Eigenvalues --- 0.36017 0.36243 0.36761 0.40374 0.42220 Eigenvalues --- 0.42753 0.43491 0.43701 0.46019 0.46294 Eigenvalues --- 0.46919 0.48034 0.48241 0.49204 0.49244 Eigenvalues --- 0.50793 0.51310 0.51944 0.53074 0.53756 Eigenvalues --- 0.54256 0.56250 0.57102 0.58849 0.60876 Eigenvalues --- 0.65039 0.67960 1.32582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-1.74744218D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.22077932D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004027 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.24083 0.00000 0.00000 -0.00000 -0.00000 3.24083 R3 2.54101 0.00000 0.00000 0.00000 0.00000 2.54101 R4 2.55794 0.00000 0.00000 0.00000 0.00000 2.55794 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60610 -0.00000 0.00000 -0.00000 -0.00000 2.60610 R7 2.55824 -0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49689 -0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56053 0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53144 0.00000 0.00000 -0.00000 -0.00000 2.53144 R12 2.74701 0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60338 -0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96306 0.00000 0.00000 0.00000 0.00000 2.96306 R22 2.77293 0.00000 0.00000 -0.00000 -0.00000 2.77293 R23 2.79377 -0.00000 0.00000 -0.00000 -0.00000 2.79377 R24 2.77556 0.00000 0.00000 -0.00000 -0.00000 2.77556 R25 2.98648 -0.00000 0.00000 -0.00000 -0.00000 2.98648 R26 2.54024 -0.00000 0.00000 0.00000 0.00000 2.54024 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73281 -0.00000 0.00000 -0.00000 -0.00000 2.73281 R29 2.54925 -0.00000 0.00000 0.00000 0.00000 2.54925 R30 2.05726 -0.00000 0.00000 -0.00000 -0.00000 2.05726 R31 2.51985 0.00000 0.00000 0.00000 0.00000 2.51985 R32 2.79168 -0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R41 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R44 2.70927 -0.00000 0.00000 -0.00000 -0.00000 2.70927 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 -0.00000 0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 -0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79678 0.00000 0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 0.00000 0.00000 0.00000 1.79616 A5 1.90786 -0.00000 0.00000 -0.00000 -0.00000 1.90786 A6 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28028 0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 0.00000 0.00000 -0.00000 -0.00000 1.95486 A9 1.99789 0.00000 0.00000 0.00000 0.00000 1.99789 A10 2.15941 0.00000 0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 -0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21201 -0.00000 0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93105 -0.00000 0.00000 -0.00000 -0.00000 1.93105 A16 1.88965 0.00000 0.00000 0.00000 0.00000 1.88965 A17 1.90190 0.00000 0.00000 -0.00000 -0.00000 1.90190 A18 1.96151 0.00000 0.00000 0.00000 0.00000 1.96151 A19 1.87389 0.00000 0.00000 -0.00000 -0.00000 1.87389 A20 1.90506 -0.00000 0.00000 0.00000 0.00000 1.90506 A21 1.97114 -0.00000 0.00000 -0.00000 -0.00000 1.97114 A22 2.00505 -0.00000 0.00000 0.00000 0.00000 2.00505 A23 2.00654 -0.00000 0.00000 0.00000 0.00000 2.00655 A24 2.12704 0.00000 0.00000 -0.00000 -0.00000 2.12704 A25 2.10826 0.00000 0.00000 0.00000 0.00000 2.10826 A26 2.03172 -0.00000 0.00000 -0.00000 -0.00000 2.03172 A27 2.15129 0.00000 0.00000 -0.00000 -0.00000 2.15129 A28 1.94692 0.00000 0.00000 0.00000 0.00000 1.94692 A29 2.08076 -0.00000 0.00000 -0.00000 -0.00000 2.08076 A30 2.10293 0.00000 0.00000 0.00000 0.00000 2.10294 A31 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A32 2.08293 0.00000 0.00000 0.00000 0.00000 2.08293 A33 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A34 2.10750 -0.00000 0.00000 -0.00000 -0.00000 2.10750 A35 2.07241 -0.00000 0.00000 0.00000 0.00000 2.07241 A36 2.08696 0.00000 0.00000 0.00000 0.00000 2.08696 A37 2.03471 0.00000 0.00000 0.00000 0.00000 2.03471 A38 2.06157 -0.00000 0.00000 -0.00000 -0.00000 2.06157 A39 2.17204 -0.00000 0.00000 -0.00000 -0.00000 2.17204 A40 2.12815 -0.00000 0.00000 -0.00000 -0.00000 2.12815 A41 2.05348 0.00000 0.00000 -0.00000 -0.00000 2.05348 A42 2.11354 -0.00000 0.00000 -0.00000 -0.00000 2.11354 A43 2.10864 -0.00000 0.00000 0.00000 0.00000 2.10864 A44 2.18929 -0.00000 0.00000 0.00000 0.00000 2.18929 A45 2.02630 -0.00000 0.00000 -0.00000 -0.00000 2.02630 A46 2.14647 -0.00000 0.00000 -0.00000 -0.00000 2.14647 A47 1.92983 0.00000 0.00000 -0.00000 -0.00000 1.92983 A48 1.94079 0.00000 0.00000 0.00000 0.00000 1.94079 A49 1.98896 0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19489 -0.00000 0.00000 -0.00000 -0.00000 2.19489 A51 2.09905 0.00000 0.00000 0.00000 0.00000 2.09905 A52 1.93382 -0.00000 0.00000 0.00000 0.00000 1.93382 A53 2.10020 -0.00000 0.00000 -0.00000 -0.00000 2.10020 A54 2.24914 0.00000 0.00000 0.00000 0.00000 2.24914 A55 1.99344 -0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 -0.00000 0.00000 -0.00000 -0.00000 2.07771 A57 2.21203 0.00000 0.00000 0.00000 0.00000 2.21203 A58 2.12019 0.00000 0.00000 0.00000 0.00000 2.12019 A59 2.08866 0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 -0.00000 0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 0.00000 0.00000 0.00000 0.00000 2.10874 A62 2.10157 -0.00000 0.00000 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0.00000 1.18541 D23 2.25193 0.00000 0.00000 0.00001 0.00001 2.25194 D24 0.09526 0.00000 0.00000 0.00000 0.00000 0.09526 D25 -1.97484 -0.00000 0.00000 0.00000 0.00000 -1.97484 D26 -0.00786 -0.00000 0.00000 -0.00000 -0.00000 -0.00786 D27 -3.12539 -0.00000 0.00000 -0.00000 -0.00000 -3.12539 D28 0.00161 0.00000 0.00000 0.00000 0.00000 0.00162 D29 -3.14060 0.00000 0.00000 -0.00000 -0.00000 -3.14060 D30 1.14998 0.00000 0.00000 0.00000 0.00000 1.14998 D31 -1.34990 0.00000 0.00000 0.00000 0.00000 -1.34990 D32 -2.65845 0.00000 0.00000 0.00000 0.00000 -2.65845 D33 -3.01855 -0.00000 0.00000 0.00000 0.00000 -3.01855 D34 0.76475 0.00000 0.00000 0.00000 0.00000 0.76476 D35 -0.54380 -0.00000 0.00000 0.00000 0.00000 -0.54380 D36 -0.92350 0.00000 0.00000 0.00000 0.00000 -0.92350 D37 2.85981 0.00000 0.00000 0.00000 0.00000 2.85981 D38 1.55125 0.00000 0.00000 0.00000 0.00000 1.55126 D39 -0.03816 0.00000 0.00000 0.00000 0.00000 -0.03816 D40 -2.56369 0.00000 0.00000 0.00000 0.00000 -2.56369 D41 2.45035 -0.00000 0.00000 0.00000 0.00000 2.45035 D42 -0.07518 -0.00000 0.00000 0.00000 0.00000 -0.07518 D43 0.10051 -0.00000 0.00000 -0.00000 -0.00000 0.10051 D44 2.67379 0.00000 0.00000 -0.00000 -0.00000 2.67379 D45 -2.36170 -0.00000 0.00000 -0.00000 -0.00000 -2.36171 D46 0.21158 0.00000 0.00000 -0.00000 -0.00000 0.21158 D47 -2.85276 0.00000 0.00000 0.00001 0.00001 -2.85275 D48 0.30327 0.00000 0.00000 0.00001 0.00001 0.30328 D49 -0.25742 0.00000 0.00000 0.00000 0.00000 -0.25741 D50 2.89862 0.00000 0.00000 0.00000 0.00000 2.89862 D51 2.32167 -0.00000 0.00000 0.00001 0.00001 2.32168 D52 -0.80548 0.00000 0.00000 0.00001 0.00001 -0.80547 D53 0.03072 -0.00000 0.00000 -0.00001 -0.00001 0.03070 D54 3.04231 -0.00000 0.00000 -0.00001 -0.00001 3.04230 D55 -2.52080 -0.00000 0.00000 -0.00001 -0.00001 -2.52081 D56 0.49079 -0.00000 0.00000 -0.00001 -0.00001 0.49078 D57 1.19139 0.00000 0.00000 -0.00001 -0.00001 1.19138 D58 -2.08021 0.00000 0.00000 -0.00001 -0.00001 -2.08022 D59 -0.21487 -0.00000 0.00000 -0.00000 -0.00000 -0.21488 D60 -2.56671 0.00000 0.00000 -0.00000 -0.00000 -2.56671 D61 2.31336 -0.00000 0.00000 0.00000 0.00000 2.31336 D62 -0.03848 -0.00000 0.00000 0.00000 0.00000 -0.03848 D63 3.13313 0.00000 0.00000 -0.00000 -0.00000 3.13313 D64 -0.20400 0.00000 0.00000 -0.00000 -0.00000 -0.20401 D65 -0.02304 -0.00000 0.00000 -0.00000 -0.00000 -0.02304 D66 2.92301 -0.00000 0.00000 -0.00000 -0.00000 2.92301 D67 -2.84900 -0.00000 0.00000 -0.00000 -0.00000 -2.84901 D68 0.46869 -0.00000 0.00000 -0.00000 -0.00000 0.46869 D69 0.48420 -0.00000 0.00000 -0.00000 -0.00000 0.48420 D70 -2.48129 -0.00000 0.00000 -0.00000 -0.00000 -2.48129 D71 -0.25702 0.00000 0.00000 -0.00000 -0.00000 -0.25702 D72 2.69608 0.00000 0.00000 0.00000 0.00000 2.69608 D73 2.76700 0.00000 0.00000 0.00001 0.00001 2.76701 D74 -0.24009 0.00000 0.00000 0.00000 0.00000 -0.24008 D75 -0.09114 0.00000 0.00000 0.00002 0.00002 -0.09112 D76 3.02334 0.00000 0.00000 0.00002 0.00002 3.02337 D77 1.24784 0.00000 0.00000 0.00002 0.00002 1.24786 D78 -1.92086 0.00000 0.00000 0.00002 0.00002 -1.92084 D79 -2.68775 -0.00000 0.00000 0.00002 0.00002 -2.68773 D80 0.42674 0.00000 0.00000 0.00002 0.00002 0.42676 D81 0.00534 -0.00000 0.00000 -0.00000 -0.00000 0.00534 D82 -3.13557 -0.00000 0.00000 0.00000 0.00000 -3.13557 D83 3.13998 0.00000 0.00000 -0.00001 -0.00001 3.13997 D84 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D85 3.14127 -0.00000 0.00000 -0.00007 -0.00007 3.14120 D86 -0.00034 -0.00000 0.00000 -0.00007 -0.00007 -0.00041 D87 -0.00103 -0.00000 0.00000 -0.00008 -0.00008 -0.00111 D88 3.14055 -0.00000 0.00000 -0.00007 -0.00007 3.14047 D89 -3.14150 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D90 0.00025 0.00000 0.00000 -0.00001 -0.00001 0.00025 D91 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D92 -3.14133 -0.00000 0.00000 -0.00001 -0.00001 -3.14134 D93 -3.14144 -0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D95 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00015 D96 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D98 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14120 0.00000 0.00000 0.00001 0.00001 3.14121 D100 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D101 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D104 0.00019 -0.00000 0.00000 0.00000 0.00000 0.00019 D105 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 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=-1.270023D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733018 5.276207 7.319077 2 9 0 -1.124214 7.878406 3.771808 3 9 0 3.834145 9.718474 3.960915 4 8 0 3.139143 5.677427 4.877606 5 1 0 3.376326 5.429709 3.957937 6 7 0 5.318610 7.406524 0.969541 7 7 0 4.495088 6.001976 2.519037 8 7 0 4.997053 7.113102 3.110125 9 7 0 2.016966 7.547543 8.471804 10 7 0 -0.448141 9.374182 15.437717 11 6 0 4.708254 6.228166 1.237133 12 6 0 5.478256 7.936429 2.169353 13 6 0 4.934061 7.260093 4.554956 14 6 0 3.530430 6.987305 5.059257 15 6 0 2.380811 8.044517 4.920499 16 6 0 1.044591 7.520269 4.566458 17 6 0 0.090858 8.347825 4.105458 18 6 0 0.283460 9.778357 4.193798 19 6 0 1.558928 10.217529 4.182582 20 6 0 2.589594 9.395875 4.384307 21 6 0 3.039589 7.615153 6.291356 22 6 0 2.290492 6.927909 7.363243 23 6 0 1.090029 5.482127 8.895557 24 6 0 1.333205 6.743669 9.357345 25 6 0 0.942605 7.293541 10.668629 26 6 0 0.246622 6.522440 11.606410 27 6 0 -0.113197 7.052127 12.832583 28 6 0 0.221098 8.374178 13.142839 29 6 0 0.916097 9.154767 12.215178 30 6 0 1.270788 8.614321 10.991113 31 6 0 -0.149284 8.927528 14.412511 32 1 0 4.413401 5.519013 0.476977 33 1 0 5.925084 8.892320 2.399082 34 1 0 0.837686 6.466685 4.694727 35 1 0 -0.579338 10.398585 4.430588 36 1 0 3.646644 8.420316 6.691223 37 1 0 0.580457 4.667277 9.387237 38 1 0 -0.020290 5.496197 11.383059 39 1 0 -0.652152 6.446679 13.551887 40 1 0 1.175016 10.179333 12.455919 41 1 0 1.809074 9.212593 10.267122 42 1 0 5.278731 8.256710 4.810832 43 1 0 5.595409 6.522615 5.016215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245792 0.000000 3 F 5.951951 5.292158 0.000000 4 O 2.845864 4.923750 4.201597 0.000000 5 H 3.744500 5.126951 4.313133 0.981535 0.000000 6 N 7.596797 7.041687 4.061658 4.797169 4.075632 7 N 5.585351 6.055327 4.040819 2.739848 1.910380 8 N 5.634126 6.204307 2.977275 2.938874 2.485831 9 N 2.562884 5.662724 5.325711 4.204150 5.167986 10 N 9.352174 11.780825 12.254529 11.749491 12.726773 11 C 6.837272 6.570050 4.512794 4.002307 3.132785 12 C 6.900960 6.794398 3.014711 4.231924 3.728376 13 C 4.671492 6.139897 2.757959 2.414678 2.476545 14 C 3.356386 4.910936 2.959372 1.379088 1.913834 15 C 3.719725 3.692192 2.415598 2.485966 2.958851 16 C 3.617548 2.337401 3.602832 2.807139 3.190255 17 C 4.739080 1.344647 3.988956 4.125443 4.396756 18 C 5.669034 2.401965 3.558818 5.043823 5.341554 19 C 5.855302 3.583222 2.339830 4.857228 5.126073 20 C 5.130133 4.058354 1.353602 3.791069 4.065860 21 C 2.869496 4.873878 3.238245 2.400705 3.214717 22 C 1.743803 5.045995 4.663256 2.909005 3.875532 23 C 1.714972 6.074359 7.058860 4.514525 5.441506 24 C 2.543193 6.206831 6.650234 4.946346 5.920678 25 C 3.989221 7.223568 7.696410 6.400980 7.377686 26 C 4.705709 8.068384 9.029870 7.372756 8.335961 27 C 6.079568 9.154372 10.069627 8.703400 9.673073 28 C 6.767536 9.480078 9.958362 9.170689 10.148290 29 C 6.299396 8.779662 8.773005 8.418657 9.386736 30 C 4.984026 7.641725 7.563969 7.034988 8.002537 31 C 8.197074 10.736652 11.212901 10.596760 11.574229 32 H 7.352397 6.862057 5.487152 4.584143 3.633261 33 H 7.406486 7.252931 2.737495 4.923423 4.573388 34 H 3.017626 2.587236 4.482341 2.439892 2.839519 35 H 6.318949 2.661237 4.490209 6.026298 6.368706 36 H 3.733843 5.619407 3.029018 3.327192 4.060500 37 H 2.444684 6.689566 8.096051 5.282428 6.154306 38 H 4.431527 8.051379 9.368698 7.234347 8.165406 39 H 6.775468 9.895586 11.082339 9.497832 10.454986 40 H 7.123143 9.273322 8.913386 9.030824 9.981002 41 H 4.918525 7.250747 6.642670 6.581289 7.521456 42 H 5.267520 6.497722 2.223947 3.351865 3.512622 43 H 4.666345 6.967070 3.798582 2.601308 2.690488 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197847 6.630634 6.149574 0.000000 10 N 15.698891 14.237260 13.664997 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830980 15.431863 12 C 1.321300 2.197955 1.339581 7.200879 14.602698 13 C 3.608950 2.433212 1.453655 4.892215 12.323634 14 C 4.483203 2.890356 2.442524 3.774906 11.368316 15 C 4.964652 3.795941 3.315073 3.604322 10.971912 16 C 5.587306 4.289881 4.231861 4.024672 11.128769 17 C 6.168420 5.236123 5.156159 4.838938 11.391401 18 C 6.432275 5.899466 5.522309 5.126686 11.274942 19 C 5.688636 5.399936 4.754822 5.073071 11.463752 20 C 4.802673 4.316097 3.553935 4.522374 11.463253 21 C 5.793028 4.353299 3.768813 2.409291 9.945569 22 C 7.090698 5.402215 5.044679 1.299104 8.870258 23 C 9.187270 7.247391 7.169110 2.303199 7.766203 24 C 9.310106 7.570341 7.251759 1.377652 6.860300 25 C 10.641169 8.983547 8.579166 2.458619 5.385856 26 C 11.817345 10.044934 9.752043 3.743088 4.826390 27 C 13.052274 11.344969 10.983831 4.878465 3.505831 28 C 13.232920 11.694422 11.182818 5.072183 2.591206 29 C 12.202574 10.805758 10.184527 4.219944 3.506286 30 C 10.875455 9.433797 8.845828 2.835791 4.827462 31 C 14.591941 13.098999 12.550731 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589243 16.196316 33 H 2.149183 3.226975 2.128954 7.345731 14.520887 34 H 5.902456 4.280908 4.497683 4.101862 11.203514 35 H 7.464387 6.980975 6.605616 5.585755 11.055473 36 H 6.046560 4.896465 4.044339 2.566720 9.704549 37 H 10.040476 8.017351 8.055465 3.346268 7.734421 38 H 11.857257 9.960689 9.809666 4.102906 5.626907 39 H 13.960184 12.182595 11.890670 5.843230 3.488302 40 H 12.521770 11.278954 10.552422 4.848543 3.489129 41 H 10.100680 8.806563 8.111331 2.457392 5.644128 42 H 3.934453 3.309116 2.068717 4.954265 12.123385 43 H 4.151323 2.778069 2.083239 5.079058 12.379969 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481926 2.538638 0.000000 14 C 4.070896 3.611982 1.516217 0.000000 15 C 4.720520 4.144232 2.695928 1.567985 0.000000 16 C 5.116284 5.057340 3.898179 2.589652 1.478400 17 C 5.834431 5.739496 4.984158 3.819870 2.449525 18 C 6.397228 5.871711 5.300961 4.368273 2.816590 19 C 5.874431 4.961617 4.502956 3.884549 2.437620 20 C 4.942449 3.921782 3.176037 2.672441 1.468761 21 C 5.500304 4.800128 2.594258 1.467374 1.580378 22 C 6.623023 6.177010 3.871083 2.617121 2.687373 23 C 8.502916 8.397735 6.064533 4.789396 4.902352 24 C 8.808776 8.382801 6.024599 4.833291 4.740811 25 C 10.211182 9.655212 7.301358 6.185116 5.972721 26 C 11.292239 10.882436 8.499366 7.339258 7.181427 27 C 12.584901 12.072730 9.697276 8.585150 8.354997 28 C 12.902937 12.175662 9.859257 8.844173 8.507639 29 C 11.977601 11.100281 8.855101 7.920847 7.522658 30 C 10.613672 9.797233 7.528454 6.552867 6.197514 31 C 14.299399 13.510974 11.215709 10.236607 9.863031 32 H 1.080589 3.137188 4.464567 4.892117 5.500407 33 H 3.150956 1.079889 2.879945 4.054625 4.431499 34 H 5.195492 5.483845 4.174844 2.766730 2.218504 35 H 7.453133 6.918804 6.345327 5.377941 3.813677 36 H 5.973244 4.902679 2.750854 2.174935 2.208851 37 H 9.268186 9.315237 7.001964 5.728549 5.882072 38 H 11.217607 11.003687 8.618579 7.404153 7.350096 39 H 13.432605 13.013967 10.621308 9.482143 9.287239 40 H 12.407927 11.373739 9.223752 8.393308 7.924263 41 H 9.942472 8.981390 6.797547 5.919191 5.502514 42 H 4.148706 2.668296 1.085134 2.174779 2.907747 43 H 3.892969 3.180758 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344238 0.000000 18 C 2.411879 1.446140 0.000000 19 C 2.772565 2.378439 1.349006 0.000000 20 C 2.436824 2.723940 2.345387 1.333446 0.000000 21 C 2.638996 3.742991 4.083560 3.662192 2.647698 22 C 3.118521 4.179440 4.711541 4.633939 3.879998 23 C 4.785101 5.670593 6.419867 6.697465 6.157719 24 C 4.861996 5.630192 6.080585 6.236732 5.774411 25 C 6.107233 6.701657 6.966507 7.141314 6.828256 26 C 7.154952 7.721437 8.096245 8.395776 8.118185 27 C 8.359931 8.825145 9.067429 9.361532 9.174508 28 C 8.658038 9.038359 9.058750 9.245212 9.130473 29 C 7.822469 8.191443 8.070418 8.128056 8.011322 30 C 6.521066 6.991101 6.966584 7.000671 6.782327 31 C 10.017509 10.326136 10.263200 10.451485 10.406041 32 H 5.663723 6.312878 7.000942 6.629900 5.798582 33 H 5.513553 6.102982 5.986150 4.899017 3.914100 34 H 1.081342 2.108004 3.394889 3.853740 3.427200 35 H 3.307614 2.181855 1.088657 2.160202 3.324109 36 H 3.477844 4.397164 4.403683 3.725830 2.718627 37 H 5.620933 6.456263 7.292678 7.671449 7.171163 38 H 7.190055 7.817136 8.373448 8.753958 8.426240 39 H 9.207034 9.664443 9.977439 10.338862 10.161260 40 H 8.326538 8.617426 8.319754 8.282328 8.231996 41 H 5.995496 6.454936 6.287516 6.172041 5.937198 42 H 4.304650 5.236400 5.258220 4.251640 2.951454 43 H 4.680550 5.870346 6.284349 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864287 3.588322 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405999 3.776838 2.419854 28 C 7.447337 6.306966 5.211373 4.269112 2.794650 29 C 6.478525 5.512633 4.953627 3.762258 2.420058 30 C 5.120030 4.128585 3.772886 2.484439 1.398628 31 C 8.822947 7.722898 6.621440 5.702782 4.228332 32 H 6.331522 7.342506 9.050892 9.478835 10.911697 33 H 5.010692 6.458488 8.787000 8.609267 9.786041 34 H 2.952386 3.073167 4.322038 4.697049 6.031766 35 H 4.930172 5.374197 6.847942 6.425665 7.132374 36 H 1.084757 2.125568 4.475302 3.907857 4.939757 37 H 4.931712 3.482991 1.079533 2.208829 2.944551 38 H 6.307002 4.852672 2.724091 2.737089 2.160561 39 H 8.228584 6.869501 5.064283 4.650165 3.402000 40 H 6.932062 6.144216 5.894671 4.629252 3.402384 41 H 4.457880 3.726131 4.039133 2.673899 2.143534 42 H 2.759946 4.148504 6.475223 6.207032 7.351426 43 H 3.058078 4.073731 6.035757 6.087746 7.361569 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783512 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433682 2.452539 3.717616 32 H 11.926156 13.247698 13.643733 12.776353 11.401930 33 H 11.074121 12.194469 12.175067 11.023365 9.775620 34 H 6.937134 8.214111 8.682702 7.986809 6.666663 35 H 8.197508 9.055914 8.980103 8.023918 7.046066 36 H 6.270658 7.329709 7.304782 6.205593 4.916440 37 H 2.911667 4.247243 5.289121 5.314835 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397529 39 H 2.144392 1.083716 2.155258 3.402930 3.867032 40 H 3.867357 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631900 9.740245 9.747605 8.640799 7.374778 43 H 8.487650 9.693512 9.917335 8.980493 7.666615 31 32 33 34 35 31 C 0.000000 32 H 15.054407 0.000000 33 H 13.461859 4.166399 0.000000 34 H 10.072993 5.610101 6.085665 0.000000 35 H 10.098898 8.023012 6.978780 4.187788 0.000000 36 H 8.618852 6.900894 4.882269 3.961429 5.184877 37 H 6.628397 9.737024 9.759628 5.032264 7.665597 38 H 4.579111 11.772882 11.295706 6.812617 8.525421 39 H 2.673605 14.052532 13.176732 8.981610 9.940873 40 H 2.673769 13.255217 11.196406 8.610090 8.217771 41 H 4.593547 10.782949 8.885391 6.287702 6.416870 42 H 11.050139 5.198662 2.576492 4.789630 6.248935 43 H 11.272777 4.796774 3.545923 4.768901 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545746 0.000000 38 H 6.634019 2.243058 0.000000 39 H 8.333283 4.693603 2.450813 0.000000 40 H 6.514200 6.336645 4.950914 4.297953 0.000000 41 H 4.097733 4.789947 4.289929 4.949505 2.475368 42 H 2.495265 7.476716 8.882242 10.717165 8.887311 43 H 3.194466 6.906364 8.551393 10.578066 9.394715 41 42 43 41 H 0.000000 42 H 6.536309 0.000000 43 H 7.010303 1.774698 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): 0.3202115 0.0637647 0.0616383 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 2859.4094313109 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000073 -0.000048 0.000032 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1744 1239. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1177 245. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000000962 0.000000225 -0.000000499 2 9 0.000000649 0.000001963 -0.000000481 3 9 0.000001337 -0.000000174 0.000000670 4 8 -0.000000563 -0.000000046 0.000000005 5 1 -0.000000398 0.000000128 -0.000000301 6 7 0.000000829 -0.000000218 0.000000661 7 7 0.000000044 -0.000000182 0.000000024 8 7 0.000000465 -0.000000422 0.000000332 9 7 -0.000000194 -0.000000223 -0.000000024 10 7 -0.000000747 -0.000000359 0.000000310 11 6 0.000000370 0.000000124 0.000000024 12 6 0.000000897 -0.000000291 0.000000495 13 6 0.000000357 -0.000000716 0.000000415 14 6 0.000000168 -0.000000049 0.000000077 15 6 0.000000450 0.000000130 0.000000013 16 6 0.000000382 0.000000819 -0.000000207 17 6 0.000000667 0.000001402 -0.000000153 18 6 0.000001297 0.000001295 0.000000101 19 6 0.000001516 0.000000662 0.000000474 20 6 0.000001197 0.000000402 0.000000422 21 6 0.000000027 -0.000000210 0.000000195 22 6 -0.000000301 -0.000000130 -0.000000185 23 6 -0.000001311 -0.000000037 -0.000000490 24 6 -0.000000688 -0.000000186 -0.000000344 25 6 -0.000000755 -0.000000302 -0.000000240 26 6 -0.000001256 -0.000000164 -0.000000373 27 6 -0.000001160 -0.000000334 -0.000000584 28 6 -0.000000626 -0.000000301 -0.000000197 29 6 -0.000000197 -0.000000569 -0.000000008 30 6 -0.000000205 -0.000000178 0.000000152 31 6 -0.000000584 -0.000000756 -0.000000520 32 1 0.000000202 0.000000304 -0.000000004 33 1 0.000001268 -0.000000666 0.000000841 34 1 -0.000000087 0.000000963 -0.000000419 35 1 0.000001491 0.000001580 0.000000079 36 1 0.000000367 -0.000000577 0.000000367 37 1 -0.000001575 0.000000174 -0.000000791 38 1 -0.000001535 0.000000032 -0.000000738 39 1 -0.000001511 -0.000000159 -0.000000668 40 1 0.000000152 -0.000000627 0.000000314 41 1 0.000000086 -0.000000502 0.000000284 42 1 0.000000616 -0.000000858 0.000000613 43 1 -0.000000181 -0.000000971 0.000000356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001963 RMS 0.000000657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000452 RMS 0.000000052 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 25 26 28 39 57 DE= -2.36D-11 DEPred=-1.27D-11 R= 1.86D+00 Trust test= 1.86D+00 RLast= 1.60D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 -1 0 0 -1 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 1 0 1 0 Eigenvalues --- 0.00049 0.00208 0.00252 0.00348 0.00929 Eigenvalues --- 0.01214 0.01495 0.01548 0.01624 0.01832 Eigenvalues --- 0.01854 0.01934 0.02002 0.02036 0.02105 Eigenvalues --- 0.02127 0.02154 0.02170 0.02187 0.02217 Eigenvalues --- 0.02231 0.02236 0.02275 0.02321 0.02398 Eigenvalues --- 0.02456 0.02551 0.02586 0.02624 0.02792 Eigenvalues --- 0.03228 0.03790 0.04342 0.05289 0.05614 Eigenvalues --- 0.05813 0.05878 0.06529 0.06676 0.07517 Eigenvalues --- 0.07743 0.08569 0.09168 0.10113 0.12531 Eigenvalues --- 0.13051 0.14162 0.15712 0.15879 0.15953 Eigenvalues --- 0.15999 0.16001 0.16007 0.16014 0.16147 Eigenvalues --- 0.16529 0.17774 0.19980 0.20242 0.21316 Eigenvalues --- 0.22005 0.22390 0.22875 0.22917 0.24005 Eigenvalues --- 0.24114 0.24273 0.24416 0.24649 0.24988 Eigenvalues --- 0.25154 0.25847 0.26094 0.26855 0.28011 Eigenvalues --- 0.29373 0.29909 0.30692 0.32012 0.32119 Eigenvalues --- 0.33166 0.34216 0.34445 0.34932 0.35054 Eigenvalues --- 0.35191 0.35308 0.35374 0.35431 0.35469 Eigenvalues --- 0.35477 0.35628 0.35659 0.35864 0.35912 Eigenvalues --- 0.36019 0.36249 0.36809 0.40368 0.42239 Eigenvalues --- 0.42756 0.43545 0.43611 0.46027 0.46371 Eigenvalues --- 0.46923 0.48034 0.48299 0.49196 0.49556 Eigenvalues --- 0.50804 0.51829 0.51937 0.53098 0.53818 Eigenvalues --- 0.54467 0.56255 0.57205 0.58881 0.60824 Eigenvalues --- 0.65029 0.67835 1.35053 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-1.99268803D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44379 0.55621 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002173 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 -0.00000 -0.00000 -0.00000 3.29531 R2 3.24083 0.00000 0.00000 0.00000 0.00000 3.24083 R3 2.54101 -0.00000 -0.00000 0.00000 -0.00000 2.54101 R4 2.55794 -0.00000 -0.00000 0.00000 -0.00000 2.55794 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60610 0.00000 0.00000 -0.00000 0.00000 2.60610 R7 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R8 2.49689 -0.00000 -0.00000 -0.00000 -0.00000 2.49689 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 -0.00000 0.00000 0.00000 2.49263 R11 2.53144 0.00000 0.00000 0.00000 0.00000 2.53144 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 0.00000 0.00000 -0.00000 0.00000 2.45495 R14 2.60338 0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05061 -0.00000 0.00000 -0.00000 0.00000 2.05061 R20 2.06492 -0.00000 -0.00000 -0.00000 -0.00000 2.06492 R21 2.96306 -0.00000 -0.00000 0.00000 -0.00000 2.96306 R22 2.77293 -0.00000 0.00000 -0.00000 0.00000 2.77293 R23 2.79377 0.00000 0.00000 -0.00000 -0.00000 2.79377 R24 2.77556 -0.00000 0.00000 -0.00000 -0.00000 2.77556 R25 2.98648 -0.00000 0.00000 0.00000 0.00000 2.98648 R26 2.54024 0.00000 -0.00000 0.00000 0.00000 2.54024 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73281 -0.00000 0.00000 -0.00000 -0.00000 2.73281 R29 2.54925 0.00000 -0.00000 0.00000 0.00000 2.54925 R30 2.05726 0.00000 0.00000 0.00000 0.00000 2.05726 R31 2.51985 -0.00000 -0.00000 0.00000 0.00000 2.51985 R32 2.79168 -0.00000 -0.00000 0.00000 -0.00000 2.79168 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R41 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 0.00000 -0.00000 0.00000 2.64082 R44 2.70927 -0.00000 0.00000 0.00000 0.00000 2.70927 R45 2.61590 -0.00000 -0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 0.00000 0.00000 0.00000 0.00000 1.79678 A4 1.79616 -0.00000 -0.00000 -0.00000 -0.00000 1.79616 A5 1.90786 -0.00000 0.00000 -0.00000 0.00000 1.90786 A6 2.09492 0.00000 -0.00000 0.00000 0.00000 2.09492 A7 2.28028 -0.00000 -0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A9 1.99789 -0.00000 -0.00000 -0.00000 -0.00000 1.99789 A10 2.15941 0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12589 -0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 -0.00000 -0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 0.00000 0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93105 0.00000 0.00000 -0.00000 -0.00000 1.93105 A16 1.88965 -0.00000 -0.00000 -0.00000 -0.00000 1.88965 A17 1.90190 0.00000 0.00000 0.00000 0.00000 1.90190 A18 1.96151 -0.00000 -0.00000 0.00000 -0.00000 1.96151 A19 1.87389 -0.00000 0.00000 -0.00000 -0.00000 1.87389 A20 1.90506 0.00000 -0.00000 0.00000 -0.00000 1.90506 A21 1.97114 0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.92350 D37 2.85981 0.00000 -0.00000 0.00000 0.00000 2.85981 D38 1.55126 -0.00000 -0.00000 0.00000 0.00000 1.55126 D39 -0.03816 -0.00000 -0.00000 0.00000 -0.00000 -0.03816 D40 -2.56369 -0.00000 -0.00000 0.00000 -0.00000 -2.56369 D41 2.45035 0.00000 -0.00000 -0.00000 -0.00000 2.45035 D42 -0.07518 -0.00000 -0.00000 -0.00000 -0.00000 -0.07518 D43 0.10051 0.00000 0.00000 -0.00000 0.00000 0.10051 D44 2.67379 0.00000 0.00000 0.00000 0.00000 2.67379 D45 -2.36171 -0.00000 0.00000 -0.00000 0.00000 -2.36171 D46 0.21158 -0.00000 0.00000 -0.00000 0.00000 0.21158 D47 -2.85275 0.00000 -0.00000 0.00000 -0.00000 -2.85276 D48 0.30328 0.00000 -0.00000 0.00000 -0.00000 0.30328 D49 -0.25741 -0.00000 -0.00000 0.00000 -0.00000 -0.25741 D50 2.89862 -0.00000 -0.00000 0.00000 -0.00000 2.89862 D51 2.32168 -0.00000 -0.00000 0.00000 -0.00000 2.32168 D52 -0.80547 -0.00000 -0.00001 0.00000 -0.00000 -0.80547 D53 0.03070 0.00000 0.00001 -0.00000 0.00000 0.03071 D54 3.04230 0.00000 0.00000 -0.00000 0.00000 3.04230 D55 -2.52081 0.00000 0.00000 -0.00000 0.00000 -2.52081 D56 0.49078 0.00000 0.00000 -0.00000 0.00000 0.49078 D57 1.19138 0.00000 0.00001 -0.00000 0.00000 1.19138 D58 -2.08022 0.00000 0.00000 -0.00000 0.00000 -2.08021 D59 -0.21488 0.00000 0.00000 -0.00000 0.00000 -0.21488 D60 -2.56671 0.00000 0.00000 -0.00000 0.00000 -2.56671 D61 2.31336 0.00000 -0.00000 -0.00000 -0.00000 2.31336 D62 -0.03848 0.00000 -0.00000 0.00000 -0.00000 -0.03848 D63 3.13313 -0.00000 0.00000 -0.00000 -0.00000 3.13313 D64 -0.20401 0.00000 0.00000 -0.00000 0.00000 -0.20400 D65 -0.02304 -0.00000 0.00000 -0.00000 -0.00000 -0.02304 D66 2.92301 -0.00000 0.00000 -0.00000 0.00000 2.92301 D67 -2.84901 0.00000 0.00000 -0.00000 0.00000 -2.84901 D68 0.46869 -0.00000 0.00000 -0.00000 -0.00000 0.46869 D69 0.48420 -0.00000 0.00000 -0.00000 -0.00000 0.48420 D70 -2.48129 -0.00000 0.00000 -0.00000 -0.00000 -2.48129 D71 -0.25702 0.00000 0.00000 0.00000 0.00000 -0.25702 D72 2.69608 0.00000 -0.00000 0.00000 0.00000 2.69608 D73 2.76701 -0.00000 -0.00000 0.00000 -0.00000 2.76701 D74 -0.24008 -0.00000 -0.00000 0.00000 -0.00000 -0.24008 D75 -0.09112 0.00000 -0.00001 0.00001 -0.00001 -0.09113 D76 3.02337 0.00000 -0.00001 0.00001 -0.00000 3.02336 D77 1.24786 -0.00000 -0.00001 0.00001 -0.00001 1.24785 D78 -1.92084 -0.00000 -0.00001 0.00001 -0.00001 -1.92084 D79 -2.68773 0.00000 -0.00001 0.00001 -0.00001 -2.68773 D80 0.42676 0.00000 -0.00001 0.00001 -0.00000 0.42676 D81 0.00534 -0.00000 0.00000 -0.00000 0.00000 0.00534 D82 -3.13557 -0.00000 -0.00000 -0.00000 -0.00000 -3.13558 D83 3.13997 0.00000 0.00000 0.00000 0.00000 3.13998 D84 -0.00094 -0.00000 0.00000 -0.00000 0.00000 -0.00094 D85 3.14120 0.00000 0.00004 -0.00000 0.00004 3.14124 D86 -0.00041 0.00000 0.00004 0.00000 0.00004 -0.00037 D87 -0.00111 0.00000 0.00004 0.00000 0.00004 -0.00106 D88 3.14047 0.00000 0.00004 0.00000 0.00004 3.14052 D89 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14150 D90 0.00025 0.00000 0.00000 0.00000 0.00001 0.00025 D91 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D92 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14133 D93 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D94 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D95 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D96 -3.14151 0.00000 -0.00000 0.00000 -0.00000 -3.14151 D97 -0.00023 0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D98 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D99 3.14121 0.00000 -0.00000 0.00000 -0.00000 3.14121 D100 -0.00026 -0.00000 -0.00000 0.00000 -0.00000 -0.00026 D101 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D104 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 D108 -0.00022 -0.00000 -0.00000 0.00000 -0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00005 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 0.000022 0.000004 NO Predicted change in Energy=-1.116970D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733001 5.276211 7.319070 2 9 0 -1.124211 7.878425 3.771805 3 9 0 3.834155 9.718470 3.960918 4 8 0 3.139136 5.677426 4.877605 5 1 0 3.376317 5.429708 3.957936 6 7 0 5.318613 7.406520 0.969543 7 7 0 4.495084 6.001973 2.519036 8 7 0 4.997053 7.113096 3.110126 9 7 0 2.016967 7.547541 8.471805 10 7 0 -0.448141 9.374182 15.437717 11 6 0 4.708251 6.228164 1.237133 12 6 0 5.478261 7.936422 2.169356 13 6 0 4.934061 7.260085 4.554958 14 6 0 3.530428 6.987302 5.059258 15 6 0 2.380814 8.044519 4.920498 16 6 0 1.044592 7.520276 4.566455 17 6 0 0.090863 8.347838 4.105456 18 6 0 0.283470 9.778369 4.193800 19 6 0 1.558941 10.217535 4.182586 20 6 0 2.589603 9.395876 4.384309 21 6 0 3.039589 7.615151 6.291357 22 6 0 2.290488 6.927909 7.363242 23 6 0 1.090014 5.482130 8.895552 24 6 0 1.333202 6.743668 9.357344 25 6 0 0.942604 7.293540 10.668629 26 6 0 0.246657 6.522425 11.606426 27 6 0 -0.113162 7.052113 12.832599 28 6 0 0.221097 8.374176 13.142840 29 6 0 0.916063 9.154777 12.215164 30 6 0 1.270754 8.614332 10.991098 31 6 0 -0.149285 8.927526 14.412512 32 1 0 4.413396 5.519014 0.476975 33 1 0 5.925093 8.892311 2.399087 34 1 0 0.837683 6.466693 4.694721 35 1 0 -0.579325 10.398600 4.430591 36 1 0 3.646646 8.420312 6.691225 37 1 0 0.580433 4.667284 9.387227 38 1 0 -0.020225 5.496172 11.383088 39 1 0 -0.652089 6.446654 13.551916 40 1 0 1.174955 10.179353 12.455892 41 1 0 1.809013 9.212614 10.267096 42 1 0 5.278735 8.256700 4.810835 43 1 0 5.595406 6.522603 5.016216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245786 0.000000 3 F 5.951949 5.292157 0.000000 4 O 2.845863 4.923751 4.201596 0.000000 5 H 3.744499 5.126950 4.313132 0.981535 0.000000 6 N 7.596797 7.041686 4.061656 4.797170 4.075633 7 N 5.585352 6.055327 4.040818 2.739849 1.910382 8 N 5.634127 6.204307 2.977273 2.938875 2.485832 9 N 2.562884 5.662728 5.325712 4.204149 5.167985 10 N 9.352174 11.780826 12.254530 11.749490 12.726772 11 C 6.837272 6.570049 4.512792 4.002309 3.132786 12 C 6.900960 6.794398 3.014710 4.231925 3.728378 13 C 4.671494 6.139897 2.757959 2.414678 2.476546 14 C 3.356386 4.910937 2.959372 1.379088 1.913834 15 C 3.719722 3.692192 2.415597 2.485965 2.958849 16 C 3.617544 2.337401 3.602832 2.807139 3.190253 17 C 4.739074 1.344647 3.988955 4.125444 4.396755 18 C 5.669028 2.401965 3.558818 5.043823 5.341553 19 C 5.855298 3.583222 2.339830 4.857228 5.126072 20 C 5.130130 4.058354 1.353602 3.791069 4.065858 21 C 2.869496 4.873878 3.238245 2.400704 3.214716 22 C 1.743802 5.045996 4.663256 2.909004 3.875531 23 C 1.714972 6.074356 7.058860 4.514525 5.441505 24 C 2.543192 6.206834 6.650235 4.946345 5.920677 25 C 3.989221 7.223572 7.696411 6.400979 7.377685 26 C 4.705708 8.068414 9.029875 7.372753 8.335959 27 C 6.079567 9.154397 10.069632 8.703397 9.673071 28 C 6.767535 9.480080 9.958363 9.170688 10.148289 29 C 6.299396 8.779641 8.773003 8.418657 9.386735 30 C 4.984026 7.641702 7.563966 7.034989 8.002537 31 C 8.197073 10.736654 11.212903 10.596759 11.574228 32 H 7.352396 6.862057 5.487150 4.584144 3.633262 33 H 7.406487 7.252931 2.737495 4.923424 4.573389 34 H 3.017623 2.587236 4.482340 2.439892 2.839517 35 H 6.318943 2.661237 4.490209 6.026298 6.368705 36 H 3.733844 5.619407 3.029018 3.327192 4.060499 37 H 2.444684 6.689559 8.096050 5.282427 6.154305 38 H 4.431526 8.051432 9.368707 7.234343 8.165403 39 H 6.775467 9.895627 11.082347 9.497829 10.454984 40 H 7.123143 9.273285 8.913380 9.030825 9.981002 41 H 4.918526 7.250701 6.642663 6.581291 7.521457 42 H 5.267522 6.497723 2.223948 3.351866 3.512622 43 H 4.666348 6.967070 3.798582 2.601308 2.690489 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197846 6.630634 6.149574 0.000000 10 N 15.698891 14.237260 13.664997 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830980 15.431863 12 C 1.321300 2.197955 1.339581 7.200879 14.602698 13 C 3.608950 2.433212 1.453655 4.892215 12.323634 14 C 4.483203 2.890356 2.442525 3.774906 11.368317 15 C 4.964650 3.795939 3.315072 3.604324 10.971913 16 C 5.587304 4.289880 4.231860 4.024676 11.128771 17 C 6.168420 5.236123 5.156159 4.838942 11.391401 18 C 6.432275 5.899466 5.522309 5.126688 11.274941 19 C 5.688636 5.399935 4.754822 5.073072 11.463751 20 C 4.802672 4.316096 3.553934 4.522376 11.463254 21 C 5.793028 4.353299 3.768813 2.409291 9.945569 22 C 7.090698 5.402216 5.044679 1.299104 8.870258 23 C 9.187270 7.247392 7.169111 2.303199 7.766203 24 C 9.310106 7.570341 7.251759 1.377652 6.860300 25 C 10.641169 8.983547 8.579166 2.458619 5.385856 26 C 11.817345 10.044932 9.752040 3.743088 4.826390 27 C 13.052274 11.344968 10.983828 4.878465 3.505832 28 C 13.232920 11.694422 11.182818 5.072183 2.591206 29 C 12.202574 10.805760 10.184530 4.219944 3.506286 30 C 10.875456 9.433799 8.845832 2.835792 4.827462 31 C 14.591941 13.098999 12.550732 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589243 16.196316 33 H 2.149183 3.226976 2.128954 7.345731 14.520888 34 H 5.902454 4.280906 4.497682 4.101866 11.203517 35 H 7.464387 6.980975 6.605616 5.585758 11.055472 36 H 6.046560 4.896465 4.044339 2.566719 9.704549 37 H 10.040476 8.017352 8.055466 3.346268 7.734421 38 H 11.857257 9.960686 9.809660 4.102906 5.626907 39 H 13.960183 12.182593 11.890665 5.843230 3.488303 40 H 12.521770 11.278957 10.552427 4.848543 3.489129 41 H 10.100681 8.806567 8.111337 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954265 12.123386 43 H 4.151323 2.778070 2.083239 5.079057 12.379969 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070896 3.611982 1.516217 0.000000 15 C 4.720518 4.144231 2.695928 1.567984 0.000000 16 C 5.116282 5.057339 3.898180 2.589652 1.478400 17 C 5.834430 5.739495 4.984158 3.819870 2.449525 18 C 6.397228 5.871711 5.300961 4.368273 2.816590 19 C 5.874430 4.961617 4.502956 3.884549 2.437620 20 C 4.942448 3.921781 3.176037 2.672440 1.468761 21 C 5.500304 4.800128 2.594259 1.467374 1.580378 22 C 6.623023 6.177010 3.871083 2.617121 2.687373 23 C 8.502916 8.397736 6.064534 4.789396 4.902351 24 C 8.808776 8.382801 6.024599 4.833291 4.740812 25 C 10.211182 9.655212 7.301358 6.185116 5.972723 26 C 11.292239 10.882434 8.499360 7.339256 7.181436 27 C 12.584901 12.072728 9.697270 8.585149 8.355005 28 C 12.902937 12.175662 9.859257 8.844173 8.507641 29 C 11.977601 11.100283 8.855107 7.920849 7.522653 30 C 10.613672 9.797235 7.528460 6.552869 6.197508 31 C 14.299399 13.510974 11.215709 10.236607 9.863033 32 H 1.080589 3.137188 4.464567 4.892118 5.500406 33 H 3.150956 1.079889 2.879946 4.054626 4.431499 34 H 5.195490 5.483843 4.174844 2.766731 2.218504 35 H 7.453132 6.918804 6.345327 5.377941 3.813677 36 H 5.973243 4.902679 2.750855 2.174934 2.208852 37 H 9.268186 9.315238 7.001966 5.728550 5.882070 38 H 11.217607 11.003683 8.618568 7.404150 7.350111 39 H 13.432605 13.013964 10.621299 9.482141 9.287251 40 H 12.407927 11.373743 9.223762 8.393310 7.924253 41 H 9.942472 8.981394 6.797560 5.919194 5.502500 42 H 4.148706 2.668296 1.085134 2.174779 2.907748 43 H 3.892969 3.180758 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446140 0.000000 19 C 2.772565 2.378438 1.349006 0.000000 20 C 2.436824 2.723940 2.345387 1.333447 0.000000 21 C 2.638996 3.742990 4.083558 3.662190 2.647698 22 C 3.118521 4.179440 4.711540 4.633937 3.879997 23 C 4.785100 5.670591 6.419864 6.697462 6.157718 24 C 4.861998 5.630194 6.080586 6.236732 5.774411 25 C 6.107237 6.701660 6.966509 7.141315 6.828258 26 C 7.154970 7.721460 8.096268 8.395792 8.118195 27 C 8.359946 8.825165 9.067449 9.361546 9.174517 28 C 8.658041 9.038360 9.058751 9.245212 9.130474 29 C 7.822458 8.191426 8.070397 8.128041 8.011314 30 C 6.521054 6.991082 6.966561 7.000653 6.782318 31 C 10.017511 10.326136 10.263200 10.451485 10.406042 32 H 5.663721 6.312877 7.000941 6.629899 5.798581 33 H 5.513552 6.102982 5.986151 4.899018 3.914100 34 H 1.081342 2.108004 3.394889 3.853740 3.427200 35 H 3.307615 2.181855 1.088657 2.160202 3.324110 36 H 3.477844 4.397163 4.403681 3.725828 2.718626 37 H 5.620930 6.456257 7.292672 7.671444 7.171160 38 H 7.190085 7.817178 8.373489 8.753986 8.426257 39 H 9.207057 9.664475 9.977471 10.338885 10.161274 40 H 8.326519 8.617395 8.319718 8.282301 8.231982 41 H 5.995470 6.454896 6.287471 6.172007 5.937179 42 H 4.304650 5.236400 5.258220 4.251640 2.951454 43 H 4.680550 5.870346 6.284349 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365237 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447338 6.306966 5.211372 4.269111 2.794650 29 C 6.478526 5.512634 4.953627 3.762258 2.420057 30 C 5.120030 4.128586 3.772886 2.484439 1.398628 31 C 8.822947 7.722898 6.621440 5.702782 4.228332 32 H 6.331522 7.342506 9.050893 9.478835 10.911698 33 H 5.010692 6.458488 8.787001 8.609267 9.786041 34 H 2.952387 3.073169 4.322038 4.697052 6.031771 35 H 4.930171 5.374195 6.847938 6.425666 7.132376 36 H 1.084756 2.125568 4.475303 3.907857 4.939757 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228584 6.869501 5.064282 4.650165 3.402000 40 H 6.932063 6.144216 5.894671 4.629253 3.402384 41 H 4.457882 3.726132 4.039134 2.673899 2.143534 42 H 2.759947 4.148504 6.475224 6.207031 7.351425 43 H 3.058079 4.073731 6.035759 6.087745 7.361568 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433682 2.452539 3.717616 32 H 11.926157 13.247700 13.643733 12.776352 11.401929 33 H 11.074118 12.194467 12.175067 11.023368 9.775623 34 H 6.937152 8.214126 8.682706 7.986801 6.666653 35 H 8.197536 9.055938 8.980103 8.023893 7.046039 36 H 6.270654 7.329706 7.304783 6.205596 4.916444 37 H 2.911666 4.247242 5.289121 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631893 9.740240 9.747605 8.640806 7.374786 43 H 8.487638 9.693501 9.917335 8.980503 7.666627 31 32 33 34 35 31 C 0.000000 32 H 15.054407 0.000000 33 H 13.461860 4.166399 0.000000 34 H 10.072996 5.610098 6.085664 0.000000 35 H 10.098898 8.023011 6.978780 4.187789 0.000000 36 H 8.618853 6.900893 4.882269 3.961430 5.184875 37 H 6.628396 9.737024 9.759629 5.032262 7.665590 38 H 4.579111 11.772885 11.295701 6.812648 8.525469 39 H 2.673605 14.052534 13.176728 8.981632 9.940912 40 H 2.673769 13.255215 11.196411 8.610074 8.217727 41 H 4.593547 10.782947 8.885397 6.287680 6.416815 42 H 11.050140 5.198662 2.576492 4.789630 6.248936 43 H 11.272777 4.796775 3.545924 4.768901 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634012 2.243057 0.000000 39 H 8.333278 4.693602 2.450812 0.000000 40 H 6.514206 6.336645 4.950915 4.297953 0.000000 41 H 4.097742 4.789948 4.289929 4.949505 2.475368 42 H 2.495265 7.476718 8.882230 10.717156 8.887323 43 H 3.194467 6.906367 8.551370 10.578050 9.394732 41 42 43 41 H 0.000000 42 H 6.536323 0.000000 43 H 7.010326 1.774698 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): 0.3202116 0.0637647 0.0616382 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 2859.4095269058 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000030 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 589. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 2634 2459. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 589. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3426 1148. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000000999 0.000000077 -0.000000489 2 9 0.000000660 0.000001942 -0.000000456 3 9 0.000001306 -0.000000108 0.000000678 4 8 -0.000000434 -0.000000030 -0.000000221 5 1 -0.000000414 0.000000058 -0.000000224 6 7 0.000000900 -0.000000084 0.000000382 7 7 0.000000152 0.000000041 0.000000109 8 7 0.000000431 -0.000000493 0.000000323 9 7 -0.000000331 -0.000000214 -0.000000003 10 7 -0.000000594 -0.000000667 -0.000000284 11 6 0.000000290 -0.000000056 0.000000201 12 6 0.000000844 -0.000000442 0.000000756 13 6 0.000000260 -0.000000668 0.000000271 14 6 0.000000084 -0.000000119 0.000000152 15 6 0.000000507 0.000000246 0.000000092 16 6 0.000000326 0.000000938 -0.000000214 17 6 0.000000713 0.000001311 -0.000000186 18 6 0.000001314 0.000001295 0.000000115 19 6 0.000001506 0.000000794 0.000000407 20 6 0.000001164 0.000000270 0.000000425 21 6 0.000000110 -0.000000190 0.000000117 22 6 -0.000000311 -0.000000174 -0.000000110 23 6 -0.000001139 0.000000082 -0.000000568 24 6 -0.000000744 -0.000000144 -0.000000284 25 6 -0.000000722 -0.000000228 -0.000000259 26 6 -0.000001163 -0.000000089 -0.000000598 27 6 -0.000001240 -0.000000376 -0.000000520 28 6 -0.000000649 -0.000000464 -0.000000277 29 6 -0.000000097 -0.000000417 -0.000000017 30 6 -0.000000219 -0.000000503 0.000000016 31 6 -0.000000804 -0.000000271 0.000000381 32 1 0.000000191 0.000000307 -0.000000064 33 1 0.000001259 -0.000000651 0.000000844 34 1 -0.000000102 0.000000942 -0.000000428 35 1 0.000001524 0.000001568 0.000000089 36 1 0.000000347 -0.000000551 0.000000410 37 1 -0.000001551 0.000000175 -0.000000810 38 1 -0.000001597 0.000000049 -0.000000754 39 1 -0.000001579 -0.000000109 -0.000000652 40 1 0.000000187 -0.000000647 0.000000384 41 1 0.000000154 -0.000000512 0.000000280 42 1 0.000000603 -0.000000868 0.000000637 43 1 -0.000000144 -0.000001019 0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001942 RMS 0.000000658 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 0.000000056 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 25 26 28 39 58 DE= 1.23D-11 DEPred=-1.12D-11 R=-1.10D+00 Trust test=-1.10D+00 RLast= 8.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 -1 0 0 -1 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 1 0 1 0 Eigenvalues --- 0.00042 0.00204 0.00334 0.00399 0.00950 Eigenvalues --- 0.01195 0.01512 0.01539 0.01641 0.01832 Eigenvalues --- 0.01858 0.01947 0.02005 0.02038 0.02105 Eigenvalues --- 0.02127 0.02170 0.02183 0.02193 0.02219 Eigenvalues --- 0.02232 0.02239 0.02280 0.02336 0.02393 Eigenvalues --- 0.02482 0.02561 0.02593 0.02627 0.02832 Eigenvalues --- 0.03251 0.03771 0.04283 0.05270 0.05630 Eigenvalues --- 0.05815 0.05868 0.06545 0.06686 0.07507 Eigenvalues --- 0.07711 0.08385 0.09179 0.10048 0.12542 Eigenvalues --- 0.12986 0.14147 0.15690 0.15882 0.15949 Eigenvalues --- 0.15999 0.16000 0.16008 0.16015 0.16110 Eigenvalues --- 0.16487 0.17770 0.19531 0.20254 0.21320 Eigenvalues --- 0.22011 0.22403 0.22895 0.22947 0.24008 Eigenvalues --- 0.24038 0.24261 0.24360 0.24618 0.24989 Eigenvalues --- 0.25119 0.25844 0.26081 0.26683 0.27525 Eigenvalues --- 0.29319 0.29874 0.30655 0.31803 0.32292 Eigenvalues --- 0.33170 0.34166 0.34411 0.34926 0.35037 Eigenvalues --- 0.35181 0.35308 0.35356 0.35436 0.35464 Eigenvalues --- 0.35478 0.35622 0.35639 0.35834 0.35889 Eigenvalues --- 0.36017 0.36213 0.36716 0.40469 0.42249 Eigenvalues --- 0.42752 0.43408 0.43966 0.46035 0.46280 Eigenvalues --- 0.46910 0.47902 0.48185 0.49037 0.49235 Eigenvalues --- 0.50889 0.51261 0.51937 0.53227 0.53659 Eigenvalues --- 0.54199 0.56119 0.56981 0.58847 0.60765 Eigenvalues --- 0.64990 0.67382 1.34808 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-6.75352467D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42773 0.57227 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002181 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.24083 -0.00000 -0.00000 0.00000 0.00000 3.24083 R3 2.54101 -0.00000 0.00000 -0.00000 -0.00000 2.54101 R4 2.55794 -0.00000 0.00000 -0.00000 -0.00000 2.55794 R5 1.85483 0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60610 0.00000 -0.00000 0.00000 0.00000 2.60610 R7 2.55824 0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49689 0.00000 0.00000 -0.00000 0.00000 2.49689 R9 2.56053 -0.00000 -0.00000 0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 0.00000 0.00000 2.49263 R11 2.53144 -0.00000 -0.00000 0.00000 -0.00000 2.53144 R12 2.74701 -0.00000 -0.00000 0.00000 -0.00000 2.74701 R13 2.45495 0.00000 -0.00000 0.00000 0.00000 2.45495 R14 2.60338 -0.00000 -0.00000 0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 0.00000 0.00000 2.18740 R16 2.04202 0.00000 0.00000 -0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 -0.00000 0.00000 2.04069 R18 2.86524 0.00000 -0.00000 0.00000 -0.00000 2.86524 R19 2.05061 -0.00000 -0.00000 0.00000 -0.00000 2.05061 R20 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96306 -0.00000 0.00000 -0.00000 -0.00000 2.96306 R22 2.77293 0.00000 -0.00000 0.00000 0.00000 2.77293 R23 2.79377 0.00000 0.00000 0.00000 0.00000 2.79377 R24 2.77556 -0.00000 0.00000 0.00000 0.00000 2.77556 R25 2.98648 -0.00000 -0.00000 0.00000 -0.00000 2.98648 R26 2.54024 -0.00000 -0.00000 0.00000 -0.00000 2.54024 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73281 0.00000 0.00000 0.00000 0.00000 2.73281 R29 2.54925 0.00000 -0.00000 -0.00000 -0.00000 2.54925 R30 2.05726 -0.00000 -0.00000 0.00000 -0.00000 2.05726 R31 2.51985 0.00000 -0.00000 -0.00000 -0.00000 2.51985 R32 2.79168 0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 -0.00000 0.00000 0.00000 2.64302 R39 2.61407 0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R41 2.64280 0.00000 -0.00000 0.00000 0.00000 2.64280 R42 2.04793 0.00000 -0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 -0.00000 0.00000 0.00000 2.64082 R44 2.70927 0.00000 -0.00000 0.00000 0.00000 2.70927 R45 2.61590 0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 -0.00000 -0.00000 0.00000 0.00000 1.55364 A2 1.86980 0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 -0.00000 -0.00000 0.00000 0.00000 1.79678 A4 1.79616 0.00000 0.00000 -0.00000 0.00000 1.79616 A5 1.90786 0.00000 -0.00000 0.00000 0.00000 1.90786 A6 2.09492 -0.00000 -0.00000 0.00000 0.00000 2.09492 A7 2.28028 -0.00000 0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 0.00000 0.00000 -0.00000 -0.00000 1.95486 A9 1.99789 -0.00000 0.00000 -0.00000 -0.00000 1.99789 A10 2.15941 0.00000 -0.00000 0.00000 0.00000 2.15941 A11 2.12589 0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 -0.00000 0.00000 -0.00000 0.00000 2.21201 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93105 -0.00000 0.00000 -0.00000 -0.00000 1.93105 A16 1.88965 0.00000 0.00000 -0.00000 -0.00000 1.88965 A17 1.90190 0.00000 -0.00000 0.00000 0.00000 1.90190 A18 1.96151 -0.00000 0.00000 -0.00000 -0.00000 1.96151 A19 1.87389 0.00000 0.00000 -0.00000 0.00000 1.87389 A20 1.90506 -0.00000 0.00000 -0.00000 0.00000 1.90506 A21 1.97114 0.00000 -0.00000 0.00000 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0.00000 -3.12954 D19 0.01011 0.00000 -0.00000 0.00000 0.00000 0.01011 D20 -0.87100 -0.00000 -0.00000 0.00000 0.00000 -0.87100 D21 -3.02768 0.00000 -0.00000 0.00000 0.00000 -3.02768 D22 1.18541 -0.00000 -0.00000 0.00000 0.00000 1.18541 D23 2.25193 -0.00000 0.00000 -0.00000 0.00000 2.25193 D24 0.09526 -0.00000 0.00000 0.00000 0.00000 0.09526 D25 -1.97484 -0.00000 0.00000 0.00000 0.00000 -1.97484 D26 -0.00786 -0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D27 -3.12539 -0.00000 0.00000 -0.00000 -0.00000 -3.12539 D28 0.00162 0.00000 0.00000 -0.00000 0.00000 0.00162 D29 -3.14060 0.00000 -0.00000 0.00000 -0.00000 -3.14060 D30 1.14998 -0.00000 -0.00000 0.00000 0.00000 1.14998 D31 -1.34989 0.00000 -0.00000 0.00000 0.00000 -1.34989 D32 -2.65845 0.00000 -0.00000 0.00000 0.00000 -2.65845 D33 -3.01855 -0.00000 -0.00000 0.00000 0.00000 -3.01855 D34 0.76476 0.00000 -0.00000 0.00000 -0.00000 0.76476 D35 -0.54380 -0.00000 -0.00000 0.00000 -0.00000 -0.54380 D36 -0.92350 -0.00000 -0.00000 0.00000 -0.00000 -0.92350 D37 2.85981 0.00000 -0.00000 0.00000 -0.00000 2.85981 D38 1.55126 -0.00000 -0.00000 0.00000 -0.00000 1.55126 D39 -0.03816 0.00000 0.00000 -0.00000 -0.00000 -0.03816 D40 -2.56369 0.00000 0.00000 -0.00000 -0.00000 -2.56369 D41 2.45035 0.00000 0.00000 -0.00000 -0.00000 2.45035 D42 -0.07518 0.00000 0.00000 -0.00000 -0.00000 -0.07518 D43 0.10051 -0.00000 -0.00000 0.00000 0.00000 0.10051 D44 2.67379 -0.00000 -0.00000 0.00000 -0.00000 2.67379 D45 -2.36171 -0.00000 -0.00000 0.00000 0.00000 -2.36170 D46 0.21158 -0.00000 -0.00000 0.00000 -0.00000 0.21158 D47 -2.85276 0.00000 0.00000 -0.00000 -0.00000 -2.85276 D48 0.30328 0.00000 0.00000 -0.00000 -0.00000 0.30328 D49 -0.25741 -0.00000 0.00000 -0.00000 -0.00000 -0.25741 D50 2.89862 -0.00000 0.00000 -0.00000 -0.00000 2.89862 D51 2.32168 -0.00000 0.00000 -0.00000 -0.00000 2.32168 D52 -0.80547 -0.00000 0.00000 -0.00000 -0.00000 -0.80547 D53 0.03071 0.00000 -0.00000 0.00000 0.00000 0.03071 D54 3.04230 -0.00000 -0.00000 0.00000 0.00000 3.04230 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0.00010 0.00000 -0.00000 -0.00000 -0.00000 0.00010 D92 -3.14133 -0.00000 -0.00000 -0.00000 -0.00000 -3.14133 D93 -3.14144 0.00000 0.00000 -0.00000 0.00000 -3.14144 D94 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D100 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14127 0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D104 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D105 0.00013 0.00000 -0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 -0.00000 0.00000 -0.00000 3.14151 D108 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 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 0.000022 0.000004 NO Predicted change in Energy=-2.532805D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733002 5.276214 7.319071 2 9 0 -1.124214 7.878402 3.771797 3 9 0 3.834142 9.718473 3.960911 4 8 0 3.139143 5.677427 4.877610 5 1 0 3.376326 5.429709 3.957941 6 7 0 5.318615 7.406523 0.969545 7 7 0 4.495092 6.001976 2.519041 8 7 0 4.997055 7.113102 3.110128 9 7 0 2.016966 7.547544 8.471805 10 7 0 -0.448129 9.374179 15.437723 11 6 0 4.708259 6.228165 1.237137 12 6 0 5.478260 7.936429 2.169357 13 6 0 4.934061 7.260095 4.554959 14 6 0 3.530429 6.987306 5.059259 15 6 0 2.380809 8.044516 4.920495 16 6 0 1.044590 7.520266 4.566451 17 6 0 0.090857 8.347822 4.105450 18 6 0 0.283457 9.778354 4.193791 19 6 0 1.558925 10.217526 4.182578 20 6 0 2.589592 9.395874 4.384303 21 6 0 3.039584 7.615156 6.291355 22 6 0 2.290486 6.927912 7.363242 23 6 0 1.090015 5.482132 8.895552 24 6 0 1.333201 6.743671 9.357344 25 6 0 0.942605 7.293542 10.668630 26 6 0 0.246624 6.522439 11.606412 27 6 0 -0.113191 7.052125 12.832586 28 6 0 0.221104 8.374175 13.142844 29 6 0 0.916102 9.154765 12.215182 30 6 0 1.270789 8.614322 10.991115 31 6 0 -0.149275 8.927524 14.412517 32 1 0 4.413408 5.519012 0.476981 33 1 0 5.925088 8.892321 2.399086 34 1 0 0.837687 6.466682 4.694718 35 1 0 -0.579342 10.398581 4.430580 36 1 0 3.646637 8.420321 6.691222 37 1 0 0.580438 4.667285 9.387230 38 1 0 -0.020287 5.496196 11.383060 39 1 0 -0.652144 6.446675 13.551891 40 1 0 1.175021 10.179332 12.455923 41 1 0 1.809073 9.212594 10.267124 42 1 0 5.278729 8.256713 4.810835 43 1 0 5.595409 6.522619 5.016221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245780 0.000000 3 F 5.951949 5.292157 0.000000 4 O 2.845864 4.923751 4.201596 0.000000 5 H 3.744499 5.126949 4.313132 0.981535 0.000000 6 N 7.596796 7.041685 4.061655 4.797170 4.075633 7 N 5.585352 6.055326 4.040817 2.739849 1.910382 8 N 5.634128 6.204307 2.977273 2.938876 2.485832 9 N 2.562884 5.662733 5.325714 4.204148 5.167984 10 N 9.352174 11.780843 12.254534 11.749489 12.726771 11 C 6.837272 6.570047 4.512790 4.002309 3.132786 12 C 6.900961 6.794398 3.014709 4.231925 3.728378 13 C 4.671496 6.139898 2.757959 2.414678 2.476547 14 C 3.356387 4.910938 2.959372 1.379088 1.913834 15 C 3.719720 3.692192 2.415598 2.485965 2.958848 16 C 3.617540 2.337401 3.602832 2.807139 3.190252 17 C 4.739069 1.344647 3.988955 4.125444 4.396755 18 C 5.669023 2.401965 3.558818 5.043824 5.341553 19 C 5.855293 3.583222 2.339830 4.857228 5.126071 20 C 5.130127 4.058354 1.353601 3.791069 4.065858 21 C 2.869496 4.873878 3.238246 2.400704 3.214716 22 C 1.743802 5.045997 4.663256 2.909003 3.875531 23 C 1.714972 6.074355 7.058860 4.514524 5.441505 24 C 2.543192 6.206838 6.650236 4.946344 5.920677 25 C 3.989221 7.223580 7.696413 6.400978 7.377684 26 C 4.705708 8.068397 9.029873 7.372754 8.335959 27 C 6.079567 9.154386 10.069631 8.703397 9.673071 28 C 6.767535 9.480094 9.958367 9.170687 10.148288 29 C 6.299396 8.779677 8.773010 8.418656 9.386734 30 C 4.984026 7.641738 7.563973 7.034987 8.002536 31 C 8.197073 10.736670 11.212907 10.596758 11.574227 32 H 7.352395 6.862054 5.487148 4.584144 3.633262 33 H 7.406488 7.252932 2.737495 4.923424 4.573390 34 H 3.017620 2.587236 4.482340 2.439893 2.839515 35 H 6.318936 2.661237 4.490210 6.026298 6.368704 36 H 3.733845 5.619407 3.029019 3.327192 4.060500 37 H 2.444684 6.689558 8.096050 5.282427 6.154305 38 H 4.431526 8.051390 9.368701 7.234344 8.165403 39 H 6.775467 9.895602 11.082343 9.497830 10.454984 40 H 7.123142 9.273338 8.913391 9.030823 9.981001 41 H 4.918526 7.250759 6.642675 6.581289 7.521456 42 H 5.267524 6.497723 2.223948 3.351866 3.512623 43 H 4.666351 6.967071 3.798582 2.601308 2.690490 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197846 6.630633 6.149573 0.000000 10 N 15.698891 14.237259 13.664995 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830980 15.431863 12 C 1.321300 2.197955 1.339581 7.200878 14.602697 13 C 3.608950 2.433212 1.453655 4.892214 12.323630 14 C 4.483203 2.890356 2.442525 3.774906 11.368316 15 C 4.964649 3.795938 3.315072 3.604326 10.971918 16 C 5.587303 4.289878 4.231860 4.024680 11.128781 17 C 6.168419 5.236122 5.156159 4.838946 11.391415 18 C 6.432275 5.899466 5.522310 5.126692 11.274954 19 C 5.688636 5.399935 4.754822 5.073074 11.463760 20 C 4.802671 4.316095 3.553934 4.522378 11.463260 21 C 5.793028 4.353299 3.768813 2.409291 9.945569 22 C 7.090697 5.402215 5.044679 1.299104 8.870258 23 C 9.187270 7.247391 7.169111 2.303199 7.766203 24 C 9.310105 7.570340 7.251759 1.377652 6.860300 25 C 10.641169 8.983546 8.579165 2.458619 5.385856 26 C 11.817344 10.044933 9.752042 3.743088 4.826391 27 C 13.052274 11.344968 10.983830 4.878465 3.505832 28 C 13.232920 11.694421 11.182817 5.072183 2.591207 29 C 12.202574 10.805758 10.184526 4.219944 3.506286 30 C 10.875455 9.433796 8.845828 2.835792 4.827462 31 C 14.591941 13.098998 12.550730 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589243 16.196316 33 H 2.149183 3.226976 2.128954 7.345731 14.520886 34 H 5.902452 4.280904 4.497681 4.101872 11.203527 35 H 7.464387 6.980975 6.605617 5.585761 11.055488 36 H 6.046560 4.896465 4.044340 2.566718 9.704547 37 H 10.040476 8.017352 8.055466 3.346268 7.734421 38 H 11.857256 9.960688 9.809664 4.102906 5.626907 39 H 13.960183 12.182594 11.890668 5.843230 3.488303 40 H 12.521770 11.278954 10.552421 4.848543 3.489128 41 H 10.100680 8.806563 8.111330 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954264 12.123382 43 H 4.151323 2.778070 2.083240 5.079055 12.379962 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070896 3.611982 1.516217 0.000000 15 C 4.720517 4.144231 2.695928 1.567984 0.000000 16 C 5.116280 5.057339 3.898180 2.589653 1.478400 17 C 5.834429 5.739495 4.984158 3.819870 2.449525 18 C 6.397228 5.871712 5.300961 4.368273 2.816590 19 C 5.874430 4.961617 4.502956 3.884549 2.437619 20 C 4.942447 3.921781 3.176037 2.672440 1.468762 21 C 5.500304 4.800128 2.594259 1.467374 1.580378 22 C 6.623023 6.177010 3.871083 2.617121 2.687373 23 C 8.502916 8.397736 6.064535 4.789396 4.902351 24 C 8.808775 8.382800 6.024598 4.833291 4.740813 25 C 10.211182 9.655212 7.301356 6.185116 5.972726 26 C 11.292238 10.882435 8.499364 7.339257 7.181431 27 C 12.584901 12.072729 9.697273 8.585149 8.355002 28 C 12.902936 12.175661 9.859254 8.844172 8.507645 29 C 11.977601 11.100281 8.855099 7.920847 7.522664 30 C 10.613672 9.797233 7.528452 6.552867 6.197520 31 C 14.299399 13.510973 11.215706 10.236606 9.863038 32 H 1.080589 3.137188 4.464567 4.892117 5.500404 33 H 3.150956 1.079889 2.879946 4.054626 4.431500 34 H 5.195487 5.483842 4.174844 2.766731 2.218505 35 H 7.453132 6.918805 6.345328 5.377941 3.813677 36 H 5.973243 4.902679 2.750855 2.174934 2.208852 37 H 9.268186 9.315238 7.001967 5.728550 5.882070 38 H 11.217606 11.003685 8.618577 7.404152 7.350099 39 H 13.432604 13.013966 10.621305 9.482142 9.287244 40 H 12.407927 11.373739 9.223749 8.393308 7.924269 41 H 9.942472 8.981390 6.797545 5.919192 5.502520 42 H 4.148706 2.668296 1.085134 2.174779 2.907748 43 H 3.892970 3.180758 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446141 0.000000 19 C 2.772564 2.378438 1.349006 0.000000 20 C 2.436824 2.723940 2.345388 1.333446 0.000000 21 C 2.638997 3.742990 4.083558 3.662189 2.647697 22 C 3.118522 4.179440 4.711540 4.633937 3.879997 23 C 4.785099 5.670589 6.419861 6.697460 6.157717 24 C 4.862001 5.630196 6.080587 6.236732 5.774412 25 C 6.107241 6.701665 6.966513 7.141317 6.828260 26 C 7.154961 7.721446 8.096252 8.395780 8.118189 27 C 8.359941 8.825156 9.067438 9.361537 9.174513 28 C 8.658049 9.038371 9.058761 9.245219 9.130479 29 C 7.822480 8.191455 8.070428 8.128063 8.011328 30 C 6.521076 6.991112 6.966592 7.000676 6.782332 31 C 10.017520 10.326149 10.263212 10.451493 10.406047 32 H 5.663719 6.312875 7.000941 6.629899 5.798580 33 H 5.513553 6.102983 5.986153 4.899019 3.914101 34 H 1.081342 2.108004 3.394890 3.853740 3.427200 35 H 3.307615 2.181855 1.088657 2.160202 3.324110 36 H 3.477844 4.397163 4.403680 3.725827 2.718626 37 H 5.620929 6.456256 7.292670 7.671442 7.171160 38 H 7.190062 7.817144 8.373454 8.753960 8.426243 39 H 9.207043 9.664454 9.977448 10.338868 10.161265 40 H 8.326549 8.617439 8.319766 8.282336 8.232003 41 H 5.995505 6.454946 6.287524 6.172047 5.937203 42 H 4.304650 5.236400 5.258221 4.251640 2.951454 43 H 4.680550 5.870346 6.284349 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447337 6.306966 5.211372 4.269111 2.794650 29 C 6.478526 5.512633 4.953627 3.762258 2.420057 30 C 5.120030 4.128586 3.772886 2.484439 1.398628 31 C 8.822947 7.722898 6.621439 5.702782 4.228332 32 H 6.331521 7.342505 9.050892 9.478835 10.911697 33 H 5.010693 6.458489 8.787001 8.609267 9.786041 34 H 2.952389 3.073171 4.322038 4.697056 6.031777 35 H 4.930170 5.374194 6.847934 6.425667 7.132381 36 H 1.084756 2.125568 4.475303 3.907856 4.939756 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228584 6.869501 5.064282 4.650165 3.402000 40 H 6.932063 6.144216 5.894671 4.629253 3.402384 41 H 4.457881 3.726132 4.039133 2.673899 2.143534 42 H 2.759947 4.148505 6.475225 6.207031 7.351424 43 H 3.058079 4.073731 6.035760 6.087744 7.361565 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421101 1.397462 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433683 2.452539 3.717616 32 H 11.926155 13.247698 13.643733 12.776354 11.401930 33 H 11.074121 12.194468 12.175066 11.023364 9.775620 34 H 6.937145 8.214122 8.682714 7.986822 6.666674 35 H 8.197516 9.055924 8.980115 8.023930 7.046076 36 H 6.270656 7.329707 7.304781 6.205591 4.916438 37 H 2.911666 4.247242 5.289120 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867033 40 H 3.867358 3.403056 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631898 9.740243 9.747602 8.640797 7.374777 43 H 8.487645 9.693506 9.917329 8.980487 7.666611 31 32 33 34 35 31 C 0.000000 32 H 15.054408 0.000000 33 H 13.461859 4.166399 0.000000 34 H 10.073006 5.610095 6.085664 0.000000 35 H 10.098912 8.023011 6.978782 4.187789 0.000000 36 H 8.618851 6.900893 4.882270 3.961431 5.184873 37 H 6.628396 9.737024 9.759630 5.032263 7.665587 38 H 4.579111 11.772881 11.295705 6.812627 8.525427 39 H 2.673605 14.052532 13.176731 8.981621 9.940884 40 H 2.673769 13.255217 11.196406 8.610103 8.217785 41 H 4.593547 10.782950 8.885391 6.287713 6.416879 42 H 11.050136 5.198661 2.576492 4.789630 6.248936 43 H 11.272770 4.796775 3.545923 4.768901 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634017 2.243057 0.000000 39 H 8.333281 4.693602 2.450813 0.000000 40 H 6.514198 6.336645 4.950915 4.297953 0.000000 41 H 4.097732 4.789948 4.289929 4.949505 2.475368 42 H 2.495266 7.476719 8.882240 10.717162 8.887309 43 H 3.194467 6.906368 8.551388 10.578060 9.394709 41 42 43 41 H 0.000000 42 H 6.536307 0.000000 43 H 7.010299 1.774698 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): 0.3202115 0.0637647 0.0616383 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 2859.4094291700 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000021 -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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3426 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2160 360. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000001008 0.000000089 -0.000000518 2 9 0.000000626 0.000001922 -0.000000469 3 9 0.000001270 -0.000000115 0.000000691 4 8 -0.000000414 -0.000000033 -0.000000245 5 1 -0.000000408 0.000000074 -0.000000196 6 7 0.000000864 -0.000000143 0.000000527 7 7 0.000000051 -0.000000159 0.000000057 8 7 0.000000460 -0.000000387 0.000000440 9 7 -0.000000273 -0.000000244 -0.000000062 10 7 -0.000000620 -0.000000644 -0.000000212 11 6 0.000000380 0.000000102 0.000000120 12 6 0.000000895 -0.000000456 0.000000473 13 6 0.000000205 -0.000000666 0.000000390 14 6 0.000000021 -0.000000161 0.000000128 15 6 0.000000515 0.000000331 0.000000060 16 6 0.000000341 0.000000925 -0.000000187 17 6 0.000000722 0.000001294 -0.000000181 18 6 0.000001373 0.000001306 0.000000110 19 6 0.000001587 0.000000735 0.000000412 20 6 0.000001100 0.000000342 0.000000390 21 6 0.000000132 -0.000000240 0.000000177 22 6 -0.000000342 -0.000000163 -0.000000075 23 6 -0.000001131 0.000000055 -0.000000610 24 6 -0.000000738 -0.000000106 -0.000000285 25 6 -0.000000718 -0.000000198 -0.000000234 26 6 -0.000001166 -0.000000109 -0.000000517 27 6 -0.000001142 -0.000000148 -0.000000433 28 6 -0.000000702 -0.000000430 -0.000000141 29 6 -0.000000256 -0.000000516 0.000000136 30 6 -0.000000258 -0.000000458 0.000000048 31 6 -0.000000670 -0.000000431 -0.000000034 32 1 0.000000191 0.000000324 -0.000000028 33 1 0.000001241 -0.000000667 0.000000867 34 1 -0.000000103 0.000000937 -0.000000432 35 1 0.000001498 0.000001591 0.000000106 36 1 0.000000364 -0.000000543 0.000000407 37 1 -0.000001575 0.000000156 -0.000000802 38 1 -0.000001548 0.000000014 -0.000000750 39 1 -0.000001509 -0.000000125 -0.000000666 40 1 0.000000137 -0.000000668 0.000000332 41 1 0.000000113 -0.000000494 0.000000232 42 1 0.000000610 -0.000000845 0.000000633 43 1 -0.000000112 -0.000001050 0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001922 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000024 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 25 26 28 39 59 DE= 1.86D-11 DEPred=-2.53D-11 R=-7.36D-01 Trust test=-7.36D-01 RLast= 6.99D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 -1 0 0 -1 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 1 0 1 0 Eigenvalues --- 0.00036 0.00207 0.00262 0.00359 0.00943 Eigenvalues --- 0.01259 0.01512 0.01545 0.01623 0.01832 Eigenvalues --- 0.01851 0.01933 0.02005 0.02034 0.02106 Eigenvalues --- 0.02126 0.02154 0.02170 0.02189 0.02217 Eigenvalues --- 0.02231 0.02238 0.02276 0.02330 0.02408 Eigenvalues --- 0.02455 0.02550 0.02588 0.02629 0.02776 Eigenvalues --- 0.03203 0.03793 0.04262 0.05291 0.05621 Eigenvalues --- 0.05821 0.05861 0.06558 0.06665 0.07505 Eigenvalues --- 0.07699 0.08518 0.09196 0.10310 0.12622 Eigenvalues --- 0.13098 0.14146 0.15711 0.15879 0.15952 Eigenvalues --- 0.16000 0.16000 0.16005 0.16015 0.16137 Eigenvalues --- 0.16525 0.17821 0.20027 0.20294 0.21342 Eigenvalues --- 0.22006 0.22418 0.22904 0.22920 0.23995 Eigenvalues --- 0.24121 0.24264 0.24419 0.24607 0.24990 Eigenvalues --- 0.25168 0.25841 0.26128 0.26831 0.28031 Eigenvalues --- 0.29363 0.29898 0.30814 0.31975 0.32205 Eigenvalues --- 0.33167 0.34210 0.34460 0.34941 0.35037 Eigenvalues --- 0.35170 0.35306 0.35363 0.35431 0.35476 Eigenvalues --- 0.35479 0.35623 0.35679 0.35829 0.35901 Eigenvalues --- 0.36025 0.36232 0.36769 0.40408 0.42257 Eigenvalues --- 0.42756 0.43578 0.43673 0.46035 0.46399 Eigenvalues --- 0.46925 0.48030 0.48308 0.49208 0.49616 Eigenvalues --- 0.50832 0.51841 0.51957 0.53168 0.53817 Eigenvalues --- 0.54360 0.56156 0.57040 0.58819 0.60789 Eigenvalues --- 0.65004 0.67536 1.35344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-9.64816133D-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: 0.77726 0.22274 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000873 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.24083 -0.00000 -0.00000 -0.00000 -0.00000 3.24083 R3 2.54101 -0.00000 0.00000 -0.00000 0.00000 2.54101 R4 2.55794 -0.00000 0.00000 -0.00000 -0.00000 2.55794 R5 1.85483 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60610 0.00000 -0.00000 -0.00000 -0.00000 2.60610 R7 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49689 -0.00000 -0.00000 -0.00000 -0.00000 2.49689 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 -0.00000 0.00000 0.00000 2.49263 R11 2.53144 0.00000 0.00000 0.00000 0.00000 2.53144 R12 2.74701 0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 -0.00000 -0.00000 -0.00000 2.45495 R14 2.60338 -0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 -0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96306 0.00000 0.00000 0.00000 0.00000 2.96306 R22 2.77293 0.00000 -0.00000 -0.00000 -0.00000 2.77293 R23 2.79377 0.00000 -0.00000 -0.00000 -0.00000 2.79377 R24 2.77556 -0.00000 -0.00000 -0.00000 -0.00000 2.77556 R25 2.98648 0.00000 0.00000 0.00000 0.00000 2.98648 R26 2.54024 -0.00000 0.00000 -0.00000 -0.00000 2.54024 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73281 0.00000 -0.00000 0.00000 0.00000 2.73281 R29 2.54925 0.00000 0.00000 0.00000 0.00000 2.54925 R30 2.05726 0.00000 0.00000 0.00000 0.00000 2.05726 R31 2.51985 -0.00000 0.00000 -0.00000 -0.00000 2.51985 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 -0.00000 0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 -0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R41 2.64280 -0.00000 -0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 -0.00000 0.00000 -0.00000 2.64082 R44 2.70927 -0.00000 -0.00000 0.00000 0.00000 2.70927 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 -0.00000 -0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79678 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2.12019 A59 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07433 -0.00000 -0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 0.00000 0.00000 0.00000 0.00000 2.10874 A62 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A63 2.07288 0.00000 -0.00000 -0.00000 -0.00000 2.07288 A64 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A65 2.09876 0.00000 -0.00000 0.00000 0.00000 2.09876 A66 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A67 2.09399 -0.00000 -0.00000 -0.00000 -0.00000 2.09399 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09528 -0.00000 -0.00000 0.00000 0.00000 2.09528 A70 2.09018 0.00000 0.00000 0.00000 0.00000 2.09018 A71 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A72 2.09932 0.00000 -0.00000 0.00000 0.00000 2.09932 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07645 -0.00000 0.00000 -0.00000 -0.00000 2.07645 A75 2.09791 0.00000 -0.00000 0.00000 -0.00000 2.09791 A76 3.14156 -0.00000 -0.00000 -0.00000 -0.00000 3.14156 A77 3.14184 -0.00000 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0.00000 -0.92350 D37 2.85981 0.00000 0.00000 0.00000 0.00000 2.85981 D38 1.55126 0.00000 0.00000 0.00000 0.00000 1.55126 D39 -0.03816 0.00000 0.00000 0.00000 0.00000 -0.03816 D40 -2.56369 -0.00000 0.00000 0.00000 0.00000 -2.56369 D41 2.45035 -0.00000 0.00000 0.00000 0.00000 2.45035 D42 -0.07518 -0.00000 0.00000 0.00000 0.00000 -0.07518 D43 0.10051 0.00000 -0.00000 -0.00000 -0.00000 0.10051 D44 2.67379 0.00000 0.00000 0.00000 0.00000 2.67379 D45 -2.36170 0.00000 -0.00000 -0.00000 -0.00000 -2.36171 D46 0.21158 0.00000 0.00000 0.00000 0.00000 0.21158 D47 -2.85276 -0.00000 0.00000 -0.00000 -0.00000 -2.85276 D48 0.30328 -0.00000 0.00000 -0.00000 0.00000 0.30328 D49 -0.25741 0.00000 0.00000 0.00000 0.00000 -0.25741 D50 2.89862 0.00000 0.00000 0.00000 0.00000 2.89862 D51 2.32168 -0.00000 0.00000 -0.00000 0.00000 2.32168 D52 -0.80547 -0.00000 0.00000 0.00000 0.00000 -0.80547 D53 0.03071 0.00000 -0.00000 -0.00000 -0.00000 0.03071 D54 3.04230 0.00000 -0.00000 0.00000 -0.00000 3.04230 D55 -2.52081 -0.00000 -0.00000 -0.00000 -0.00000 -2.52081 D56 0.49078 0.00000 -0.00000 -0.00000 -0.00000 0.49078 D57 1.19138 0.00000 -0.00000 0.00000 -0.00000 1.19138 D58 -2.08021 0.00000 -0.00000 0.00000 -0.00000 -2.08021 D59 -0.21488 0.00000 -0.00000 0.00000 0.00000 -0.21488 D60 -2.56671 0.00000 -0.00000 0.00000 0.00000 -2.56671 D61 2.31336 0.00000 -0.00000 0.00000 0.00000 2.31336 D62 -0.03848 0.00000 0.00000 0.00000 0.00000 -0.03848 D63 3.13313 0.00000 -0.00000 0.00000 0.00000 3.13313 D64 -0.20400 0.00000 -0.00000 0.00000 0.00000 -0.20400 D65 -0.02304 0.00000 -0.00000 -0.00000 -0.00000 -0.02304 D66 2.92301 0.00000 -0.00000 0.00000 -0.00000 2.92301 D67 -2.84901 0.00000 -0.00000 -0.00000 -0.00000 -2.84901 D68 0.46869 0.00000 -0.00000 -0.00000 -0.00000 0.46869 D69 0.48420 -0.00000 -0.00000 -0.00000 -0.00000 0.48420 D70 -2.48129 -0.00000 -0.00000 -0.00000 -0.00000 -2.48129 D71 -0.25702 -0.00000 -0.00000 -0.00000 -0.00000 -0.25702 D72 2.69608 -0.00000 0.00000 -0.00000 -0.00000 2.69608 D73 2.76701 0.00000 0.00000 0.00000 0.00000 2.76701 D74 -0.24008 0.00000 0.00000 0.00000 0.00000 -0.24008 D75 -0.09114 0.00000 0.00000 0.00001 0.00001 -0.09113 D76 3.02336 0.00000 0.00000 0.00001 0.00001 3.02336 D77 1.24785 0.00000 0.00000 0.00001 0.00001 1.24786 D78 -1.92085 0.00000 0.00000 0.00001 0.00001 -1.92084 D79 -2.68774 0.00000 0.00000 0.00001 0.00001 -2.68773 D80 0.42675 0.00000 0.00000 0.00000 0.00001 0.42676 D81 0.00534 -0.00000 0.00000 -0.00000 -0.00000 0.00534 D82 -3.13557 -0.00000 -0.00000 -0.00000 -0.00000 -3.13558 D83 3.13997 -0.00000 0.00000 -0.00000 0.00000 3.13997 D84 -0.00094 0.00000 0.00000 -0.00000 0.00000 -0.00094 D85 3.14120 0.00000 0.00001 -0.00000 0.00001 3.14121 D86 -0.00040 0.00000 0.00001 -0.00000 0.00001 -0.00040 D87 -0.00110 0.00000 0.00001 -0.00000 0.00001 -0.00109 D88 3.14048 0.00000 0.00001 -0.00000 0.00001 3.14049 D89 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D90 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00025 D91 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D92 -3.14133 0.00000 0.00000 -0.00000 0.00000 -3.14133 D93 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D94 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D95 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D96 -3.14151 0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00023 0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D98 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14121 0.00000 -0.00000 0.00000 -0.00000 3.14121 D100 -0.00026 -0.00000 -0.00000 0.00000 -0.00000 -0.00026 D101 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14158 -0.00000 -0.00000 0.00000 -0.00000 3.14158 D104 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00022 -0.00000 -0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.068808D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733011 5.276210 7.319074 2 9 0 -1.124214 7.878412 3.771809 3 9 0 3.834148 9.718472 3.960913 4 8 0 3.139142 5.677426 4.877607 5 1 0 3.376323 5.429708 3.957938 6 7 0 5.318609 7.406523 0.969542 7 7 0 4.495088 6.001974 2.519037 8 7 0 4.997053 7.113099 3.110125 9 7 0 2.016968 7.547543 8.471805 10 7 0 -0.448143 9.374182 15.437716 11 6 0 4.708252 6.228165 1.237133 12 6 0 5.478257 7.936427 2.169353 13 6 0 4.934062 7.260090 4.554956 14 6 0 3.530430 6.987304 5.059258 15 6 0 2.380812 8.044517 4.920498 16 6 0 1.044592 7.520270 4.566456 17 6 0 0.090859 8.347829 4.105458 18 6 0 0.283463 9.778361 4.193801 19 6 0 1.558932 10.217530 4.182585 20 6 0 2.589597 9.395875 4.384307 21 6 0 3.039590 7.615153 6.291356 22 6 0 2.290491 6.927910 7.363243 23 6 0 1.090023 5.482129 8.895555 24 6 0 1.333205 6.743669 9.357344 25 6 0 0.942605 7.293541 10.668629 26 6 0 0.246633 6.522435 11.606415 27 6 0 -0.113186 7.052122 12.832587 28 6 0 0.221097 8.374177 13.142839 29 6 0 0.916087 9.154770 12.215174 30 6 0 1.270778 8.614325 10.991109 31 6 0 -0.149286 8.927527 14.412511 32 1 0 4.413398 5.519013 0.476977 33 1 0 5.925086 8.892318 2.399083 34 1 0 0.837686 6.466686 4.694724 35 1 0 -0.579334 10.398590 4.430592 36 1 0 3.646644 8.420316 6.691223 37 1 0 0.580447 4.667281 9.387232 38 1 0 -0.020269 5.496189 11.383067 39 1 0 -0.652133 6.446671 13.551895 40 1 0 1.174997 10.179339 12.455912 41 1 0 1.809056 9.212600 10.267115 42 1 0 5.278733 8.256707 4.810833 43 1 0 5.595410 6.522612 5.016215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245787 0.000000 3 F 5.951950 5.292157 0.000000 4 O 2.845863 4.923751 4.201596 0.000000 5 H 3.744499 5.126951 4.313132 0.981535 0.000000 6 N 7.596795 7.041686 4.061654 4.797169 4.075633 7 N 5.585351 6.055328 4.040817 2.739849 1.910381 8 N 5.634127 6.204308 2.977273 2.938875 2.485832 9 N 2.562884 5.662725 5.325713 4.204149 5.167985 10 N 9.352174 11.780823 12.254532 11.749490 12.726772 11 C 6.837271 6.570049 4.512791 4.002308 3.132786 12 C 6.900959 6.794398 3.014708 4.231924 3.728377 13 C 4.671494 6.139898 2.757959 2.414678 2.476546 14 C 3.356386 4.910937 2.959372 1.379088 1.913834 15 C 3.719723 3.692192 2.415598 2.485965 2.958849 16 C 3.617545 2.337401 3.602832 2.807139 3.190253 17 C 4.739075 1.344647 3.988955 4.125444 4.396756 18 C 5.669029 2.401965 3.558818 5.043824 5.341553 19 C 5.855298 3.583222 2.339830 4.857228 5.126072 20 C 5.130130 4.058354 1.353601 3.791069 4.065858 21 C 2.869496 4.873878 3.238246 2.400705 3.214716 22 C 1.743802 5.045995 4.663256 2.909003 3.875531 23 C 1.714972 6.074355 7.058860 4.514524 5.441505 24 C 2.543192 6.206831 6.650236 4.946345 5.920677 25 C 3.989221 7.223568 7.696412 6.400979 7.377684 26 C 4.705708 8.068392 9.029873 7.372754 8.335959 27 C 6.079567 9.154378 10.069630 8.703397 9.673071 28 C 6.767535 9.480077 9.958365 9.170688 10.148289 29 C 6.299396 8.779654 8.773007 8.418656 9.386735 30 C 4.984026 7.641717 7.563971 7.034988 8.002537 31 C 8.197073 10.736651 11.212905 10.596759 11.574228 32 H 7.352395 6.862057 5.487148 4.584144 3.633262 33 H 7.406486 7.252931 2.737493 4.923424 4.573389 34 H 3.017624 2.587236 4.482340 2.439893 2.839517 35 H 6.318943 2.661237 4.490209 6.026298 6.368705 36 H 3.733844 5.619406 3.029019 3.327192 4.060500 37 H 2.444684 6.689560 8.096051 5.282427 6.154304 38 H 4.431526 8.051393 9.368702 7.234344 8.165403 39 H 6.775467 9.895597 11.082343 9.497830 10.454984 40 H 7.123143 9.273310 8.913387 9.030824 9.981001 41 H 4.918526 7.250733 6.642671 6.581290 7.521457 42 H 5.267521 6.497723 2.223948 3.351866 3.512623 43 H 4.666347 6.967071 3.798582 2.601308 2.690489 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197846 6.630634 6.149574 0.000000 10 N 15.698891 14.237260 13.664997 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830980 15.431863 12 C 1.321300 2.197955 1.339581 7.200878 14.602698 13 C 3.608950 2.433212 1.453655 4.892215 12.323635 14 C 4.483203 2.890356 2.442525 3.774906 11.368317 15 C 4.964649 3.795939 3.315072 3.604324 10.971913 16 C 5.587303 4.289880 4.231860 4.024675 11.128770 17 C 6.168419 5.236124 5.156160 4.838939 11.391399 18 C 6.432274 5.899467 5.522310 5.126686 11.274938 19 C 5.688635 5.399936 4.754822 5.073070 11.463750 20 C 4.802671 4.316096 3.553934 4.522375 11.463254 21 C 5.793027 4.353299 3.768813 2.409291 9.945570 22 C 7.090697 5.402215 5.044679 1.299104 8.870258 23 C 9.187269 7.247391 7.169110 2.303199 7.766203 24 C 9.310105 7.570341 7.251759 1.377652 6.860300 25 C 10.641168 8.983547 8.579166 2.458619 5.385856 26 C 11.817344 10.044933 9.752042 3.743088 4.826390 27 C 13.052273 11.344968 10.983830 4.878465 3.505832 28 C 13.232919 11.694422 11.182819 5.072183 2.591206 29 C 12.202574 10.805759 10.184529 4.219944 3.506286 30 C 10.875455 9.433798 8.845830 2.835792 4.827462 31 C 14.591941 13.098999 12.550732 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589242 16.196315 33 H 2.149183 3.226976 2.128954 7.345731 14.520888 34 H 5.902452 4.280906 4.497682 4.101865 11.203516 35 H 7.464386 6.980976 6.605617 5.585754 11.055469 36 H 6.046560 4.896465 4.044340 2.566720 9.704549 37 H 10.040475 8.017351 8.055465 3.346268 7.734421 38 H 11.857256 9.960687 9.809664 4.102906 5.626907 39 H 13.960183 12.182594 11.890669 5.843230 3.488303 40 H 12.521770 11.278956 10.552425 4.848543 3.489129 41 H 10.100680 8.806565 8.111334 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954265 12.123387 43 H 4.151324 2.778070 2.083239 5.079058 12.379970 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070896 3.611981 1.516217 0.000000 15 C 4.720517 4.144230 2.695928 1.567984 0.000000 16 C 5.116281 5.057339 3.898180 2.589653 1.478400 17 C 5.834430 5.739495 4.984158 3.819870 2.449525 18 C 6.397228 5.871711 5.300961 4.368273 2.816590 19 C 5.874430 4.961616 4.502956 3.884549 2.437619 20 C 4.942447 3.921780 3.176037 2.672440 1.468761 21 C 5.500304 4.800127 2.594259 1.467374 1.580378 22 C 6.623023 6.177009 3.871083 2.617121 2.687373 23 C 8.502915 8.397735 6.064534 4.789396 4.902351 24 C 8.808775 8.382800 6.024599 4.833291 4.740812 25 C 10.211182 9.655212 7.301358 6.185116 5.972723 26 C 11.292238 10.882435 8.499364 7.339257 7.181430 27 C 12.584900 12.072729 9.697274 8.585149 8.355000 28 C 12.902936 12.175662 9.859258 8.844173 8.507641 29 C 11.977600 11.100282 8.855104 7.920848 7.522658 30 C 10.613672 9.797234 7.528456 6.552868 6.197514 31 C 14.299399 13.510974 11.215710 10.236607 9.863033 32 H 1.080589 3.137188 4.464567 4.892117 5.500404 33 H 3.150956 1.079889 2.879946 4.054625 4.431498 34 H 5.195489 5.483843 4.174844 2.766731 2.218505 35 H 7.453133 6.918804 6.345327 5.377941 3.813677 36 H 5.973243 4.902679 2.750855 2.174935 2.208852 37 H 9.268185 9.315237 7.001965 5.728549 5.882071 38 H 11.217606 11.003685 8.618576 7.404151 7.350100 39 H 13.432603 13.013966 10.621306 9.482142 9.287244 40 H 12.407927 11.373741 9.223756 8.393309 7.924262 41 H 9.942472 8.981392 6.797552 5.919193 5.502512 42 H 4.148706 2.668296 1.085134 2.174779 2.907748 43 H 3.892970 3.180758 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446141 0.000000 19 C 2.772565 2.378438 1.349006 0.000000 20 C 2.436825 2.723940 2.345388 1.333446 0.000000 21 C 2.638996 3.742990 4.083558 3.662189 2.647698 22 C 3.118521 4.179439 4.711539 4.633937 3.879997 23 C 4.785099 5.670590 6.419863 6.697461 6.157718 24 C 4.861997 5.630191 6.080583 6.236730 5.774411 25 C 6.107235 6.701656 6.966506 7.141312 6.828257 26 C 7.154958 7.721442 8.096249 8.395779 8.118188 27 C 8.359936 8.825149 9.067433 9.361534 9.174511 28 C 8.658039 9.038358 9.058748 9.245211 9.130474 29 C 7.822467 8.191437 8.070410 8.128050 8.011320 30 C 6.521064 6.991095 6.966575 7.000664 6.782325 31 C 10.017510 10.326134 10.263198 10.451484 10.406042 32 H 5.663720 6.312877 7.000942 6.629899 5.798580 33 H 5.513552 6.102982 5.986150 4.899017 3.914099 34 H 1.081342 2.108004 3.394890 3.853740 3.427200 35 H 3.307615 2.181855 1.088657 2.160202 3.324110 36 H 3.477844 4.397163 4.403680 3.725827 2.718626 37 H 5.620931 6.456258 7.292672 7.671444 7.171161 38 H 7.190064 7.817147 8.373458 8.753964 8.426245 39 H 9.207041 9.664451 9.977446 10.338867 10.161265 40 H 8.326533 8.617416 8.319741 8.282319 8.231993 41 H 5.995490 6.454924 6.287501 6.172030 5.937194 42 H 4.304651 5.236401 5.258221 4.251640 2.951454 43 H 4.680550 5.870346 6.284349 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365237 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447338 6.306966 5.211372 4.269111 2.794650 29 C 6.478526 5.512634 4.953627 3.762258 2.420057 30 C 5.120030 4.128586 3.772886 2.484439 1.398628 31 C 8.822948 7.722899 6.621440 5.702782 4.228332 32 H 6.331521 7.342505 9.050891 9.478834 10.911696 33 H 5.010692 6.458488 8.787000 8.609266 9.786041 34 H 2.952388 3.073169 4.322038 4.697051 6.031769 35 H 4.930170 5.374194 6.847936 6.425662 7.132372 36 H 1.084756 2.125568 4.475303 3.907857 4.939758 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228584 6.869501 5.064282 4.650165 3.402000 40 H 6.932063 6.144216 5.894671 4.629253 3.402384 41 H 4.457881 3.726132 4.039134 2.673899 2.143534 42 H 2.759947 4.148505 6.475224 6.207032 7.351426 43 H 3.058079 4.073731 6.035759 6.087746 7.361569 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397462 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433683 2.452539 3.717616 32 H 11.926155 13.247697 13.643732 12.776353 11.401929 33 H 11.074120 12.194469 12.175067 11.023366 9.775621 34 H 6.937141 8.214117 8.682705 7.986809 6.666662 35 H 8.197513 9.055918 8.980099 8.023907 7.046055 36 H 6.270657 7.329709 7.304783 6.205594 4.916441 37 H 2.911666 4.247242 5.289120 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631898 9.740244 9.747606 8.640803 7.374782 43 H 8.487646 9.693509 9.917336 8.980497 7.666619 31 32 33 34 35 31 C 0.000000 32 H 15.054407 0.000000 33 H 13.461861 4.166399 0.000000 34 H 10.072996 5.610097 6.085663 0.000000 35 H 10.098894 8.023012 6.978780 4.187789 0.000000 36 H 8.618853 6.900893 4.882269 3.961430 5.184873 37 H 6.628396 9.737023 9.759628 5.032263 7.665590 38 H 4.579111 11.772881 11.295704 6.812628 8.525432 39 H 2.673605 14.052532 13.176731 8.981617 9.940882 40 H 2.673769 13.255216 11.196409 8.610088 8.217755 41 H 4.593547 10.782949 8.885393 6.287698 6.416851 42 H 11.050141 5.198662 2.576492 4.789630 6.248936 43 H 11.272777 4.796775 3.545924 4.768901 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634017 2.243057 0.000000 39 H 8.333282 4.693602 2.450813 0.000000 40 H 6.514202 6.336645 4.950915 4.297953 0.000000 41 H 4.097737 4.789948 4.289929 4.949505 2.475368 42 H 2.495266 7.476718 8.882238 10.717163 8.887317 43 H 3.194467 6.906366 8.551385 10.578061 9.394721 41 42 43 41 H 0.000000 42 H 6.536314 0.000000 43 H 7.010311 1.774698 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): 0.3202117 0.0637647 0.0616383 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 2859.4095851637 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1290. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2227 184. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1290. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1155 225. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 A.U. after 3 cycles NFock= 3 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 -0.000001024 0.000000122 -0.000000502 2 9 0.000000623 0.000001924 -0.000000474 3 9 0.000001378 -0.000000095 0.000000660 4 8 -0.000000432 -0.000000010 -0.000000202 5 1 -0.000000406 0.000000068 -0.000000225 6 7 0.000000912 -0.000000119 0.000000417 7 7 0.000000095 -0.000000027 0.000000082 8 7 0.000000427 -0.000000462 0.000000334 9 7 -0.000000222 -0.000000235 -0.000000012 10 7 -0.000000655 -0.000000542 0.000000000 11 6 0.000000321 -0.000000016 0.000000184 12 6 0.000000862 -0.000000414 0.000000686 13 6 0.000000235 -0.000000672 0.000000326 14 6 0.000000073 -0.000000119 0.000000140 15 6 0.000000458 0.000000182 0.000000128 16 6 0.000000340 0.000000924 -0.000000201 17 6 0.000000803 0.000001378 -0.000000188 18 6 0.000001289 0.000001266 0.000000119 19 6 0.000001381 0.000000836 0.000000384 20 6 0.000001185 0.000000235 0.000000475 21 6 0.000000101 -0.000000223 0.000000120 22 6 -0.000000326 -0.000000149 -0.000000144 23 6 -0.000001174 0.000000052 -0.000000577 24 6 -0.000000753 -0.000000153 -0.000000289 25 6 -0.000000718 -0.000000230 -0.000000261 26 6 -0.000001208 -0.000000121 -0.000000502 27 6 -0.000001160 -0.000000147 -0.000000447 28 6 -0.000000688 -0.000000381 -0.000000108 29 6 -0.000000239 -0.000000544 0.000000159 30 6 -0.000000228 -0.000000404 0.000000070 31 6 -0.000000621 -0.000000576 -0.000000306 32 1 0.000000202 0.000000310 -0.000000047 33 1 0.000001257 -0.000000652 0.000000847 34 1 -0.000000092 0.000000975 -0.000000430 35 1 0.000001556 0.000001554 0.000000083 36 1 0.000000359 -0.000000559 0.000000398 37 1 -0.000001575 0.000000171 -0.000000808 38 1 -0.000001578 0.000000030 -0.000000761 39 1 -0.000001532 -0.000000125 -0.000000686 40 1 0.000000175 -0.000000673 0.000000335 41 1 0.000000132 -0.000000499 0.000000250 42 1 0.000000608 -0.000000862 0.000000628 43 1 -0.000000139 -0.000001016 0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001924 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000133 RMS 0.000000032 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 25 26 28 39 60 DE= -1.55D-11 DEPred=-3.07D-12 R= 5.04D+00 Trust test= 5.04D+00 RLast= 2.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 -1 0 0 -1 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 1 0 1 0 Eigenvalues --- 0.00047 0.00199 0.00334 0.00403 0.00930 Eigenvalues --- 0.01154 0.01504 0.01536 0.01636 0.01832 Eigenvalues --- 0.01860 0.01948 0.02005 0.02038 0.02104 Eigenvalues --- 0.02126 0.02169 0.02171 0.02189 0.02218 Eigenvalues --- 0.02231 0.02238 0.02278 0.02334 0.02385 Eigenvalues --- 0.02486 0.02561 0.02596 0.02630 0.02810 Eigenvalues --- 0.03192 0.03796 0.04298 0.05245 0.05618 Eigenvalues --- 0.05830 0.05877 0.06532 0.06672 0.07512 Eigenvalues --- 0.07702 0.08243 0.09174 0.09916 0.12463 Eigenvalues --- 0.12998 0.14193 0.15675 0.15880 0.15950 Eigenvalues --- 0.15981 0.16000 0.16005 0.16015 0.16091 Eigenvalues --- 0.16487 0.17719 0.19757 0.20275 0.21293 Eigenvalues --- 0.22007 0.22386 0.22859 0.22920 0.23997 Eigenvalues --- 0.24026 0.24273 0.24332 0.24626 0.24989 Eigenvalues --- 0.25128 0.25829 0.26141 0.26547 0.27620 Eigenvalues --- 0.29211 0.29833 0.30630 0.31759 0.32271 Eigenvalues --- 0.33162 0.34138 0.34400 0.34932 0.35023 Eigenvalues --- 0.35182 0.35296 0.35364 0.35435 0.35462 Eigenvalues --- 0.35477 0.35614 0.35636 0.35830 0.35886 Eigenvalues --- 0.36017 0.36206 0.36773 0.40393 0.42238 Eigenvalues --- 0.42736 0.43081 0.43753 0.46038 0.46244 Eigenvalues --- 0.46898 0.47878 0.48148 0.49107 0.49265 Eigenvalues --- 0.50885 0.51081 0.51890 0.53135 0.53562 Eigenvalues --- 0.54228 0.56073 0.56971 0.58825 0.60759 Eigenvalues --- 0.64982 0.67370 1.32483 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-2.18041049D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46409 0.53591 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001010 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 -0.00000 -0.00000 -0.00000 3.29531 R2 3.24083 0.00000 0.00000 -0.00000 -0.00000 3.24083 R3 2.54101 -0.00000 -0.00000 -0.00000 -0.00000 2.54101 R4 2.55794 0.00000 0.00000 0.00000 0.00000 2.55794 R5 1.85483 0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60610 0.00000 0.00000 -0.00000 -0.00000 2.60610 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49689 0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56053 -0.00000 -0.00000 0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 0.00000 0.00000 2.49263 R11 2.53144 -0.00000 -0.00000 0.00000 0.00000 2.53144 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60338 0.00000 0.00000 -0.00000 0.00000 2.60338 R15 2.18740 0.00000 0.00000 -0.00000 0.00000 2.18740 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 -0.00000 0.00000 2.04069 R18 2.86524 0.00000 -0.00000 -0.00000 -0.00000 2.86524 R19 2.05061 -0.00000 -0.00000 -0.00000 -0.00000 2.05061 R20 2.06492 -0.00000 -0.00000 0.00000 -0.00000 2.06492 R21 2.96306 -0.00000 -0.00000 0.00000 0.00000 2.96306 R22 2.77293 -0.00000 0.00000 -0.00000 -0.00000 2.77293 R23 2.79377 -0.00000 0.00000 -0.00000 -0.00000 2.79377 R24 2.77556 0.00000 0.00000 -0.00000 -0.00000 2.77556 R25 2.98648 0.00000 -0.00000 0.00000 -0.00000 2.98648 R26 2.54024 -0.00000 0.00000 -0.00000 -0.00000 2.54024 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73281 -0.00000 -0.00000 -0.00000 -0.00000 2.73281 R29 2.54925 -0.00000 -0.00000 0.00000 0.00000 2.54925 R30 2.05726 -0.00000 -0.00000 0.00000 -0.00000 2.05726 R31 2.51985 0.00000 0.00000 0.00000 0.00000 2.51985 R32 2.79168 -0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 -0.00000 -0.00000 0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 0.00000 0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 0.00000 -0.00000 2.04002 R36 2.78656 0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 -0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 -0.00000 0.00000 0.00000 2.04781 R41 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R44 2.70927 -0.00000 -0.00000 -0.00000 -0.00000 2.70927 R45 2.61590 -0.00000 -0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 -0.00000 0.00000 0.00000 2.04566 A1 1.55364 0.00000 0.00000 -0.00000 0.00000 1.55364 A2 1.86980 0.00000 -0.00000 0.00000 0.00000 1.86980 A3 1.79678 -0.00000 0.00000 -0.00000 0.00000 1.79678 A4 1.79616 0.00000 0.00000 0.00000 0.00000 1.79616 A5 1.90786 0.00000 0.00000 -0.00000 -0.00000 1.90786 A6 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 -0.00000 -0.00000 0.00000 0.00000 2.28028 A8 1.95486 0.00000 -0.00000 0.00000 0.00000 1.95486 A9 1.99789 -0.00000 -0.00000 -0.00000 -0.00000 1.99789 A10 2.15941 0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12589 0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 -0.00000 -0.00000 0.00000 -0.00000 1.92604 A13 2.21201 -0.00000 -0.00000 0.00000 0.00000 2.21201 A14 2.14513 0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93105 0.00000 0.00000 -0.00000 -0.00000 1.93105 A16 1.88965 -0.00000 -0.00000 0.00000 0.00000 1.88965 A17 1.90190 -0.00000 0.00000 -0.00000 -0.00000 1.90190 A18 1.96151 -0.00000 -0.00000 0.00000 0.00000 1.96151 A19 1.87389 -0.00000 -0.00000 -0.00000 -0.00000 1.87389 A20 1.90506 0.00000 -0.00000 0.00000 0.00000 1.90506 A21 1.97114 0.00000 0.00000 -0.00000 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0.00000 0.00000 2.12019 A59 2.08866 -0.00000 -0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 -0.00000 0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 -0.00000 -0.00000 -0.00000 -0.00000 2.10874 A62 2.10157 0.00000 0.00000 -0.00000 -0.00000 2.10157 A63 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 A64 2.09030 0.00000 -0.00000 0.00000 0.00000 2.09030 A65 2.09876 -0.00000 -0.00000 0.00000 0.00000 2.09876 A66 2.09412 0.00000 0.00000 -0.00000 -0.00000 2.09412 A67 2.09399 0.00000 0.00000 -0.00000 0.00000 2.09399 A68 2.09391 -0.00000 -0.00000 -0.00000 -0.00000 2.09391 A69 2.09528 -0.00000 -0.00000 0.00000 0.00000 2.09528 A70 2.09018 0.00000 -0.00000 0.00000 0.00000 2.09018 A71 2.09368 0.00000 0.00000 -0.00000 0.00000 2.09368 A72 2.09932 -0.00000 -0.00000 0.00000 -0.00000 2.09932 A73 2.10883 -0.00000 -0.00000 0.00000 -0.00000 2.10883 A74 2.07645 -0.00000 0.00000 -0.00000 -0.00000 2.07645 A75 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 A76 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 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-0.00000 -0.00000 -0.00000 -0.00000 0.00025 D91 0.00010 0.00000 -0.00000 -0.00000 -0.00000 0.00010 D92 -3.14133 -0.00000 -0.00000 -0.00000 -0.00000 -3.14133 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D98 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D100 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14127 0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D104 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D105 0.00013 0.00000 -0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 -0.00000 0.00000 0.00000 -0.00026 D110 3.14140 0.00000 -0.00000 0.00000 -0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 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 0.000010 0.000004 NO Predicted change in Energy=-5.234321D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732997 5.276215 7.319069 2 9 0 -1.124212 7.878402 3.771790 3 9 0 3.834143 9.718474 3.960915 4 8 0 3.139143 5.677427 4.877610 5 1 0 3.376327 5.429709 3.957941 6 7 0 5.318615 7.406524 0.969547 7 7 0 4.495094 6.001975 2.519043 8 7 0 4.997056 7.113102 3.110130 9 7 0 2.016964 7.547545 8.471805 10 7 0 -0.448124 9.374177 15.437726 11 6 0 4.708260 6.228164 1.237139 12 6 0 5.478259 7.936429 2.169358 13 6 0 4.934061 7.260095 4.554961 14 6 0 3.530428 6.987307 5.059259 15 6 0 2.380808 8.044516 4.920494 16 6 0 1.044590 7.520266 4.566448 17 6 0 0.090858 8.347822 4.105445 18 6 0 0.283457 9.778354 4.193785 19 6 0 1.558926 10.217527 4.182575 20 6 0 2.589592 9.395874 4.384302 21 6 0 3.039582 7.615156 6.291355 22 6 0 2.290484 6.927913 7.363241 23 6 0 1.090012 5.482133 8.895552 24 6 0 1.333199 6.743672 9.357344 25 6 0 0.942605 7.293542 10.668630 26 6 0 0.246626 6.522438 11.606414 27 6 0 -0.113188 7.052124 12.832588 28 6 0 0.221107 8.374175 13.142845 29 6 0 0.916102 9.154765 12.215183 30 6 0 1.270788 8.614322 10.991115 31 6 0 -0.149271 8.927523 14.412519 32 1 0 4.413410 5.519011 0.476983 33 1 0 5.925086 8.892322 2.399088 34 1 0 0.837686 6.466682 4.694715 35 1 0 -0.579343 10.398581 4.430572 36 1 0 3.646634 8.420322 6.691223 37 1 0 0.580434 4.667286 9.387229 38 1 0 -0.020285 5.496195 11.383062 39 1 0 -0.652139 6.446674 13.551894 40 1 0 1.175021 10.179332 12.455924 41 1 0 1.809071 9.212595 10.267123 42 1 0 5.278729 8.256713 4.810837 43 1 0 5.595408 6.522618 5.016223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245780 0.000000 3 F 5.951948 5.292157 0.000000 4 O 2.845864 4.923751 4.201597 0.000000 5 H 3.744499 5.126949 4.313133 0.981535 0.000000 6 N 7.596796 7.041680 4.061656 4.797169 4.075633 7 N 5.585352 6.055325 4.040819 2.739849 1.910382 8 N 5.634128 6.204305 2.977275 2.938875 2.485832 9 N 2.562884 5.662738 5.325712 4.204148 5.167984 10 N 9.352174 11.780853 12.254532 11.749489 12.726771 11 C 6.837271 6.570044 4.512793 4.002308 3.132786 12 C 6.900960 6.794394 3.014710 4.231924 3.728377 13 C 4.671497 6.139897 2.757959 2.414678 2.476546 14 C 3.356387 4.910937 2.959371 1.379088 1.913834 15 C 3.719720 3.692192 2.415597 2.485965 2.958849 16 C 3.617540 2.337401 3.602832 2.807139 3.190252 17 C 4.739069 1.344647 3.988955 4.125444 4.396754 18 C 5.669023 2.401965 3.558818 5.043823 5.341552 19 C 5.855293 3.583222 2.339830 4.857228 5.126072 20 C 5.130127 4.058354 1.353601 3.791069 4.065859 21 C 2.869496 4.873879 3.238244 2.400704 3.214716 22 C 1.743802 5.045999 4.663255 2.909003 3.875531 23 C 1.714972 6.074358 7.058859 4.514525 5.441505 24 C 2.543192 6.206843 6.650235 4.946344 5.920677 25 C 3.989221 7.223586 7.696411 6.400978 7.377684 26 C 4.705708 8.068405 9.029872 7.372754 8.335959 27 C 6.079567 9.154396 10.069630 8.703397 9.673071 28 C 6.767535 9.480103 9.958365 9.170687 10.148288 29 C 6.299396 8.779685 8.773008 8.418655 9.386734 30 C 4.984026 7.641744 7.563971 7.034987 8.002536 31 C 8.197073 10.736679 11.212905 10.596758 11.574227 32 H 7.352395 6.862051 5.487151 4.584143 3.633261 33 H 7.406487 7.252927 2.737494 4.923423 4.573389 34 H 3.017619 2.587236 4.482340 2.439892 2.839515 35 H 6.318937 2.661237 4.490209 6.026298 6.368704 36 H 3.733845 5.619407 3.029017 3.327192 4.060500 37 H 2.444684 6.689561 8.096049 5.282427 6.154305 38 H 4.431527 8.051399 9.368700 7.234345 8.165403 39 H 6.775467 9.895612 11.082342 9.497830 10.454984 40 H 7.123142 9.273345 8.913389 9.030823 9.981000 41 H 4.918525 7.250764 6.642673 6.581288 7.521456 42 H 5.267524 6.497723 2.223948 3.351865 3.512623 43 H 4.666352 6.967070 3.798582 2.601307 2.690489 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197845 6.630633 6.149573 0.000000 10 N 15.698890 14.237258 13.664994 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830979 15.431862 12 C 1.321300 2.197955 1.339581 7.200877 14.602695 13 C 3.608950 2.433212 1.453655 4.892213 12.323629 14 C 4.483202 2.890356 2.442524 3.774905 11.368315 15 C 4.964648 3.795939 3.315072 3.604327 10.971920 16 C 5.587300 4.289878 4.231859 4.024683 11.128786 17 C 6.168415 5.236121 5.156158 4.838950 11.391423 18 C 6.432270 5.899465 5.522308 5.126696 11.274962 19 C 5.688633 5.399936 4.754822 5.073076 11.463765 20 C 4.802670 4.316096 3.553934 4.522378 11.463261 21 C 5.793027 4.353299 3.768813 2.409291 9.945569 22 C 7.090696 5.402215 5.044679 1.299104 8.870258 23 C 9.187269 7.247392 7.169111 2.303199 7.766203 24 C 9.310104 7.570340 7.251759 1.377652 6.860300 25 C 10.641168 8.983546 8.579164 2.458619 5.385855 26 C 11.817344 10.044933 9.752041 3.743088 4.826390 27 C 13.052273 11.344968 10.983829 4.878465 3.505831 28 C 13.232918 11.694421 11.182816 5.072183 2.591206 29 C 12.202573 10.805758 10.184525 4.219944 3.506286 30 C 10.875454 9.433796 8.845827 2.835792 4.827462 31 C 14.591940 13.098998 12.550729 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589243 16.196316 33 H 2.149183 3.226976 2.128954 7.345729 14.520884 34 H 5.902449 4.280904 4.497680 4.101874 11.203531 35 H 7.464382 6.980974 6.605616 5.585766 11.055499 36 H 6.046559 4.896465 4.044340 2.566717 9.704545 37 H 10.040475 8.017352 8.055466 3.346268 7.734421 38 H 11.857256 9.960688 9.809664 4.102906 5.626907 39 H 13.960182 12.182594 11.890668 5.843230 3.488302 40 H 12.521768 11.278954 10.552420 4.848543 3.489129 41 H 10.100679 8.806563 8.111330 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954263 12.123380 43 H 4.151324 2.778069 2.083239 5.079054 12.379959 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070896 3.611981 1.516217 0.000000 15 C 4.720516 4.144229 2.695929 1.567984 0.000000 16 C 5.116279 5.057336 3.898180 2.589653 1.478400 17 C 5.834426 5.739492 4.984158 3.819870 2.449525 18 C 6.397225 5.871708 5.300961 4.368273 2.816590 19 C 5.874429 4.961615 4.502956 3.884549 2.437620 20 C 4.942447 3.921780 3.176037 2.672440 1.468761 21 C 5.500303 4.800127 2.594259 1.467374 1.580378 22 C 6.623022 6.177009 3.871083 2.617121 2.687374 23 C 8.502916 8.397735 6.064535 4.789396 4.902351 24 C 8.808775 8.382799 6.024597 4.833291 4.740814 25 C 10.211182 9.655211 7.301355 6.185116 5.972727 26 C 11.292238 10.882434 8.499363 7.339257 7.181433 27 C 12.584900 12.072727 9.697272 8.585149 8.355004 28 C 12.902936 12.175660 9.859253 8.844172 8.507646 29 C 11.977600 11.100279 8.855098 7.920847 7.522666 30 C 10.613671 9.797231 7.528451 6.552867 6.197521 31 C 14.299398 13.510971 11.215704 10.236606 9.863039 32 H 1.080589 3.137188 4.464567 4.892117 5.500404 33 H 3.150956 1.079889 2.879946 4.054625 4.431497 34 H 5.195486 5.483840 4.174844 2.766731 2.218505 35 H 7.453129 6.918801 6.345328 5.377942 3.813677 36 H 5.973243 4.902679 2.750856 2.174935 2.208852 37 H 9.268185 9.315237 7.001966 5.728550 5.882070 38 H 11.217606 11.003685 8.618576 7.404152 7.350101 39 H 13.432604 13.013965 10.621304 9.482142 9.287246 40 H 12.407927 11.373737 9.223748 8.393308 7.924270 41 H 9.942472 8.981388 6.797545 5.919191 5.502521 42 H 4.148706 2.668296 1.085134 2.174779 2.907748 43 H 3.892970 3.180759 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446141 0.000000 19 C 2.772565 2.378439 1.349006 0.000000 20 C 2.436824 2.723940 2.345387 1.333446 0.000000 21 C 2.638997 3.742991 4.083558 3.662190 2.647697 22 C 3.118523 4.179442 4.711541 4.633938 3.879997 23 C 4.785101 5.670591 6.419864 6.697461 6.157717 24 C 4.862004 5.630200 6.080591 6.236735 5.774413 25 C 6.107245 6.701671 6.966519 7.141321 6.828261 26 C 7.154965 7.721452 8.096259 8.395784 8.118190 27 C 8.359945 8.825163 9.067446 9.361542 9.174514 28 C 8.658053 9.038378 9.058768 9.245224 9.130480 29 C 7.822483 8.191461 8.070435 8.128067 8.011329 30 C 6.521079 6.991117 6.966598 7.000679 6.782333 31 C 10.017524 10.326156 10.263220 10.451498 10.406049 32 H 5.663717 6.312873 7.000938 6.629898 5.798580 33 H 5.513549 6.102979 5.986148 4.899015 3.914098 34 H 1.081342 2.108004 3.394890 3.853740 3.427200 35 H 3.307615 2.181855 1.088657 2.160202 3.324110 36 H 3.477844 4.397164 4.403680 3.725827 2.718625 37 H 5.620931 6.456258 7.292672 7.671443 7.171160 38 H 7.190066 7.817151 8.373461 8.753965 8.426244 39 H 9.207048 9.664462 9.977456 10.338873 10.161267 40 H 8.326552 8.617444 8.319772 8.282339 8.232004 41 H 5.995507 6.454949 6.287528 6.172049 5.937203 42 H 4.304651 5.236401 5.258221 4.251640 2.951454 43 H 4.680550 5.870346 6.284349 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365237 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447337 6.306966 5.211373 4.269111 2.794650 29 C 6.478526 5.512633 4.953627 3.762258 2.420057 30 C 5.120030 4.128586 3.772886 2.484439 1.398628 31 C 8.822947 7.722898 6.621440 5.702782 4.228332 32 H 6.331521 7.342505 9.050891 9.478834 10.911697 33 H 5.010691 6.458487 8.787000 8.609265 9.786039 34 H 2.952389 3.073172 4.322040 4.697059 6.031780 35 H 4.930171 5.374197 6.847937 6.425672 7.132389 36 H 1.084756 2.125567 4.475302 3.907856 4.939755 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228584 6.869501 5.064283 4.650165 3.402000 40 H 6.932062 6.144216 5.894671 4.629253 3.402384 41 H 4.457881 3.726132 4.039133 2.673899 2.143534 42 H 2.759947 4.148505 6.475225 6.207030 7.351423 43 H 3.058079 4.073731 6.035760 6.087743 7.361563 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433682 2.452539 3.717616 32 H 11.926156 13.247698 13.643733 12.776353 11.401930 33 H 11.074119 12.194466 12.175064 11.023362 9.775618 34 H 6.937149 8.214127 8.682718 7.986825 6.666677 35 H 8.197525 9.055935 8.980125 8.023939 7.046083 36 H 6.270655 7.329706 7.304779 6.205590 4.916437 37 H 2.911666 4.247242 5.289121 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631896 9.740241 9.747600 8.640795 7.374775 43 H 8.487643 9.693503 9.917327 8.980486 7.666609 31 32 33 34 35 31 C 0.000000 32 H 15.054407 0.000000 33 H 13.461857 4.166399 0.000000 34 H 10.073010 5.610093 6.085661 0.000000 35 H 10.098923 8.023008 6.978777 4.187789 0.000000 36 H 8.618849 6.900893 4.882269 3.961431 5.184875 37 H 6.628396 9.737023 9.759628 5.032264 7.665590 38 H 4.579111 11.772882 11.295703 6.812631 8.525436 39 H 2.673605 14.052532 13.176729 8.981626 9.940895 40 H 2.673769 13.255217 11.196404 8.610106 8.217794 41 H 4.593547 10.782949 8.885389 6.287715 6.416885 42 H 11.050134 5.198662 2.576492 4.789630 6.248937 43 H 11.272767 4.796775 3.545925 4.768901 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634016 2.243057 0.000000 39 H 8.333280 4.693602 2.450813 0.000000 40 H 6.514197 6.336645 4.950915 4.297953 0.000000 41 H 4.097731 4.789948 4.289929 4.949505 2.475368 42 H 2.495266 7.476719 8.882238 10.717161 8.887308 43 H 3.194468 6.906368 8.551386 10.578058 9.394707 41 42 43 41 H 0.000000 42 H 6.536306 0.000000 43 H 7.010298 1.774698 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): 0.3202113 0.0637647 0.0616383 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 2859.4093654141 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000003 0.000000 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 589. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2498 1758. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 589. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2844 2665. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 A.U. after 3 cycles NFock= 3 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 -0.000000968 0.000000066 -0.000000493 2 9 0.000000632 0.000001933 -0.000000452 3 9 0.000001349 -0.000000125 0.000000653 4 8 -0.000000465 -0.000000042 -0.000000192 5 1 -0.000000403 0.000000087 -0.000000224 6 7 0.000000854 -0.000000145 0.000000493 7 7 0.000000037 -0.000000137 0.000000057 8 7 0.000000432 -0.000000401 0.000000369 9 7 -0.000000328 -0.000000230 -0.000000025 10 7 -0.000000663 -0.000000569 -0.000000111 11 6 0.000000358 0.000000087 0.000000138 12 6 0.000000925 -0.000000438 0.000000567 13 6 0.000000263 -0.000000677 0.000000404 14 6 0.000000049 -0.000000147 0.000000080 15 6 0.000000534 0.000000243 0.000000105 16 6 0.000000350 0.000000884 -0.000000198 17 6 0.000000708 0.000001377 -0.000000205 18 6 0.000001338 0.000001296 0.000000139 19 6 0.000001467 0.000000735 0.000000410 20 6 0.000001123 0.000000358 0.000000394 21 6 0.000000117 -0.000000238 0.000000166 22 6 -0.000000335 -0.000000126 -0.000000097 23 6 -0.000001155 0.000000065 -0.000000554 24 6 -0.000000720 -0.000000133 -0.000000305 25 6 -0.000000720 -0.000000236 -0.000000256 26 6 -0.000001145 -0.000000136 -0.000000510 27 6 -0.000001161 -0.000000268 -0.000000484 28 6 -0.000000685 -0.000000407 -0.000000191 29 6 -0.000000220 -0.000000474 0.000000040 30 6 -0.000000255 -0.000000412 0.000000035 31 6 -0.000000676 -0.000000468 -0.000000010 32 1 0.000000191 0.000000326 -0.000000029 33 1 0.000001254 -0.000000657 0.000000851 34 1 -0.000000096 0.000000948 -0.000000423 35 1 0.000001535 0.000001574 0.000000111 36 1 0.000000379 -0.000000557 0.000000392 37 1 -0.000001567 0.000000167 -0.000000811 38 1 -0.000001536 0.000000021 -0.000000734 39 1 -0.000001513 -0.000000142 -0.000000654 40 1 0.000000132 -0.000000638 0.000000327 41 1 0.000000100 -0.000000491 0.000000256 42 1 0.000000608 -0.000000855 0.000000623 43 1 -0.000000125 -0.000001020 0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001933 RMS 0.000000650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000042 Search for a local minimum. Step number 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 25 26 28 39 61 DE= 1.91D-11 DEPred=-5.23D-12 R=-3.65D+00 Trust test=-3.65D+00 RLast= 2.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 -1 0 0 -1 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 1 0 1 ITU= 0 Eigenvalues --- 0.00026 0.00141 0.00222 0.00360 0.00946 Eigenvalues --- 0.01228 0.01514 0.01544 0.01624 0.01832 Eigenvalues --- 0.01858 0.01945 0.02005 0.02032 0.02103 Eigenvalues --- 0.02125 0.02159 0.02170 0.02190 0.02219 Eigenvalues --- 0.02232 0.02238 0.02275 0.02328 0.02409 Eigenvalues --- 0.02448 0.02550 0.02586 0.02631 0.02790 Eigenvalues --- 0.03193 0.03784 0.04235 0.05267 0.05594 Eigenvalues --- 0.05842 0.05863 0.06543 0.06665 0.07515 Eigenvalues --- 0.07678 0.08521 0.09178 0.10113 0.12472 Eigenvalues --- 0.13187 0.14077 0.15706 0.15877 0.15951 Eigenvalues --- 0.15999 0.16002 0.16011 0.16016 0.16141 Eigenvalues --- 0.16519 0.17762 0.20068 0.20309 0.21341 Eigenvalues --- 0.22004 0.22441 0.22885 0.22934 0.23970 Eigenvalues --- 0.24129 0.24242 0.24463 0.24600 0.24991 Eigenvalues --- 0.25180 0.25850 0.26115 0.26973 0.28258 Eigenvalues --- 0.29403 0.29959 0.30954 0.32093 0.32163 Eigenvalues --- 0.33161 0.34194 0.34512 0.34934 0.35034 Eigenvalues --- 0.35170 0.35326 0.35374 0.35433 0.35476 Eigenvalues --- 0.35488 0.35622 0.35734 0.35832 0.35931 Eigenvalues --- 0.36031 0.36252 0.36808 0.40406 0.42248 Eigenvalues --- 0.42759 0.43405 0.43614 0.46041 0.46474 Eigenvalues --- 0.46916 0.47968 0.48253 0.49192 0.49675 Eigenvalues --- 0.50781 0.51877 0.52421 0.53195 0.53843 Eigenvalues --- 0.54690 0.56406 0.57138 0.59129 0.60812 Eigenvalues --- 0.65015 0.67633 1.36815 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-5.59731914D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40254 0.59746 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000926 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.24083 -0.00000 0.00000 -0.00000 -0.00000 3.24083 R3 2.54101 -0.00000 0.00000 0.00000 0.00000 2.54101 R4 2.55794 0.00000 -0.00000 0.00000 0.00000 2.55794 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60610 0.00000 0.00000 0.00000 0.00000 2.60610 R7 2.55824 -0.00000 -0.00000 0.00000 0.00000 2.55824 R8 2.49689 -0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56053 0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 0.00000 -0.00000 -0.00000 -0.00000 2.49263 R11 2.53144 0.00000 -0.00000 -0.00000 -0.00000 2.53144 R12 2.74701 0.00000 0.00000 -0.00000 0.00000 2.74701 R13 2.45495 0.00000 -0.00000 -0.00000 -0.00000 2.45495 R14 2.60338 -0.00000 -0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R18 2.86524 0.00000 0.00000 -0.00000 0.00000 2.86524 R19 2.05061 -0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96306 0.00000 -0.00000 -0.00000 -0.00000 2.96306 R22 2.77293 0.00000 0.00000 0.00000 0.00000 2.77293 R23 2.79377 0.00000 0.00000 0.00000 0.00000 2.79377 R24 2.77556 0.00000 0.00000 0.00000 0.00000 2.77556 R25 2.98648 -0.00000 0.00000 -0.00000 0.00000 2.98648 R26 2.54024 0.00000 0.00000 -0.00000 -0.00000 2.54024 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73281 0.00000 0.00000 0.00000 0.00000 2.73281 R29 2.54925 -0.00000 -0.00000 -0.00000 -0.00000 2.54925 R30 2.05726 -0.00000 0.00000 -0.00000 -0.00000 2.05726 R31 2.51985 -0.00000 -0.00000 0.00000 -0.00000 2.51985 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 0.00000 0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 0.00000 0.00000 2.04781 R41 2.64280 0.00000 0.00000 -0.00000 0.00000 2.64280 R42 2.04793 0.00000 0.00000 -0.00000 0.00000 2.04793 R43 2.64082 0.00000 0.00000 -0.00000 0.00000 2.64082 R44 2.70927 0.00000 0.00000 -0.00000 0.00000 2.70927 R45 2.61590 -0.00000 -0.00000 0.00000 0.00000 2.61590 R46 2.04818 0.00000 0.00000 -0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 0.00000 0.00000 2.04566 A1 1.55364 -0.00000 -0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 0.00000 -0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 -0.00000 0.00000 0.00000 1.79616 A5 1.90786 -0.00000 0.00000 0.00000 0.00000 1.90786 A6 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28028 -0.00000 -0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 -0.00000 -0.00000 0.00000 0.00000 1.95486 A9 1.99789 0.00000 0.00000 -0.00000 0.00000 1.99789 A10 2.15941 -0.00000 -0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 -0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92604 -0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21201 0.00000 -0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 -0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93105 -0.00000 0.00000 0.00000 0.00000 1.93105 A16 1.88965 0.00000 -0.00000 -0.00000 -0.00000 1.88965 A17 1.90190 0.00000 0.00000 0.00000 0.00000 1.90190 A18 1.96151 0.00000 -0.00000 -0.00000 -0.00000 1.96151 A19 1.87389 -0.00000 0.00000 0.00000 0.00000 1.87389 A20 1.90506 -0.00000 -0.00000 -0.00000 -0.00000 1.90506 A21 1.97114 -0.00000 0.00000 -0.00000 0.00000 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2.12019 A59 2.08866 0.00000 0.00000 -0.00000 0.00000 2.08866 A60 2.07433 0.00000 0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 0.00000 0.00000 -0.00000 0.00000 2.10874 A62 2.10157 0.00000 0.00000 -0.00000 0.00000 2.10157 A63 2.07288 -0.00000 -0.00000 0.00000 -0.00000 2.07288 A64 2.09030 -0.00000 -0.00000 0.00000 0.00000 2.09030 A65 2.09876 0.00000 -0.00000 -0.00000 -0.00000 2.09876 A66 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A67 2.09399 -0.00000 -0.00000 -0.00000 -0.00000 2.09399 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09528 0.00000 -0.00000 -0.00000 -0.00000 2.09528 A70 2.09018 -0.00000 -0.00000 0.00000 0.00000 2.09018 A71 2.09368 0.00000 -0.00000 0.00000 0.00000 2.09368 A72 2.09932 0.00000 0.00000 -0.00000 -0.00000 2.09932 A73 2.10883 -0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07645 0.00000 0.00000 -0.00000 0.00000 2.07645 A75 2.09791 -0.00000 -0.00000 -0.00000 -0.00000 2.09791 A76 3.14156 0.00000 0.00000 -0.00000 0.00000 3.14156 A77 3.14184 -0.00000 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D37 2.85981 0.00000 -0.00000 -0.00000 -0.00000 2.85981 D38 1.55126 0.00000 -0.00000 -0.00000 -0.00000 1.55126 D39 -0.03816 -0.00000 0.00000 0.00000 0.00000 -0.03816 D40 -2.56369 -0.00000 0.00000 0.00000 0.00000 -2.56369 D41 2.45035 -0.00000 0.00000 0.00000 0.00000 2.45035 D42 -0.07518 -0.00000 0.00000 0.00000 0.00000 -0.07518 D43 0.10051 0.00000 -0.00000 -0.00000 -0.00000 0.10051 D44 2.67379 0.00000 -0.00000 -0.00000 -0.00000 2.67379 D45 -2.36170 0.00000 -0.00000 -0.00000 -0.00000 -2.36171 D46 0.21158 0.00000 -0.00000 0.00000 -0.00000 0.21158 D47 -2.85276 -0.00000 -0.00000 -0.00000 -0.00000 -2.85276 D48 0.30328 -0.00000 -0.00000 -0.00000 -0.00000 0.30328 D49 -0.25741 -0.00000 -0.00000 -0.00000 -0.00000 -0.25741 D50 2.89862 0.00000 -0.00000 -0.00000 -0.00000 2.89862 D51 2.32168 -0.00000 -0.00000 -0.00000 -0.00000 2.32168 D52 -0.80547 -0.00000 -0.00000 -0.00000 -0.00000 -0.80547 D53 0.03071 0.00000 0.00000 0.00000 0.00000 0.03071 D54 3.04230 0.00000 0.00000 0.00000 0.00000 3.04230 D55 -2.52081 0.00000 0.00000 0.00000 0.00000 -2.52081 D56 0.49078 0.00000 0.00000 0.00000 0.00000 0.49078 D57 1.19138 0.00000 0.00000 0.00000 0.00000 1.19138 D58 -2.08021 0.00000 0.00000 0.00000 0.00000 -2.08021 D59 -0.21488 0.00000 0.00000 0.00000 0.00000 -0.21488 D60 -2.56671 0.00000 0.00000 0.00000 0.00000 -2.56671 D61 2.31336 0.00000 0.00000 -0.00000 -0.00000 2.31336 D62 -0.03848 0.00000 0.00000 -0.00000 -0.00000 -0.03848 D63 3.13313 0.00000 0.00000 0.00000 0.00000 3.13313 D64 -0.20400 0.00000 0.00000 0.00000 0.00000 -0.20400 D65 -0.02304 0.00000 -0.00000 0.00000 -0.00000 -0.02304 D66 2.92301 -0.00000 -0.00000 -0.00000 -0.00000 2.92301 D67 -2.84901 -0.00000 0.00000 0.00000 0.00000 -2.84901 D68 0.46869 -0.00000 0.00000 0.00000 0.00000 0.46869 D69 0.48420 0.00000 0.00000 0.00000 0.00000 0.48420 D70 -2.48129 0.00000 0.00000 0.00000 0.00000 -2.48129 D71 -0.25702 -0.00000 -0.00000 -0.00000 -0.00000 -0.25702 D72 2.69608 -0.00000 -0.00000 -0.00000 -0.00000 2.69608 D73 2.76701 0.00000 -0.00000 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D92 -3.14133 0.00000 0.00000 -0.00000 0.00000 -3.14133 D93 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D94 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D95 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D96 -3.14151 0.00000 -0.00000 0.00000 -0.00000 -3.14151 D97 -0.00023 0.00000 -0.00000 0.00000 -0.00000 -0.00023 D98 3.14149 0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14121 0.00000 -0.00000 0.00000 0.00000 3.14121 D100 -0.00026 0.00000 -0.00000 0.00000 -0.00000 -0.00026 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14158 -0.00000 -0.00000 0.00000 -0.00000 3.14158 D104 0.00019 -0.00000 -0.00000 0.00000 -0.00000 0.00019 D105 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 -0.00000 0.00000 -0.00000 -0.00026 D110 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 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 0.000009 0.000004 NO Predicted change in Energy=-7.874228D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733012 5.276210 7.319074 2 9 0 -1.124214 7.878409 3.771809 3 9 0 3.834146 9.718472 3.960913 4 8 0 3.139143 5.677426 4.877608 5 1 0 3.376324 5.429708 3.957938 6 7 0 5.318609 7.406524 0.969541 7 7 0 4.495087 6.001976 2.519037 8 7 0 4.997053 7.113101 3.110125 9 7 0 2.016968 7.547543 8.471805 10 7 0 -0.448143 9.374183 15.437715 11 6 0 4.708251 6.228166 1.237133 12 6 0 5.478257 7.936428 2.169353 13 6 0 4.934062 7.260091 4.554956 14 6 0 3.530431 6.987304 5.059258 15 6 0 2.380812 8.044516 4.920497 16 6 0 1.044592 7.520269 4.566456 17 6 0 0.090859 8.347827 4.105459 18 6 0 0.283461 9.778359 4.193802 19 6 0 1.558930 10.217529 4.182585 20 6 0 2.589596 9.395874 4.384307 21 6 0 3.039590 7.615153 6.291356 22 6 0 2.290492 6.927909 7.363243 23 6 0 1.090024 5.482129 8.895555 24 6 0 1.333205 6.743669 9.357344 25 6 0 0.942606 7.293541 10.668629 26 6 0 0.246629 6.522437 11.606413 27 6 0 -0.113190 7.052124 12.832585 28 6 0 0.221097 8.374178 13.142839 29 6 0 0.916091 9.154769 12.215175 30 6 0 1.270782 8.614324 10.991110 31 6 0 -0.149286 8.927528 14.412510 32 1 0 4.413397 5.519015 0.476976 33 1 0 5.925088 8.892318 2.399083 34 1 0 0.837687 6.466684 4.694723 35 1 0 -0.579336 10.398587 4.430594 36 1 0 3.646644 8.420317 6.691223 37 1 0 0.580448 4.667281 9.387233 38 1 0 -0.020276 5.496192 11.383064 39 1 0 -0.652140 6.446674 13.551892 40 1 0 1.175004 10.179337 12.455914 41 1 0 1.809063 9.212597 10.267118 42 1 0 5.278733 8.256708 4.810832 43 1 0 5.595410 6.522613 5.016215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245786 0.000000 3 F 5.951950 5.292157 0.000000 4 O 2.845863 4.923752 4.201597 0.000000 5 H 3.744499 5.126950 4.313132 0.981535 0.000000 6 N 7.596796 7.041687 4.061655 4.797169 4.075633 7 N 5.585352 6.055327 4.040816 2.739849 1.910381 8 N 5.634127 6.204308 2.977273 2.938875 2.485832 9 N 2.562884 5.662725 5.325713 4.204149 5.167985 10 N 9.352174 11.780822 12.254531 11.749490 12.726772 11 C 6.837272 6.570049 4.512790 4.002308 3.132786 12 C 6.900960 6.794399 3.014709 4.231925 3.728378 13 C 4.671494 6.139898 2.757959 2.414678 2.476546 14 C 3.356386 4.910938 2.959372 1.379088 1.913834 15 C 3.719722 3.692192 2.415598 2.485965 2.958848 16 C 3.617545 2.337401 3.602832 2.807139 3.190253 17 C 4.739074 1.344647 3.988955 4.125444 4.396755 18 C 5.669027 2.401965 3.558818 5.043824 5.341553 19 C 5.855297 3.583222 2.339830 4.857228 5.126072 20 C 5.130130 4.058354 1.353601 3.791069 4.065858 21 C 2.869496 4.873878 3.238246 2.400704 3.214716 22 C 1.743802 5.045995 4.663256 2.909003 3.875531 23 C 1.714972 6.074354 7.058860 4.514524 5.441505 24 C 2.543192 6.206831 6.650236 4.946345 5.920677 25 C 3.989221 7.223568 7.696412 6.400979 7.377684 26 C 4.705708 8.068388 9.029872 7.372754 8.335959 27 C 6.079567 9.154374 10.069630 8.703398 9.673071 28 C 6.767535 9.480076 9.958364 9.170688 10.148289 29 C 6.299396 8.779656 8.773007 8.418656 9.386735 30 C 4.984026 7.641720 7.563971 7.034988 8.002537 31 C 8.197073 10.736650 11.212904 10.596759 11.574228 32 H 7.352396 6.862055 5.487147 4.584144 3.633262 33 H 7.406487 7.252933 2.737495 4.923424 4.573390 34 H 3.017624 2.587236 4.482340 2.439893 2.839516 35 H 6.318941 2.661237 4.490209 6.026298 6.368705 36 H 3.733844 5.619406 3.029020 3.327192 4.060500 37 H 2.444684 6.689559 8.096051 5.282427 6.154305 38 H 4.431527 8.051387 9.368701 7.234345 8.165403 39 H 6.775467 9.895592 11.082342 9.497830 10.454984 40 H 7.123143 9.273314 8.913388 9.030824 9.981001 41 H 4.918525 7.250738 6.642672 6.581289 7.521456 42 H 5.267522 6.497723 2.223949 3.351866 3.512623 43 H 4.666348 6.967071 3.798583 2.601308 2.690490 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197846 6.630633 6.149574 0.000000 10 N 15.698891 14.237259 13.664997 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830980 15.431862 12 C 1.321300 2.197955 1.339581 7.200879 14.602698 13 C 3.608950 2.433212 1.453655 4.892215 12.323634 14 C 4.483203 2.890356 2.442525 3.774906 11.368316 15 C 4.964649 3.795938 3.315072 3.604324 10.971913 16 C 5.587303 4.289878 4.231860 4.024675 11.128770 17 C 6.168420 5.236122 5.156160 4.838939 11.391399 18 C 6.432276 5.899466 5.522310 5.126685 11.274936 19 C 5.688637 5.399935 4.754823 5.073069 11.463748 20 C 4.802671 4.316095 3.553934 4.522375 11.463253 21 C 5.793028 4.353298 3.768813 2.409291 9.945569 22 C 7.090697 5.402215 5.044679 1.299104 8.870258 23 C 9.187270 7.247391 7.169111 2.303199 7.766203 24 C 9.310105 7.570340 7.251759 1.377652 6.860300 25 C 10.641169 8.983547 8.579166 2.458619 5.385856 26 C 11.817344 10.044933 9.752042 3.743088 4.826390 27 C 13.052274 11.344968 10.983831 4.878465 3.505831 28 C 13.232919 11.694422 11.182818 5.072183 2.591206 29 C 12.202574 10.805758 10.184528 4.219944 3.506286 30 C 10.875455 9.433797 8.845829 2.835792 4.827462 31 C 14.591941 13.098999 12.550732 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589242 16.196315 33 H 2.149183 3.226976 2.128954 7.345732 14.520888 34 H 5.902452 4.280904 4.497681 4.101866 11.203517 35 H 7.464388 6.980975 6.605617 5.585753 11.055466 36 H 6.046560 4.896465 4.044340 2.566719 9.704549 37 H 10.040476 8.017352 8.055466 3.346268 7.734421 38 H 11.857256 9.960688 9.809665 4.102906 5.626907 39 H 13.960183 12.182594 11.890669 5.843230 3.488303 40 H 12.521769 11.278955 10.552424 4.848543 3.489129 41 H 10.100680 8.806564 8.111332 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954265 12.123386 43 H 4.151323 2.778070 2.083239 5.079058 12.379970 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070896 3.611982 1.516217 0.000000 15 C 4.720516 4.144230 2.695928 1.567984 0.000000 16 C 5.116280 5.057340 3.898180 2.589653 1.478400 17 C 5.834430 5.739496 4.984158 3.819870 2.449525 18 C 6.397228 5.871712 5.300961 4.368273 2.816590 19 C 5.874430 4.961618 4.502956 3.884549 2.437619 20 C 4.942447 3.921781 3.176037 2.672440 1.468761 21 C 5.500304 4.800128 2.594259 1.467374 1.580378 22 C 6.623023 6.177010 3.871083 2.617121 2.687373 23 C 8.502916 8.397736 6.064535 4.789396 4.902351 24 C 8.808775 8.382801 6.024599 4.833291 4.740812 25 C 10.211182 9.655212 7.301359 6.185116 5.972723 26 C 11.292238 10.882436 8.499365 7.339257 7.181429 27 C 12.584900 12.072729 9.697275 8.585150 8.355000 28 C 12.902936 12.175662 9.859258 8.844173 8.507640 29 C 11.977600 11.100282 8.855103 7.920848 7.522659 30 C 10.613671 9.797234 7.528456 6.552868 6.197514 31 C 14.299398 13.510974 11.215710 10.236607 9.863033 32 H 1.080589 3.137188 4.464567 4.892117 5.500404 33 H 3.150956 1.079889 2.879945 4.054626 4.431500 34 H 5.195487 5.483843 4.174844 2.766731 2.218505 35 H 7.453133 6.918806 6.345327 5.377941 3.813677 36 H 5.973243 4.902679 2.750855 2.174935 2.208852 37 H 9.268185 9.315238 7.001966 5.728550 5.882071 38 H 11.217606 11.003686 8.618577 7.404152 7.350099 39 H 13.432604 13.013967 10.621307 9.482142 9.287242 40 H 12.407927 11.373740 9.223755 8.393309 7.924263 41 H 9.942472 8.981391 6.797550 5.919192 5.502514 42 H 4.148706 2.668296 1.085134 2.174779 2.907748 43 H 3.892970 3.180758 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344238 0.000000 18 C 2.411879 1.446141 0.000000 19 C 2.772565 2.378438 1.349006 0.000000 20 C 2.436824 2.723940 2.345388 1.333446 0.000000 21 C 2.638996 3.742990 4.083557 3.662189 2.647697 22 C 3.118521 4.179439 4.711538 4.633936 3.879997 23 C 4.785099 5.670589 6.419861 6.697460 6.157717 24 C 4.861997 5.630191 6.080582 6.236729 5.774410 25 C 6.107235 6.701656 6.966504 7.141311 6.828256 26 C 7.154957 7.721439 8.096245 8.395776 8.118187 27 C 8.359935 8.825147 9.067429 9.361531 9.174509 28 C 8.658039 9.038357 9.058746 9.245209 9.130473 29 C 7.822468 8.191439 8.070410 8.128050 8.011320 30 C 6.521066 6.991097 6.966576 7.000665 6.782326 31 C 10.017510 10.326134 10.263196 10.451482 10.406041 32 H 5.663719 6.312876 7.000941 6.629899 5.798579 33 H 5.513553 6.102984 5.986153 4.899020 3.914101 34 H 1.081342 2.108004 3.394889 3.853740 3.427200 35 H 3.307615 2.181855 1.088657 2.160202 3.324110 36 H 3.477844 4.397163 4.403679 3.725827 2.718626 37 H 5.620930 6.456257 7.292671 7.671443 7.171161 38 H 7.190061 7.817142 8.373452 8.753960 8.426243 39 H 9.207039 9.664447 9.977441 10.338863 10.161262 40 H 8.326536 8.617419 8.319743 8.282320 8.231994 41 H 5.995493 6.454928 6.287504 6.172033 5.937195 42 H 4.304651 5.236401 5.258221 4.251640 2.951454 43 H 4.680550 5.870346 6.284349 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447337 6.306966 5.211372 4.269111 2.794650 29 C 6.478526 5.512633 4.953627 3.762258 2.420057 30 C 5.120030 4.128586 3.772886 2.484439 1.398628 31 C 8.822947 7.722898 6.621440 5.702782 4.228332 32 H 6.331521 7.342505 9.050891 9.478834 10.911696 33 H 5.010693 6.458489 8.787001 8.609267 9.786041 34 H 2.952388 3.073170 4.322038 4.697052 6.031770 35 H 4.930169 5.374192 6.847934 6.425660 7.132369 36 H 1.084756 2.125568 4.475303 3.907857 4.939757 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228584 6.869501 5.064283 4.650165 3.402000 40 H 6.932063 6.144216 5.894671 4.629253 3.402384 41 H 4.457881 3.726132 4.039133 2.673899 2.143534 42 H 2.759947 4.148505 6.475225 6.207032 7.351426 43 H 3.058079 4.073732 6.035759 6.087747 7.361569 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433683 2.452539 3.717616 32 H 11.926155 13.247697 13.643732 12.776352 11.401929 33 H 11.074121 12.194469 12.175068 11.023366 9.775621 34 H 6.937140 8.214116 8.682706 7.986811 6.666665 35 H 8.197508 9.055912 8.980096 8.023907 7.046056 36 H 6.270657 7.329708 7.304782 6.205593 4.916440 37 H 2.911666 4.247242 5.289121 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631899 9.740245 9.747605 8.640802 7.374781 43 H 8.487648 9.693510 9.917336 8.980495 7.666618 31 32 33 34 35 31 C 0.000000 32 H 15.054406 0.000000 33 H 13.461861 4.166399 0.000000 34 H 10.072997 5.610095 6.085664 0.000000 35 H 10.098891 8.023011 6.978783 4.187789 0.000000 36 H 8.618853 6.900893 4.882270 3.961431 5.184872 37 H 6.628396 9.737023 9.759629 5.032264 7.665588 38 H 4.579111 11.772881 11.295705 6.812626 8.525424 39 H 2.673605 14.052531 13.176732 8.981616 9.940875 40 H 2.673769 13.255216 11.196409 8.610091 8.217757 41 H 4.593547 10.782948 8.885393 6.287702 6.416855 42 H 11.050140 5.198661 2.576492 4.789630 6.248936 43 H 11.272777 4.796775 3.545923 4.768901 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634017 2.243057 0.000000 39 H 8.333282 4.693602 2.450813 0.000000 40 H 6.514201 6.336645 4.950915 4.297953 0.000000 41 H 4.097735 4.789948 4.289929 4.949505 2.475368 42 H 2.495266 7.476718 8.882240 10.717164 8.887315 43 H 3.194467 6.906367 8.551388 10.578064 9.394719 41 42 43 41 H 0.000000 42 H 6.536312 0.000000 43 H 7.010308 1.774698 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): 0.3202117 0.0637647 0.0616383 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 2859.4096094887 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000007 -0.000003 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2460. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1211 319. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 3.27D-15 for 2333 1819. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 A.U. after 2 cycles NFock= 2 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 -0.000001064 0.000000057 -0.000000539 2 9 0.000000727 0.000001942 -0.000000479 3 9 0.000001325 -0.000000124 0.000000715 4 8 -0.000000469 -0.000000043 -0.000000178 5 1 -0.000000387 0.000000090 -0.000000221 6 7 0.000000847 -0.000000191 0.000000583 7 7 0.000000075 -0.000000209 0.000000052 8 7 0.000000416 -0.000000376 0.000000438 9 7 -0.000000251 -0.000000277 0.000000077 10 7 -0.000000586 -0.000000615 -0.000000122 11 6 0.000000440 0.000000134 0.000000072 12 6 0.000000864 -0.000000397 0.000000429 13 6 0.000000247 -0.000000668 0.000000400 14 6 0.000000104 -0.000000215 0.000000097 15 6 0.000000573 0.000000338 0.000000159 16 6 0.000000306 0.000000861 -0.000000177 17 6 0.000000554 0.000001395 -0.000000236 18 6 0.000001429 0.000001315 0.000000073 19 6 0.000001530 0.000000582 0.000000441 20 6 0.000001056 0.000000474 0.000000361 21 6 0.000000125 -0.000000199 0.000000122 22 6 -0.000000367 -0.000000125 -0.000000070 23 6 -0.000001196 0.000000102 -0.000000554 24 6 -0.000000695 -0.000000117 -0.000000345 25 6 -0.000000740 -0.000000239 -0.000000260 26 6 -0.000001178 -0.000000099 -0.000000565 27 6 -0.000001203 -0.000000381 -0.000000525 28 6 -0.000000634 -0.000000444 -0.000000251 29 6 -0.000000106 -0.000000438 -0.000000023 30 6 -0.000000240 -0.000000448 0.000000029 31 6 -0.000000780 -0.000000360 0.000000170 32 1 0.000000210 0.000000312 -0.000000010 33 1 0.000001234 -0.000000653 0.000000864 34 1 -0.000000100 0.000000890 -0.000000417 35 1 0.000001499 0.000001581 0.000000074 36 1 0.000000368 -0.000000545 0.000000401 37 1 -0.000001571 0.000000179 -0.000000824 38 1 -0.000001577 0.000000049 -0.000000743 39 1 -0.000001538 -0.000000129 -0.000000642 40 1 0.000000171 -0.000000642 0.000000366 41 1 0.000000108 -0.000000503 0.000000275 42 1 0.000000608 -0.000000838 0.000000627 43 1 -0.000000135 -0.000001024 0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001942 RMS 0.000000656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000266 RMS 0.000000060 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 25 26 28 39 62 DE= -1.68D-11 DEPred=-7.87D-12 R= 2.14D+00 Trust test= 2.14D+00 RLast= 2.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 -1 0 0 -1 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 1 0 ITU= 1 0 Eigenvalues --- 0.00041 0.00115 0.00311 0.00553 0.00903 Eigenvalues --- 0.01194 0.01462 0.01537 0.01631 0.01833 Eigenvalues --- 0.01862 0.01945 0.02005 0.02039 0.02107 Eigenvalues --- 0.02129 0.02168 0.02171 0.02189 0.02217 Eigenvalues --- 0.02232 0.02238 0.02282 0.02331 0.02375 Eigenvalues --- 0.02478 0.02555 0.02597 0.02640 0.02796 Eigenvalues --- 0.03232 0.03834 0.04278 0.05223 0.05626 Eigenvalues --- 0.05847 0.05901 0.06569 0.06695 0.07461 Eigenvalues --- 0.07531 0.08216 0.09202 0.10091 0.12558 Eigenvalues --- 0.12977 0.14080 0.15659 0.15880 0.15941 Eigenvalues --- 0.15968 0.16000 0.16003 0.16015 0.16079 Eigenvalues --- 0.16509 0.17775 0.19617 0.20303 0.21279 Eigenvalues --- 0.22001 0.22321 0.22894 0.22907 0.23991 Eigenvalues --- 0.24027 0.24271 0.24333 0.24645 0.24987 Eigenvalues --- 0.25111 0.25832 0.26119 0.26513 0.27532 Eigenvalues --- 0.29299 0.29751 0.30443 0.31745 0.32252 Eigenvalues --- 0.33145 0.33976 0.34392 0.34932 0.34987 Eigenvalues --- 0.35170 0.35305 0.35352 0.35436 0.35462 Eigenvalues --- 0.35478 0.35613 0.35635 0.35820 0.35878 Eigenvalues --- 0.36009 0.36187 0.36710 0.40467 0.42229 Eigenvalues --- 0.42756 0.43408 0.43674 0.46041 0.46221 Eigenvalues --- 0.46883 0.47773 0.48207 0.48989 0.49194 Eigenvalues --- 0.50717 0.50990 0.51888 0.53178 0.53613 Eigenvalues --- 0.54234 0.55988 0.56975 0.58853 0.60744 Eigenvalues --- 0.64961 0.67246 1.31327 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-7.28122871D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.84405 0.15595 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002544 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 -0.00000 -0.00000 -0.00000 3.29531 R2 3.24083 0.00000 0.00000 0.00000 0.00000 3.24083 R3 2.54101 -0.00000 -0.00000 -0.00000 -0.00000 2.54101 R4 2.55794 -0.00000 -0.00000 0.00000 0.00000 2.55794 R5 1.85483 0.00000 -0.00000 0.00000 -0.00000 1.85483 R6 2.60610 0.00000 -0.00000 -0.00000 -0.00000 2.60610 R7 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R8 2.49689 -0.00000 -0.00000 -0.00000 -0.00000 2.49689 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53144 0.00000 0.00000 0.00000 0.00000 2.53144 R12 2.74701 0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60338 -0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 0.00000 -0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 0.00000 -0.00000 -0.00000 -0.00000 2.05061 R20 2.06492 -0.00000 -0.00000 0.00000 0.00000 2.06492 R21 2.96306 -0.00000 0.00000 0.00000 0.00000 2.96306 R22 2.77293 -0.00000 -0.00000 -0.00000 -0.00000 2.77293 R23 2.79377 0.00000 -0.00000 -0.00000 -0.00000 2.79377 R24 2.77556 0.00000 -0.00000 -0.00000 -0.00000 2.77556 R25 2.98648 0.00000 -0.00000 -0.00000 -0.00000 2.98648 R26 2.54024 0.00000 0.00000 0.00000 0.00000 2.54024 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73281 -0.00000 -0.00000 -0.00000 -0.00000 2.73281 R29 2.54925 -0.00000 0.00000 0.00000 0.00000 2.54925 R30 2.05726 0.00000 0.00000 0.00000 0.00000 2.05726 R31 2.51985 -0.00000 0.00000 0.00000 0.00000 2.51985 R32 2.79168 0.00000 -0.00000 0.00000 0.00000 2.79168 R33 2.04989 0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 -0.00000 0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 0.00000 0.00000 2.04781 R41 2.64280 0.00000 -0.00000 0.00000 0.00000 2.64280 R42 2.04793 0.00000 -0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 0.00000 -0.00000 0.00000 0.00000 2.64082 R44 2.70927 0.00000 -0.00000 0.00000 0.00000 2.70927 R45 2.61590 -0.00000 -0.00000 0.00000 0.00000 2.61590 R46 2.04818 0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 0.00000 0.00000 2.04566 A1 1.55364 -0.00000 0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 -0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79678 0.00000 0.00000 0.00000 0.00000 1.79678 A4 1.79616 -0.00000 -0.00000 -0.00000 -0.00000 1.79616 A5 1.90786 -0.00000 -0.00000 -0.00000 -0.00000 1.90786 A6 2.09492 0.00000 -0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 -0.00000 -0.00000 -0.00000 -0.00000 1.95486 A9 1.99789 0.00000 -0.00000 0.00000 0.00000 1.99789 A10 2.15941 0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12589 -0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 0.00000 -0.00000 0.00000 0.00000 1.92604 A13 2.21201 0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93105 0.00000 -0.00000 -0.00000 -0.00000 1.93105 A16 1.88965 -0.00000 0.00000 0.00000 0.00000 1.88965 A17 1.90190 -0.00000 -0.00000 -0.00000 -0.00000 1.90190 A18 1.96151 -0.00000 0.00000 0.00000 0.00000 1.96152 A19 1.87389 0.00000 -0.00000 -0.00000 -0.00000 1.87388 A20 1.90506 0.00000 0.00000 0.00000 0.00000 1.90506 A21 1.97114 0.00000 -0.00000 -0.00000 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2.12815 0.00000 -0.00000 -0.00000 -0.00000 2.12815 A41 2.05348 -0.00000 -0.00000 -0.00000 -0.00000 2.05348 A42 2.11354 0.00000 -0.00000 -0.00000 -0.00000 2.11354 A43 2.10864 -0.00000 0.00000 0.00000 0.00000 2.10865 A44 2.18929 0.00000 -0.00000 -0.00000 -0.00000 2.18929 A45 2.02630 -0.00000 -0.00000 0.00000 0.00000 2.02630 A46 2.14647 0.00000 0.00000 0.00000 0.00000 2.14647 A47 1.92983 0.00000 -0.00000 -0.00000 -0.00000 1.92983 A48 1.94079 -0.00000 -0.00000 -0.00000 -0.00000 1.94078 A49 1.98896 -0.00000 -0.00000 0.00000 0.00000 1.98896 A50 2.19489 0.00000 0.00000 0.00000 0.00000 2.19489 A51 2.09905 -0.00000 -0.00000 -0.00000 -0.00000 2.09905 A52 1.93382 0.00000 -0.00000 0.00000 0.00000 1.93382 A53 2.10020 -0.00000 0.00000 -0.00000 -0.00000 2.10020 A54 2.24914 -0.00000 0.00000 -0.00000 -0.00000 2.24914 A55 1.99344 0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 -0.00000 -0.00000 -0.00000 -0.00000 2.07771 A57 2.21203 -0.00000 -0.00000 0.00000 0.00000 2.21203 A58 2.12019 -0.00000 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3.14155 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00921 0.00000 0.00000 -0.00000 -0.00000 0.00921 D2 3.12518 -0.00000 0.00000 -0.00000 -0.00000 3.12518 D3 -0.00784 -0.00000 -0.00000 -0.00000 -0.00000 -0.00784 D4 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D5 -0.81324 -0.00000 0.00000 0.00001 0.00001 -0.81323 D6 1.73356 -0.00000 0.00000 0.00001 0.00001 1.73357 D7 2.95455 0.00000 0.00000 0.00001 0.00001 2.95456 D8 -0.00820 0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D9 3.13399 0.00000 -0.00000 -0.00000 -0.00000 3.13399 D10 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D11 -3.13187 -0.00000 -0.00000 -0.00000 -0.00000 -3.13187 D12 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D13 3.12650 0.00000 -0.00000 -0.00001 -0.00001 3.12649 D14 0.00525 -0.00000 -0.00000 -0.00000 -0.00000 0.00525 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00506 -0.00000 -0.00000 -0.00000 -0.00000 -0.00506 D17 3.13459 -0.00000 0.00000 0.00000 0.00000 3.13459 D18 -3.12954 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-0.00000 -0.00000 -0.00000 0.00025 D91 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D92 -3.14133 0.00000 -0.00000 0.00000 0.00000 -3.14133 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 D100 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D104 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D105 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 0.00000 0.00000 3.14148 D112 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.889911D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732973 5.276223 7.319063 2 9 0 -1.124204 7.878396 3.771744 3 9 0 3.834147 9.718480 3.960933 4 8 0 3.139139 5.677431 4.877612 5 1 0 3.376333 5.429708 3.957947 6 7 0 5.318611 7.406526 0.969557 7 7 0 4.495110 6.001968 2.519055 8 7 0 4.997060 7.113101 3.110141 9 7 0 2.016956 7.547547 8.471806 10 7 0 -0.448093 9.374164 15.437745 11 6 0 4.708271 6.228159 1.237150 12 6 0 5.478250 7.936434 2.169367 13 6 0 4.934058 7.260097 4.554971 14 6 0 3.530423 6.987310 5.059263 15 6 0 2.380801 8.044520 4.920490 16 6 0 1.044588 7.520267 4.566432 17 6 0 0.090861 8.347819 4.105411 18 6 0 0.283458 9.778352 4.193747 19 6 0 1.558925 10.217528 4.182553 20 6 0 2.589589 9.395877 4.384299 21 6 0 3.039569 7.615161 6.291354 22 6 0 2.290469 6.927917 7.363240 23 6 0 1.089994 5.482139 8.895548 24 6 0 1.333190 6.743674 9.357344 25 6 0 0.942603 7.293542 10.668634 26 6 0 0.246630 6.522437 11.606420 27 6 0 -0.113175 7.052120 12.832599 28 6 0 0.221122 8.374169 13.142857 29 6 0 0.916112 9.154761 12.215191 30 6 0 1.270790 8.614321 10.991120 31 6 0 -0.149246 8.927515 14.412535 32 1 0 4.413428 5.519001 0.476996 33 1 0 5.925066 8.892332 2.399095 34 1 0 0.837684 6.466683 4.694702 35 1 0 -0.579347 10.398578 4.430516 36 1 0 3.646617 8.420328 6.691224 37 1 0 0.580412 4.667293 9.387223 38 1 0 -0.020283 5.496194 11.383068 39 1 0 -0.652122 6.446669 13.551907 40 1 0 1.175033 10.179327 12.455933 41 1 0 1.809068 9.212595 10.267125 42 1 0 5.278727 8.256714 4.810848 43 1 0 5.595402 6.522619 5.016236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245782 0.000000 3 F 5.951942 5.292160 0.000000 4 O 2.845865 4.923746 4.201597 0.000000 5 H 3.744501 5.126946 4.313140 0.981535 0.000000 6 N 7.596790 7.041646 4.061662 4.797162 4.075627 7 N 5.585354 6.055321 4.040835 2.739850 1.910381 8 N 5.634129 6.204294 2.977283 2.938874 2.485829 9 N 2.562884 5.662766 5.325703 4.204148 5.167985 10 N 9.352175 11.780917 12.254524 11.749488 12.726772 11 C 6.837268 6.570024 4.512807 4.002305 3.132782 12 C 6.900956 6.794364 3.014709 4.231918 3.728372 13 C 4.671499 6.139892 2.757959 2.414677 2.476544 14 C 3.356388 4.910936 2.959370 1.379088 1.913835 15 C 3.719718 3.692191 2.415597 2.485966 2.958854 16 C 3.617538 2.337401 3.602834 2.807137 3.190254 17 C 4.739070 1.344647 3.988957 4.125441 4.396753 18 C 5.669026 2.401964 3.558818 5.043822 5.341552 19 C 5.855295 3.583223 2.339829 4.857228 5.126075 20 C 5.130125 4.058353 1.353602 3.791069 4.065863 21 C 2.869496 4.873883 3.238236 2.400704 3.214717 22 C 1.743802 5.046012 4.663247 2.909003 3.875532 23 C 1.714972 6.074378 7.058852 4.514525 5.441506 24 C 2.543193 6.206875 6.650227 4.946344 5.920678 25 C 3.989221 7.223630 7.696403 6.400978 7.377685 26 C 4.705709 8.068454 9.029865 7.372754 8.335960 27 C 6.079568 9.154452 10.069622 8.703397 9.673072 28 C 6.767536 9.480160 9.958356 9.170686 10.148289 29 C 6.299396 8.779737 8.772998 8.418654 9.386734 30 C 4.984025 7.641790 7.563961 7.034986 8.002536 31 C 8.197074 10.736741 11.212896 10.596757 11.574228 32 H 7.352392 6.862032 5.487168 4.584140 3.633258 33 H 7.406481 7.252892 2.737480 4.923416 4.573383 34 H 3.017616 2.587235 4.482343 2.439891 2.839518 35 H 6.318944 2.661235 4.490209 6.026298 6.368705 36 H 3.733847 5.619412 3.029003 3.327192 4.060500 37 H 2.444684 6.689581 8.096043 5.282428 6.154306 38 H 4.431527 8.051446 9.368694 7.234345 8.165405 39 H 6.775468 9.895670 11.082335 9.497830 10.454985 40 H 7.123143 9.273398 8.913377 9.030821 9.981000 41 H 4.918525 7.250803 6.642660 6.581286 7.521455 42 H 5.267527 6.497722 2.223944 3.351865 3.512621 43 H 4.666355 6.967065 3.798581 2.601306 2.690483 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197839 6.630634 6.149571 0.000000 10 N 15.698883 14.237258 13.664989 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830977 15.431861 12 C 1.321300 2.197955 1.339581 7.200870 14.602687 13 C 3.608950 2.433211 1.453654 4.892209 12.323620 14 C 4.483196 2.890359 2.442524 3.774904 11.368314 15 C 4.964638 3.795947 3.315074 3.604332 10.971930 16 C 5.587281 4.289882 4.231855 4.024698 11.128813 17 C 6.168385 5.236120 5.156150 4.838975 11.391472 18 C 6.432241 5.899465 5.522301 5.126724 11.275018 19 C 5.688613 5.399941 4.754819 5.073094 11.463801 20 C 4.802660 4.316106 3.553936 4.522383 11.463274 21 C 5.793021 4.353302 3.768813 2.409290 9.945569 22 C 7.090690 5.402217 5.044678 1.299104 8.870258 23 C 9.187263 7.247393 7.169110 2.303199 7.766203 24 C 9.310098 7.570341 7.251756 1.377652 6.860300 25 C 10.641161 8.983547 8.579161 2.458619 5.385856 26 C 11.817338 10.044933 9.752037 3.743088 4.826390 27 C 13.052267 11.344968 10.983825 4.878465 3.505831 28 C 13.232912 11.694421 11.182811 5.072183 2.591206 29 C 12.202566 10.805757 10.184520 4.219944 3.506287 30 C 10.875447 9.433796 8.845823 2.835791 4.827463 31 C 14.591933 13.098997 12.550724 6.472171 1.157524 32 H 2.150516 2.099985 3.132928 8.589242 16.196317 33 H 2.149183 3.226975 2.128954 7.345719 14.520871 34 H 5.902433 4.280908 4.497678 4.101885 11.203555 35 H 7.464350 6.980974 6.605609 5.585803 11.055575 36 H 6.046555 4.896468 4.044341 2.566713 9.704539 37 H 10.040469 8.017353 8.055465 3.346268 7.734421 38 H 11.857250 9.960688 9.809661 4.102906 5.626906 39 H 13.960176 12.182594 11.890664 5.843230 3.488301 40 H 12.521761 11.278953 10.552415 4.848543 3.489130 41 H 10.100671 8.806563 8.111325 2.457392 5.644128 42 H 3.934454 3.309116 2.068717 4.954260 12.123370 43 H 4.151328 2.778063 2.083239 5.079047 12.379943 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481926 2.538638 0.000000 14 C 4.070894 3.611975 1.516217 0.000000 15 C 4.720516 4.144219 2.695931 1.567986 0.000000 16 C 5.116271 5.057319 3.898178 2.589652 1.478399 17 C 5.834411 5.739465 4.984155 3.819869 2.449524 18 C 6.397211 5.871681 5.300960 4.368274 2.816590 19 C 5.874423 4.961594 4.502957 3.884551 2.437621 20 C 4.942448 3.921767 3.176039 2.672441 1.468761 21 C 5.500302 4.800121 2.594260 1.467373 1.580377 22 C 6.623020 6.177003 3.871082 2.617121 2.687375 23 C 8.502913 8.397730 6.064534 4.789396 4.902353 24 C 8.808773 8.382793 6.024594 4.833290 4.740819 25 C 10.211179 9.655203 7.301350 6.185114 5.972733 26 C 11.292236 10.882427 8.499356 7.339256 7.181440 27 C 12.584899 12.072719 9.697264 8.585148 8.355013 28 C 12.902934 12.175651 9.859245 8.844170 8.507655 29 C 11.977598 11.100270 8.855090 7.920845 7.522673 30 C 10.613669 9.797223 7.528444 6.552865 6.197527 31 C 14.299397 13.510962 11.215696 10.236604 9.863049 32 H 1.080589 3.137188 4.464566 4.892116 5.500405 33 H 3.150956 1.079889 2.879946 4.054617 4.431481 34 H 5.195479 5.483826 4.174843 2.766731 2.218505 35 H 7.453113 6.918774 6.345329 5.377945 3.813679 36 H 5.973243 4.902675 2.750858 2.174935 2.208850 37 H 9.268182 9.315232 7.001966 5.728550 5.882072 38 H 11.217604 11.003678 8.618571 7.404151 7.350108 39 H 13.432602 13.013957 10.621296 9.482141 9.287256 40 H 12.407924 11.373728 9.223740 8.393305 7.924278 41 H 9.942469 8.981379 6.797538 5.919189 5.502525 42 H 4.148707 2.668297 1.085134 2.174779 2.907752 43 H 3.892968 3.180765 1.092710 2.117056 3.557950 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446140 0.000000 19 C 2.772566 2.378440 1.349006 0.000000 20 C 2.436824 2.723939 2.345387 1.333447 0.000000 21 C 2.638998 3.742995 4.083565 3.662194 2.647696 22 C 3.118530 4.179454 4.711556 4.633947 3.879998 23 C 4.785109 5.670607 6.419881 6.697471 6.157718 24 C 4.862019 5.630227 6.080620 6.236752 5.774417 25 C 6.107265 6.701706 6.966558 7.141345 6.828268 26 C 7.154987 7.721491 8.096300 8.395810 8.118199 27 C 8.359970 8.825206 9.067493 9.361572 9.174525 28 C 8.658078 9.038422 9.058818 9.245255 9.130491 29 C 7.822506 8.191503 8.070482 8.128097 8.011338 30 C 6.521099 6.991154 6.966640 7.000706 6.782341 31 C 10.017551 10.326204 10.263273 10.451531 10.406060 32 H 5.663712 6.312859 7.000926 6.629894 5.798584 33 H 5.513526 6.102946 5.986113 4.898985 3.914077 34 H 1.081342 2.108004 3.394889 3.853742 3.427200 35 H 3.307615 2.181854 1.088657 2.160202 3.324109 36 H 3.477845 4.397168 4.403688 3.725831 2.718623 37 H 5.620938 6.456273 7.292688 7.671453 7.171161 38 H 7.190087 7.817187 8.373499 8.753989 8.426253 39 H 9.207074 9.664506 9.977504 10.338903 10.161278 40 H 8.326575 8.617486 8.319820 8.282370 8.232013 41 H 5.995524 6.454982 6.287567 6.172073 5.937209 42 H 4.304652 5.236401 5.258223 4.251644 2.951458 43 H 4.680548 5.870343 6.284349 5.535389 4.205933 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219635 1.365236 0.000000 25 C 4.864287 3.588322 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023626 2.507569 1.399437 27 C 7.283178 5.975518 4.405999 3.776838 2.419854 28 C 7.447337 6.306966 5.211373 4.269112 2.794650 29 C 6.478524 5.512633 4.953627 3.762258 2.420058 30 C 5.120029 4.128585 3.772886 2.484439 1.398628 31 C 8.822946 7.722899 6.621441 5.702783 4.228332 32 H 6.331520 7.342503 9.050889 9.478833 10.911696 33 H 5.010682 6.458479 8.786992 8.609256 9.786028 34 H 2.952389 3.073177 4.322047 4.697071 6.031796 35 H 4.930181 5.374216 6.847962 6.425710 7.132440 36 H 1.084757 2.125567 4.475301 3.907852 4.939750 37 H 4.931712 3.482991 1.079533 2.208829 2.944551 38 H 6.307001 4.852672 2.724091 2.737089 2.160561 39 H 8.228584 6.869502 5.064284 4.650165 3.402000 40 H 6.932061 6.144216 5.894671 4.629253 3.402384 41 H 4.457879 3.726131 4.039133 2.673898 2.143534 42 H 2.759949 4.148505 6.475224 6.207027 7.351417 43 H 3.058081 4.073730 6.035757 6.087737 7.361553 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783512 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433683 2.452539 3.717617 32 H 11.926155 13.247698 13.643733 12.776353 11.401929 33 H 11.074108 12.194455 12.175051 11.023349 9.775605 34 H 6.937168 8.214148 8.682740 7.986843 6.666693 35 H 8.197580 9.055998 8.980193 8.024004 7.046141 36 H 6.270651 7.329701 7.304773 6.205583 4.916431 37 H 2.911667 4.247243 5.289122 5.314835 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397529 39 H 2.144392 1.083716 2.155258 3.402930 3.867032 40 H 3.867357 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631890 9.740233 9.747591 8.640787 7.374768 43 H 8.487631 9.693490 9.917312 8.980472 7.666598 31 32 33 34 35 31 C 0.000000 32 H 15.054408 0.000000 33 H 13.461843 4.166399 0.000000 34 H 10.073033 5.610089 6.085642 0.000000 35 H 10.098995 8.022992 6.978742 4.187788 0.000000 36 H 8.618843 6.900893 4.882262 3.961431 5.184887 37 H 6.628397 9.737020 9.759621 5.032270 7.665613 38 H 4.579111 11.772881 11.295694 6.812650 8.525486 39 H 2.673605 14.052533 13.176718 8.981648 9.940959 40 H 2.673769 13.255217 11.196390 8.610124 8.217861 41 H 4.593548 10.782948 8.885376 6.287728 6.416938 42 H 11.050125 5.198662 2.576493 4.789631 6.248942 43 H 11.272752 4.796772 3.545934 4.768899 7.313936 36 37 38 39 40 36 H 0.000000 37 H 5.545746 0.000000 38 H 6.634012 2.243058 0.000000 39 H 8.333275 4.693604 2.450813 0.000000 40 H 6.514190 6.336645 4.950914 4.297953 0.000000 41 H 4.097725 4.789947 4.289929 4.949505 2.475369 42 H 2.495269 7.476718 8.882233 10.717153 8.887299 43 H 3.194471 6.906365 8.551375 10.578044 9.394694 41 42 43 41 H 0.000000 42 H 6.536299 0.000000 43 H 7.010288 1.774698 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): 0.3202105 0.0637646 0.0616382 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 2859.4088388976 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000026 0.000017 -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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2140 417. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2333 1819. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 A.U. after 4 cycles NFock= 4 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 -0.000000903 0.000000181 -0.000000414 2 9 0.000000550 0.000001898 -0.000000507 3 9 0.000001426 -0.000000179 0.000000643 4 8 -0.000000531 -0.000000082 -0.000000031 5 1 -0.000000402 0.000000162 -0.000000240 6 7 0.000000923 -0.000000085 0.000000381 7 7 0.000000016 -0.000000050 -0.000000040 8 7 0.000000247 -0.000000342 0.000000093 9 7 -0.000000227 -0.000000261 -0.000000172 10 7 -0.000000768 -0.000000309 0.000000340 11 6 0.000000289 -0.000000125 0.000000290 12 6 0.000001046 -0.000000417 0.000000830 13 6 0.000000385 -0.000000747 0.000000509 14 6 -0.000000143 0.000000082 0.000000074 15 6 0.000000606 0.000000032 -0.000000148 16 6 0.000000393 0.000000910 -0.000000151 17 6 0.000000823 0.000001491 -0.000000153 18 6 0.000001223 0.000001145 0.000000192 19 6 0.000001339 0.000000826 0.000000339 20 6 0.000001217 0.000000282 0.000000507 21 6 0.000000155 -0.000000391 0.000000381 22 6 -0.000000311 0.000000084 -0.000000278 23 6 -0.000001265 -0.000000043 -0.000000514 24 6 -0.000000741 -0.000000219 -0.000000259 25 6 -0.000000771 -0.000000284 -0.000000231 26 6 -0.000001211 -0.000000196 -0.000000382 27 6 -0.000001170 -0.000000225 -0.000000531 28 6 -0.000000642 -0.000000332 -0.000000233 29 6 -0.000000203 -0.000000546 0.000000055 30 6 -0.000000243 -0.000000197 0.000000143 31 6 -0.000000543 -0.000000847 -0.000000597 32 1 0.000000218 0.000000351 -0.000000045 33 1 0.000001228 -0.000000638 0.000000815 34 1 -0.000000056 0.000001001 -0.000000420 35 1 0.000001570 0.000001592 0.000000113 36 1 0.000000419 -0.000000641 0.000000313 37 1 -0.000001607 0.000000154 -0.000000793 38 1 -0.000001562 0.000000028 -0.000000734 39 1 -0.000001525 -0.000000173 -0.000000701 40 1 0.000000171 -0.000000641 0.000000297 41 1 0.000000114 -0.000000479 0.000000304 42 1 0.000000592 -0.000000846 0.000000604 43 1 -0.000000130 -0.000000927 0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001898 RMS 0.000000662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000503 RMS 0.000000069 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 25 26 28 39 63 DE= 1.05D-11 DEPred=-1.89D-11 R=-5.53D-01 Trust test=-5.53D-01 RLast= 8.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 -1 0 0 -1 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 1 ITU= 0 1 0 Eigenvalues --- 0.00044 0.00133 0.00204 0.00346 0.00944 Eigenvalues --- 0.01186 0.01431 0.01542 0.01627 0.01832 Eigenvalues --- 0.01860 0.01954 0.02003 0.02030 0.02104 Eigenvalues --- 0.02126 0.02161 0.02170 0.02189 0.02218 Eigenvalues --- 0.02232 0.02238 0.02277 0.02331 0.02376 Eigenvalues --- 0.02452 0.02547 0.02590 0.02639 0.02778 Eigenvalues --- 0.03187 0.03801 0.04162 0.05259 0.05597 Eigenvalues --- 0.05847 0.05913 0.06541 0.06671 0.07500 Eigenvalues --- 0.07536 0.08457 0.09178 0.10034 0.12424 Eigenvalues --- 0.13130 0.14063 0.15661 0.15881 0.15951 Eigenvalues --- 0.15983 0.16000 0.16004 0.16015 0.16081 Eigenvalues --- 0.16518 0.17760 0.19784 0.20310 0.21298 Eigenvalues --- 0.21999 0.22436 0.22824 0.22918 0.23962 Eigenvalues --- 0.24095 0.24245 0.24409 0.24608 0.24985 Eigenvalues --- 0.25153 0.25852 0.26159 0.26685 0.27966 Eigenvalues --- 0.29354 0.29783 0.30776 0.31843 0.32082 Eigenvalues --- 0.33120 0.34087 0.34431 0.34924 0.35044 Eigenvalues --- 0.35179 0.35300 0.35387 0.35438 0.35471 Eigenvalues --- 0.35478 0.35618 0.35666 0.35828 0.35904 Eigenvalues --- 0.36020 0.36204 0.36765 0.40464 0.42286 Eigenvalues --- 0.42754 0.43314 0.43507 0.46035 0.46314 Eigenvalues --- 0.46904 0.47871 0.48222 0.49189 0.49534 Eigenvalues --- 0.50739 0.51556 0.51866 0.53164 0.53653 Eigenvalues --- 0.54156 0.56114 0.57008 0.58950 0.60716 Eigenvalues --- 0.64968 0.67408 1.32005 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-5.02531286D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67756 0.32244 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29531 -0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.24083 -0.00000 -0.00000 -0.00000 -0.00000 3.24083 R3 2.54101 0.00000 0.00000 -0.00000 0.00000 2.54101 R4 2.55794 0.00000 -0.00000 -0.00000 -0.00000 2.55794 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60610 -0.00000 0.00000 0.00000 0.00000 2.60610 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56053 0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 -0.00000 -0.00000 2.49263 R11 2.53144 -0.00000 -0.00000 -0.00000 -0.00000 2.53144 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 -0.00000 -0.00000 -0.00000 -0.00000 2.45495 R14 2.60338 0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86523 0.00000 0.00000 0.00000 0.00000 2.86523 R19 2.05061 -0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06492 -0.00000 -0.00000 -0.00000 -0.00000 2.06492 R21 2.96306 -0.00000 -0.00000 -0.00000 -0.00000 2.96306 R22 2.77293 -0.00000 0.00000 0.00000 0.00000 2.77293 R23 2.79377 -0.00000 0.00000 0.00000 0.00000 2.79377 R24 2.77556 -0.00000 0.00000 0.00000 0.00000 2.77556 R25 2.98648 -0.00000 0.00000 0.00000 0.00000 2.98648 R26 2.54024 0.00000 -0.00000 -0.00000 -0.00000 2.54024 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73281 -0.00000 0.00000 0.00000 0.00000 2.73281 R29 2.54925 0.00000 -0.00000 -0.00000 -0.00000 2.54925 R30 2.05726 -0.00000 -0.00000 -0.00000 -0.00000 2.05726 R31 2.51985 0.00000 -0.00000 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A3 1.79678 -0.00000 -0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 0.00000 0.00000 -0.00000 -0.00000 1.79616 A5 1.90786 0.00000 0.00000 0.00000 0.00000 1.90786 A6 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28028 -0.00000 -0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A9 1.99789 -0.00000 -0.00000 0.00000 -0.00000 1.99789 A10 2.15941 -0.00000 -0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92604 -0.00000 -0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 -0.00000 -0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93105 0.00000 0.00000 0.00000 0.00000 1.93105 A16 1.88965 -0.00000 -0.00000 -0.00000 -0.00000 1.88965 A17 1.90190 0.00000 0.00000 0.00000 0.00000 1.90190 A18 1.96152 0.00000 -0.00000 -0.00000 -0.00000 1.96151 A19 1.87388 -0.00000 0.00000 0.00000 0.00000 1.87389 A20 1.90506 -0.00000 -0.00000 -0.00000 -0.00000 1.90506 A21 1.97114 0.00000 0.00000 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0.00001 0.00001 3.04230 D55 -2.52082 -0.00000 0.00000 0.00000 0.00001 -2.52081 D56 0.49078 -0.00000 0.00000 0.00000 0.00000 0.49078 D57 1.19136 0.00000 0.00001 0.00001 0.00001 1.19138 D58 -2.08023 0.00000 0.00000 0.00001 0.00001 -2.08022 D59 -0.21488 0.00000 0.00000 0.00000 0.00000 -0.21488 D60 -2.56671 -0.00000 0.00000 0.00000 0.00000 -2.56671 D61 2.31336 0.00000 -0.00000 -0.00000 -0.00000 2.31336 D62 -0.03847 -0.00000 -0.00000 -0.00000 -0.00000 -0.03848 D63 3.13313 0.00000 0.00000 0.00000 0.00000 3.13313 D64 -0.20401 -0.00000 0.00000 0.00000 0.00000 -0.20401 D65 -0.02304 -0.00000 -0.00000 -0.00000 -0.00000 -0.02304 D66 2.92301 -0.00000 -0.00000 0.00000 0.00000 2.92301 D67 -2.84901 0.00000 0.00000 0.00000 0.00000 -2.84901 D68 0.46869 0.00000 0.00000 0.00000 0.00000 0.46869 D69 0.48420 0.00000 0.00000 0.00000 0.00000 0.48420 D70 -2.48129 0.00000 0.00000 0.00000 0.00000 -2.48129 D71 -0.25702 -0.00000 -0.00000 -0.00000 -0.00000 -0.25702 D72 2.69608 -0.00000 -0.00000 -0.00000 -0.00000 2.69608 D73 2.76701 0.00000 -0.00000 -0.00000 -0.00000 2.76701 D74 -0.24008 0.00000 -0.00000 -0.00000 -0.00000 -0.24008 D75 -0.09115 0.00000 0.00001 0.00000 0.00001 -0.09114 D76 3.02334 0.00000 0.00001 0.00000 0.00001 3.02335 D77 1.24784 0.00000 0.00001 0.00000 0.00001 1.24784 D78 -1.92086 0.00000 0.00001 0.00000 0.00001 -1.92085 D79 -2.68775 0.00000 0.00001 0.00000 0.00001 -2.68774 D80 0.42674 0.00000 0.00001 0.00000 0.00001 0.42675 D81 0.00534 -0.00000 -0.00000 0.00000 0.00000 0.00534 D82 -3.13557 -0.00000 -0.00000 0.00000 -0.00000 -3.13557 D83 3.13997 0.00000 0.00000 -0.00000 -0.00000 3.13997 D84 -0.00094 -0.00000 -0.00000 -0.00000 -0.00000 -0.00094 D85 3.14121 -0.00000 -0.00000 -0.00001 -0.00001 3.14120 D86 -0.00039 0.00000 -0.00000 -0.00001 -0.00001 -0.00040 D87 -0.00109 0.00000 -0.00000 -0.00001 -0.00001 -0.00110 D88 3.14049 0.00000 -0.00000 -0.00001 -0.00001 3.14048 D89 -3.14151 0.00000 0.00000 -0.00000 0.00000 -3.14151 D90 0.00025 0.00000 0.00000 -0.00000 -0.00000 0.00025 D91 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00010 D92 -3.14133 -0.00000 -0.00000 -0.00000 -0.00000 -3.14133 D93 -3.14144 -0.00000 -0.00000 0.00000 0.00000 -3.14144 D94 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D95 0.00014 -0.00000 -0.00000 0.00000 0.00000 0.00015 D96 -3.14151 -0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00023 -0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D100 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D101 0.00011 -0.00000 -0.00000 0.00000 0.00000 0.00012 D102 -3.14127 -0.00000 -0.00000 0.00000 0.00000 -3.14127 D103 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D104 0.00019 -0.00000 -0.00000 0.00000 0.00000 0.00019 D105 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D108 -0.00022 0.00000 0.00000 -0.00000 0.00000 -0.00022 D109 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 0.00000 0.00000 3.14140 D111 3.14148 0.00000 -0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 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 0.000013 0.000004 NO Predicted change in Energy=-1.183753D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732990 5.276218 7.319067 2 9 0 -1.124212 7.878397 3.771781 3 9 0 3.834142 9.718475 3.960916 4 8 0 3.139143 5.677428 4.877611 5 1 0 3.376329 5.429709 3.957943 6 7 0 5.318618 7.406523 0.969549 7 7 0 4.495099 6.001974 2.519046 8 7 0 4.997057 7.113103 3.110132 9 7 0 2.016962 7.547546 8.471805 10 7 0 -0.448113 9.374173 15.437732 11 6 0 4.708266 6.228163 1.237142 12 6 0 5.478259 7.936431 2.169360 13 6 0 4.934060 7.260097 4.554963 14 6 0 3.530427 6.987308 5.059260 15 6 0 2.380806 8.044517 4.920492 16 6 0 1.044589 7.520265 4.566444 17 6 0 0.090857 8.347819 4.105438 18 6 0 0.283455 9.778352 4.193778 19 6 0 1.558923 10.217526 4.182570 20 6 0 2.589589 9.395874 4.384300 21 6 0 3.039579 7.615158 6.291355 22 6 0 2.290480 6.927915 7.363241 23 6 0 1.090006 5.482136 8.895550 24 6 0 1.333196 6.743673 9.357343 25 6 0 0.942604 7.293542 10.668631 26 6 0 0.246623 6.522439 11.606413 27 6 0 -0.113188 7.052124 12.832589 28 6 0 0.221111 8.374173 13.142848 29 6 0 0.916109 9.154763 12.215186 30 6 0 1.270792 8.614321 10.991117 31 6 0 -0.149263 8.927520 14.412524 32 1 0 4.413418 5.519007 0.476986 33 1 0 5.925083 8.892325 2.399089 34 1 0 0.837686 6.466680 4.694711 35 1 0 -0.579346 10.398578 4.430563 36 1 0 3.646629 8.420324 6.691222 37 1 0 0.580426 4.667289 9.387226 38 1 0 -0.020291 5.496198 11.383061 39 1 0 -0.652141 6.446675 13.551895 40 1 0 1.175031 10.179328 12.455929 41 1 0 1.809076 9.212594 10.267126 42 1 0 5.278727 8.256715 4.810839 43 1 0 5.595407 6.522621 5.016226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245778 0.000000 3 F 5.951947 5.292157 0.000000 4 O 2.845864 4.923750 4.201597 0.000000 5 H 3.744499 5.126948 4.313134 0.981535 0.000000 6 N 7.596795 7.041677 4.061658 4.797169 4.075633 7 N 5.585353 6.055325 4.040821 2.739850 1.910382 8 N 5.634129 6.204304 2.977275 2.938875 2.485832 9 N 2.562884 5.662744 5.325712 4.204148 5.167984 10 N 9.352174 11.780869 12.254532 11.749488 12.726771 11 C 6.837272 6.570043 4.512795 4.002308 3.132786 12 C 6.900960 6.794390 3.014710 4.231924 3.728377 13 C 4.671498 6.139896 2.757959 2.414678 2.476546 14 C 3.356388 4.910937 2.959371 1.379088 1.913834 15 C 3.719718 3.692192 2.415597 2.485965 2.958849 16 C 3.617538 2.337401 3.602832 2.807138 3.190252 17 C 4.739066 1.344647 3.988955 4.125443 4.396754 18 C 5.669020 2.401965 3.558818 5.043823 5.341552 19 C 5.855291 3.583222 2.339830 4.857228 5.126072 20 C 5.130126 4.058354 1.353602 3.791069 4.065859 21 C 2.869496 4.873879 3.238244 2.400704 3.214716 22 C 1.743802 5.046000 4.663254 2.909003 3.875531 23 C 1.714972 6.074359 7.058858 4.514525 5.441505 24 C 2.543192 6.206848 6.650234 4.946344 5.920677 25 C 3.989221 7.223595 7.696411 6.400978 7.377684 26 C 4.705708 8.068413 9.029871 7.372753 8.335959 27 C 6.079567 9.154406 10.069629 8.703397 9.673071 28 C 6.767535 9.480116 9.958365 9.170686 10.148288 29 C 6.299396 8.779699 8.773008 8.418655 9.386734 30 C 4.984025 7.641757 7.563971 7.034986 8.002536 31 C 8.197073 10.736694 11.212905 10.596758 11.574227 32 H 7.352395 6.862051 5.487154 4.584144 3.633262 33 H 7.406487 7.252922 2.737492 4.923423 4.573389 34 H 3.017617 2.587236 4.482340 2.439892 2.839515 35 H 6.318934 2.661237 4.490209 6.026298 6.368704 36 H 3.733846 5.619408 3.029015 3.327192 4.060500 37 H 2.444684 6.689562 8.096048 5.282428 6.154305 38 H 4.431527 8.051403 9.368699 7.234345 8.165403 39 H 6.775467 9.895621 11.082342 9.497830 10.454984 40 H 7.123142 9.273362 8.913390 9.030822 9.981000 41 H 4.918525 7.250777 6.642673 6.581288 7.521455 42 H 5.267526 6.497722 2.223947 3.351865 3.512623 43 H 4.666354 6.967069 3.798582 2.601307 2.690489 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197845 6.630634 6.149573 0.000000 10 N 15.698889 14.237258 13.664993 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830980 15.431863 12 C 1.321300 2.197955 1.339581 7.200876 14.602694 13 C 3.608950 2.433212 1.453655 4.892212 12.323626 14 C 4.483202 2.890357 2.442524 3.774905 11.368315 15 C 4.964647 3.795940 3.315072 3.604329 10.971923 16 C 5.587299 4.289879 4.231858 4.024687 11.128793 17 C 6.168412 5.236122 5.156157 4.838955 11.391435 18 C 6.432269 5.899466 5.522308 5.126700 11.274974 19 C 5.688632 5.399937 4.754822 5.073079 11.463774 20 C 4.802670 4.316098 3.553934 4.522380 11.463265 21 C 5.793027 4.353300 3.768814 2.409291 9.945569 22 C 7.090696 5.402216 5.044679 1.299104 8.870258 23 C 9.187269 7.247392 7.169111 2.303199 7.766203 24 C 9.310104 7.570341 7.251758 1.377652 6.860300 25 C 10.641168 8.983547 8.579164 2.458619 5.385856 26 C 11.817343 10.044933 9.752041 3.743088 4.826391 27 C 13.052273 11.344968 10.983828 4.878464 3.505832 28 C 13.232918 11.694421 11.182815 5.072183 2.591207 29 C 12.202573 10.805757 10.184524 4.219944 3.506286 30 C 10.875454 9.433796 8.845826 2.835791 4.827462 31 C 14.591940 13.098998 12.550728 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589243 16.196317 33 H 2.149183 3.226976 2.128954 7.345728 14.520882 34 H 5.902447 4.280904 4.497679 4.101877 11.203539 35 H 7.464380 6.980975 6.605615 5.585771 11.055514 36 H 6.046559 4.896466 4.044340 2.566717 9.704544 37 H 10.040475 8.017353 8.055466 3.346268 7.734421 38 H 11.857255 9.960688 9.809664 4.102906 5.626907 39 H 13.960182 12.182594 11.890667 5.843230 3.488303 40 H 12.521768 11.278954 10.552419 4.848543 3.489129 41 H 10.100679 8.806563 8.111328 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954262 12.123377 43 H 4.151324 2.778068 2.083239 5.079052 12.379954 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481926 2.538638 0.000000 14 C 4.070896 3.611980 1.516217 0.000000 15 C 4.720517 4.144228 2.695929 1.567984 0.000000 16 C 5.116279 5.057334 3.898179 2.589652 1.478400 17 C 5.834426 5.739489 4.984157 3.819870 2.449525 18 C 6.397225 5.871705 5.300961 4.368273 2.816590 19 C 5.874430 4.961613 4.502956 3.884549 2.437620 20 C 4.942448 3.921778 3.176037 2.672440 1.468761 21 C 5.500304 4.800127 2.594259 1.467374 1.580378 22 C 6.623023 6.177009 3.871083 2.617121 2.687374 23 C 8.502916 8.397735 6.064535 4.789397 4.902351 24 C 8.808775 8.382799 6.024597 4.833291 4.740815 25 C 10.211182 9.655210 7.301354 6.185116 5.972729 26 C 11.292238 10.882433 8.499362 7.339257 7.181434 27 C 12.584901 12.072726 9.697270 8.585149 8.355006 28 C 12.902936 12.175659 9.859250 8.844171 8.507649 29 C 11.977600 11.100278 8.855095 7.920846 7.522669 30 C 10.613672 9.797230 7.528448 6.552866 6.197524 31 C 14.299399 13.510970 11.215702 10.236605 9.863043 32 H 1.080589 3.137188 4.464567 4.892117 5.500405 33 H 3.150956 1.079889 2.879946 4.054624 4.431495 34 H 5.195485 5.483838 4.174843 2.766731 2.218505 35 H 7.453129 6.918799 6.345327 5.377941 3.813677 36 H 5.973244 4.902678 2.750856 2.174934 2.208852 37 H 9.268186 9.315237 7.001967 5.728550 5.882070 38 H 11.217606 11.003684 8.618576 7.404152 7.350101 39 H 13.432604 13.013964 10.621303 9.482141 9.287248 40 H 12.407927 11.373736 9.223745 8.393307 7.924274 41 H 9.942472 8.981387 6.797542 5.919191 5.502524 42 H 4.148706 2.668296 1.085134 2.174779 2.907749 43 H 3.892969 3.180759 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446140 0.000000 19 C 2.772565 2.378438 1.349006 0.000000 20 C 2.436824 2.723940 2.345387 1.333446 0.000000 21 C 2.638997 3.742992 4.083559 3.662190 2.647697 22 C 3.118525 4.179444 4.711543 4.633938 3.879997 23 C 4.785101 5.670592 6.419864 6.697461 6.157717 24 C 4.862007 5.630205 6.080595 6.236737 5.774414 25 C 6.107249 6.701677 6.966525 7.141325 6.828263 26 C 7.154969 7.721458 8.096264 8.395788 8.118192 27 C 8.359950 8.825171 9.067453 9.361547 9.174517 28 C 8.658059 9.038388 9.058778 9.245230 9.130483 29 C 7.822490 8.191473 8.070446 8.128075 8.011333 30 C 6.521086 6.991127 6.966608 7.000686 6.782336 31 C 10.017532 10.326168 10.263232 10.451506 10.406053 32 H 5.663718 6.312873 7.000939 6.629899 5.798582 33 H 5.513546 6.102975 5.986144 4.899012 3.914095 34 H 1.081342 2.108004 3.394889 3.853740 3.427200 35 H 3.307615 2.181855 1.088657 2.160202 3.324110 36 H 3.477845 4.397164 4.403681 3.725827 2.718625 37 H 5.620931 6.456258 7.292672 7.671443 7.171159 38 H 7.190068 7.817154 8.373463 8.753966 8.426245 39 H 9.207053 9.664468 9.977463 10.338877 10.161269 40 H 8.326561 8.617457 8.319786 8.282349 8.232009 41 H 5.995515 6.454961 6.287540 6.172058 5.937208 42 H 4.304650 5.236400 5.258221 4.251640 2.951454 43 H 4.680550 5.870345 6.284349 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447337 6.306966 5.211372 4.269111 2.794650 29 C 6.478525 5.512633 4.953627 3.762258 2.420057 30 C 5.120030 4.128586 3.772886 2.484439 1.398628 31 C 8.822947 7.722898 6.621440 5.702782 4.228332 32 H 6.331521 7.342506 9.050892 9.478835 10.911698 33 H 5.010691 6.458486 8.786999 8.609264 9.786037 34 H 2.952389 3.073173 4.322041 4.697062 6.031784 35 H 4.930171 5.374198 6.847938 6.425676 7.132396 36 H 1.084756 2.125567 4.475303 3.907855 4.939754 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228584 6.869501 5.064283 4.650165 3.402000 40 H 6.932062 6.144216 5.894671 4.629253 3.402384 41 H 4.457880 3.726132 4.039133 2.673899 2.143534 42 H 2.759947 4.148505 6.475225 6.207030 7.351422 43 H 3.058079 4.073731 6.035760 6.087742 7.361561 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397462 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433683 2.452539 3.717616 32 H 11.926156 13.247699 13.643734 12.776355 11.401931 33 H 11.074118 12.194465 12.175062 11.023360 9.775616 34 H 6.937153 8.214132 8.682725 7.986832 6.666684 35 H 8.197531 9.055943 8.980137 8.023953 7.046096 36 H 6.270655 7.329705 7.304778 6.205588 4.916435 37 H 2.911666 4.247242 5.289120 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631896 9.740240 9.747598 8.640793 7.374773 43 H 8.487641 9.693501 9.917322 8.980480 7.666605 31 32 33 34 35 31 C 0.000000 32 H 15.054409 0.000000 33 H 13.461855 4.166399 0.000000 34 H 10.073017 5.610094 6.085658 0.000000 35 H 10.098937 8.023009 6.978773 4.187789 0.000000 36 H 8.618848 6.900894 4.882268 3.961432 5.184876 37 H 6.628396 9.737024 9.759628 5.032265 7.665589 38 H 4.579111 11.772882 11.295702 6.812634 8.525439 39 H 2.673605 14.052533 13.176728 8.981630 9.940902 40 H 2.673769 13.255219 11.196401 8.610114 8.217811 41 H 4.593547 10.782950 8.885387 6.287722 6.416899 42 H 11.050132 5.198662 2.576492 4.789630 6.248936 43 H 11.272763 4.796774 3.545926 4.768900 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634016 2.243057 0.000000 39 H 8.333279 4.693602 2.450813 0.000000 40 H 6.514195 6.336645 4.950915 4.297953 0.000000 41 H 4.097729 4.789947 4.289929 4.949505 2.475368 42 H 2.495266 7.476720 8.882238 10.717159 8.887304 43 H 3.194468 6.906369 8.551385 10.578055 9.394701 41 42 43 41 H 0.000000 42 H 6.536303 0.000000 43 H 7.010293 1.774698 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): 0.3202111 0.0637646 0.0616382 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 2859.4092255901 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000016 -0.000012 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1736. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 2540 1396. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3057. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1756 1314. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000001023 0.000000070 -0.000000543 2 9 0.000000604 0.000001921 -0.000000490 3 9 0.000001340 -0.000000087 0.000000684 4 8 -0.000000468 -0.000000059 -0.000000200 5 1 -0.000000380 0.000000078 -0.000000231 6 7 0.000000791 -0.000000165 0.000000572 7 7 0.000000102 -0.000000238 0.000000081 8 7 0.000000407 -0.000000372 0.000000469 9 7 -0.000000276 -0.000000263 0.000000001 10 7 -0.000000638 -0.000000600 -0.000000098 11 6 0.000000418 0.000000174 0.000000053 12 6 0.000000906 -0.000000438 0.000000439 13 6 0.000000327 -0.000000662 0.000000384 14 6 0.000000071 -0.000000263 0.000000070 15 6 0.000000432 0.000000365 0.000000103 16 6 0.000000361 0.000000842 -0.000000150 17 6 0.000000748 0.000001330 -0.000000170 18 6 0.000001351 0.000001297 0.000000070 19 6 0.000001605 0.000000713 0.000000431 20 6 0.000001048 0.000000371 0.000000389 21 6 0.000000098 -0.000000195 0.000000205 22 6 -0.000000364 -0.000000143 -0.000000055 23 6 -0.000001154 0.000000060 -0.000000566 24 6 -0.000000702 -0.000000086 -0.000000341 25 6 -0.000000713 -0.000000229 -0.000000269 26 6 -0.000001175 -0.000000120 -0.000000498 27 6 -0.000001125 -0.000000134 -0.000000430 28 6 -0.000000704 -0.000000376 -0.000000084 29 6 -0.000000282 -0.000000557 0.000000154 30 6 -0.000000250 -0.000000408 0.000000049 31 6 -0.000000628 -0.000000524 -0.000000226 32 1 0.000000200 0.000000313 -0.000000016 33 1 0.000001222 -0.000000647 0.000000858 34 1 -0.000000097 0.000000965 -0.000000423 35 1 0.000001484 0.000001602 0.000000071 36 1 0.000000375 -0.000000538 0.000000399 37 1 -0.000001570 0.000000164 -0.000000813 38 1 -0.000001552 0.000000013 -0.000000749 39 1 -0.000001506 -0.000000139 -0.000000670 40 1 0.000000145 -0.000000658 0.000000322 41 1 0.000000099 -0.000000494 0.000000239 42 1 0.000000598 -0.000000851 0.000000630 43 1 -0.000000129 -0.000001034 0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001921 RMS 0.000000651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000038 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 25 26 28 39 64 DE= -4.32D-11 DEPred=-1.18D-11 R= 3.65D+00 Trust test= 3.65D+00 RLast= 5.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 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= 1 0 1 0 Eigenvalues --- 0.00045 0.00135 0.00284 0.00405 0.00873 Eigenvalues --- 0.01156 0.01492 0.01540 0.01621 0.01832 Eigenvalues --- 0.01860 0.01932 0.01998 0.02026 0.02103 Eigenvalues --- 0.02127 0.02164 0.02172 0.02188 0.02216 Eigenvalues --- 0.02232 0.02237 0.02271 0.02327 0.02402 Eigenvalues --- 0.02478 0.02553 0.02595 0.02642 0.02780 Eigenvalues --- 0.03139 0.03813 0.04203 0.05216 0.05616 Eigenvalues --- 0.05837 0.05900 0.06556 0.06679 0.07480 Eigenvalues --- 0.07716 0.08235 0.09143 0.09885 0.12392 Eigenvalues --- 0.12986 0.13871 0.15680 0.15877 0.15950 Eigenvalues --- 0.15997 0.16000 0.16004 0.16015 0.16129 Eigenvalues --- 0.16503 0.17775 0.19847 0.20388 0.21336 Eigenvalues --- 0.22006 0.22337 0.22904 0.22987 0.23999 Eigenvalues --- 0.24092 0.24254 0.24380 0.24577 0.24991 Eigenvalues --- 0.25168 0.25838 0.26134 0.26960 0.27998 Eigenvalues --- 0.29488 0.29807 0.30426 0.31946 0.32193 Eigenvalues --- 0.33151 0.33964 0.34426 0.34908 0.35019 Eigenvalues --- 0.35157 0.35326 0.35356 0.35430 0.35468 Eigenvalues --- 0.35477 0.35616 0.35685 0.35831 0.35909 Eigenvalues --- 0.36010 0.36222 0.36639 0.40481 0.42275 Eigenvalues --- 0.42761 0.43366 0.43971 0.46040 0.46399 Eigenvalues --- 0.46894 0.47685 0.48165 0.49207 0.49536 Eigenvalues --- 0.50826 0.51570 0.51945 0.53178 0.53577 Eigenvalues --- 0.54341 0.56146 0.57057 0.58868 0.60761 Eigenvalues --- 0.64993 0.67267 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-2.58023944D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.47474337D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00010639 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 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.24083 -0.00000 0.00000 -0.00000 -0.00000 3.24083 R3 2.54101 0.00000 0.00000 0.00000 0.00000 2.54102 R4 2.55794 0.00000 0.00000 0.00000 0.00000 2.55794 R5 1.85483 0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60610 0.00000 0.00000 -0.00000 -0.00000 2.60610 R7 2.55824 -0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49689 -0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56053 0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53144 0.00000 0.00000 -0.00000 -0.00000 2.53144 R12 2.74701 0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60338 -0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 -0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 0.00000 0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96306 0.00000 0.00000 0.00001 0.00001 2.96307 R22 2.77293 0.00000 0.00000 -0.00000 -0.00000 2.77293 R23 2.79377 -0.00000 0.00000 -0.00000 -0.00000 2.79377 R24 2.77556 0.00000 0.00000 -0.00000 -0.00000 2.77556 R25 2.98648 0.00000 0.00000 -0.00000 -0.00000 2.98648 R26 2.54024 0.00000 0.00000 0.00000 0.00000 2.54024 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73281 0.00000 0.00000 -0.00000 -0.00000 2.73281 R29 2.54925 0.00000 0.00000 0.00000 0.00000 2.54925 R30 2.05726 0.00000 0.00000 0.00000 0.00000 2.05726 R31 2.51985 -0.00000 0.00000 0.00000 0.00000 2.51985 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 -0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R41 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R44 2.70927 -0.00000 0.00000 -0.00000 -0.00000 2.70927 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 -0.00000 0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 -0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79678 0.00000 0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 0.00000 -0.00000 -0.00000 1.79616 A5 1.90786 -0.00000 0.00000 0.00000 0.00000 1.90786 A6 2.09492 0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A9 1.99789 0.00000 0.00000 0.00000 0.00000 1.99789 A10 2.15941 0.00000 0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 -0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21201 0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93105 -0.00000 0.00000 -0.00000 -0.00000 1.93105 A16 1.88965 0.00000 0.00000 0.00000 0.00000 1.88965 A17 1.90190 0.00000 0.00000 -0.00000 -0.00000 1.90190 A18 1.96151 -0.00000 0.00000 0.00000 0.00000 1.96152 A19 1.87389 0.00000 0.00000 0.00000 0.00000 1.87389 A20 1.90506 -0.00000 0.00000 0.00000 0.00000 1.90506 A21 1.97114 0.00000 0.00000 -0.00000 -0.00000 1.97114 A22 2.00505 0.00000 0.00000 -0.00000 -0.00000 2.00505 A23 2.00654 0.00000 0.00000 0.00000 0.00000 2.00655 A24 2.12704 -0.00000 0.00000 -0.00000 -0.00000 2.12704 A25 2.10826 -0.00000 0.00000 0.00000 0.00000 2.10827 A26 2.03172 0.00000 0.00000 -0.00000 -0.00000 2.03171 A27 2.15129 -0.00000 0.00000 -0.00000 -0.00000 2.15129 A28 1.94692 0.00000 0.00000 0.00000 0.00000 1.94692 A29 2.08076 0.00000 0.00000 0.00000 0.00000 2.08077 A30 2.10293 -0.00000 0.00000 0.00000 0.00000 2.10293 A31 2.10028 -0.00000 0.00000 0.00000 0.00000 2.10028 A32 2.08293 0.00000 0.00000 0.00000 0.00000 2.08293 A33 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A34 2.10750 0.00000 0.00000 -0.00000 -0.00000 2.10750 A35 2.07241 -0.00000 0.00000 0.00000 0.00000 2.07241 A36 2.08696 0.00000 0.00000 0.00000 0.00000 2.08696 A37 2.03471 -0.00000 0.00000 0.00000 0.00000 2.03472 A38 2.06157 0.00000 0.00000 -0.00000 -0.00000 2.06156 A39 2.17204 0.00000 0.00000 -0.00000 -0.00000 2.17204 A40 2.12815 -0.00000 0.00000 -0.00001 -0.00001 2.12814 A41 2.05348 -0.00000 0.00000 -0.00000 -0.00000 2.05348 A42 2.11354 -0.00000 0.00000 -0.00000 -0.00000 2.11354 A43 2.10864 0.00000 0.00000 0.00001 0.00001 2.10865 A44 2.18929 -0.00000 0.00000 0.00000 0.00000 2.18929 A45 2.02630 -0.00000 0.00000 -0.00000 -0.00000 2.02630 A46 2.14647 0.00000 0.00000 -0.00000 -0.00000 2.14647 A47 1.92983 -0.00000 0.00000 -0.00000 -0.00000 1.92983 A48 1.94079 -0.00000 0.00000 0.00000 0.00000 1.94079 A49 1.98896 0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19489 -0.00000 0.00000 -0.00000 -0.00000 2.19489 A51 2.09905 0.00000 0.00000 -0.00000 -0.00000 2.09905 A52 1.93382 0.00000 0.00000 0.00000 0.00000 1.93382 A53 2.10020 -0.00000 0.00000 -0.00000 -0.00000 2.10020 A54 2.24914 -0.00000 0.00000 -0.00000 -0.00000 2.24914 A55 1.99344 0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 0.00000 0.00000 -0.00000 -0.00000 2.07771 A57 2.21203 -0.00000 0.00000 0.00000 0.00000 2.21203 A58 2.12019 0.00000 0.00000 0.00000 0.00000 2.12019 A59 2.08866 0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 -0.00000 0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 -0.00000 0.00000 0.00000 0.00000 2.10874 A62 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A63 2.07288 0.00000 0.00000 -0.00000 -0.00000 2.07288 A64 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A65 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A66 2.09412 0.00000 0.00000 -0.00000 -0.00000 2.09412 A67 2.09399 0.00000 0.00000 -0.00000 -0.00000 2.09399 A68 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09528 0.00000 0.00000 0.00000 0.00000 2.09529 A70 2.09018 0.00000 0.00000 0.00000 0.00000 2.09018 A71 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A72 2.09932 -0.00000 0.00000 -0.00000 -0.00000 2.09932 A73 2.10883 -0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07645 -0.00000 0.00000 0.00000 0.00000 2.07645 A75 2.09791 0.00000 0.00000 -0.00000 -0.00000 2.09791 A76 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00921 -0.00000 0.00000 -0.00000 -0.00000 0.00920 D2 3.12518 -0.00000 0.00000 -0.00001 -0.00001 3.12518 D3 -0.00784 0.00000 0.00000 -0.00000 -0.00000 -0.00784 D4 3.14003 0.00000 0.00000 -0.00002 -0.00002 3.14002 D5 -0.81324 0.00000 0.00000 0.00001 0.00001 -0.81323 D6 1.73356 -0.00000 0.00000 0.00001 0.00001 1.73357 D7 2.95455 0.00000 0.00000 0.00001 0.00001 2.95456 D8 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D9 3.13399 0.00000 0.00000 -0.00000 -0.00000 3.13399 D10 0.00769 -0.00000 0.00000 0.00000 0.00000 0.00769 D11 -3.13187 0.00000 0.00000 0.00000 0.00000 -3.13186 D12 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D13 3.12650 -0.00000 0.00000 -0.00001 -0.00001 3.12650 D14 0.00525 0.00000 0.00000 -0.00000 -0.00000 0.00525 D15 -3.13693 0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00506 0.00000 0.00000 -0.00000 -0.00000 -0.00506 D17 3.13459 -0.00000 0.00000 -0.00000 -0.00000 3.13459 D18 -3.12954 0.00000 0.00000 0.00001 0.00001 -3.12953 D19 0.01011 -0.00000 0.00000 0.00000 0.00000 0.01012 D20 -0.87101 -0.00000 0.00000 -0.00002 -0.00002 -0.87103 D21 -3.02768 -0.00000 0.00000 -0.00002 -0.00002 -3.02770 D22 1.18541 -0.00000 0.00000 -0.00002 -0.00002 1.18538 D23 2.25193 -0.00000 0.00000 -0.00003 -0.00003 2.25190 D24 0.09526 -0.00000 0.00000 -0.00003 -0.00003 0.09523 D25 -1.97484 -0.00000 0.00000 -0.00003 -0.00003 -1.97487 D26 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D27 -3.12539 0.00000 0.00000 0.00001 0.00001 -3.12538 D28 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D29 -3.14060 -0.00000 0.00000 0.00000 0.00000 -3.14060 D30 1.14998 0.00000 0.00000 0.00000 0.00000 1.14998 D31 -1.34989 -0.00000 0.00000 0.00000 0.00000 -1.34989 D32 -2.65845 0.00000 0.00000 0.00000 0.00000 -2.65844 D33 -3.01855 -0.00000 0.00000 0.00000 0.00000 -3.01855 D34 0.76476 -0.00000 0.00000 0.00001 0.00001 0.76476 D35 -0.54380 0.00000 0.00000 0.00001 0.00001 -0.54379 D36 -0.92350 -0.00000 0.00000 0.00000 0.00000 -0.92349 D37 2.85981 -0.00000 0.00000 0.00001 0.00001 2.85982 D38 1.55126 0.00000 0.00000 0.00001 0.00001 1.55126 D39 -0.03816 -0.00000 0.00000 -0.00000 -0.00000 -0.03817 D40 -2.56369 -0.00000 0.00000 0.00000 0.00000 -2.56369 D41 2.45035 -0.00000 0.00000 -0.00001 -0.00001 2.45034 D42 -0.07518 -0.00000 0.00000 -0.00000 -0.00000 -0.07518 D43 0.10051 0.00000 0.00000 0.00000 0.00000 0.10051 D44 2.67379 -0.00000 0.00000 0.00000 0.00000 2.67380 D45 -2.36170 0.00000 0.00000 -0.00000 -0.00000 -2.36170 D46 0.21158 -0.00000 0.00000 0.00000 0.00000 0.21158 D47 -2.85275 0.00000 0.00000 0.00002 0.00002 -2.85273 D48 0.30328 0.00000 0.00000 0.00002 0.00002 0.30330 D49 -0.25741 0.00000 0.00000 0.00001 0.00001 -0.25740 D50 2.89862 0.00000 0.00000 0.00001 0.00001 2.89863 D51 2.32168 0.00000 0.00000 0.00002 0.00002 2.32170 D52 -0.80547 0.00000 0.00000 0.00002 0.00002 -0.80545 D53 0.03071 -0.00000 0.00000 -0.00003 -0.00003 0.03068 D54 3.04230 -0.00000 0.00000 -0.00002 -0.00002 3.04227 D55 -2.52081 -0.00000 0.00000 -0.00002 -0.00002 -2.52083 D56 0.49078 -0.00000 0.00000 -0.00002 -0.00002 0.49077 D57 1.19138 -0.00000 0.00000 -0.00003 -0.00003 1.19134 D58 -2.08022 -0.00000 0.00000 -0.00003 -0.00003 -2.08024 D59 -0.21488 0.00000 0.00000 -0.00001 -0.00001 -0.21489 D60 -2.56671 0.00000 0.00000 -0.00001 -0.00001 -2.56672 D61 2.31336 0.00000 0.00000 0.00000 0.00000 2.31336 D62 -0.03848 0.00000 0.00000 0.00001 0.00001 -0.03847 D63 3.13313 -0.00000 0.00000 -0.00000 -0.00000 3.13313 D64 -0.20401 0.00000 0.00000 -0.00000 -0.00000 -0.20401 D65 -0.02304 0.00000 0.00000 0.00000 0.00000 -0.02304 D66 2.92301 0.00000 0.00000 -0.00000 -0.00000 2.92300 D67 -2.84901 0.00000 0.00000 -0.00001 -0.00001 -2.84901 D68 0.46869 0.00000 0.00000 -0.00001 -0.00001 0.46868 D69 0.48420 -0.00000 0.00000 -0.00000 -0.00000 0.48420 D70 -2.48129 -0.00000 0.00000 -0.00000 -0.00000 -2.48129 D71 -0.25702 0.00000 0.00000 0.00000 0.00000 -0.25702 D72 2.69608 0.00000 0.00000 0.00000 0.00000 2.69608 D73 2.76701 -0.00000 0.00000 0.00002 0.00002 2.76702 D74 -0.24008 -0.00000 0.00000 0.00001 0.00001 -0.24007 D75 -0.09114 -0.00000 0.00000 0.00001 0.00001 -0.09113 D76 3.02335 -0.00000 0.00000 0.00001 0.00001 3.02336 D77 1.24784 0.00000 0.00000 0.00002 0.00002 1.24786 D78 -1.92085 -0.00000 0.00000 0.00001 0.00001 -1.92084 D79 -2.68774 0.00000 0.00000 0.00001 0.00001 -2.68773 D80 0.42675 -0.00000 0.00000 0.00001 0.00001 0.42676 D81 0.00534 -0.00000 0.00000 0.00000 0.00000 0.00534 D82 -3.13557 0.00000 0.00000 -0.00001 -0.00001 -3.13558 D83 3.13997 -0.00000 0.00000 0.00002 0.00002 3.13999 D84 -0.00094 0.00000 0.00000 0.00001 0.00001 -0.00093 D85 3.14120 0.00000 0.00000 0.00017 0.00017 3.14137 D86 -0.00040 0.00000 0.00000 0.00017 0.00017 -0.00023 D87 -0.00110 0.00000 0.00000 0.00018 0.00018 -0.00092 D88 3.14048 0.00000 0.00000 0.00018 0.00018 3.14066 D89 -3.14151 -0.00000 0.00000 0.00001 0.00001 -3.14150 D90 0.00025 -0.00000 0.00000 0.00002 0.00002 0.00027 D91 0.00010 -0.00000 0.00000 0.00001 0.00001 0.00011 D92 -3.14133 0.00000 0.00000 0.00002 0.00002 -3.14131 D93 -3.14144 0.00000 0.00000 -0.00001 -0.00001 -3.14144 D94 0.00009 0.00000 0.00000 -0.00001 -0.00001 0.00009 D95 0.00015 0.00000 0.00000 -0.00001 -0.00001 0.00014 D96 -3.14151 0.00000 0.00000 -0.00001 -0.00001 -3.14152 D97 -0.00023 0.00000 0.00000 -0.00000 -0.00000 -0.00023 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14121 -0.00000 0.00000 -0.00002 -0.00002 3.14119 D100 -0.00026 -0.00000 0.00000 -0.00001 -0.00001 -0.00027 D101 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14158 -0.00000 0.00000 -0.00001 -0.00001 3.14158 D104 0.00019 0.00000 0.00000 -0.00001 -0.00001 0.00019 D105 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14158 D107 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00025 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000590 0.000006 NO RMS Displacement 0.000106 0.000004 NO Predicted change in Energy=-3.600269D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732963 5.276211 7.319060 2 9 0 -1.124181 7.878499 3.771759 3 9 0 3.834219 9.718469 3.960985 4 8 0 3.139105 5.677422 4.877595 5 1 0 3.376289 5.429704 3.957927 6 7 0 5.318580 7.406520 0.969547 7 7 0 4.495075 6.001952 2.519036 8 7 0 4.997047 7.113071 3.110131 9 7 0 2.016965 7.547529 8.471810 10 7 0 -0.448150 9.374181 15.437716 11 6 0 4.708227 6.228158 1.237132 12 6 0 5.478239 7.936410 2.169364 13 6 0 4.934061 7.260046 4.554964 14 6 0 3.530423 6.987289 5.059262 15 6 0 2.380827 8.044531 4.920509 16 6 0 1.044601 7.520314 4.566449 17 6 0 0.090896 8.347892 4.105429 18 6 0 0.283528 9.778419 4.193772 19 6 0 1.559006 10.217567 4.182584 20 6 0 2.589648 9.395889 4.384333 21 6 0 3.039592 7.615136 6.291364 22 6 0 2.290476 6.927899 7.363243 23 6 0 1.089982 5.482130 8.895543 24 6 0 1.333190 6.743661 9.357344 25 6 0 0.942600 7.293532 10.668632 26 6 0 0.246786 6.522371 11.606491 27 6 0 -0.113034 7.052062 12.832662 28 6 0 0.221092 8.374173 13.142842 29 6 0 0.915928 9.154818 12.215106 30 6 0 1.270621 8.614370 10.991042 31 6 0 -0.149291 8.927526 14.412512 32 1 0 4.413366 5.519015 0.476970 33 1 0 5.925069 8.892299 2.399100 34 1 0 0.837669 6.466735 4.694715 35 1 0 -0.579263 10.398666 4.430541 36 1 0 3.646662 8.420283 6.691240 37 1 0 0.580377 4.667293 9.387209 38 1 0 -0.019982 5.496076 11.383206 39 1 0 -0.651856 6.446567 13.552027 40 1 0 1.174719 10.179431 12.455788 41 1 0 1.808781 9.212686 10.266994 42 1 0 5.278759 8.256650 4.810853 43 1 0 5.595390 6.522543 5.016211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245810 0.000000 3 F 5.951941 5.292166 0.000000 4 O 2.845866 4.923740 4.201597 0.000000 5 H 3.744502 5.126937 4.313144 0.981535 0.000000 6 N 7.596787 7.041614 4.061666 4.797159 4.075623 7 N 5.585355 6.055310 4.040847 2.739850 1.910382 8 N 5.634126 6.204277 2.977284 2.938872 2.485827 9 N 2.562885 5.662756 5.325686 4.204150 5.167987 10 N 9.352176 11.780858 12.254492 11.749492 12.726774 11 C 6.837269 6.570003 4.512819 4.002303 3.132780 12 C 6.900951 6.794334 3.014705 4.231914 3.728368 13 C 4.671494 6.139885 2.757954 2.414676 2.476542 14 C 3.356387 4.910932 2.959367 1.379088 1.913835 15 C 3.719727 3.692190 2.415596 2.485967 2.958856 16 C 3.617556 2.337401 3.602837 2.807135 3.190253 17 C 4.739096 1.344647 3.988961 4.125437 4.396747 18 C 5.669054 2.401964 3.558819 5.043819 5.341546 19 C 5.855317 3.583225 2.339829 4.857229 5.126072 20 C 5.130134 4.058354 1.353602 3.791069 4.065863 21 C 2.869496 4.873886 3.238226 2.400704 3.214717 22 C 1.743803 5.046016 4.663237 2.909005 3.875533 23 C 1.714972 6.074394 7.058843 4.514526 5.441508 24 C 2.543193 6.206874 6.650212 4.946347 5.920680 25 C 3.989222 7.223616 7.696384 6.400981 7.377687 26 C 4.705710 8.068559 9.029866 7.372753 8.335961 27 C 6.079569 9.154528 10.069618 8.703398 9.673073 28 C 6.767537 9.480118 9.958329 9.170691 10.148292 29 C 6.299397 8.779586 8.772950 8.418662 9.386738 30 C 4.984027 7.641637 7.563913 7.034993 8.002540 31 C 8.197075 10.736688 11.212866 10.596762 11.574231 32 H 7.352394 6.862013 5.487183 4.584140 3.633258 33 H 7.406473 7.252855 2.737461 4.923410 4.573377 34 H 3.017629 2.587234 4.482348 2.439891 2.839521 35 H 6.318977 2.661235 4.490208 6.026297 6.368699 36 H 3.733844 5.619416 3.028986 3.327192 4.060501 37 H 2.444683 6.689592 8.096035 5.282430 6.154307 38 H 4.431528 8.051666 9.368716 7.234341 8.165405 39 H 6.775469 9.895816 11.082343 9.497828 10.454986 40 H 7.123144 9.273164 8.913311 9.030830 9.981005 41 H 4.918527 7.250544 6.642588 6.581298 7.521460 42 H 5.267522 6.497719 2.223935 3.351864 3.512620 43 H 4.666347 6.967059 3.798575 2.601304 2.690479 6 7 8 9 10 6 N 0.000000 7 N 2.247640 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197834 6.630638 6.149572 0.000000 10 N 15.698878 14.237264 13.664997 7.611655 0.000000 11 C 1.353761 1.319045 2.091557 7.830977 15.431859 12 C 1.321300 2.197955 1.339581 7.200866 14.602686 13 C 3.608950 2.433210 1.453654 4.892216 12.323638 14 C 4.483194 2.890362 2.442523 3.774905 11.368316 15 C 4.964630 3.795952 3.315071 3.604323 10.971906 16 C 5.587266 4.289883 4.231848 4.024683 11.128772 17 C 6.168356 5.236113 5.156134 4.838967 11.391424 18 C 6.432207 5.899456 5.522284 5.126722 11.274974 19 C 5.688584 5.399936 4.754806 5.073094 11.463767 20 C 4.802647 4.316108 3.553930 4.522374 11.463244 21 C 5.793017 4.353304 3.768812 2.409290 9.945568 22 C 7.090687 5.402220 5.044678 1.299104 8.870258 23 C 9.187259 7.247394 7.169108 2.303198 7.766204 24 C 9.310094 7.570345 7.251757 1.377652 6.860301 25 C 10.641157 8.983551 8.579164 2.458618 5.385856 26 C 11.817334 10.044931 9.752027 3.743088 4.826390 27 C 13.052263 11.344968 10.983818 4.878465 3.505830 28 C 13.232907 11.694427 11.182818 5.072183 2.591206 29 C 12.202560 10.805769 10.184539 4.219944 3.506286 30 C 10.875442 9.433808 8.845841 2.835791 4.827462 31 C 14.591928 13.099004 12.550731 6.472171 1.157523 32 H 2.150516 2.099985 3.132927 8.589241 16.196313 33 H 2.149183 3.226975 2.128953 7.345712 14.520868 34 H 5.902426 4.280914 4.497675 4.101865 11.203510 35 H 7.464313 6.980964 6.605592 5.585806 11.055525 36 H 6.046552 4.896470 4.044340 2.566718 9.704548 37 H 10.040466 8.017355 8.055464 3.346267 7.734423 38 H 11.857248 9.960681 9.809639 4.102906 5.626906 39 H 13.960173 12.182590 11.890649 5.843230 3.488301 40 H 12.521755 11.278969 10.552443 4.848542 3.489130 41 H 10.100666 8.806580 8.111357 2.457392 5.644128 42 H 3.934455 3.309116 2.068717 4.954266 12.123389 43 H 4.151329 2.778056 2.083238 5.079063 12.379983 11 12 13 14 15 11 C 0.000000 12 C 2.092868 0.000000 13 C 3.481925 2.538638 0.000000 14 C 4.070894 3.611970 1.516217 0.000000 15 C 4.720516 4.144207 2.695932 1.567988 0.000000 16 C 5.116265 5.057301 3.898175 2.589651 1.478398 17 C 5.834393 5.739437 4.984149 3.819867 2.449524 18 C 6.397190 5.871648 5.300955 4.368273 2.816590 19 C 5.874408 4.961565 4.502954 3.884553 2.437623 20 C 4.942445 3.921750 3.176037 2.672441 1.468761 21 C 5.500301 4.800115 2.594261 1.467373 1.580378 22 C 6.623020 6.176998 3.871085 2.617121 2.687374 23 C 8.502912 8.397725 6.064533 4.789395 4.902354 24 C 8.808772 8.382789 6.024599 4.833291 4.740813 25 C 10.211178 9.655200 7.301358 6.185115 5.972723 26 C 11.292237 10.882416 8.499338 7.339253 7.181466 27 C 12.584899 12.072711 9.697253 8.585146 8.355029 28 C 12.902933 12.175650 9.859260 8.844172 8.507636 29 C 11.977595 11.100277 8.855130 7.920850 7.522620 30 C 10.613666 9.797229 7.528486 6.552871 6.197471 31 C 14.299395 13.510962 11.215713 10.236606 9.863027 32 H 1.080589 3.137188 4.464565 4.892117 5.500408 33 H 3.150955 1.079889 2.879947 4.054609 4.431463 34 H 5.195480 5.483815 4.174842 2.766730 2.218504 35 H 7.453090 6.918740 6.345326 5.377946 3.813679 36 H 5.973242 4.902670 2.750858 2.174934 2.208849 37 H 9.268182 9.315228 7.001966 5.728549 5.882072 38 H 11.217608 11.003661 8.618528 7.404145 7.350167 39 H 13.432604 13.013944 10.621270 9.482136 9.287291 40 H 12.407920 11.373739 9.223800 8.393313 7.924198 41 H 9.942465 8.981393 6.797608 5.919200 5.502429 42 H 4.148707 2.668298 1.085134 2.174779 2.907753 43 H 3.892963 3.180768 1.092710 2.117057 3.557952 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446139 0.000000 19 C 2.772569 2.378441 1.349007 0.000000 20 C 2.436825 2.723939 2.345385 1.333447 0.000000 21 C 2.638998 3.743000 4.083574 3.662203 2.647697 22 C 3.118528 4.179460 4.711566 4.633956 3.879998 23 C 4.785114 5.670622 6.419900 6.697486 6.157721 24 C 4.862011 5.630227 6.080627 6.236758 5.774413 25 C 6.107248 6.701694 6.966553 7.141341 6.828257 26 C 7.155040 7.721577 8.096394 8.395879 8.118231 27 C 8.360004 8.825268 9.067564 9.361623 9.174546 28 C 8.658046 9.038388 9.058789 9.245233 9.130468 29 C 7.822411 8.191377 8.070354 8.128000 8.011271 30 C 6.521000 6.991024 6.966508 7.000607 6.782272 31 C 10.017514 10.326162 10.263235 10.451502 10.406033 32 H 5.663710 6.312845 7.000907 6.629882 5.798584 33 H 5.513502 6.102910 5.986070 4.898944 3.914049 34 H 1.081343 2.108003 3.394888 3.853744 3.427201 35 H 3.307614 2.181853 1.088657 2.160202 3.324108 36 H 3.477844 4.397173 4.403697 3.725841 2.718622 37 H 5.620940 6.456284 7.292704 7.671465 7.171162 38 H 7.190206 7.817364 8.373682 8.754121 8.426324 39 H 9.207145 9.664623 9.977632 10.338995 10.161323 40 H 8.326434 8.617290 8.319611 8.282211 8.231910 41 H 5.995358 6.454756 6.287327 6.171889 5.937089 42 H 4.304650 5.236398 5.258222 4.251644 2.951457 43 H 4.680546 5.870339 6.284347 5.535389 4.205933 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890044 2.424743 0.000000 24 C 3.615455 2.219635 1.365236 0.000000 25 C 4.864287 3.588322 2.539043 1.474583 0.000000 26 C 6.102825 4.727185 3.023627 2.507569 1.399437 27 C 7.283178 5.975519 4.406000 3.776839 2.419855 28 C 7.447337 6.306966 5.211375 4.269112 2.794651 29 C 6.478525 5.512633 4.953628 3.762258 2.420058 30 C 5.120029 4.128585 3.772886 2.484438 1.398628 31 C 8.822947 7.722899 6.621442 5.702783 4.228333 32 H 6.331521 7.342504 9.050890 9.478834 10.911696 33 H 5.010672 6.458471 8.786984 8.609248 9.786021 34 H 2.952385 3.073168 4.322044 4.697057 6.031773 35 H 4.930193 5.374231 6.847988 6.425723 7.132440 36 H 1.084757 2.125568 4.475300 3.907855 4.939755 37 H 4.931711 3.482990 1.079533 2.208829 2.944551 38 H 6.307001 4.852673 2.724093 2.737089 2.160561 39 H 8.228583 6.869502 5.064285 4.650166 3.402000 40 H 6.932062 6.144215 5.894672 4.629252 3.402384 41 H 4.457880 3.726131 4.039133 2.673899 2.143534 42 H 2.759949 4.148506 6.475222 6.207031 7.351425 43 H 3.058084 4.073736 6.035758 6.087748 7.361572 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783512 2.421100 1.397461 0.000000 30 C 2.409040 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433682 2.452539 3.717617 32 H 11.926162 13.247704 13.643731 12.776344 11.401920 33 H 11.074091 12.194440 12.175048 11.023356 9.775612 34 H 6.937210 8.214172 8.682703 7.986751 6.666597 35 H 8.197699 9.056090 8.980163 8.023852 7.045988 36 H 6.270640 7.329694 7.304781 6.205606 4.916456 37 H 2.911668 4.247245 5.289123 5.314836 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397529 39 H 2.144392 1.083716 2.155258 3.402930 3.867032 40 H 3.867357 3.403055 2.154160 1.083850 2.145715 41 H 3.387015 3.865789 3.390333 2.143752 1.082517 42 H 8.631869 9.740220 9.747607 8.640831 7.374813 43 H 8.487600 9.693472 9.917345 8.980552 7.666679 31 32 33 34 35 31 C 0.000000 32 H 15.054405 0.000000 33 H 13.461840 4.166398 0.000000 34 H 10.072991 5.610094 6.085626 0.000000 35 H 10.098954 8.022971 6.978698 4.187787 0.000000 36 H 8.618852 6.900894 4.882253 3.961427 5.184901 37 H 6.628399 9.737022 9.759614 5.032265 7.665635 38 H 4.579111 11.772896 11.295668 6.812757 8.525710 39 H 2.673605 14.052543 13.176697 8.981708 9.941120 40 H 2.673769 13.255202 11.196405 8.609992 8.217609 41 H 4.593547 10.782933 8.885394 6.287575 6.416657 42 H 11.050142 5.198663 2.576493 4.789630 6.248943 43 H 11.272789 4.796766 3.545941 4.768898 7.313937 36 37 38 39 40 36 H 0.000000 37 H 5.545745 0.000000 38 H 6.633989 2.243060 0.000000 39 H 8.333260 4.693605 2.450813 0.000000 40 H 6.514224 6.336646 4.950914 4.297952 0.000000 41 H 4.097772 4.789948 4.289929 4.949504 2.475368 42 H 2.495269 7.476718 8.882187 10.717123 8.887365 43 H 3.194476 6.906369 8.551296 10.577997 9.394810 41 42 43 41 H 0.000000 42 H 6.536377 0.000000 43 H 7.010421 1.774698 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): 0.3202117 0.0637648 0.0616382 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 2859.4096034350 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000120 0.000099 -0.000066 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2642. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2157 428. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2642. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1211 319. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 A.U. after 5 cycles NFock= 5 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 -0.000000860 0.000000527 -0.000000373 2 9 0.000000627 0.000002042 -0.000000502 3 9 0.000001336 -0.000000143 0.000000583 4 8 -0.000000734 0.000000171 0.000000285 5 1 -0.000000298 0.000000133 -0.000000371 6 7 0.000000835 -0.000000414 0.000000882 7 7 0.000000062 -0.000000087 -0.000000217 8 7 0.000000409 -0.000000350 0.000000378 9 7 -0.000000114 -0.000000208 -0.000000262 10 7 -0.000000904 -0.000000097 0.000000856 11 6 0.000000238 -0.000000087 -0.000000266 12 6 0.000001031 -0.000000009 0.000000607 13 6 0.000000603 -0.000000644 0.000000592 14 6 -0.000000034 -0.000000277 0.000000089 15 6 0.000000571 0.000000165 -0.000000126 16 6 0.000000436 0.000000706 -0.000000231 17 6 0.000000686 0.000001429 -0.000000077 18 6 0.000001093 0.000001240 0.000000158 19 6 0.000001392 0.000000793 0.000000516 20 6 0.000001368 0.000000141 0.000000434 21 6 0.000000016 -0.000000208 0.000000256 22 6 -0.000000173 0.000000033 -0.000000433 23 6 -0.000001444 -0.000000290 -0.000000302 24 6 -0.000000774 -0.000000349 -0.000000309 25 6 -0.000000817 -0.000000441 -0.000000219 26 6 -0.000001346 -0.000000266 -0.000000176 27 6 -0.000001187 -0.000000611 -0.000000812 28 6 -0.000000559 -0.000000233 -0.000000337 29 6 -0.000000079 -0.000000604 -0.000000222 30 6 -0.000000137 0.000000203 0.000000295 31 6 -0.000000482 -0.000000961 -0.000000915 32 1 0.000000197 0.000000302 -0.000000004 33 1 0.000001288 -0.000000699 0.000000814 34 1 -0.000000039 0.000001021 -0.000000399 35 1 0.000001489 0.000001561 0.000000039 36 1 0.000000388 -0.000000704 0.000000330 37 1 -0.000001596 0.000000177 -0.000000759 38 1 -0.000001578 0.000000076 -0.000000736 39 1 -0.000001565 -0.000000197 -0.000000689 40 1 0.000000208 -0.000000568 0.000000308 41 1 0.000000085 -0.000000508 0.000000377 42 1 0.000000643 -0.000000914 0.000000601 43 1 -0.000000283 -0.000000852 0.000000335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002042 RMS 0.000000686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001077 RMS 0.000000146 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 25 26 27 28 39 65 DE= 5.96D-11 DEPred=-3.60D-11 R=-1.65D+00 Trust test=-1.65D+00 RLast= 3.69D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 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 1 0 1 0 Eigenvalues --- 0.00067 0.00183 0.00219 0.00331 0.00878 Eigenvalues --- 0.01174 0.01464 0.01543 0.01623 0.01832 Eigenvalues --- 0.01868 0.01951 0.02006 0.02036 0.02100 Eigenvalues --- 0.02126 0.02157 0.02170 0.02189 0.02218 Eigenvalues --- 0.02232 0.02238 0.02278 0.02331 0.02390 Eigenvalues --- 0.02462 0.02550 0.02593 0.02648 0.02763 Eigenvalues --- 0.03111 0.03805 0.04238 0.05314 0.05602 Eigenvalues --- 0.05826 0.05871 0.06559 0.06682 0.07496 Eigenvalues --- 0.07647 0.08469 0.09116 0.09981 0.12417 Eigenvalues --- 0.13064 0.13950 0.15721 0.15880 0.15947 Eigenvalues --- 0.15974 0.15999 0.16003 0.16016 0.16124 Eigenvalues --- 0.16538 0.17783 0.19912 0.20291 0.21343 Eigenvalues --- 0.22010 0.22412 0.22890 0.22928 0.23994 Eigenvalues --- 0.24072 0.24264 0.24422 0.24668 0.24987 Eigenvalues --- 0.25161 0.25831 0.26124 0.26894 0.28215 Eigenvalues --- 0.29318 0.29674 0.30748 0.31949 0.32230 Eigenvalues --- 0.33107 0.34039 0.34403 0.34902 0.35048 Eigenvalues --- 0.35134 0.35315 0.35383 0.35439 0.35474 Eigenvalues --- 0.35496 0.35612 0.35707 0.35838 0.35911 Eigenvalues --- 0.36014 0.36228 0.36787 0.40479 0.42253 Eigenvalues --- 0.42754 0.43141 0.43643 0.46036 0.46405 Eigenvalues --- 0.46881 0.47868 0.48197 0.49106 0.49760 Eigenvalues --- 0.50616 0.51713 0.51907 0.53176 0.53838 Eigenvalues --- 0.54338 0.56159 0.57092 0.58914 0.60686 Eigenvalues --- 0.64983 0.67401 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-1.31567641D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46383 0.53617 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005601 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 -0.00000 -0.00000 -0.00000 3.29531 R2 3.24083 0.00000 0.00000 0.00000 0.00000 3.24083 R3 2.54102 -0.00000 -0.00000 -0.00000 -0.00000 2.54101 R4 2.55794 0.00000 -0.00000 -0.00000 -0.00000 2.55794 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60610 -0.00000 0.00000 0.00000 0.00000 2.60610 R7 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R8 2.49689 0.00000 -0.00000 -0.00000 -0.00000 2.49689 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 -0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53144 0.00000 0.00000 0.00000 0.00000 2.53144 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 -0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60338 0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05061 -0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06492 -0.00000 -0.00000 -0.00000 -0.00000 2.06492 R21 2.96307 -0.00000 -0.00000 -0.00000 -0.00001 2.96306 R22 2.77293 -0.00000 0.00000 0.00000 0.00000 2.77293 R23 2.79377 0.00000 0.00000 0.00000 0.00000 2.79377 R24 2.77556 -0.00000 0.00000 -0.00000 0.00000 2.77556 R25 2.98648 -0.00000 0.00000 0.00000 0.00000 2.98648 R26 2.54024 0.00000 -0.00000 0.00000 -0.00000 2.54024 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73281 -0.00000 0.00000 0.00000 0.00000 2.73281 R29 2.54925 0.00000 -0.00000 -0.00000 -0.00000 2.54925 R30 2.05726 0.00000 -0.00000 0.00000 -0.00000 2.05726 R31 2.51985 0.00000 -0.00000 -0.00000 -0.00000 2.51985 R32 2.79168 -0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 -0.00000 0.00000 -0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R41 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70927 0.00000 0.00000 -0.00000 0.00000 2.70927 R45 2.61590 -0.00000 -0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 0.00000 0.00000 0.00000 0.00000 1.79678 A4 1.79616 0.00000 0.00000 0.00000 0.00000 1.79616 A5 1.90786 -0.00000 -0.00000 -0.00000 -0.00000 1.90786 A6 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28028 -0.00000 -0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A9 1.99789 -0.00000 -0.00000 -0.00000 -0.00000 1.99789 A10 2.15941 0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12589 0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 -0.00000 -0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 0.00000 -0.00000 0.00000 0.00000 2.21201 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93105 0.00000 0.00000 0.00000 0.00000 1.93105 A16 1.88965 -0.00000 -0.00000 -0.00000 -0.00000 1.88965 A17 1.90190 0.00000 0.00000 0.00000 0.00000 1.90190 A18 1.96152 0.00000 -0.00000 -0.00000 -0.00000 1.96151 A19 1.87389 -0.00000 -0.00000 -0.00000 -0.00000 1.87389 A20 1.90506 0.00000 -0.00000 -0.00000 -0.00000 1.90506 A21 1.97114 0.00000 0.00000 0.00000 0.00000 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2.12019 A59 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07433 0.00000 0.00000 0.00000 0.00000 2.07433 A61 2.10874 -0.00000 -0.00000 -0.00000 -0.00000 2.10874 A62 2.10157 0.00000 0.00000 0.00000 0.00000 2.10157 A63 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 A64 2.09030 -0.00000 -0.00000 -0.00000 -0.00000 2.09030 A65 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A66 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A67 2.09399 0.00000 0.00000 0.00000 0.00000 2.09399 A68 2.09391 -0.00000 -0.00000 -0.00000 -0.00000 2.09391 A69 2.09529 -0.00000 -0.00000 -0.00000 -0.00000 2.09528 A70 2.09018 -0.00000 -0.00000 -0.00000 -0.00000 2.09018 A71 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A72 2.09932 -0.00000 0.00000 -0.00000 -0.00000 2.09932 A73 2.10883 -0.00000 -0.00000 -0.00000 -0.00000 2.10883 A74 2.07645 0.00000 -0.00000 0.00000 0.00000 2.07645 A75 2.09791 -0.00000 0.00000 -0.00000 0.00000 2.09791 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14156 A77 3.14184 -0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00920 0.00000 0.00000 0.00000 0.00000 0.00921 D2 3.12518 0.00000 0.00000 0.00000 0.00000 3.12518 D3 -0.00784 -0.00000 0.00000 -0.00000 -0.00000 -0.00784 D4 3.14002 -0.00000 0.00001 -0.00000 0.00001 3.14003 D5 -0.81323 -0.00000 -0.00001 -0.00000 -0.00001 -0.81323 D6 1.73357 0.00000 -0.00000 0.00000 -0.00000 1.73356 D7 2.95456 -0.00000 -0.00000 0.00000 -0.00000 2.95456 D8 -0.00820 -0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D9 3.13399 -0.00000 0.00000 0.00000 0.00000 3.13399 D10 0.00769 0.00000 -0.00000 0.00000 -0.00000 0.00769 D11 -3.13186 -0.00000 -0.00000 -0.00000 -0.00000 -3.13187 D12 -0.00009 0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D13 3.12650 0.00000 0.00000 0.00000 0.00000 3.12650 D14 0.00525 0.00000 0.00000 0.00000 0.00000 0.00525 D15 -3.13693 -0.00000 0.00000 -0.00000 0.00000 -3.13693 D16 -0.00506 -0.00000 0.00000 0.00000 0.00000 -0.00506 D17 3.13459 0.00000 0.00000 0.00000 0.00000 3.13459 D18 -3.12953 -0.00000 -0.00000 -0.00000 -0.00000 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D37 2.85982 0.00000 -0.00000 -0.00000 -0.00000 2.85981 D38 1.55126 -0.00000 -0.00000 -0.00000 -0.00001 1.55126 D39 -0.03817 -0.00000 0.00000 0.00000 0.00000 -0.03816 D40 -2.56369 -0.00000 -0.00000 -0.00000 -0.00000 -2.56369 D41 2.45034 0.00000 0.00000 0.00000 0.00001 2.45034 D42 -0.07518 0.00000 0.00000 -0.00000 0.00000 -0.07518 D43 0.10051 -0.00000 -0.00000 -0.00000 -0.00000 0.10051 D44 2.67380 0.00000 -0.00000 -0.00000 -0.00000 2.67380 D45 -2.36170 -0.00000 0.00000 -0.00000 -0.00000 -2.36170 D46 0.21158 0.00000 -0.00000 -0.00000 -0.00000 0.21158 D47 -2.85273 -0.00000 -0.00001 -0.00001 -0.00002 -2.85275 D48 0.30330 -0.00000 -0.00001 -0.00000 -0.00001 0.30328 D49 -0.25740 -0.00000 -0.00001 -0.00000 -0.00001 -0.25741 D50 2.89863 -0.00000 -0.00001 -0.00000 -0.00001 2.89862 D51 2.32170 -0.00000 -0.00001 -0.00001 -0.00002 2.32168 D52 -0.80545 0.00000 -0.00001 -0.00000 -0.00002 -0.80547 D53 0.03068 0.00000 0.00002 0.00001 0.00002 0.03070 D54 3.04227 0.00000 0.00001 0.00001 0.00002 3.04229 D55 -2.52083 0.00000 0.00001 0.00000 0.00002 -2.52082 D56 0.49077 0.00000 0.00001 0.00000 0.00001 0.49078 D57 1.19134 0.00000 0.00002 0.00001 0.00003 1.19137 D58 -2.08024 0.00000 0.00001 0.00001 0.00002 -2.08022 D59 -0.21489 0.00000 0.00001 0.00000 0.00001 -0.21488 D60 -2.56672 -0.00000 0.00000 0.00000 0.00000 -2.56671 D61 2.31336 0.00000 -0.00000 -0.00000 -0.00000 2.31336 D62 -0.03847 -0.00000 -0.00000 -0.00000 -0.00000 -0.03848 D63 3.13313 -0.00000 0.00000 0.00000 0.00000 3.13313 D64 -0.20401 -0.00000 0.00000 0.00000 0.00000 -0.20401 D65 -0.02304 -0.00000 -0.00000 -0.00000 -0.00000 -0.02304 D66 2.92300 -0.00000 0.00000 0.00000 0.00000 2.92301 D67 -2.84901 0.00000 0.00000 0.00000 0.00000 -2.84901 D68 0.46868 -0.00000 0.00000 0.00000 0.00000 0.46869 D69 0.48420 -0.00000 0.00000 -0.00000 0.00000 0.48420 D70 -2.48129 -0.00000 0.00000 -0.00000 0.00000 -2.48129 D71 -0.25702 0.00000 -0.00000 0.00000 0.00000 -0.25702 D72 2.69608 0.00000 -0.00000 0.00000 0.00000 2.69608 D73 2.76702 -0.00000 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0.00000 -0.00000 0.00000 -0.00000 0.00010 D92 -3.14131 -0.00000 -0.00001 0.00000 -0.00001 -3.14132 D93 -3.14144 -0.00000 0.00000 -0.00000 0.00000 -3.14144 D94 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 D95 0.00014 -0.00000 0.00000 -0.00000 0.00000 0.00014 D96 -3.14152 -0.00000 0.00000 -0.00000 0.00000 -3.14151 D97 -0.00023 -0.00000 0.00000 -0.00000 0.00000 -0.00023 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14119 0.00000 0.00001 -0.00000 0.00001 3.14120 D100 -0.00027 0.00000 0.00001 -0.00000 0.00001 -0.00026 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 0.00000 0.00000 -3.14127 D103 3.14158 0.00000 0.00000 -0.00000 0.00000 3.14158 D104 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D105 0.00013 0.00000 -0.00000 0.00000 -0.00000 0.00013 D106 3.14158 0.00000 -0.00000 0.00000 -0.00000 3.14157 D107 3.14151 0.00000 -0.00000 0.00000 -0.00000 3.14151 D108 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00025 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000307 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-3.784113D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732976 5.276217 7.319062 2 9 0 -1.124200 7.878448 3.771778 3 9 0 3.834175 9.718471 3.960938 4 8 0 3.139125 5.677426 4.877604 5 1 0 3.376310 5.429706 3.957937 6 7 0 5.318604 7.406518 0.969548 7 7 0 4.495089 6.001963 2.519041 8 7 0 4.997053 7.113087 3.110131 9 7 0 2.016964 7.547539 8.471807 10 7 0 -0.448131 9.374175 15.437724 11 6 0 4.708250 6.228158 1.237137 12 6 0 5.478253 7.936419 2.169361 13 6 0 4.934061 7.260074 4.554963 14 6 0 3.530425 6.987299 5.059260 15 6 0 2.380816 8.044523 4.920498 16 6 0 1.044594 7.520288 4.566446 17 6 0 0.090873 8.347855 4.105439 18 6 0 0.283488 9.778385 4.193782 19 6 0 1.558961 10.217545 4.182579 20 6 0 2.589616 9.395881 4.384313 21 6 0 3.039585 7.615149 6.291358 22 6 0 2.290478 6.927909 7.363241 23 6 0 1.089993 5.482135 8.895545 24 6 0 1.333193 6.743669 9.357343 25 6 0 0.942602 7.293538 10.668631 26 6 0 0.246701 6.522407 11.606449 27 6 0 -0.113114 7.052093 12.832623 28 6 0 0.221102 8.374172 13.142845 29 6 0 0.916022 9.154789 12.215148 30 6 0 1.270710 8.614345 10.991081 31 6 0 -0.149277 8.927521 14.412518 32 1 0 4.413396 5.519008 0.476979 33 1 0 5.925080 8.892310 2.399093 34 1 0 0.837678 6.466706 4.694712 35 1 0 -0.579307 10.398621 4.430563 36 1 0 3.646645 8.420306 6.691229 37 1 0 0.580401 4.667293 9.387216 38 1 0 -0.020143 5.496140 11.383128 39 1 0 -0.652005 6.446621 13.551957 40 1 0 1.174881 10.179377 12.455862 41 1 0 1.808934 9.212639 10.267064 42 1 0 5.278742 8.256686 4.810844 43 1 0 5.595400 6.522586 5.016221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245788 0.000000 3 F 5.951945 5.292160 0.000000 4 O 2.845863 4.923748 4.201597 0.000000 5 H 3.744499 5.126947 4.313137 0.981535 0.000000 6 N 7.596791 7.041657 4.061658 4.797165 4.075629 7 N 5.585354 6.055324 4.040830 2.739851 1.910383 8 N 5.634127 6.204297 2.977277 2.938874 2.485830 9 N 2.562884 5.662745 5.325705 4.204148 5.167985 10 N 9.352174 11.780856 12.254522 11.749489 12.726772 11 C 6.837270 6.570033 4.512802 4.002307 3.132784 12 C 6.900956 6.794372 3.014705 4.231920 3.728374 13 C 4.671496 6.139894 2.757957 2.414678 2.476544 14 C 3.356387 4.910936 2.959370 1.379088 1.913834 15 C 3.719721 3.692192 2.415597 2.485965 2.958851 16 C 3.617543 2.337401 3.602834 2.807137 3.190253 17 C 4.739075 1.344647 3.988957 4.125442 4.396754 18 C 5.669031 2.401964 3.558818 5.043822 5.341552 19 C 5.855299 3.583223 2.339829 4.857228 5.126073 20 C 5.130128 4.058354 1.353602 3.791069 4.065861 21 C 2.869496 4.873881 3.238239 2.400704 3.214716 22 C 1.743802 5.046004 4.663250 2.909003 3.875531 23 C 1.714972 6.074369 7.058855 4.514524 5.441505 24 C 2.543193 6.206854 6.650229 4.946344 5.920677 25 C 3.989221 7.223598 7.696405 6.400978 7.377684 26 C 4.705708 8.068475 9.029875 7.372751 8.335958 27 C 6.079567 9.154456 10.069631 8.703395 9.673070 28 C 6.767535 9.480109 9.958356 9.170687 10.148289 29 C 6.299396 8.779639 8.772990 8.418657 9.386736 30 C 4.984026 7.641694 7.563952 7.034989 8.002538 31 C 8.197073 10.736684 11.212895 10.596758 11.574228 32 H 7.352394 6.862043 5.487162 4.584143 3.633261 33 H 7.406481 7.252898 2.737478 4.923418 4.573384 34 H 3.017621 2.587236 4.482342 2.439891 2.839518 35 H 6.318948 2.661236 4.490209 6.026298 6.368704 36 H 3.733845 5.619410 3.029008 3.327192 4.060500 37 H 2.444684 6.689569 8.096045 5.282427 6.154304 38 H 4.431526 8.051521 9.368712 7.234340 8.165401 39 H 6.775467 9.895706 11.082349 9.497827 10.454983 40 H 7.123143 9.273261 8.913362 9.030826 9.981002 41 H 4.918526 7.250661 6.642642 6.581293 7.521458 42 H 5.267524 6.497722 2.223944 3.351865 3.512621 43 H 4.666351 6.967067 3.798580 2.601307 2.690485 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197841 6.630636 6.149573 0.000000 10 N 15.698886 14.237261 13.664995 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830979 15.431862 12 C 1.321300 2.197955 1.339581 7.200873 14.602693 13 C 3.608950 2.433212 1.453655 4.892214 12.323632 14 C 4.483199 2.890359 2.442524 3.774905 11.368316 15 C 4.964640 3.795945 3.315071 3.604327 10.971917 16 C 5.587287 4.289882 4.231855 4.024684 11.128783 17 C 6.168394 5.236122 5.156151 4.838956 11.391425 18 C 6.432249 5.899466 5.522301 5.126705 11.274968 19 C 5.688616 5.399939 4.754817 5.073083 11.463768 20 C 4.802661 4.316103 3.553933 4.522378 11.463258 21 C 5.793023 4.353302 3.768813 2.409291 9.945569 22 C 7.090692 5.402218 5.044678 1.299104 8.870258 23 C 9.187264 7.247393 7.169110 2.303199 7.766203 24 C 9.310100 7.570342 7.251758 1.377652 6.860300 25 C 10.641164 8.983548 8.579164 2.458619 5.385856 26 C 11.817339 10.044931 9.752034 3.743088 4.826390 27 C 13.052269 11.344967 10.983823 4.878465 3.505831 28 C 13.232915 11.694424 11.182817 5.072183 2.591206 29 C 12.202569 10.805764 10.184532 4.219944 3.506286 30 C 10.875450 9.433802 8.845834 2.835792 4.827462 31 C 14.591936 13.099001 12.550730 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589243 16.196316 33 H 2.149183 3.226976 2.128954 7.345722 14.520879 34 H 5.902439 4.280909 4.497678 4.101873 11.203526 35 H 7.464359 6.980975 6.605609 5.585780 11.055510 36 H 6.046556 4.896468 4.044340 2.566718 9.704547 37 H 10.040471 8.017353 8.055465 3.346268 7.734421 38 H 11.857251 9.960683 9.809651 4.102906 5.626907 39 H 13.960178 12.182591 11.890658 5.843230 3.488303 40 H 12.521765 11.278962 10.552432 4.848543 3.489129 41 H 10.100676 8.806573 8.111344 2.457393 5.644127 42 H 3.934454 3.309116 2.068717 4.954264 12.123384 43 H 4.151326 2.778064 2.083239 5.079056 12.379966 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481926 2.538638 0.000000 14 C 4.070895 3.611977 1.516217 0.000000 15 C 4.720516 4.144219 2.695929 1.567985 0.000000 16 C 5.116275 5.057322 3.898178 2.589652 1.478399 17 C 5.834418 5.739471 4.984155 3.819869 2.449524 18 C 6.397216 5.871686 5.300959 4.368273 2.816590 19 C 5.874424 4.961596 4.502955 3.884550 2.437621 20 C 4.942448 3.921767 3.176037 2.672441 1.468761 21 C 5.500303 4.800122 2.594260 1.467373 1.580378 22 C 6.623022 6.177004 3.871083 2.617121 2.687374 23 C 8.502914 8.397731 6.064534 4.789396 4.902352 24 C 8.808774 8.382795 6.024597 4.833291 4.740815 25 C 10.211181 9.655206 7.301356 6.185115 5.972727 26 C 11.292238 10.882426 8.499350 7.339254 7.181451 27 C 12.584900 12.072720 9.697262 8.585147 8.355018 28 C 12.902936 12.175656 9.859255 8.844172 8.507645 29 C 11.977599 11.100280 8.855113 7.920849 7.522648 30 C 10.613670 9.797232 7.528467 6.552869 6.197501 31 C 14.299398 13.510968 11.215707 10.236606 9.863037 32 H 1.080589 3.137188 4.464567 4.892118 5.500406 33 H 3.150956 1.079889 2.879946 4.054618 4.431482 34 H 5.195484 5.483829 4.174843 2.766731 2.218504 35 H 7.453119 6.918779 6.345327 5.377943 3.813678 36 H 5.973243 4.902675 2.750856 2.174934 2.208851 37 H 9.268184 9.315233 7.001967 5.728549 5.882071 38 H 11.217606 11.003673 8.618552 7.404147 7.350133 39 H 13.432603 13.013955 10.621286 9.482138 9.287269 40 H 12.407926 11.373741 9.223772 8.393311 7.924241 41 H 9.942471 8.981393 6.797575 5.919197 5.502482 42 H 4.148707 2.668297 1.085134 2.174779 2.907750 43 H 3.892967 3.180763 1.092710 2.117057 3.557949 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446140 0.000000 19 C 2.772566 2.378440 1.349006 0.000000 20 C 2.436825 2.723940 2.345387 1.333447 0.000000 21 C 2.638997 3.742994 4.083563 3.662193 2.647697 22 C 3.118525 4.179447 4.711548 4.633943 3.879997 23 C 4.785105 5.670601 6.419875 6.697469 6.157718 24 C 4.862007 5.630210 6.080604 6.236743 5.774414 25 C 6.107248 6.701680 6.966532 7.141329 6.828262 26 C 7.155001 7.721509 8.096319 8.395827 8.118212 27 C 8.359974 8.825211 9.067499 9.361580 9.174532 28 C 8.658052 9.038383 9.058777 9.245228 9.130478 29 C 7.822453 8.191423 8.070396 8.128037 8.011306 30 C 6.521045 6.991073 6.966554 7.000646 6.782308 31 C 10.017523 10.326159 10.263227 10.451501 10.406046 32 H 5.663717 6.312867 7.000932 6.629897 5.798584 33 H 5.513530 6.102951 5.986117 4.898987 3.914077 34 H 1.081342 2.108004 3.394889 3.853741 3.427200 35 H 3.307615 2.181854 1.088657 2.160202 3.324109 36 H 3.477844 4.397166 4.403685 3.725831 2.718624 37 H 5.620933 6.456264 7.292680 7.671449 7.171160 38 H 7.190132 7.817248 8.373561 8.754036 8.426283 39 H 9.207095 9.664536 9.977536 10.338930 10.161296 40 H 8.326501 8.617373 8.319697 8.282281 8.231965 41 H 5.995441 6.454859 6.287433 6.171975 5.937154 42 H 4.304651 5.236400 5.258221 4.251641 2.951455 43 H 4.680549 5.870344 6.284348 5.535388 4.205932 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365237 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447337 6.306966 5.211373 4.269112 2.794650 29 C 6.478526 5.512634 4.953627 3.762258 2.420058 30 C 5.120031 4.128586 3.772886 2.484439 1.398628 31 C 8.822947 7.722899 6.621440 5.702782 4.228332 32 H 6.331522 7.342505 9.050891 9.478834 10.911697 33 H 5.010683 6.458480 8.786993 8.609258 9.786032 34 H 2.952388 3.073171 4.322042 4.697060 6.031780 35 H 4.930178 5.374207 6.847953 6.425690 7.132408 36 H 1.084756 2.125568 4.475302 3.907856 4.939755 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737089 2.160561 39 H 8.228583 6.869501 5.064283 4.650165 3.402000 40 H 6.932063 6.144216 5.894671 4.629253 3.402384 41 H 4.457882 3.726133 4.039134 2.673899 2.143534 42 H 2.759948 4.148505 6.475224 6.207030 7.351424 43 H 3.058081 4.073733 6.035759 6.087744 7.361565 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433682 2.452539 3.717616 32 H 11.926159 13.247701 13.643733 12.776351 11.401927 33 H 11.074107 12.194455 12.175058 11.023361 9.775617 34 H 6.937180 8.214151 8.682715 7.986795 6.666644 35 H 8.197602 9.056003 8.980140 8.023895 7.046035 36 H 6.270648 7.329701 7.304781 6.205598 4.916447 37 H 2.911666 4.247242 5.289121 5.314835 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631883 9.740231 9.747603 8.640812 7.374793 43 H 8.487620 9.693485 9.917332 8.980514 7.666639 31 32 33 34 35 31 C 0.000000 32 H 15.054408 0.000000 33 H 13.461851 4.166399 0.000000 34 H 10.073006 5.610095 6.085645 0.000000 35 H 10.098935 8.023000 6.978746 4.187789 0.000000 36 H 8.618851 6.900894 4.882262 3.961430 5.184883 37 H 6.628396 9.737022 9.759623 5.032264 7.665602 38 H 4.579111 11.772887 11.295687 6.812692 8.525559 39 H 2.673605 14.052537 13.176714 8.981667 9.940996 40 H 2.673769 13.255213 11.196408 8.610057 8.217705 41 H 4.593547 10.782944 8.885394 6.287654 6.416774 42 H 11.050138 5.198662 2.576493 4.789630 6.248939 43 H 11.272774 4.796771 3.545932 4.768900 7.313935 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634004 2.243057 0.000000 39 H 8.333271 4.693602 2.450812 0.000000 40 H 6.514211 6.336645 4.950915 4.297953 0.000000 41 H 4.097751 4.789948 4.289929 4.949505 2.475368 42 H 2.495267 7.476719 8.882213 10.717142 8.887335 43 H 3.194470 6.906369 8.551340 10.578025 9.394752 41 42 43 41 H 0.000000 42 H 6.536340 0.000000 43 H 7.010354 1.774698 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): 0.3202115 0.0637647 0.0616382 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 2859.4094528878 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000061 -0.000052 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1676 193. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2333 1819. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000000982 0.000000128 -0.000000500 2 9 0.000000612 0.000001920 -0.000000460 3 9 0.000001274 -0.000000115 0.000000668 4 8 -0.000000430 0.000000023 -0.000000162 5 1 -0.000000401 0.000000058 -0.000000253 6 7 0.000000890 -0.000000148 0.000000464 7 7 0.000000055 -0.000000055 0.000000088 8 7 0.000000423 -0.000000455 0.000000332 9 7 -0.000000258 -0.000000234 -0.000000029 10 7 -0.000000625 -0.000000614 -0.000000191 11 6 0.000000343 0.000000045 0.000000146 12 6 0.000000911 -0.000000421 0.000000651 13 6 0.000000240 -0.000000681 0.000000376 14 6 0.000000082 -0.000000195 0.000000113 15 6 0.000000492 0.000000292 0.000000112 16 6 0.000000369 0.000000883 -0.000000210 17 6 0.000000753 0.000001412 -0.000000177 18 6 0.000001248 0.000001226 0.000000133 19 6 0.000001513 0.000000814 0.000000421 20 6 0.000001212 0.000000282 0.000000398 21 6 0.000000077 -0.000000247 0.000000124 22 6 -0.000000321 -0.000000161 -0.000000133 23 6 -0.000001175 0.000000038 -0.000000569 24 6 -0.000000742 -0.000000131 -0.000000283 25 6 -0.000000715 -0.000000222 -0.000000243 26 6 -0.000001197 -0.000000112 -0.000000509 27 6 -0.000001172 -0.000000243 -0.000000502 28 6 -0.000000676 -0.000000412 -0.000000188 29 6 -0.000000208 -0.000000513 0.000000071 30 6 -0.000000223 -0.000000421 0.000000055 31 6 -0.000000710 -0.000000422 0.000000055 32 1 0.000000191 0.000000319 -0.000000041 33 1 0.000001260 -0.000000661 0.000000836 34 1 -0.000000100 0.000000949 -0.000000420 35 1 0.000001535 0.000001568 0.000000091 36 1 0.000000367 -0.000000553 0.000000393 37 1 -0.000001573 0.000000163 -0.000000809 38 1 -0.000001539 0.000000019 -0.000000740 39 1 -0.000001510 -0.000000138 -0.000000654 40 1 0.000000133 -0.000000639 0.000000330 41 1 0.000000099 -0.000000488 0.000000245 42 1 0.000000610 -0.000000846 0.000000625 43 1 -0.000000133 -0.000001012 0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001920 RMS 0.000000651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000024 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 25 26 28 39 66 DE= -6.73D-11 DEPred=-3.78D-11 R= 1.78D+00 Trust test= 1.78D+00 RLast= 1.98D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 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 1 0 1 0 Eigenvalues --- 0.00031 0.00195 0.00236 0.00334 0.00919 Eigenvalues --- 0.01213 0.01460 0.01540 0.01627 0.01832 Eigenvalues --- 0.01866 0.01957 0.02005 0.02033 0.02102 Eigenvalues --- 0.02126 0.02150 0.02170 0.02189 0.02218 Eigenvalues --- 0.02232 0.02238 0.02276 0.02330 0.02389 Eigenvalues --- 0.02468 0.02551 0.02592 0.02639 0.02781 Eigenvalues --- 0.03139 0.03774 0.04234 0.05284 0.05608 Eigenvalues --- 0.05835 0.05876 0.06567 0.06681 0.07526 Eigenvalues --- 0.07733 0.08516 0.09186 0.10051 0.12449 Eigenvalues --- 0.13165 0.14123 0.15683 0.15877 0.15948 Eigenvalues --- 0.15989 0.15999 0.16003 0.16016 0.16146 Eigenvalues --- 0.16509 0.17752 0.20029 0.20317 0.21367 Eigenvalues --- 0.22003 0.22446 0.22884 0.22891 0.23987 Eigenvalues --- 0.24097 0.24259 0.24436 0.24676 0.24987 Eigenvalues --- 0.25172 0.25837 0.26127 0.26985 0.28283 Eigenvalues --- 0.29429 0.29897 0.30963 0.31962 0.32177 Eigenvalues --- 0.33117 0.34149 0.34472 0.34920 0.35065 Eigenvalues --- 0.35174 0.35325 0.35387 0.35432 0.35476 Eigenvalues --- 0.35498 0.35619 0.35732 0.35854 0.35930 Eigenvalues --- 0.36026 0.36258 0.36861 0.40470 0.42264 Eigenvalues --- 0.42761 0.43009 0.43527 0.46041 0.46499 Eigenvalues --- 0.46903 0.47936 0.48175 0.49080 0.49688 Eigenvalues --- 0.50828 0.51914 0.52310 0.53105 0.53700 Eigenvalues --- 0.54748 0.56278 0.57091 0.59082 0.60744 Eigenvalues --- 0.64984 0.67457 1.34183 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-1.16127515D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63233 0.36767 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003003 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 0.00000 3.29531 R2 3.24083 -0.00000 -0.00000 0.00000 0.00000 3.24083 R3 2.54101 0.00000 0.00000 0.00000 0.00000 2.54101 R4 2.55794 -0.00000 0.00000 -0.00000 -0.00000 2.55794 R5 1.85483 0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60610 -0.00000 -0.00000 0.00000 0.00000 2.60610 R7 2.55824 0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 0.00000 0.00000 2.49263 R11 2.53144 -0.00000 -0.00000 -0.00000 -0.00000 2.53144 R12 2.74701 -0.00000 -0.00000 0.00000 0.00000 2.74701 R13 2.45495 0.00000 -0.00000 -0.00000 -0.00000 2.45495 R14 2.60338 0.00000 -0.00000 0.00000 0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 0.00000 -0.00000 2.18740 R16 2.04202 0.00000 0.00000 -0.00000 0.00000 2.04202 R17 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 0.00000 -0.00000 0.00000 -0.00000 2.86524 R19 2.05061 0.00000 -0.00000 0.00000 0.00000 2.05061 R20 2.06492 -0.00000 0.00000 -0.00000 0.00000 2.06492 R21 2.96306 0.00000 0.00000 -0.00000 -0.00000 2.96306 R22 2.77293 0.00000 -0.00000 0.00000 0.00000 2.77293 R23 2.79377 -0.00000 -0.00000 0.00000 0.00000 2.79377 R24 2.77556 0.00000 -0.00000 0.00000 0.00000 2.77556 R25 2.98648 -0.00000 -0.00000 0.00000 -0.00000 2.98648 R26 2.54024 0.00000 0.00000 -0.00000 -0.00000 2.54024 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73281 -0.00000 -0.00000 0.00000 0.00000 2.73281 R29 2.54925 0.00000 0.00000 -0.00000 -0.00000 2.54925 R30 2.05726 -0.00000 0.00000 -0.00000 -0.00000 2.05726 R31 2.51985 0.00000 0.00000 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2.12019 A59 2.08866 0.00000 -0.00000 0.00000 0.00000 2.08866 A60 2.07433 0.00000 -0.00000 0.00000 -0.00000 2.07433 A61 2.10874 0.00000 0.00000 -0.00000 0.00000 2.10874 A62 2.10157 -0.00000 -0.00000 0.00000 -0.00000 2.10157 A63 2.07288 -0.00000 -0.00000 0.00000 -0.00000 2.07288 A64 2.09030 -0.00000 0.00000 -0.00000 0.00000 2.09030 A65 2.09876 0.00000 0.00000 -0.00000 -0.00000 2.09876 A66 2.09412 -0.00000 -0.00000 0.00000 0.00000 2.09412 A67 2.09399 -0.00000 -0.00000 0.00000 -0.00000 2.09399 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09528 0.00000 0.00000 -0.00000 -0.00000 2.09528 A70 2.09018 0.00000 0.00000 -0.00000 0.00000 2.09018 A71 2.09368 -0.00000 -0.00000 0.00000 -0.00000 2.09368 A72 2.09932 0.00000 0.00000 -0.00000 -0.00000 2.09932 A73 2.10883 -0.00000 0.00000 -0.00000 -0.00000 2.10883 A74 2.07645 0.00000 -0.00000 0.00000 0.00000 2.07645 A75 2.09791 0.00000 -0.00000 -0.00000 -0.00000 2.09791 A76 3.14156 0.00000 -0.00000 0.00000 -0.00000 3.14156 A77 3.14184 -0.00000 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3.04230 D55 -2.52082 0.00000 -0.00001 0.00001 0.00001 -2.52081 D56 0.49078 0.00000 -0.00000 0.00001 0.00000 0.49078 D57 1.19137 0.00000 -0.00001 0.00002 0.00001 1.19138 D58 -2.08022 0.00000 -0.00001 0.00001 0.00001 -2.08021 D59 -0.21488 0.00000 -0.00000 0.00001 0.00000 -0.21488 D60 -2.56671 0.00000 -0.00000 0.00000 0.00000 -2.56671 D61 2.31336 0.00000 0.00000 -0.00000 -0.00000 2.31336 D62 -0.03848 0.00000 0.00000 -0.00000 -0.00000 -0.03848 D63 3.13313 0.00000 -0.00000 0.00000 0.00000 3.13313 D64 -0.20401 0.00000 -0.00000 0.00000 0.00000 -0.20400 D65 -0.02304 -0.00000 0.00000 -0.00000 -0.00000 -0.02304 D66 2.92301 -0.00000 -0.00000 0.00000 -0.00000 2.92301 D67 -2.84901 -0.00000 -0.00000 0.00000 0.00000 -2.84901 D68 0.46869 -0.00000 -0.00000 0.00000 0.00000 0.46869 D69 0.48420 0.00000 -0.00000 0.00000 0.00000 0.48420 D70 -2.48129 0.00000 -0.00000 0.00000 0.00000 -2.48129 D71 -0.25702 -0.00000 -0.00000 -0.00000 -0.00000 -0.25702 D72 2.69608 -0.00000 -0.00000 -0.00000 -0.00000 2.69608 D73 2.76701 0.00000 0.00000 -0.00001 -0.00000 2.76701 D74 -0.24008 -0.00000 0.00000 -0.00000 -0.00000 -0.24008 D75 -0.09114 0.00000 0.00000 0.00001 0.00002 -0.09112 D76 3.02335 0.00000 0.00000 0.00001 0.00001 3.02337 D77 1.24785 0.00000 0.00000 0.00001 0.00001 1.24786 D78 -1.92085 0.00000 0.00000 0.00001 0.00001 -1.92084 D79 -2.68774 0.00000 0.00000 0.00001 0.00001 -2.68772 D80 0.42675 0.00000 0.00000 0.00001 0.00001 0.42676 D81 0.00534 -0.00000 0.00000 -0.00000 -0.00000 0.00534 D82 -3.13558 -0.00000 -0.00000 -0.00000 -0.00000 -3.13558 D83 3.13998 0.00000 0.00000 0.00000 0.00000 3.13999 D84 -0.00093 -0.00000 0.00000 -0.00000 0.00000 -0.00093 D85 3.14129 0.00000 0.00003 0.00000 0.00003 3.14132 D86 -0.00032 0.00000 0.00003 0.00000 0.00003 -0.00028 D87 -0.00101 0.00000 0.00003 0.00000 0.00004 -0.00098 D88 3.14057 0.00000 0.00003 0.00000 0.00004 3.14061 D89 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D90 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D91 0.00010 0.00000 0.00000 0.00000 0.00000 0.00011 D92 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D93 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D94 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D95 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D96 -3.14151 0.00000 -0.00000 0.00000 -0.00000 -3.14151 D97 -0.00023 0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14120 0.00000 -0.00000 -0.00000 -0.00000 3.14120 D100 -0.00026 0.00000 -0.00000 0.00000 -0.00000 -0.00027 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D104 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14158 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.168697D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732993 5.276208 7.319066 2 9 0 -1.124203 7.878481 3.771816 3 9 0 3.834187 9.718464 3.960932 4 8 0 3.139118 5.677422 4.877598 5 1 0 3.376296 5.429706 3.957927 6 7 0 5.318603 7.406512 0.969540 7 7 0 4.495068 6.001963 2.519028 8 7 0 4.997049 7.113078 3.110122 9 7 0 2.016970 7.547534 8.471806 10 7 0 -0.448169 9.374187 15.437704 11 6 0 4.708232 6.228160 1.237125 12 6 0 5.478261 7.936406 2.169355 13 6 0 4.934063 7.260060 4.554955 14 6 0 3.530428 6.987293 5.059257 15 6 0 2.380826 8.044524 4.920504 16 6 0 1.044597 7.520300 4.566461 17 6 0 0.090878 8.347876 4.105468 18 6 0 0.283503 9.778405 4.193818 19 6 0 1.558979 10.217555 4.182605 20 6 0 2.589631 9.395882 4.384322 21 6 0 3.039598 7.615141 6.291360 22 6 0 2.290489 6.927902 7.363242 23 6 0 1.090006 5.482127 8.895548 24 6 0 1.333201 6.743663 9.357343 25 6 0 0.942603 7.293535 10.668627 26 6 0 0.246737 6.522391 11.606462 27 6 0 -0.113088 7.052082 12.832631 28 6 0 0.221084 8.374176 13.142833 29 6 0 0.915969 9.154806 12.215121 30 6 0 1.270667 8.614358 10.991058 31 6 0 -0.149306 8.927530 14.412501 32 1 0 4.413367 5.519017 0.476965 33 1 0 5.925102 8.892290 2.399090 34 1 0 0.837675 6.466719 4.694722 35 1 0 -0.579284 10.398646 4.430613 36 1 0 3.646666 8.420292 6.691231 37 1 0 0.580413 4.667286 9.387218 38 1 0 -0.020069 5.496111 11.383158 39 1 0 -0.651950 6.446600 13.551977 40 1 0 1.174794 10.179406 12.455819 41 1 0 1.808865 9.212662 10.267029 42 1 0 5.278750 8.256670 4.810838 43 1 0 5.595399 6.522568 5.016207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245796 0.000000 3 F 5.951951 5.292158 0.000000 4 O 2.845862 4.923751 4.201597 0.000000 5 H 3.744498 5.126951 4.313133 0.981535 0.000000 6 N 7.596794 7.041680 4.061654 4.797168 4.075632 7 N 5.585351 6.055328 4.040819 2.739850 1.910382 8 N 5.634125 6.204306 2.977273 2.938875 2.485831 9 N 2.562884 5.662720 5.325711 4.204149 5.167985 10 N 9.352174 11.780793 12.254525 11.749491 12.726772 11 C 6.837270 6.570046 4.512792 4.002308 3.132785 12 C 6.900957 6.794392 3.014706 4.231923 3.728376 13 C 4.671491 6.139897 2.757959 2.414678 2.476546 14 C 3.356385 4.910937 2.959372 1.379088 1.913834 15 C 3.719726 3.692192 2.415597 2.485965 2.958850 16 C 3.617551 2.337401 3.602832 2.807139 3.190254 17 C 4.739082 1.344647 3.988956 4.125444 4.396756 18 C 5.669036 2.401965 3.558818 5.043823 5.341553 19 C 5.855304 3.583222 2.339830 4.857228 5.126072 20 C 5.130133 4.058354 1.353601 3.791069 4.065859 21 C 2.869496 4.873878 3.238245 2.400705 3.214716 22 C 1.743802 5.045995 4.663255 2.909003 3.875531 23 C 1.714972 6.074360 7.058860 4.514524 5.441504 24 C 2.543193 6.206831 6.650234 4.946344 5.920677 25 C 3.989221 7.223562 7.696410 6.400979 7.377684 26 C 4.705708 8.068465 9.029884 7.372751 8.335958 27 C 6.079567 9.154434 10.069639 8.703395 9.673070 28 C 6.767535 9.480056 9.958360 9.170688 10.148289 29 C 6.299396 8.779562 8.772989 8.418660 9.386737 30 C 4.984026 7.641621 7.563951 7.034992 8.002539 31 C 8.197074 10.736625 11.212899 10.596760 11.574229 32 H 7.352395 6.862055 5.487151 4.584143 3.633261 33 H 7.406484 7.252923 2.737488 4.923422 4.573388 34 H 3.017630 2.587236 4.482340 2.439892 2.839518 35 H 6.318952 2.661237 4.490209 6.026298 6.368706 36 H 3.733843 5.619406 3.029018 3.327192 4.060500 37 H 2.444684 6.689561 8.096050 5.282426 6.154304 38 H 4.431526 8.051541 9.368724 7.234338 8.165400 39 H 6.775467 9.895699 11.082359 9.497826 10.454982 40 H 7.123143 9.273163 8.913358 9.030829 9.981004 41 H 4.918527 7.250566 6.642637 6.581296 7.521460 42 H 5.267519 6.497723 2.223948 3.351865 3.512622 43 H 4.666343 6.967070 3.798582 2.601307 2.690488 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197844 6.630635 6.149575 0.000000 10 N 15.698890 14.237263 13.665002 7.611656 0.000000 11 C 1.353761 1.319045 2.091558 7.830979 15.431862 12 C 1.321300 2.197955 1.339581 7.200878 14.602700 13 C 3.608950 2.433212 1.453655 4.892217 12.323643 14 C 4.483202 2.890357 2.442524 3.774906 11.368318 15 C 4.964646 3.795940 3.315072 3.604321 10.971905 16 C 5.587299 4.289881 4.231859 4.024670 11.128754 17 C 6.168413 5.236124 5.156158 4.838935 11.391376 18 C 6.432268 5.899467 5.522307 5.126682 11.274915 19 C 5.688630 5.399937 4.754821 5.073068 11.463733 20 C 4.802667 4.316097 3.553933 4.522373 11.463243 21 C 5.793026 4.353300 3.768813 2.409291 9.945570 22 C 7.090696 5.402216 5.044679 1.299104 8.870258 23 C 9.187267 7.247391 7.169110 2.303199 7.766203 24 C 9.310104 7.570341 7.251759 1.377652 6.860300 25 C 10.641167 8.983548 8.579167 2.458619 5.385856 26 C 11.817343 10.044929 9.752034 3.743088 4.826390 27 C 13.052272 11.344966 10.983824 4.878465 3.505831 28 C 13.232919 11.694424 11.182821 5.072183 2.591206 29 C 12.202573 10.805765 10.184540 4.219944 3.506286 30 C 10.875454 9.433804 8.845842 2.835792 4.827462 31 C 14.591940 13.099002 12.550736 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589242 16.196313 33 H 2.149183 3.226976 2.128954 7.345730 14.520890 34 H 5.902449 4.280907 4.497681 4.101860 11.203500 35 H 7.464379 6.980976 6.605615 5.585751 11.055440 36 H 6.046559 4.896466 4.044340 2.566721 9.704554 37 H 10.040474 8.017351 8.055465 3.346268 7.734421 38 H 11.857254 9.960680 9.809647 4.102906 5.626907 39 H 13.960181 12.182588 11.890657 5.843230 3.488303 40 H 12.521769 11.278965 10.552443 4.848543 3.489129 41 H 10.100680 8.806576 8.111355 2.457394 5.644127 42 H 3.934453 3.309116 2.068717 4.954268 12.123396 43 H 4.151324 2.778068 2.083239 5.079062 12.379985 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481926 2.538638 0.000000 14 C 4.070896 3.611980 1.516217 0.000000 15 C 4.720517 4.144227 2.695928 1.567984 0.000000 16 C 5.116280 5.057335 3.898180 2.589652 1.478400 17 C 5.834428 5.739489 4.984158 3.819870 2.449525 18 C 6.397225 5.871704 5.300961 4.368273 2.816589 19 C 5.874429 4.961611 4.502956 3.884549 2.437620 20 C 4.942447 3.921776 3.176037 2.672440 1.468761 21 C 5.500304 4.800126 2.594259 1.467374 1.580378 22 C 6.623022 6.177008 3.871083 2.617121 2.687373 23 C 8.502915 8.397733 6.064533 4.789395 4.902353 24 C 8.808774 8.382799 6.024600 4.833291 4.740811 25 C 10.211181 9.655212 7.301361 6.185116 5.972721 26 C 11.292238 10.882429 8.499349 7.339254 7.181452 27 C 12.584901 12.072724 9.697263 8.585147 8.355016 28 C 12.902936 12.175663 9.859263 8.844174 8.507634 29 C 11.977600 11.100289 8.855127 7.920852 7.522630 30 C 10.613671 9.797240 7.528481 6.552872 6.197482 31 C 14.299399 13.510976 11.215717 10.236608 9.863025 32 H 1.080589 3.137188 4.464567 4.892117 5.500405 33 H 3.150956 1.079889 2.879946 4.054623 4.431493 34 H 5.195488 5.483839 4.174844 2.766731 2.218504 35 H 7.453130 6.918798 6.345327 5.377941 3.813677 36 H 5.973243 4.902678 2.750855 2.174934 2.208852 37 H 9.268184 9.315235 7.001965 5.728549 5.882071 38 H 11.217607 11.003674 8.618544 7.404146 7.350143 39 H 13.432604 13.013958 10.621284 9.482138 9.287272 40 H 12.407926 11.373751 9.223792 8.393315 7.924216 41 H 9.942471 8.981404 6.797595 5.919201 5.502455 42 H 4.148706 2.668296 1.085134 2.174779 2.907748 43 H 3.892969 3.180759 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446140 0.000000 19 C 2.772565 2.378439 1.349006 0.000000 20 C 2.436825 2.723940 2.345387 1.333446 0.000000 21 C 2.638996 3.742991 4.083559 3.662190 2.647698 22 C 3.118520 4.179439 4.711540 4.633937 3.879997 23 C 4.785102 5.670594 6.419868 6.697465 6.157720 24 C 4.861996 5.630191 6.080584 6.236731 5.774411 25 C 6.107230 6.701652 6.966502 7.141310 6.828255 26 C 7.154999 7.721502 8.096312 8.395824 8.118215 27 C 8.359966 8.825195 9.067481 9.361570 9.174531 28 C 8.658027 9.038341 9.058732 9.245199 9.130466 29 C 7.822413 8.191360 8.070327 8.127989 8.011284 30 C 6.521006 6.991014 6.966489 7.000600 6.782287 31 C 10.017495 10.326114 10.263177 10.451468 10.406033 32 H 5.663720 6.312875 7.000940 6.629898 5.798580 33 H 5.513546 6.102974 5.986141 4.899008 3.914092 34 H 1.081342 2.108004 3.394890 3.853740 3.427200 35 H 3.307615 2.181855 1.088657 2.160202 3.324110 36 H 3.477843 4.397163 4.403681 3.725828 2.718626 37 H 5.620931 6.456259 7.292674 7.671446 7.171161 38 H 7.190147 7.817266 8.373578 8.754050 8.426296 39 H 9.207096 9.664533 9.977532 10.338929 10.161300 40 H 8.326450 8.617293 8.319607 8.282218 8.231934 41 H 5.995387 6.454779 6.287343 6.171910 5.937121 42 H 4.304651 5.236401 5.258221 4.251640 2.951454 43 H 4.680550 5.870346 6.284349 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864288 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447338 6.306966 5.211373 4.269112 2.794650 29 C 6.478527 5.512634 4.953627 3.762258 2.420058 30 C 5.120031 4.128586 3.772887 2.484439 1.398628 31 C 8.822948 7.722899 6.621440 5.702782 4.228332 32 H 6.331521 7.342505 9.050891 9.478834 10.911696 33 H 5.010690 6.458486 8.786998 8.609265 9.786040 34 H 2.952387 3.073167 4.322039 4.697049 6.031764 35 H 4.930171 5.374195 6.847943 6.425664 7.132368 36 H 1.084756 2.125568 4.475302 3.907858 4.939759 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228583 6.869501 5.064282 4.650165 3.402000 40 H 6.932064 6.144216 5.894671 4.629253 3.402384 41 H 4.457883 3.726133 4.039134 2.673900 2.143534 42 H 2.759947 4.148505 6.475223 6.207033 7.351429 43 H 3.058079 4.073733 6.035757 6.087748 7.361573 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452470 1.433683 2.452539 3.717616 32 H 11.926159 13.247701 13.643731 12.776347 11.401924 33 H 11.074112 12.194462 12.175068 11.023375 9.775630 34 H 6.937179 8.214144 8.682692 7.986760 6.666609 35 H 8.197589 9.055978 8.980080 8.023807 7.045953 36 H 6.270648 7.329702 7.304786 6.205608 4.916456 37 H 2.911666 4.247242 5.289121 5.314835 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867357 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631882 9.740232 9.747612 8.640828 7.374808 43 H 8.487617 9.693487 9.917347 8.980540 7.666664 31 32 33 34 35 31 C 0.000000 32 H 15.054405 0.000000 33 H 13.461862 4.166399 0.000000 34 H 10.072981 5.610097 6.085659 0.000000 35 H 10.098869 8.023009 6.978771 4.187789 0.000000 36 H 8.618857 6.900894 4.882267 3.961429 5.184875 37 H 6.628396 9.737022 9.759626 5.032262 7.665593 38 H 4.579111 11.772889 11.295688 6.812707 8.525576 39 H 2.673605 14.052537 13.176719 8.981668 9.940988 40 H 2.673769 13.255208 11.196424 8.610013 8.217590 41 H 4.593547 10.782940 8.885410 6.287608 6.416663 42 H 11.050149 5.198662 2.576492 4.789630 6.248936 43 H 11.272791 4.796774 3.545926 4.768901 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634000 2.243057 0.000000 39 H 8.333270 4.693602 2.450812 0.000000 40 H 6.514223 6.336645 4.950915 4.297953 0.000000 41 H 4.097766 4.789948 4.289929 4.949505 2.475367 42 H 2.495266 7.476718 8.882205 10.717140 8.887357 43 H 3.194468 6.906367 8.551325 10.578020 9.394788 41 42 43 41 H 0.000000 42 H 6.536363 0.000000 43 H 7.010390 1.774698 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): 0.3202121 0.0637648 0.0616382 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 2859.4098674064 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000012 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1092. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1964 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1092. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1211 319. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000000996 0.000000105 -0.000000508 2 9 0.000000626 0.000001932 -0.000000475 3 9 0.000001446 -0.000000095 0.000000631 4 8 -0.000000466 0.000000015 -0.000000182 5 1 -0.000000399 0.000000073 -0.000000237 6 7 0.000000877 -0.000000135 0.000000494 7 7 0.000000072 -0.000000097 0.000000074 8 7 0.000000461 -0.000000416 0.000000399 9 7 -0.000000259 -0.000000224 -0.000000006 10 7 -0.000000691 -0.000000484 0.000000094 11 6 0.000000348 0.000000052 0.000000129 12 6 0.000000871 -0.000000417 0.000000552 13 6 0.000000222 -0.000000681 0.000000352 14 6 0.000000149 -0.000000097 0.000000121 15 6 0.000000451 0.000000088 0.000000113 16 6 0.000000387 0.000000903 -0.000000182 17 6 0.000000741 0.000001399 -0.000000162 18 6 0.000001305 0.000001279 0.000000121 19 6 0.000001372 0.000000848 0.000000369 20 6 0.000001117 0.000000234 0.000000520 21 6 0.000000048 -0.000000215 0.000000054 22 6 -0.000000310 -0.000000157 -0.000000104 23 6 -0.000001183 0.000000046 -0.000000573 24 6 -0.000000719 -0.000000138 -0.000000302 25 6 -0.000000730 -0.000000240 -0.000000257 26 6 -0.000001190 -0.000000132 -0.000000477 27 6 -0.000001175 -0.000000231 -0.000000486 28 6 -0.000000666 -0.000000364 -0.000000162 29 6 -0.000000212 -0.000000522 0.000000090 30 6 -0.000000238 -0.000000362 0.000000085 31 6 -0.000000627 -0.000000612 -0.000000327 32 1 0.000000199 0.000000316 -0.000000025 33 1 0.000001260 -0.000000662 0.000000856 34 1 -0.000000094 0.000000980 -0.000000426 35 1 0.000001557 0.000001541 0.000000082 36 1 0.000000355 -0.000000555 0.000000400 37 1 -0.000001568 0.000000167 -0.000000809 38 1 -0.000001569 0.000000046 -0.000000749 39 1 -0.000001540 -0.000000122 -0.000000678 40 1 0.000000169 -0.000000668 0.000000340 41 1 0.000000130 -0.000000511 0.000000267 42 1 0.000000607 -0.000000865 0.000000624 43 1 -0.000000139 -0.000001022 0.000000360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001932 RMS 0.000000654 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 0.000000029 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 25 26 28 39 67 DE= 1.36D-11 DEPred=-1.17D-11 R=-1.17D+00 Trust test=-1.17D+00 RLast= 8.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 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 1 0 1 0 Eigenvalues --- 0.00069 0.00159 0.00222 0.00322 0.00925 Eigenvalues --- 0.01178 0.01477 0.01539 0.01631 0.01832 Eigenvalues --- 0.01868 0.01954 0.02002 0.02032 0.02101 Eigenvalues --- 0.02126 0.02167 0.02171 0.02190 0.02218 Eigenvalues --- 0.02232 0.02238 0.02276 0.02332 0.02383 Eigenvalues --- 0.02469 0.02555 0.02596 0.02639 0.02797 Eigenvalues --- 0.03116 0.03776 0.04239 0.05226 0.05624 Eigenvalues --- 0.05839 0.05887 0.06565 0.06688 0.07512 Eigenvalues --- 0.07667 0.08431 0.09192 0.10048 0.12445 Eigenvalues --- 0.13067 0.14107 0.15677 0.15880 0.15947 Eigenvalues --- 0.15979 0.15999 0.16002 0.16016 0.16110 Eigenvalues --- 0.16519 0.17753 0.19597 0.20294 0.21370 Eigenvalues --- 0.22009 0.22415 0.22887 0.22903 0.23982 Eigenvalues --- 0.24044 0.24259 0.24345 0.24617 0.24988 Eigenvalues --- 0.25156 0.25840 0.26152 0.26831 0.27845 Eigenvalues --- 0.29385 0.29741 0.30665 0.31797 0.32245 Eigenvalues --- 0.33145 0.34162 0.34417 0.34926 0.35038 Eigenvalues --- 0.35176 0.35302 0.35368 0.35432 0.35473 Eigenvalues --- 0.35480 0.35612 0.35669 0.35829 0.35900 Eigenvalues --- 0.36017 0.36212 0.36779 0.40482 0.42258 Eigenvalues --- 0.42763 0.43478 0.43757 0.46047 0.46278 Eigenvalues --- 0.46875 0.47768 0.48159 0.49105 0.49328 Eigenvalues --- 0.50833 0.51082 0.51904 0.53160 0.53516 Eigenvalues --- 0.54302 0.56097 0.56983 0.58959 0.60761 Eigenvalues --- 0.64953 0.67426 1.31307 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-1.26057502D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44642 0.55358 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001449 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 -0.00000 0.00000 0.00000 3.29531 R2 3.24083 0.00000 -0.00000 0.00000 0.00000 3.24083 R3 2.54101 -0.00000 -0.00000 0.00000 -0.00000 2.54101 R4 2.55794 0.00000 0.00000 -0.00000 0.00000 2.55794 R5 1.85483 0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60610 -0.00000 -0.00000 0.00000 0.00000 2.60610 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49689 -0.00000 -0.00000 0.00000 -0.00000 2.49689 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 -0.00000 -0.00000 2.49263 R11 2.53144 0.00000 0.00000 -0.00000 0.00000 2.53144 R12 2.74701 -0.00000 -0.00000 0.00000 0.00000 2.74701 R13 2.45495 0.00000 0.00000 -0.00000 0.00000 2.45495 R14 2.60338 -0.00000 -0.00000 0.00000 0.00000 2.60338 R15 2.18740 0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05061 -0.00000 -0.00000 0.00000 0.00000 2.05061 R20 2.06492 -0.00000 -0.00000 -0.00000 -0.00000 2.06492 R21 2.96306 -0.00000 0.00000 -0.00000 -0.00000 2.96306 R22 2.77293 -0.00000 -0.00000 0.00000 0.00000 2.77293 R23 2.79377 -0.00000 -0.00000 0.00000 0.00000 2.79377 R24 2.77556 0.00000 -0.00000 0.00000 0.00000 2.77556 R25 2.98648 -0.00000 0.00000 -0.00000 -0.00000 2.98648 R26 2.54024 0.00000 0.00000 -0.00000 0.00000 2.54024 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73281 -0.00000 -0.00000 0.00000 0.00000 2.73281 R29 2.54925 -0.00000 0.00000 -0.00000 -0.00000 2.54925 R30 2.05726 -0.00000 0.00000 -0.00000 -0.00000 2.05726 R31 2.51985 0.00000 0.00000 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1.86980 A3 1.79678 0.00000 0.00000 -0.00000 0.00000 1.79678 A4 1.79616 0.00000 -0.00000 0.00000 0.00000 1.79616 A5 1.90786 -0.00000 -0.00000 0.00000 0.00000 1.90786 A6 2.09492 -0.00000 -0.00000 0.00000 0.00000 2.09492 A7 2.28028 0.00000 0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 0.00000 -0.00000 0.00000 -0.00000 1.95486 A9 1.99789 -0.00000 0.00000 -0.00000 -0.00000 1.99789 A10 2.15941 0.00000 0.00000 -0.00000 0.00000 2.15941 A11 2.12589 -0.00000 -0.00000 0.00000 0.00000 2.12589 A12 1.92604 -0.00000 -0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 0.00000 0.00000 -0.00000 0.00000 2.21201 A14 2.14513 -0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93105 -0.00000 -0.00000 0.00000 0.00000 1.93105 A16 1.88965 -0.00000 0.00000 -0.00000 -0.00000 1.88965 A17 1.90190 0.00000 -0.00000 0.00000 0.00000 1.90190 A18 1.96151 0.00000 0.00000 -0.00000 -0.00000 1.96151 A19 1.87389 -0.00000 -0.00000 0.00000 0.00000 1.87389 A20 1.90506 -0.00000 0.00000 -0.00000 -0.00000 1.90506 A21 1.97114 0.00000 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0.00000 -0.00000 -0.00000 2.12019 A59 2.08866 -0.00000 -0.00000 0.00000 -0.00000 2.08866 A60 2.07433 0.00000 0.00000 0.00000 0.00000 2.07433 A61 2.10874 -0.00000 -0.00000 -0.00000 -0.00000 2.10874 A62 2.10157 0.00000 0.00000 0.00000 0.00000 2.10157 A63 2.07288 0.00000 0.00000 -0.00000 0.00000 2.07288 A64 2.09030 -0.00000 -0.00000 -0.00000 -0.00000 2.09030 A65 2.09876 0.00000 0.00000 -0.00000 0.00000 2.09876 A66 2.09412 0.00000 -0.00000 0.00000 0.00000 2.09412 A67 2.09399 0.00000 0.00000 0.00000 0.00000 2.09399 A68 2.09391 -0.00000 -0.00000 0.00000 -0.00000 2.09391 A69 2.09528 -0.00000 0.00000 -0.00000 -0.00000 2.09528 A70 2.09018 -0.00000 -0.00000 -0.00000 -0.00000 2.09018 A71 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A72 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A73 2.10883 -0.00000 0.00000 -0.00000 -0.00000 2.10883 A74 2.07645 -0.00000 -0.00000 0.00000 -0.00000 2.07645 A75 2.09791 0.00000 0.00000 -0.00000 0.00000 2.09791 A76 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 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0.00000 -0.00000 -0.00000 -0.92350 D37 2.85981 0.00000 0.00000 -0.00000 -0.00000 2.85981 D38 1.55126 -0.00000 0.00000 -0.00000 -0.00000 1.55126 D39 -0.03816 0.00000 -0.00000 0.00000 0.00000 -0.03816 D40 -2.56369 -0.00000 -0.00000 0.00000 -0.00000 -2.56369 D41 2.45035 0.00000 -0.00000 0.00000 0.00000 2.45035 D42 -0.07518 0.00000 -0.00000 0.00000 -0.00000 -0.07518 D43 0.10051 -0.00000 0.00000 -0.00000 -0.00000 0.10051 D44 2.67379 0.00000 0.00000 -0.00000 -0.00000 2.67379 D45 -2.36171 -0.00000 0.00000 -0.00000 -0.00000 -2.36171 D46 0.21158 -0.00000 0.00000 -0.00000 -0.00000 0.21158 D47 -2.85275 0.00000 0.00000 -0.00000 -0.00000 -2.85276 D48 0.30328 0.00000 0.00000 -0.00000 -0.00000 0.30328 D49 -0.25741 0.00000 0.00000 -0.00000 -0.00000 -0.25741 D50 2.89862 0.00000 0.00000 -0.00000 -0.00000 2.89862 D51 2.32168 -0.00000 0.00000 -0.00001 -0.00000 2.32168 D52 -0.80547 -0.00000 0.00000 -0.00000 -0.00000 -0.80547 D53 0.03071 0.00000 -0.00000 0.00001 0.00000 0.03071 D54 3.04230 0.00000 -0.00000 0.00000 0.00000 3.04230 D55 -2.52081 -0.00000 -0.00000 0.00000 0.00000 -2.52081 D56 0.49078 -0.00000 -0.00000 0.00000 0.00000 0.49078 D57 1.19138 0.00000 -0.00000 0.00001 0.00000 1.19138 D58 -2.08021 -0.00000 -0.00000 0.00001 0.00000 -2.08021 D59 -0.21488 -0.00000 -0.00000 0.00000 0.00000 -0.21488 D60 -2.56671 0.00000 -0.00000 0.00000 0.00000 -2.56671 D61 2.31336 -0.00000 0.00000 -0.00000 -0.00000 2.31336 D62 -0.03848 -0.00000 0.00000 -0.00000 -0.00000 -0.03848 D63 3.13313 -0.00000 -0.00000 0.00000 0.00000 3.13313 D64 -0.20400 0.00000 -0.00000 0.00000 0.00000 -0.20400 D65 -0.02304 -0.00000 0.00000 -0.00000 -0.00000 -0.02304 D66 2.92301 -0.00000 0.00000 -0.00000 0.00000 2.92301 D67 -2.84901 0.00000 -0.00000 0.00000 0.00000 -2.84901 D68 0.46869 0.00000 -0.00000 0.00000 0.00000 0.46869 D69 0.48420 -0.00000 -0.00000 0.00000 0.00000 0.48420 D70 -2.48129 -0.00000 -0.00000 0.00000 0.00000 -2.48129 D71 -0.25702 0.00000 0.00000 -0.00000 -0.00000 -0.25702 D72 2.69608 0.00000 0.00000 -0.00000 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0.00000 -0.00000 0.00026 D91 0.00011 0.00000 -0.00000 0.00000 -0.00000 0.00010 D92 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D93 -3.14144 -0.00000 0.00000 -0.00000 0.00000 -3.14144 D94 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 D95 0.00014 0.00000 0.00000 -0.00000 0.00000 0.00014 D96 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00023 -0.00000 0.00000 -0.00000 0.00000 -0.00023 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D100 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00026 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14127 0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14158 0.00000 0.00000 -0.00000 0.00000 3.14158 D104 0.00019 0.00000 0.00000 -0.00000 0.00000 0.00019 D105 0.00013 0.00000 -0.00000 0.00000 -0.00000 0.00013 D106 3.14158 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 D108 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-6.727223D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732995 5.276209 7.319067 2 9 0 -1.124206 7.878465 3.771818 3 9 0 3.834178 9.718465 3.960926 4 8 0 3.139125 5.677422 4.877600 5 1 0 3.376302 5.429706 3.957929 6 7 0 5.318605 7.406515 0.969540 7 7 0 4.495072 6.001966 2.519030 8 7 0 4.997050 7.113083 3.110122 9 7 0 2.016972 7.547535 8.471806 10 7 0 -0.448165 9.374187 15.437705 11 6 0 4.708236 6.228162 1.237126 12 6 0 5.478260 7.936411 2.169354 13 6 0 4.934063 7.260067 4.554955 14 6 0 3.530429 6.987295 5.059257 15 6 0 2.380823 8.044522 4.920503 16 6 0 1.044596 7.520293 4.566461 17 6 0 0.090873 8.347866 4.105468 18 6 0 0.283494 9.778395 4.193817 19 6 0 1.558969 10.217549 4.182602 20 6 0 2.589624 9.395880 4.384319 21 6 0 3.039597 7.615143 6.291359 22 6 0 2.290490 6.927903 7.363242 23 6 0 1.090008 5.482128 8.895548 24 6 0 1.333202 6.743664 9.357343 25 6 0 0.942604 7.293536 10.668628 26 6 0 0.246715 6.522401 11.606452 27 6 0 -0.113109 7.052091 12.832621 28 6 0 0.221086 8.374177 13.142834 29 6 0 0.915994 9.154798 12.215131 30 6 0 1.270691 8.614351 10.991069 31 6 0 -0.149302 8.927530 14.412502 32 1 0 4.413373 5.519017 0.476967 33 1 0 5.925100 8.892296 2.399088 34 1 0 0.837678 6.466711 4.694723 35 1 0 -0.579295 10.398633 4.430613 36 1 0 3.646662 8.420297 6.691229 37 1 0 0.580416 4.667286 9.387220 38 1 0 -0.020111 5.496127 11.383139 39 1 0 -0.651989 6.446615 13.551959 40 1 0 1.174837 10.179392 12.455838 41 1 0 1.808906 9.212649 10.267047 42 1 0 5.278747 8.256678 4.810836 43 1 0 5.595403 6.522578 5.016209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245790 0.000000 3 F 5.951950 5.292157 0.000000 4 O 2.845863 4.923752 4.201596 0.000000 5 H 3.744498 5.126951 4.313132 0.981535 0.000000 6 N 7.596795 7.041683 4.061653 4.797169 4.075632 7 N 5.585351 6.055329 4.040817 2.739849 1.910382 8 N 5.634126 6.204307 2.977272 2.938875 2.485832 9 N 2.562884 5.662720 5.325712 4.204149 5.167985 10 N 9.352174 11.780795 12.254527 11.749491 12.726772 11 C 6.837271 6.570049 4.512790 4.002308 3.132786 12 C 6.900959 6.794395 3.014706 4.231924 3.728377 13 C 4.671493 6.139898 2.757959 2.414678 2.476546 14 C 3.356386 4.910937 2.959372 1.379088 1.913834 15 C 3.719724 3.692192 2.415597 2.485965 2.958849 16 C 3.617547 2.337401 3.602832 2.807139 3.190253 17 C 4.739077 1.344647 3.988955 4.125444 4.396756 18 C 5.669031 2.401965 3.558818 5.043824 5.341553 19 C 5.855300 3.583222 2.339830 4.857228 5.126072 20 C 5.130131 4.058354 1.353602 3.791069 4.065858 21 C 2.869496 4.873877 3.238246 2.400704 3.214716 22 C 1.743802 5.045993 4.663256 2.909003 3.875531 23 C 1.714972 6.074355 7.058860 4.514524 5.441505 24 C 2.543192 6.206828 6.650235 4.946345 5.920677 25 C 3.989221 7.223561 7.696411 6.400979 7.377684 26 C 4.705708 8.068446 9.029882 7.372751 8.335958 27 C 6.079567 9.154418 10.069637 8.703396 9.673070 28 C 6.767535 9.480057 9.958361 9.170688 10.148289 29 C 6.299396 8.779578 8.772994 8.418659 9.386736 30 C 4.984026 7.641639 7.563956 7.034991 8.002538 31 C 8.197073 10.736626 11.212900 10.596760 11.574228 32 H 7.352395 6.862057 5.487149 4.584144 3.633262 33 H 7.406485 7.252927 2.737490 4.923423 4.573389 34 H 3.017626 2.587236 4.482340 2.439893 2.839517 35 H 6.318946 2.661237 4.490209 6.026298 6.368705 36 H 3.733844 5.619406 3.029019 3.327192 4.060500 37 H 2.444684 6.689555 8.096050 5.282427 6.154304 38 H 4.431526 8.051507 9.368720 7.234340 8.165401 39 H 6.775467 9.895674 11.082356 9.497827 10.454982 40 H 7.123143 9.273191 8.913365 9.030828 9.981003 41 H 4.918527 7.250599 6.642645 6.581295 7.521459 42 H 5.267521 6.497723 2.223948 3.351866 3.512623 43 H 4.666346 6.967071 3.798582 2.601308 2.690489 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197845 6.630634 6.149575 0.000000 10 N 15.698890 14.237262 13.665001 7.611656 0.000000 11 C 1.353761 1.319045 2.091558 7.830980 15.431862 12 C 1.321300 2.197955 1.339581 7.200878 14.602700 13 C 3.608950 2.433212 1.453655 4.892217 12.323641 14 C 4.483202 2.890357 2.442524 3.774906 11.368318 15 C 4.964647 3.795939 3.315071 3.604322 10.971906 16 C 5.587301 4.289880 4.231860 4.024671 11.128756 17 C 6.168417 5.236124 5.156159 4.838935 11.391378 18 C 6.432271 5.899467 5.522309 5.126682 11.274915 19 C 5.688633 5.399936 4.754821 5.073067 11.463733 20 C 4.802669 4.316096 3.553933 4.522373 11.463244 21 C 5.793027 4.353299 3.768813 2.409291 9.945570 22 C 7.090696 5.402216 5.044679 1.299104 8.870258 23 C 9.187268 7.247391 7.169110 2.303199 7.766203 24 C 9.310104 7.570341 7.251760 1.377652 6.860300 25 C 10.641168 8.983548 8.579167 2.458619 5.385856 26 C 11.817344 10.044930 9.752036 3.743088 4.826391 27 C 13.052273 11.344966 10.983826 4.878465 3.505832 28 C 13.232919 11.694424 11.182821 5.072183 2.591207 29 C 12.202574 10.805764 10.184538 4.219944 3.506286 30 C 10.875455 9.433803 8.845839 2.835792 4.827462 31 C 14.591941 13.099001 12.550735 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589242 16.196313 33 H 2.149183 3.226976 2.128954 7.345730 14.520890 34 H 5.902451 4.280906 4.497681 4.101862 11.203503 35 H 7.464383 6.980976 6.605616 5.585750 11.055440 36 H 6.046559 4.896465 4.044340 2.566721 9.704553 37 H 10.040475 8.017352 8.055466 3.346268 7.734421 38 H 11.857255 9.960681 9.809651 4.102906 5.626907 39 H 13.960182 12.182590 11.890660 5.843230 3.488303 40 H 12.521769 11.278963 10.552439 4.848543 3.489129 41 H 10.100680 8.806573 8.111350 2.457394 5.644127 42 H 3.934453 3.309116 2.068717 4.954267 12.123394 43 H 4.151324 2.778069 2.083239 5.079061 12.379982 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070896 3.611981 1.516217 0.000000 15 C 4.720516 4.144228 2.695928 1.567984 0.000000 16 C 5.116281 5.057337 3.898180 2.589652 1.478400 17 C 5.834429 5.739492 4.984158 3.819870 2.449525 18 C 6.397227 5.871708 5.300961 4.368273 2.816590 19 C 5.874429 4.961613 4.502956 3.884549 2.437620 20 C 4.942447 3.921778 3.176037 2.672440 1.468761 21 C 5.500304 4.800127 2.594259 1.467374 1.580378 22 C 6.623023 6.177009 3.871084 2.617121 2.687373 23 C 8.502915 8.397735 6.064534 4.789396 4.902352 24 C 8.808775 8.382800 6.024600 4.833291 4.740811 25 C 10.211181 9.655212 7.301361 6.185117 5.972721 26 C 11.292238 10.882431 8.499352 7.339255 7.181447 27 C 12.584901 12.072725 9.697266 8.585148 8.355013 28 C 12.902936 12.175663 9.859263 8.844174 8.507635 29 C 11.977600 11.100288 8.855122 7.920851 7.522636 30 C 10.613671 9.797239 7.528476 6.552871 6.197489 31 C 14.299399 13.510976 11.215716 10.236608 9.863027 32 H 1.080589 3.137188 4.464567 4.892117 5.500404 33 H 3.150956 1.079889 2.879946 4.054624 4.431496 34 H 5.195488 5.483841 4.174844 2.766731 2.218504 35 H 7.453132 6.918801 6.345327 5.377941 3.813677 36 H 5.973243 4.902678 2.750855 2.174934 2.208852 37 H 9.268185 9.315237 7.001967 5.728549 5.882070 38 H 11.217607 11.003676 8.618551 7.404147 7.350133 39 H 13.432604 13.013960 10.621289 9.482139 9.287266 40 H 12.407926 11.373749 9.223784 8.393314 7.924226 41 H 9.942472 8.981402 6.797586 5.919199 5.502467 42 H 4.148706 2.668296 1.085134 2.174779 2.907748 43 H 3.892969 3.180759 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446140 0.000000 19 C 2.772565 2.378439 1.349006 0.000000 20 C 2.436825 2.723940 2.345388 1.333446 0.000000 21 C 2.638996 3.742990 4.083558 3.662190 2.647698 22 C 3.118520 4.179438 4.711538 4.633936 3.879997 23 C 4.785099 5.670590 6.419863 6.697462 6.157718 24 C 4.861995 5.630189 6.080581 6.236729 5.774410 25 C 6.107230 6.701650 6.966499 7.141308 6.828255 26 C 7.154990 7.721487 8.096295 8.395813 8.118208 27 C 8.359959 8.825182 9.067467 9.361560 9.174526 28 C 8.658029 9.038342 9.058731 9.245199 9.130467 29 C 7.822424 8.191374 8.070341 8.128000 8.011291 30 C 6.521018 6.991028 6.966504 7.000612 6.782294 31 C 10.017497 10.326115 10.263177 10.451469 10.406033 32 H 5.663720 6.312877 7.000941 6.629899 5.798580 33 H 5.513549 6.102978 5.986146 4.899013 3.914095 34 H 1.081342 2.108004 3.394890 3.853740 3.427200 35 H 3.307615 2.181855 1.088657 2.160202 3.324110 36 H 3.477843 4.397163 4.403679 3.725827 2.718626 37 H 5.620928 6.456254 7.292669 7.671442 7.171160 38 H 7.190128 7.817238 8.373549 8.754030 8.426284 39 H 9.207083 9.664512 9.977510 10.338913 10.161292 40 H 8.326467 8.617317 8.319632 8.282237 8.231946 41 H 5.995408 6.454807 6.287374 6.171933 5.937136 42 H 4.304651 5.236401 5.258221 4.251640 2.951454 43 H 4.680550 5.870346 6.284349 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864288 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447338 6.306966 5.211373 4.269112 2.794650 29 C 6.478527 5.512634 4.953627 3.762258 2.420058 30 C 5.120031 4.128586 3.772886 2.484439 1.398628 31 C 8.822948 7.722899 6.621440 5.702782 4.228332 32 H 6.331521 7.342505 9.050891 9.478834 10.911696 33 H 5.010691 6.458487 8.786999 8.609266 9.786041 34 H 2.952387 3.073167 4.322037 4.697049 6.031765 35 H 4.930170 5.374193 6.847937 6.425660 7.132365 36 H 1.084756 2.125568 4.475303 3.907858 4.939759 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228583 6.869501 5.064282 4.650165 3.402000 40 H 6.932064 6.144216 5.894671 4.629253 3.402384 41 H 4.457883 3.726133 4.039134 2.673900 2.143534 42 H 2.759947 4.148505 6.475225 6.207033 7.351429 43 H 3.058079 4.073733 6.035759 6.087748 7.361573 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397462 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452470 1.433683 2.452539 3.717616 32 H 11.926158 13.247700 13.643731 12.776348 11.401925 33 H 11.074114 12.194464 12.175069 11.023373 9.775629 34 H 6.937170 8.214138 8.682695 7.986770 6.666621 35 H 8.197568 9.055960 8.980079 8.023823 7.045970 36 H 6.270650 7.329704 7.304786 6.205605 4.916453 37 H 2.911666 4.247242 5.289120 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631886 9.740235 9.747611 8.640823 7.374803 43 H 8.487624 9.693492 9.917345 8.980531 7.666655 31 32 33 34 35 31 C 0.000000 32 H 15.054405 0.000000 33 H 13.461862 4.166399 0.000000 34 H 10.072984 5.610097 6.085661 0.000000 35 H 10.098869 8.023011 6.978775 4.187789 0.000000 36 H 8.618856 6.900893 4.882268 3.961430 5.184873 37 H 6.628396 9.737023 9.759628 5.032260 7.665586 38 H 4.579111 11.772888 11.295692 6.812690 8.525542 39 H 2.673605 14.052536 13.176722 8.981656 9.940960 40 H 2.673769 13.255209 11.196421 8.610028 8.217620 41 H 4.593547 10.782942 8.885407 6.287627 6.416699 42 H 11.050147 5.198662 2.576492 4.789630 6.248936 43 H 11.272789 4.796774 3.545925 4.768901 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634003 2.243057 0.000000 39 H 8.333273 4.693601 2.450812 0.000000 40 H 6.514219 6.336645 4.950915 4.297953 0.000000 41 H 4.097760 4.789948 4.289929 4.949505 2.475367 42 H 2.495266 7.476719 8.882212 10.717145 8.887348 43 H 3.194468 6.906369 8.551338 10.578030 9.394774 41 42 43 41 H 0.000000 42 H 6.536353 0.000000 43 H 7.010374 1.774698 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): 0.3202121 0.0637648 0.0616382 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 2859.4098908900 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2670. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 1676 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2670. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 3128 2941. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000001006 0.000000104 -0.000000513 2 9 0.000000662 0.000001943 -0.000000457 3 9 0.000001207 -0.000000142 0.000000714 4 8 -0.000000442 -0.000000022 -0.000000236 5 1 -0.000000407 0.000000077 -0.000000197 6 7 0.000000887 -0.000000126 0.000000493 7 7 0.000000075 -0.000000082 0.000000091 8 7 0.000000475 -0.000000443 0.000000380 9 7 -0.000000265 -0.000000204 -0.000000042 10 7 -0.000000673 -0.000000554 -0.000000018 11 6 0.000000351 0.000000065 0.000000142 12 6 0.000000856 -0.000000439 0.000000571 13 6 0.000000221 -0.000000647 0.000000334 14 6 0.000000105 -0.000000200 0.000000107 15 6 0.000000521 0.000000382 0.000000123 16 6 0.000000351 0.000000891 -0.000000197 17 6 0.000000651 0.000001276 -0.000000199 18 6 0.000001362 0.000001324 0.000000073 19 6 0.000001642 0.000000692 0.000000446 20 6 0.000001139 0.000000361 0.000000358 21 6 0.000000083 -0.000000193 0.000000126 22 6 -0.000000331 -0.000000195 -0.000000075 23 6 -0.000001148 0.000000046 -0.000000590 24 6 -0.000000737 -0.000000152 -0.000000304 25 6 -0.000000706 -0.000000214 -0.000000267 26 6 -0.000001180 -0.000000138 -0.000000459 27 6 -0.000001098 -0.000000070 -0.000000394 28 6 -0.000000717 -0.000000364 -0.000000049 29 6 -0.000000342 -0.000000574 0.000000201 30 6 -0.000000258 -0.000000379 0.000000065 31 6 -0.000000576 -0.000000609 -0.000000413 32 1 0.000000189 0.000000312 -0.000000038 33 1 0.000001258 -0.000000667 0.000000855 34 1 -0.000000109 0.000000931 -0.000000430 35 1 0.000001484 0.000001589 0.000000109 36 1 0.000000351 -0.000000550 0.000000414 37 1 -0.000001562 0.000000166 -0.000000807 38 1 -0.000001525 0.000000004 -0.000000746 39 1 -0.000001481 -0.000000137 -0.000000676 40 1 0.000000120 -0.000000665 0.000000304 41 1 0.000000092 -0.000000490 0.000000217 42 1 0.000000607 -0.000000863 0.000000630 43 1 -0.000000129 -0.000001040 0.000000355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001943 RMS 0.000000651 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 0.000000054 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 25 26 28 39 68 DE= 9.09D-13 DEPred=-6.73D-12 R=-1.35D-01 Trust test=-1.35D-01 RLast= 4.63D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 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 1 0 1 0 Eigenvalues --- 0.00001 0.00179 0.00211 0.00381 0.00923 Eigenvalues --- 0.01245 0.01430 0.01538 0.01623 0.01832 Eigenvalues --- 0.01868 0.01952 0.01997 0.02027 0.02099 Eigenvalues --- 0.02126 0.02156 0.02170 0.02190 0.02217 Eigenvalues --- 0.02231 0.02237 0.02272 0.02327 0.02397 Eigenvalues --- 0.02469 0.02552 0.02592 0.02638 0.02801 Eigenvalues --- 0.03047 0.03813 0.04212 0.05241 0.05612 Eigenvalues --- 0.05827 0.05892 0.06569 0.06689 0.07542 Eigenvalues --- 0.07676 0.08563 0.09175 0.10067 0.12463 Eigenvalues --- 0.13160 0.14073 0.15652 0.15881 0.15953 Eigenvalues --- 0.15993 0.16002 0.16007 0.16018 0.16182 Eigenvalues --- 0.16504 0.17854 0.20169 0.20295 0.21397 Eigenvalues --- 0.21995 0.22360 0.22892 0.22920 0.23971 Eigenvalues --- 0.24124 0.24263 0.24475 0.24693 0.24989 Eigenvalues --- 0.25208 0.25841 0.26133 0.27119 0.28699 Eigenvalues --- 0.29479 0.29999 0.31116 0.32145 0.32440 Eigenvalues --- 0.33179 0.34225 0.34502 0.34918 0.35095 Eigenvalues --- 0.35187 0.35326 0.35394 0.35440 0.35476 Eigenvalues --- 0.35502 0.35616 0.35761 0.35876 0.35980 Eigenvalues --- 0.36048 0.36377 0.37267 0.40576 0.42337 Eigenvalues --- 0.42764 0.43378 0.43622 0.46050 0.46477 Eigenvalues --- 0.46903 0.47959 0.48236 0.49170 0.49792 Eigenvalues --- 0.50796 0.51899 0.52589 0.53228 0.54037 Eigenvalues --- 0.55409 0.56750 0.58336 0.60055 0.61908 Eigenvalues --- 0.65057 0.70102 1.38145 Eigenvalue 1 is 1.33D-05 Eigenvector: D88 D87 D86 D85 D77 1 -0.47836 -0.47534 -0.45543 -0.45240 -0.12046 D75 D79 D78 D76 D80 1 -0.11703 -0.10744 -0.10284 -0.09941 -0.08981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-7.49652843D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27378 0.72622 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001058 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 -0.00000 -0.00000 -0.00000 3.29531 R2 3.24083 -0.00000 -0.00000 0.00000 -0.00000 3.24083 R3 2.54101 -0.00000 0.00000 -0.00000 0.00000 2.54101 R4 2.55794 -0.00000 -0.00000 0.00000 0.00000 2.55794 R5 1.85483 -0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60610 0.00000 -0.00000 -0.00000 -0.00000 2.60610 R7 2.55824 0.00000 -0.00000 -0.00000 -0.00000 2.55824 R8 2.49689 -0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53144 -0.00000 -0.00000 0.00000 0.00000 2.53144 R12 2.74701 -0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 0.00000 -0.00000 0.00000 -0.00000 2.45495 R14 2.60338 0.00000 -0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 0.00000 -0.00000 0.00000 -0.00000 2.18740 R16 2.04202 0.00000 0.00000 -0.00000 0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 0.00000 -0.00000 2.04069 R18 2.86524 -0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05061 -0.00000 -0.00000 -0.00000 -0.00000 2.05061 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96306 0.00000 0.00000 0.00000 0.00000 2.96306 R22 2.77293 0.00000 -0.00000 -0.00000 -0.00000 2.77293 R23 2.79377 0.00000 -0.00000 -0.00000 -0.00000 2.79377 R24 2.77556 -0.00000 -0.00000 -0.00000 -0.00000 2.77556 R25 2.98648 -0.00000 0.00000 -0.00000 -0.00000 2.98648 R26 2.54024 0.00000 -0.00000 0.00000 0.00000 2.54024 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73281 0.00000 -0.00000 -0.00000 -0.00000 2.73281 R29 2.54925 0.00000 0.00000 0.00000 0.00000 2.54925 R30 2.05726 0.00000 0.00000 -0.00000 0.00000 2.05726 R31 2.51985 -0.00000 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-0.00026 0.00000 0.00000 -0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 0.00000 -0.00000 0.00000 3.14140 D111 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.449412D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732995 5.276208 7.319067 2 9 0 -1.124203 7.878477 3.771817 3 9 0 3.834186 9.718464 3.960932 4 8 0 3.139120 5.677422 4.877598 5 1 0 3.376297 5.429706 3.957927 6 7 0 5.318601 7.406515 0.969540 7 7 0 4.495068 6.001965 2.519028 8 7 0 4.997049 7.113080 3.110122 9 7 0 2.016972 7.547534 8.471806 10 7 0 -0.448171 9.374189 15.437702 11 6 0 4.708231 6.228162 1.237125 12 6 0 5.478260 7.936408 2.169354 13 6 0 4.934064 7.260062 4.554955 14 6 0 3.530429 6.987293 5.059257 15 6 0 2.380826 8.044523 4.920504 16 6 0 1.044597 7.520298 4.566462 17 6 0 0.090877 8.347873 4.105469 18 6 0 0.283501 9.778402 4.193818 19 6 0 1.558977 10.217553 4.182605 20 6 0 2.589630 9.395882 4.384322 21 6 0 3.039599 7.615141 6.291360 22 6 0 2.290491 6.927902 7.363242 23 6 0 1.090008 5.482127 8.895548 24 6 0 1.333202 6.743663 9.357343 25 6 0 0.942604 7.293535 10.668628 26 6 0 0.246732 6.522394 11.606459 27 6 0 -0.113094 7.052085 12.832628 28 6 0 0.221083 8.374177 13.142832 29 6 0 0.915976 9.154804 12.215123 30 6 0 1.270674 8.614356 10.991061 31 6 0 -0.149307 8.927531 14.412500 32 1 0 4.413366 5.519019 0.476964 33 1 0 5.925101 8.892292 2.399089 34 1 0 0.837676 6.466717 4.694724 35 1 0 -0.579287 10.398642 4.430613 36 1 0 3.646665 8.420293 6.691231 37 1 0 0.580415 4.667285 9.387219 38 1 0 -0.020080 5.496115 11.383153 39 1 0 -0.651962 6.446605 13.551972 40 1 0 1.174805 10.179403 12.455824 41 1 0 1.808877 9.212658 10.267034 42 1 0 5.278750 8.256671 4.810837 43 1 0 5.595401 6.522569 5.016207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245795 0.000000 3 F 5.951950 5.292158 0.000000 4 O 2.845862 4.923751 4.201596 0.000000 5 H 3.744498 5.126950 4.313132 0.981535 0.000000 6 N 7.596794 7.041679 4.061654 4.797168 4.075632 7 N 5.585351 6.055327 4.040819 2.739849 1.910382 8 N 5.634126 6.204305 2.977273 2.938875 2.485831 9 N 2.562884 5.662720 5.325710 4.204149 5.167985 10 N 9.352174 11.780791 12.254523 11.749491 12.726772 11 C 6.837271 6.570045 4.512792 4.002308 3.132785 12 C 6.900958 6.794392 3.014706 4.231923 3.728377 13 C 4.671492 6.139897 2.757958 2.414678 2.476546 14 C 3.356386 4.910937 2.959371 1.379088 1.913834 15 C 3.719726 3.692192 2.415597 2.485965 2.958849 16 C 3.617550 2.337401 3.602832 2.807139 3.190253 17 C 4.739082 1.344647 3.988956 4.125444 4.396755 18 C 5.669036 2.401965 3.558818 5.043823 5.341553 19 C 5.855303 3.583222 2.339830 4.857228 5.126072 20 C 5.130133 4.058354 1.353602 3.791069 4.065859 21 C 2.869496 4.873878 3.238244 2.400704 3.214716 22 C 1.743802 5.045995 4.663255 2.909003 3.875531 23 C 1.714972 6.074359 7.058859 4.514524 5.441505 24 C 2.543193 6.206830 6.650233 4.946345 5.920677 25 C 3.989221 7.223561 7.696408 6.400979 7.377684 26 C 4.705708 8.068459 9.029882 7.372751 8.335958 27 C 6.079567 9.154428 10.069636 8.703396 9.673070 28 C 6.767535 9.480055 9.958358 9.170688 10.148289 29 C 6.299396 8.779565 8.772988 8.418660 9.386737 30 C 4.984026 7.641625 7.563951 7.034991 8.002538 31 C 8.197073 10.736623 11.212897 10.596760 11.574228 32 H 7.352395 6.862053 5.487150 4.584143 3.633261 33 H 7.406484 7.252924 2.737489 4.923422 4.573388 34 H 3.017629 2.587236 4.482341 2.439893 2.839517 35 H 6.318952 2.661237 4.490209 6.026298 6.368705 36 H 3.733843 5.619406 3.029016 3.327192 4.060500 37 H 2.444684 6.689560 8.096049 5.282427 6.154304 38 H 4.431526 8.051531 9.368722 7.234339 8.165401 39 H 6.775467 9.895690 11.082356 9.497826 10.454982 40 H 7.123143 9.273169 8.913358 9.030829 9.981004 41 H 4.918527 7.250575 6.642637 6.581296 7.521460 42 H 5.267520 6.497723 2.223948 3.351865 3.512622 43 H 4.666344 6.967070 3.798582 2.601307 2.690488 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197844 6.630634 6.149575 0.000000 10 N 15.698889 14.237262 13.665001 7.611656 0.000000 11 C 1.353761 1.319045 2.091558 7.830979 15.431862 12 C 1.321300 2.197955 1.339581 7.200877 14.602700 13 C 3.608950 2.433212 1.453655 4.892217 12.323643 14 C 4.483201 2.890357 2.442524 3.774906 11.368318 15 C 4.964646 3.795939 3.315071 3.604321 10.971904 16 C 5.587299 4.289880 4.231859 4.024670 11.128753 17 C 6.168412 5.236123 5.156157 4.838935 11.391374 18 C 6.432267 5.899465 5.522307 5.126683 11.274913 19 C 5.688629 5.399935 4.754820 5.073068 11.463731 20 C 4.802667 4.316096 3.553933 4.522372 11.463241 21 C 5.793026 4.353299 3.768813 2.409291 9.945570 22 C 7.090695 5.402216 5.044679 1.299104 8.870258 23 C 9.187268 7.247391 7.169110 2.303199 7.766203 24 C 9.310103 7.570341 7.251759 1.377652 6.860300 25 C 10.641167 8.983548 8.579167 2.458619 5.385856 26 C 11.817343 10.044930 9.752034 3.743088 4.826390 27 C 13.052272 11.344966 10.983825 4.878465 3.505831 28 C 13.232918 11.694424 11.182821 5.072183 2.591206 29 C 12.202573 10.805765 10.184539 4.219944 3.506286 30 C 10.875454 9.433803 8.845841 2.835792 4.827462 31 C 14.591940 13.099001 12.550736 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589242 16.196312 33 H 2.149183 3.226976 2.128954 7.345730 14.520890 34 H 5.902449 4.280907 4.497681 4.101860 11.203498 35 H 7.464378 6.980974 6.605614 5.585752 11.055438 36 H 6.046558 4.896465 4.044340 2.566721 9.704553 37 H 10.040474 8.017352 8.055465 3.346268 7.734421 38 H 11.857255 9.960680 9.809648 4.102906 5.626907 39 H 13.960181 12.182589 11.890658 5.843230 3.488303 40 H 12.521768 11.278964 10.552442 4.848543 3.489129 41 H 10.100679 8.806575 8.111354 2.457394 5.644127 42 H 3.934453 3.309116 2.068717 4.954268 12.123396 43 H 4.151324 2.778068 2.083239 5.079062 12.379986 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481926 2.538638 0.000000 14 C 4.070896 3.611980 1.516217 0.000000 15 C 4.720516 4.144227 2.695929 1.567984 0.000000 16 C 5.116279 5.057335 3.898180 2.589652 1.478399 17 C 5.834426 5.739489 4.984158 3.819870 2.449524 18 C 6.397224 5.871704 5.300961 4.368273 2.816590 19 C 5.874427 4.961610 4.502956 3.884549 2.437620 20 C 4.942446 3.921776 3.176037 2.672440 1.468761 21 C 5.500303 4.800126 2.594259 1.467373 1.580378 22 C 6.623022 6.177008 3.871084 2.617121 2.687373 23 C 8.502915 8.397734 6.064534 4.789396 4.902352 24 C 8.808774 8.382799 6.024600 4.833291 4.740811 25 C 10.211181 9.655211 7.301361 6.185116 5.972720 26 C 11.292238 10.882429 8.499350 7.339254 7.181450 27 C 12.584900 12.072724 9.697264 8.585148 8.355015 28 C 12.902936 12.175663 9.859264 8.844174 8.507634 29 C 11.977599 11.100288 8.855126 7.920852 7.522630 30 C 10.613670 9.797239 7.528479 6.552872 6.197484 31 C 14.299398 13.510975 11.215717 10.236608 9.863025 32 H 1.080589 3.137188 4.464567 4.892117 5.500404 33 H 3.150956 1.079889 2.879946 4.054623 4.431494 34 H 5.195488 5.483840 4.174844 2.766731 2.218504 35 H 7.453128 6.918797 6.345327 5.377942 3.813677 36 H 5.973243 4.902678 2.750856 2.174934 2.208851 37 H 9.268184 9.315236 7.001966 5.728549 5.882071 38 H 11.217607 11.003674 8.618546 7.404146 7.350140 39 H 13.432604 13.013958 10.621286 9.482138 9.287269 40 H 12.407925 11.373750 9.223790 8.393315 7.924218 41 H 9.942471 8.981403 6.797593 5.919200 5.502458 42 H 4.148706 2.668296 1.085134 2.174779 2.907749 43 H 3.892969 3.180759 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446140 0.000000 19 C 2.772565 2.378439 1.349006 0.000000 20 C 2.436825 2.723940 2.345387 1.333447 0.000000 21 C 2.638996 3.742990 4.083559 3.662191 2.647697 22 C 3.118520 4.179439 4.711540 4.633938 3.879997 23 C 4.785102 5.670593 6.419867 6.697465 6.157719 24 C 4.861996 5.630191 6.080584 6.236730 5.774410 25 C 6.107230 6.701651 6.966501 7.141309 6.828254 26 C 7.154996 7.721497 8.096307 8.395821 8.118212 27 C 8.359963 8.825190 9.067476 9.361566 9.174528 28 C 8.658026 9.038340 9.058730 9.245197 9.130465 29 C 7.822415 8.191363 8.070330 8.127991 8.011284 30 C 6.521009 6.991017 6.966493 7.000603 6.782288 31 C 10.017494 10.326112 10.263175 10.451467 10.406031 32 H 5.663719 6.312874 7.000937 6.629897 5.798579 33 H 5.513546 6.102975 5.986142 4.899009 3.914093 34 H 1.081342 2.108004 3.394889 3.853741 3.427200 35 H 3.307615 2.181855 1.088657 2.160202 3.324110 36 H 3.477843 4.397163 4.403680 3.725828 2.718625 37 H 5.620930 6.456258 7.292674 7.671445 7.171161 38 H 7.190141 7.817258 8.373570 8.754044 8.426292 39 H 9.207091 9.664526 9.977525 10.338924 10.161297 40 H 8.326453 8.617298 8.319613 8.282222 8.231936 41 H 5.995392 6.454786 6.287351 6.171916 5.937124 42 H 4.304651 5.236401 5.258221 4.251641 2.951455 43 H 4.680550 5.870346 6.284349 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365237 0.000000 25 C 4.864288 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447338 6.306966 5.211373 4.269112 2.794650 29 C 6.478527 5.512634 4.953627 3.762258 2.420058 30 C 5.120031 4.128586 3.772887 2.484439 1.398628 31 C 8.822948 7.722899 6.621440 5.702782 4.228332 32 H 6.331521 7.342505 9.050891 9.478833 10.911695 33 H 5.010690 6.458486 8.786998 8.609265 9.786040 34 H 2.952387 3.073167 4.322039 4.697049 6.031763 35 H 4.930172 5.374196 6.847943 6.425664 7.132368 36 H 1.084756 2.125568 4.475302 3.907858 4.939759 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737089 2.160561 39 H 8.228583 6.869501 5.064282 4.650165 3.402000 40 H 6.932064 6.144216 5.894671 4.629253 3.402384 41 H 4.457883 3.726133 4.039134 2.673900 2.143534 42 H 2.759947 4.148505 6.475224 6.207033 7.351429 43 H 3.058080 4.073733 6.035758 6.087748 7.361574 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433683 2.452539 3.717616 32 H 11.926158 13.247700 13.643730 12.776347 11.401923 33 H 11.074112 12.194462 12.175068 11.023374 9.775629 34 H 6.937175 8.214141 8.682691 7.986761 6.666611 35 H 8.197584 9.055973 8.980079 8.023811 7.045957 36 H 6.270649 7.329703 7.304786 6.205607 4.916456 37 H 2.911666 4.247242 5.289121 5.314835 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867357 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631883 9.740233 9.747612 8.640827 7.374807 43 H 8.487620 9.693490 9.917347 8.980538 7.666663 31 32 33 34 35 31 C 0.000000 32 H 15.054404 0.000000 33 H 13.461862 4.166399 0.000000 34 H 10.072980 5.610097 6.085660 0.000000 35 H 10.098868 8.023007 6.978771 4.187789 0.000000 36 H 8.618857 6.900893 4.882267 3.961429 5.184875 37 H 6.628396 9.737022 9.759627 5.032261 7.665593 38 H 4.579111 11.772889 11.295689 6.812701 8.525567 39 H 2.673605 14.052536 13.176720 8.981663 9.940980 40 H 2.673769 13.255207 11.196422 8.610015 8.217598 41 H 4.593547 10.782940 8.885409 6.287612 6.416674 42 H 11.050149 5.198662 2.576492 4.789631 6.248937 43 H 11.272792 4.796774 3.545926 4.768901 7.313934 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634001 2.243057 0.000000 39 H 8.333271 4.693602 2.450812 0.000000 40 H 6.514222 6.336645 4.950915 4.297953 0.000000 41 H 4.097765 4.789948 4.289929 4.949505 2.475367 42 H 2.495266 7.476718 8.882207 10.717142 8.887355 43 H 3.194469 6.906367 8.551329 10.578024 9.394785 41 42 43 41 H 0.000000 42 H 6.536361 0.000000 43 H 7.010386 1.774698 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): 0.3202122 0.0637648 0.0616382 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 2859.4099311128 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000010 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3196. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2418 2028. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3196. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2465 2408. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 A.U. after 4 cycles NFock= 4 Conv=0.22D-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 -0.000000992 0.000000115 -0.000000508 2 9 0.000000620 0.000001921 -0.000000466 3 9 0.000001403 -0.000000087 0.000000649 4 8 -0.000000448 -0.000000001 -0.000000193 5 1 -0.000000397 0.000000070 -0.000000226 6 7 0.000000882 -0.000000142 0.000000496 7 7 0.000000059 -0.000000103 0.000000062 8 7 0.000000452 -0.000000424 0.000000384 9 7 -0.000000261 -0.000000234 -0.000000044 10 7 -0.000000652 -0.000000566 -0.000000066 11 6 0.000000362 0.000000054 0.000000142 12 6 0.000000883 -0.000000420 0.000000558 13 6 0.000000214 -0.000000678 0.000000374 14 6 0.000000067 -0.000000126 0.000000126 15 6 0.000000491 0.000000169 0.000000153 16 6 0.000000319 0.000000924 -0.000000227 17 6 0.000000811 0.000001366 -0.000000184 18 6 0.000001336 0.000001288 0.000000129 19 6 0.000001413 0.000000779 0.000000400 20 6 0.000001085 0.000000285 0.000000436 21 6 0.000000091 -0.000000225 0.000000101 22 6 -0.000000315 -0.000000145 -0.000000106 23 6 -0.000001166 0.000000045 -0.000000572 24 6 -0.000000742 -0.000000131 -0.000000285 25 6 -0.000000720 -0.000000228 -0.000000253 26 6 -0.000001197 -0.000000120 -0.000000513 27 6 -0.000001174 -0.000000205 -0.000000471 28 6 -0.000000685 -0.000000391 -0.000000134 29 6 -0.000000213 -0.000000517 0.000000102 30 6 -0.000000226 -0.000000412 0.000000060 31 6 -0.000000659 -0.000000512 -0.000000151 32 1 0.000000195 0.000000319 -0.000000030 33 1 0.000001254 -0.000000660 0.000000856 34 1 -0.000000093 0.000000963 -0.000000428 35 1 0.000001543 0.000001558 0.000000095 36 1 0.000000360 -0.000000558 0.000000404 37 1 -0.000001570 0.000000163 -0.000000802 38 1 -0.000001566 0.000000029 -0.000000755 39 1 -0.000001534 -0.000000126 -0.000000675 40 1 0.000000164 -0.000000662 0.000000337 41 1 0.000000126 -0.000000503 0.000000253 42 1 0.000000611 -0.000000850 0.000000628 43 1 -0.000000128 -0.000001022 0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001921 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000080 RMS 0.000000018 Search for a local minimum. Step number 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 25 26 28 39 69 DE= 2.77D-11 DEPred=-1.45D-11 R=-1.91D+00 Trust test=-1.91D+00 RLast= 3.38D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 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 1 0 1 0 Eigenvalues --- 0.00007 0.00081 0.00214 0.00310 0.00886 Eigenvalues --- 0.01190 0.01440 0.01533 0.01632 0.01831 Eigenvalues --- 0.01866 0.01948 0.02003 0.02030 0.02096 Eigenvalues --- 0.02126 0.02166 0.02170 0.02190 0.02218 Eigenvalues --- 0.02232 0.02238 0.02274 0.02330 0.02374 Eigenvalues --- 0.02458 0.02552 0.02597 0.02644 0.02798 Eigenvalues --- 0.03053 0.03754 0.04217 0.05160 0.05635 Eigenvalues --- 0.05821 0.05880 0.06546 0.06693 0.07320 Eigenvalues --- 0.07535 0.08307 0.09189 0.10121 0.12557 Eigenvalues --- 0.13069 0.14106 0.15664 0.15882 0.15933 Eigenvalues --- 0.15958 0.16000 0.16003 0.16016 0.16064 Eigenvalues --- 0.16534 0.17649 0.19433 0.20273 0.21293 Eigenvalues --- 0.22002 0.22408 0.22894 0.22905 0.23905 Eigenvalues --- 0.24014 0.24240 0.24355 0.24600 0.24986 Eigenvalues --- 0.25121 0.25827 0.26085 0.26550 0.27738 Eigenvalues --- 0.29300 0.29699 0.30622 0.31678 0.32226 Eigenvalues --- 0.33118 0.34145 0.34397 0.34915 0.35033 Eigenvalues --- 0.35169 0.35294 0.35374 0.35434 0.35467 Eigenvalues --- 0.35479 0.35611 0.35633 0.35823 0.35895 Eigenvalues --- 0.36013 0.36181 0.36805 0.40557 0.42287 Eigenvalues --- 0.42752 0.43289 0.43533 0.46033 0.46118 Eigenvalues --- 0.46876 0.47727 0.48158 0.49082 0.49203 Eigenvalues --- 0.50614 0.51014 0.51893 0.53133 0.53488 Eigenvalues --- 0.54245 0.56067 0.56980 0.58953 0.60721 Eigenvalues --- 0.64934 0.67408 1.30008 Eigenvalue 1 is 7.13D-05 Eigenvector: D25 D24 D23 D87 D88 1 0.29352 0.29269 0.26864 0.24763 0.24670 D57 D85 D86 D53 D58 1 0.23538 0.22082 0.21990 0.21755 0.18472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-7.46771389D-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: 0.74461 0.25539 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000334 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.24083 0.00000 0.00000 0.00000 0.00000 3.24083 R3 2.54101 -0.00000 -0.00000 -0.00000 -0.00000 2.54101 R4 2.55794 0.00000 -0.00000 -0.00000 -0.00000 2.55794 R5 1.85483 0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60610 -0.00000 0.00000 0.00000 0.00000 2.60610 R7 2.55824 -0.00000 0.00000 -0.00000 0.00000 2.55824 R8 2.49689 -0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 -0.00000 -0.00000 2.49263 R11 2.53144 0.00000 -0.00000 -0.00000 -0.00000 2.53144 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 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-0.00000 -0.00000 -0.00000 0.00026 D91 0.00011 0.00000 -0.00000 -0.00000 -0.00000 0.00011 D92 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D93 -3.14144 0.00000 0.00000 -0.00000 0.00000 -3.14144 D94 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 D95 0.00014 0.00000 0.00000 -0.00000 0.00000 0.00014 D96 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D98 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D100 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00026 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14127 0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D104 0.00019 0.00000 0.00000 -0.00000 0.00000 0.00019 D105 0.00013 0.00000 -0.00000 -0.00000 -0.00000 0.00013 D106 3.14158 0.00000 -0.00000 -0.00000 -0.00000 3.14158 D107 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 D108 -0.00022 0.00000 -0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 -0.00000 -0.00000 0.00000 -0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 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=-1.650376D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732997 5.276207 7.319068 2 9 0 -1.124204 7.878474 3.771819 3 9 0 3.834183 9.718464 3.960930 4 8 0 3.139122 5.677422 4.877599 5 1 0 3.376298 5.429706 3.957927 6 7 0 5.318603 7.406514 0.969539 7 7 0 4.495068 6.001966 2.519028 8 7 0 4.997050 7.113081 3.110122 9 7 0 2.016972 7.547534 8.471806 10 7 0 -0.448171 9.374189 15.437702 11 6 0 4.708232 6.228162 1.237125 12 6 0 5.478261 7.936408 2.169354 13 6 0 4.934063 7.260063 4.554954 14 6 0 3.530429 6.987294 5.059256 15 6 0 2.380825 8.044523 4.920504 16 6 0 1.044597 7.520297 4.566461 17 6 0 0.090875 8.347871 4.105470 18 6 0 0.283499 9.778400 4.193820 19 6 0 1.558974 10.217552 4.182605 20 6 0 2.589628 9.395881 4.384321 21 6 0 3.039598 7.615141 6.291359 22 6 0 2.290491 6.927902 7.363242 23 6 0 1.090010 5.482127 8.895549 24 6 0 1.333203 6.743663 9.357343 25 6 0 0.942604 7.293535 10.668627 26 6 0 0.246727 6.522396 11.606457 27 6 0 -0.113099 7.052087 12.832625 28 6 0 0.221083 8.374177 13.142832 29 6 0 0.915981 9.154802 12.215125 30 6 0 1.270679 8.614355 10.991063 31 6 0 -0.149307 8.927531 14.412500 32 1 0 4.413367 5.519019 0.476965 33 1 0 5.925103 8.892292 2.399088 34 1 0 0.837677 6.466715 4.694723 35 1 0 -0.579289 10.398640 4.430616 36 1 0 3.646664 8.420294 6.691230 37 1 0 0.580418 4.667284 9.387220 38 1 0 -0.020090 5.496119 11.383148 39 1 0 -0.651972 6.446608 13.551967 40 1 0 1.174814 10.179400 12.455827 41 1 0 1.808887 9.212655 10.267038 42 1 0 5.278750 8.256673 4.810837 43 1 0 5.595401 6.522572 5.016207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245795 0.000000 3 F 5.951951 5.292158 0.000000 4 O 2.845862 4.923751 4.201596 0.000000 5 H 3.744498 5.126951 4.313132 0.981535 0.000000 6 N 7.596794 7.041682 4.061654 4.797168 4.075632 7 N 5.585351 6.055328 4.040818 2.739849 1.910382 8 N 5.634126 6.204307 2.977273 2.938875 2.485832 9 N 2.562884 5.662719 5.325711 4.204149 5.167985 10 N 9.352174 11.780790 12.254525 11.749491 12.726772 11 C 6.837271 6.570047 4.512791 4.002308 3.132785 12 C 6.900958 6.794394 3.014707 4.231924 3.728377 13 C 4.671492 6.139898 2.757959 2.414678 2.476546 14 C 3.356386 4.910937 2.959372 1.379088 1.913834 15 C 3.719726 3.692192 2.415597 2.485965 2.958849 16 C 3.617551 2.337401 3.602832 2.807139 3.190253 17 C 4.739082 1.344647 3.988956 4.125444 4.396756 18 C 5.669035 2.401965 3.558818 5.043824 5.341553 19 C 5.855302 3.583222 2.339830 4.857228 5.126072 20 C 5.130133 4.058354 1.353602 3.791069 4.065858 21 C 2.869496 4.873878 3.238245 2.400704 3.214716 22 C 1.743802 5.045994 4.663255 2.909003 3.875531 23 C 1.714972 6.074359 7.058860 4.514524 5.441504 24 C 2.543193 6.206829 6.650234 4.946344 5.920677 25 C 3.989221 7.223560 7.696409 6.400979 7.377684 26 C 4.705708 8.068454 9.029882 7.372751 8.335958 27 C 6.079567 9.154423 10.069637 8.703396 9.673070 28 C 6.767535 9.480053 9.958360 9.170688 10.148289 29 C 6.299396 8.779567 8.772990 8.418659 9.386736 30 C 4.984026 7.641628 7.563953 7.034991 8.002538 31 C 8.197073 10.736621 11.212898 10.596760 11.574228 32 H 7.352395 6.862054 5.487149 4.584143 3.633261 33 H 7.406485 7.252927 2.737490 4.923423 4.573389 34 H 3.017630 2.587236 4.482340 2.439893 2.839517 35 H 6.318950 2.661237 4.490209 6.026298 6.368705 36 H 3.733843 5.619406 3.029018 3.327192 4.060500 37 H 2.444684 6.689560 8.096050 5.282426 6.154304 38 H 4.431526 8.051523 9.368721 7.234339 8.165401 39 H 6.775467 9.895683 11.082356 9.497827 10.454982 40 H 7.123143 9.273174 8.913360 9.030828 9.981003 41 H 4.918527 7.250581 6.642640 6.581296 7.521459 42 H 5.267520 6.497724 2.223948 3.351865 3.512623 43 H 4.666343 6.967071 3.798582 2.601307 2.690488 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197845 6.630634 6.149575 0.000000 10 N 15.698890 14.237262 13.665001 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830979 15.431862 12 C 1.321300 2.197955 1.339581 7.200878 14.602700 13 C 3.608950 2.433212 1.453655 4.892217 12.323642 14 C 4.483202 2.890356 2.442524 3.774906 11.368318 15 C 4.964646 3.795939 3.315072 3.604321 10.971904 16 C 5.587300 4.289880 4.231860 4.024670 11.128753 17 C 6.168415 5.236123 5.156159 4.838934 11.391373 18 C 6.432270 5.899466 5.522308 5.126681 11.274910 19 C 5.688632 5.399936 4.754821 5.073066 11.463729 20 C 4.802668 4.316096 3.553933 4.522372 11.463241 21 C 5.793026 4.353299 3.768813 2.409291 9.945570 22 C 7.090696 5.402215 5.044679 1.299104 8.870258 23 C 9.187268 7.247391 7.169110 2.303199 7.766203 24 C 9.310104 7.570341 7.251759 1.377652 6.860300 25 C 10.641167 8.983548 8.579167 2.458619 5.385856 26 C 11.817343 10.044930 9.752035 3.743088 4.826390 27 C 13.052272 11.344966 10.983825 4.878465 3.505831 28 C 13.232918 11.694424 11.182821 5.072183 2.591206 29 C 12.202573 10.805764 10.184539 4.219944 3.506286 30 C 10.875454 9.433803 8.845841 2.835792 4.827462 31 C 14.591940 13.099001 12.550736 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589241 16.196312 33 H 2.149183 3.226976 2.128954 7.345731 14.520891 34 H 5.902450 4.280906 4.497681 4.101861 11.203500 35 H 7.464382 6.980975 6.605616 5.585749 11.055434 36 H 6.046559 4.896465 4.044340 2.566721 9.704553 37 H 10.040474 8.017351 8.055465 3.346268 7.734421 38 H 11.857255 9.960680 9.809649 4.102906 5.626907 39 H 13.960182 12.182589 11.890659 5.843230 3.488303 40 H 12.521769 11.278964 10.552441 4.848543 3.489129 41 H 10.100680 8.806574 8.111353 2.457394 5.644127 42 H 3.934453 3.309116 2.068717 4.954268 12.123395 43 H 4.151324 2.778069 2.083239 5.079062 12.379985 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481926 2.538638 0.000000 14 C 4.070896 3.611981 1.516217 0.000000 15 C 4.720516 4.144227 2.695928 1.567984 0.000000 16 C 5.116279 5.057336 3.898180 2.589653 1.478400 17 C 5.834428 5.739492 4.984158 3.819870 2.449524 18 C 6.397226 5.871707 5.300961 4.368273 2.816589 19 C 5.874429 4.961613 4.502956 3.884549 2.437620 20 C 4.942446 3.921778 3.176037 2.672440 1.468761 21 C 5.500303 4.800126 2.594259 1.467374 1.580378 22 C 6.623022 6.177009 3.871083 2.617121 2.687373 23 C 8.502915 8.397734 6.064534 4.789396 4.902352 24 C 8.808774 8.382800 6.024600 4.833291 4.740811 25 C 10.211181 9.655212 7.301361 6.185116 5.972720 26 C 11.292238 10.882430 8.499351 7.339255 7.181449 27 C 12.584900 12.072725 9.697265 8.585148 8.355014 28 C 12.902936 12.175663 9.859264 8.844174 8.507634 29 C 11.977599 11.100288 8.855125 7.920852 7.522632 30 C 10.613670 9.797240 7.528478 6.552872 6.197485 31 C 14.299398 13.510976 11.215717 10.236608 9.863025 32 H 1.080589 3.137188 4.464567 4.892117 5.500403 33 H 3.150956 1.079889 2.879946 4.054624 4.431496 34 H 5.195487 5.483840 4.174844 2.766731 2.218504 35 H 7.453130 6.918800 6.345327 5.377941 3.813677 36 H 5.973243 4.902678 2.750856 2.174934 2.208851 37 H 9.268184 9.315236 7.001966 5.728549 5.882071 38 H 11.217607 11.003675 8.618548 7.404147 7.350138 39 H 13.432604 13.013959 10.621287 9.482139 9.287268 40 H 12.407925 11.373750 9.223789 8.393314 7.924220 41 H 9.942471 8.981403 6.797591 5.919200 5.502460 42 H 4.148706 2.668296 1.085134 2.174779 2.907748 43 H 3.892969 3.180759 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446140 0.000000 19 C 2.772565 2.378439 1.349006 0.000000 20 C 2.436824 2.723940 2.345387 1.333447 0.000000 21 C 2.638996 3.742990 4.083558 3.662190 2.647697 22 C 3.118520 4.179438 4.711538 4.633936 3.879997 23 C 4.785102 5.670593 6.419866 6.697464 6.157719 24 C 4.861996 5.630190 6.080582 6.236729 5.774410 25 C 6.107230 6.701650 6.966499 7.141307 6.828254 26 C 7.154994 7.721493 8.096301 8.395817 8.118210 27 C 8.359961 8.825186 9.067471 9.361562 9.174527 28 C 8.658026 9.038339 9.058728 9.245196 9.130465 29 C 7.822417 8.191364 8.070331 8.127992 8.011286 30 C 6.521011 6.991019 6.966494 7.000604 6.782289 31 C 10.017494 10.326111 10.263173 10.451465 10.406031 32 H 5.663719 6.312875 7.000939 6.629898 5.798579 33 H 5.513548 6.102978 5.986146 4.899012 3.914095 34 H 1.081342 2.108004 3.394890 3.853740 3.427200 35 H 3.307615 2.181855 1.088657 2.160202 3.324110 36 H 3.477843 4.397162 4.403679 3.725827 2.718625 37 H 5.620930 6.456258 7.292672 7.671445 7.171161 38 H 7.190137 7.817251 8.373562 8.754038 8.426289 39 H 9.207088 9.664520 9.977518 10.338919 10.161295 40 H 8.326457 8.617302 8.319616 8.282224 8.231938 41 H 5.995397 6.454792 6.287356 6.171920 5.937127 42 H 4.304651 5.236401 5.258221 4.251641 2.951455 43 H 4.680550 5.870346 6.284349 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365237 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447338 6.306966 5.211373 4.269112 2.794650 29 C 6.478527 5.512634 4.953627 3.762258 2.420058 30 C 5.120031 4.128586 3.772887 2.484439 1.398628 31 C 8.822948 7.722899 6.621440 5.702782 4.228332 32 H 6.331521 7.342504 9.050891 9.478833 10.911695 33 H 5.010691 6.458487 8.786999 8.609266 9.786041 34 H 2.952387 3.073168 4.322040 4.697050 6.031764 35 H 4.930170 5.374193 6.847940 6.425661 7.132364 36 H 1.084756 2.125568 4.475302 3.907858 4.939759 37 H 4.931712 3.482991 1.079533 2.208829 2.944551 38 H 6.307001 4.852672 2.724090 2.737089 2.160561 39 H 8.228583 6.869501 5.064283 4.650165 3.402000 40 H 6.932064 6.144216 5.894671 4.629253 3.402384 41 H 4.457883 3.726133 4.039134 2.673900 2.143534 42 H 2.759947 4.148505 6.475224 6.207033 7.351429 43 H 3.058079 4.073733 6.035757 6.087748 7.361574 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433682 2.452539 3.717616 32 H 11.926158 13.247700 13.643730 12.776347 11.401923 33 H 11.074113 12.194463 12.175069 11.023375 9.775630 34 H 6.937174 8.214140 8.682693 7.986764 6.666615 35 H 8.197576 9.055965 8.980075 8.023811 7.045958 36 H 6.270649 7.329703 7.304786 6.205606 4.916455 37 H 2.911666 4.247242 5.289121 5.314835 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867357 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631884 9.740234 9.747612 8.640826 7.374806 43 H 8.487621 9.693491 9.917347 8.980536 7.666660 31 32 33 34 35 31 C 0.000000 32 H 15.054404 0.000000 33 H 13.461863 4.166399 0.000000 34 H 10.072981 5.610096 6.085661 0.000000 35 H 10.098863 8.023009 6.978775 4.187789 0.000000 36 H 8.618857 6.900893 4.882268 3.961430 5.184873 37 H 6.628396 9.737022 9.759627 5.032263 7.665591 38 H 4.579111 11.772888 11.295691 6.812698 8.525556 39 H 2.673605 14.052536 13.176721 8.981661 9.940970 40 H 2.673769 13.255207 11.196423 8.610020 8.217601 41 H 4.593547 10.782940 8.885409 6.287617 6.416678 42 H 11.050149 5.198662 2.576492 4.789631 6.248936 43 H 11.272791 4.796774 3.545925 4.768901 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634002 2.243057 0.000000 39 H 8.333272 4.693602 2.450812 0.000000 40 H 6.514221 6.336645 4.950915 4.297953 0.000000 41 H 4.097763 4.789948 4.289929 4.949505 2.475367 42 H 2.495266 7.476718 8.882209 10.717143 8.887353 43 H 3.194468 6.906367 8.551332 10.578026 9.394782 41 42 43 41 H 0.000000 42 H 6.536358 0.000000 43 H 7.010382 1.774698 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): 0.3202121 0.0637648 0.0616382 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 2859.4099220789 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2670. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2290 1632. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2670. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 1177 245. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 A.U. after 2 cycles NFock= 2 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 -0.000000995 0.000000117 -0.000000518 2 9 0.000000599 0.000001905 -0.000000480 3 9 0.000001475 -0.000000065 0.000000635 4 8 -0.000000448 0.000000022 -0.000000189 5 1 -0.000000392 0.000000066 -0.000000241 6 7 0.000000858 -0.000000142 0.000000482 7 7 0.000000072 -0.000000125 0.000000060 8 7 0.000000442 -0.000000425 0.000000397 9 7 -0.000000249 -0.000000242 -0.000000041 10 7 -0.000000658 -0.000000555 -0.000000044 11 6 0.000000366 0.000000072 0.000000143 12 6 0.000000888 -0.000000420 0.000000547 13 6 0.000000208 -0.000000685 0.000000397 14 6 0.000000084 -0.000000134 0.000000144 15 6 0.000000472 0.000000117 0.000000138 16 6 0.000000315 0.000000921 -0.000000207 17 6 0.000000854 0.000001469 -0.000000162 18 6 0.000001307 0.000001203 0.000000130 19 6 0.000001329 0.000000873 0.000000369 20 6 0.000001074 0.000000222 0.000000499 21 6 0.000000104 -0.000000250 0.000000091 22 6 -0.000000322 -0.000000138 -0.000000114 23 6 -0.000001176 0.000000046 -0.000000579 24 6 -0.000000730 -0.000000124 -0.000000276 25 6 -0.000000720 -0.000000228 -0.000000253 26 6 -0.000001170 -0.000000134 -0.000000494 27 6 -0.000001139 -0.000000202 -0.000000457 28 6 -0.000000689 -0.000000387 -0.000000134 29 6 -0.000000252 -0.000000515 0.000000099 30 6 -0.000000257 -0.000000395 0.000000051 31 6 -0.000000646 -0.000000531 -0.000000191 32 1 0.000000199 0.000000321 -0.000000027 33 1 0.000001251 -0.000000654 0.000000856 34 1 -0.000000090 0.000000977 -0.000000419 35 1 0.000001571 0.000001546 0.000000067 36 1 0.000000361 -0.000000553 0.000000395 37 1 -0.000001578 0.000000163 -0.000000805 38 1 -0.000001538 0.000000020 -0.000000742 39 1 -0.000001504 -0.000000140 -0.000000664 40 1 0.000000136 -0.000000653 0.000000321 41 1 0.000000098 -0.000000491 0.000000241 42 1 0.000000610 -0.000000852 0.000000626 43 1 -0.000000124 -0.000001020 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001905 RMS 0.000000651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000030 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 25 26 28 39 70 DE= 2.50D-11 DEPred=-1.65D-12 R=-1.52D+01 Trust test=-1.52D+01 RLast= 1.35D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 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 1 0 1 0 Eigenvalues --- 0.00011 0.00015 0.00237 0.00353 0.00912 Eigenvalues --- 0.01198 0.01302 0.01538 0.01630 0.01831 Eigenvalues --- 0.01866 0.01950 0.01988 0.02022 0.02098 Eigenvalues --- 0.02126 0.02140 0.02170 0.02189 0.02218 Eigenvalues --- 0.02232 0.02238 0.02267 0.02326 0.02361 Eigenvalues --- 0.02477 0.02547 0.02588 0.02644 0.02775 Eigenvalues --- 0.02998 0.03806 0.04007 0.05175 0.05601 Eigenvalues --- 0.05820 0.05886 0.06566 0.06699 0.07371 Eigenvalues --- 0.07535 0.08505 0.09173 0.10083 0.12385 Eigenvalues --- 0.13143 0.13945 0.15617 0.15881 0.15951 Eigenvalues --- 0.15996 0.16001 0.16005 0.16017 0.16125 Eigenvalues --- 0.16508 0.17757 0.19920 0.20273 0.21303 Eigenvalues --- 0.21985 0.22371 0.22821 0.22913 0.23900 Eigenvalues --- 0.24105 0.24226 0.24485 0.24624 0.24987 Eigenvalues --- 0.25191 0.25840 0.26139 0.26867 0.28352 Eigenvalues --- 0.29504 0.29802 0.30885 0.31958 0.32103 Eigenvalues --- 0.33071 0.34105 0.34469 0.34917 0.35062 Eigenvalues --- 0.35198 0.35319 0.35398 0.35443 0.35476 Eigenvalues --- 0.35508 0.35616 0.35736 0.35842 0.35954 Eigenvalues --- 0.36035 0.36206 0.36960 0.40539 0.42291 Eigenvalues --- 0.42566 0.42783 0.43744 0.46044 0.46453 Eigenvalues --- 0.46900 0.47901 0.48204 0.49137 0.49644 Eigenvalues --- 0.50786 0.51896 0.52466 0.53146 0.53967 Eigenvalues --- 0.54352 0.56542 0.57441 0.59895 0.60762 Eigenvalues --- 0.64961 0.67993 1.34495 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-2.14458560D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37634 0.62366 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000549 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.24083 0.00000 -0.00000 0.00000 0.00000 3.24083 R3 2.54101 0.00000 0.00000 -0.00000 -0.00000 2.54101 R4 2.55794 0.00000 0.00000 0.00000 0.00000 2.55794 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60610 -0.00000 -0.00000 0.00000 0.00000 2.60610 R7 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R8 2.49689 -0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56053 0.00000 -0.00000 0.00000 0.00000 2.56053 R10 2.49263 -0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53144 0.00000 0.00000 0.00000 0.00000 2.53144 R12 2.74701 0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 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-0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 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 0.000005 0.000004 NO Predicted change in Energy=-2.082677D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732985 5.276211 7.319063 2 9 0 -1.124204 7.878474 3.771808 3 9 0 3.834182 9.718465 3.960929 4 8 0 3.139121 5.677422 4.877599 5 1 0 3.376299 5.429706 3.957929 6 7 0 5.318608 7.406513 0.969543 7 7 0 4.495072 6.001965 2.519032 8 7 0 4.997052 7.113080 3.110126 9 7 0 2.016969 7.547535 8.471806 10 7 0 -0.448160 9.374185 15.437707 11 6 0 4.708237 6.228161 1.237128 12 6 0 5.478264 7.936407 2.169358 13 6 0 4.934063 7.260064 4.554958 14 6 0 3.530427 6.987294 5.059257 15 6 0 2.380823 8.044523 4.920501 16 6 0 1.044596 7.520297 4.566455 17 6 0 0.090875 8.347872 4.105462 18 6 0 0.283498 9.778400 4.193815 19 6 0 1.558973 10.217552 4.182603 20 6 0 2.589627 9.395882 4.384319 21 6 0 3.039593 7.615143 6.291358 22 6 0 2.290485 6.927904 7.363241 23 6 0 1.090001 5.482129 8.895546 24 6 0 1.333199 6.743664 9.357342 25 6 0 0.942603 7.293535 10.668628 26 6 0 0.246731 6.522395 11.606460 27 6 0 -0.113092 7.052084 12.832630 28 6 0 0.221089 8.374176 13.142835 29 6 0 0.915982 9.154802 12.215126 30 6 0 1.270677 8.614355 10.991063 31 6 0 -0.149298 8.927529 14.412504 32 1 0 4.413373 5.519017 0.476968 33 1 0 5.925105 8.892292 2.399092 34 1 0 0.837676 6.466715 4.694714 35 1 0 -0.579291 10.398639 4.430610 36 1 0 3.646657 8.420297 6.691230 37 1 0 0.580407 4.667288 9.387216 38 1 0 -0.020083 5.496117 11.383152 39 1 0 -0.651960 6.446605 13.551974 40 1 0 1.174813 10.179400 12.455827 41 1 0 1.808880 9.212656 10.267035 42 1 0 5.278748 8.256674 4.810840 43 1 0 5.595399 6.522573 5.016213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245791 0.000000 3 F 5.951951 5.292157 0.000000 4 O 2.845863 4.923752 4.201597 0.000000 5 H 3.744498 5.126952 4.313133 0.981535 0.000000 6 N 7.596794 7.041680 4.061654 4.797168 4.075632 7 N 5.585351 6.055328 4.040819 2.739849 1.910381 8 N 5.634126 6.204307 2.977275 2.938875 2.485832 9 N 2.562884 5.662726 5.325712 4.204148 5.167984 10 N 9.352174 11.780806 12.254527 11.749490 12.726772 11 C 6.837270 6.570046 4.512791 4.002308 3.132785 12 C 6.900958 6.794393 3.014707 4.231923 3.728377 13 C 4.671493 6.139898 2.757960 2.414678 2.476546 14 C 3.356386 4.910938 2.959372 1.379088 1.913834 15 C 3.719724 3.692192 2.415598 2.485965 2.958849 16 C 3.617548 2.337401 3.602832 2.807139 3.190253 17 C 4.739078 1.344647 3.988955 4.125445 4.396757 18 C 5.669030 2.401965 3.558818 5.043824 5.341555 19 C 5.855299 3.583222 2.339830 4.857228 5.126073 20 C 5.130131 4.058354 1.353602 3.791069 4.065859 21 C 2.869496 4.873878 3.238246 2.400704 3.214716 22 C 1.743802 5.045996 4.663256 2.909003 3.875531 23 C 1.714972 6.074361 7.058861 4.514524 5.441505 24 C 2.543193 6.206836 6.650236 4.946344 5.920677 25 C 3.989221 7.223571 7.696411 6.400978 7.377684 26 C 4.705708 8.068468 9.029884 7.372751 8.335958 27 C 6.079568 9.154439 10.069639 8.703395 9.673070 28 C 6.767536 9.480068 9.958361 9.170688 10.148289 29 C 6.299396 8.779578 8.772992 8.418659 9.386736 30 C 4.984026 7.641637 7.563954 7.034990 8.002538 31 C 8.197074 10.736637 11.212900 10.596759 11.574228 32 H 7.352394 6.862053 5.487149 4.584143 3.633261 33 H 7.406485 7.252926 2.737491 4.923423 4.573388 34 H 3.017630 2.587236 4.482340 2.439893 2.839516 35 H 6.318944 2.661237 4.490209 6.026298 6.368706 36 H 3.733844 5.619405 3.029019 3.327192 4.060500 37 H 2.444684 6.689561 8.096051 5.282427 6.154304 38 H 4.431526 8.051538 9.368724 7.234339 8.165401 39 H 6.775467 9.895701 11.082359 9.497826 10.454982 40 H 7.123143 9.273184 8.913361 9.030828 9.981003 41 H 4.918526 7.250586 6.642640 6.581295 7.521459 42 H 5.267521 6.497724 2.223950 3.351865 3.512623 43 H 4.666346 6.967071 3.798584 2.601307 2.690489 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197844 6.630633 6.149574 0.000000 10 N 15.698889 14.237261 13.664999 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830978 15.431861 12 C 1.321300 2.197955 1.339581 7.200877 14.602698 13 C 3.608950 2.433212 1.453655 4.892215 12.323638 14 C 4.483201 2.890356 2.442524 3.774906 11.368317 15 C 4.964645 3.795938 3.315071 3.604324 10.971908 16 C 5.587298 4.289879 4.231859 4.024676 11.128762 17 C 6.168414 5.236124 5.156159 4.838939 11.391385 18 C 6.432271 5.899468 5.522310 5.126684 11.274920 19 C 5.688634 5.399938 4.754823 5.073068 11.463735 20 C 4.802668 4.316097 3.553935 4.522374 11.463246 21 C 5.793026 4.353299 3.768813 2.409291 9.945569 22 C 7.090695 5.402215 5.044679 1.299104 8.870258 23 C 9.187267 7.247391 7.169110 2.303199 7.766203 24 C 9.310103 7.570340 7.251759 1.377652 6.860300 25 C 10.641167 8.983547 8.579166 2.458619 5.385856 26 C 11.817343 10.044929 9.752033 3.743088 4.826390 27 C 13.052272 11.344965 10.983824 4.878465 3.505831 28 C 13.232918 11.694423 11.182820 5.072183 2.591206 29 C 12.202572 10.805763 10.184537 4.219944 3.506286 30 C 10.875453 9.433802 8.845839 2.835792 4.827462 31 C 14.591939 13.099000 12.550734 6.472171 1.157524 32 H 2.150516 2.099985 3.132928 8.589241 16.196312 33 H 2.149183 3.226976 2.128954 7.345730 14.520888 34 H 5.902446 4.280903 4.497680 4.101869 11.203511 35 H 7.464383 6.980977 6.605617 5.585752 11.055446 36 H 6.046559 4.896466 4.044341 2.566719 9.704550 37 H 10.040474 8.017351 8.055465 3.346268 7.734421 38 H 11.857255 9.960680 9.809648 4.102906 5.626907 39 H 13.960181 12.182588 11.890657 5.843230 3.488302 40 H 12.521767 11.278962 10.552439 4.848543 3.489129 41 H 10.100678 8.806573 8.111351 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954266 12.123391 43 H 4.151325 2.778069 2.083239 5.079058 12.379978 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070895 3.611980 1.516217 0.000000 15 C 4.720515 4.144227 2.695928 1.567984 0.000000 16 C 5.116278 5.057335 3.898180 2.589653 1.478400 17 C 5.834427 5.739491 4.984159 3.819870 2.449525 18 C 6.397227 5.871708 5.300962 4.368273 2.816590 19 C 5.874430 4.961615 4.502957 3.884549 2.437620 20 C 4.942446 3.921778 3.176038 2.672440 1.468761 21 C 5.500303 4.800126 2.594260 1.467374 1.580378 22 C 6.623021 6.177008 3.871083 2.617121 2.687374 23 C 8.502914 8.397734 6.064533 4.789396 4.902353 24 C 8.808774 8.382799 6.024598 4.833291 4.740813 25 C 10.211180 9.655211 7.301358 6.185116 5.972723 26 C 11.292238 10.882429 8.499348 7.339254 7.181453 27 C 12.584900 12.072724 9.697261 8.585147 8.355018 28 C 12.902935 12.175662 9.859260 8.844173 8.507638 29 C 11.977598 11.100286 8.855122 7.920851 7.522635 30 C 10.613669 9.797238 7.528476 6.552871 6.197488 31 C 14.299397 13.510974 11.215713 10.236607 9.863029 32 H 1.080589 3.137188 4.464567 4.892116 5.500402 33 H 3.150956 1.079889 2.879946 4.054624 4.431495 34 H 5.195484 5.483838 4.174844 2.766731 2.218505 35 H 7.453131 6.918802 6.345328 5.377941 3.813677 36 H 5.973243 4.902679 2.750857 2.174935 2.208851 37 H 9.268184 9.315236 7.001966 5.728550 5.882071 38 H 11.217607 11.003674 8.618545 7.404147 7.350142 39 H 13.432604 13.013958 10.621283 9.482138 9.287273 40 H 12.407924 11.373749 9.223785 8.393313 7.924223 41 H 9.942470 8.981401 6.797589 5.919199 5.502462 42 H 4.148706 2.668296 1.085134 2.174779 2.907749 43 H 3.892970 3.180759 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344238 0.000000 18 C 2.411880 1.446141 0.000000 19 C 2.772565 2.378438 1.349006 0.000000 20 C 2.436824 2.723939 2.345387 1.333447 0.000000 21 C 2.638997 3.742990 4.083556 3.662188 2.647697 22 C 3.118523 4.179440 4.711538 4.633935 3.879997 23 C 4.785104 5.670594 6.419865 6.697462 6.157719 24 C 4.862001 5.630195 6.080585 6.236730 5.774411 25 C 6.107237 6.701658 6.966504 7.141310 6.828256 26 C 7.155003 7.721504 8.096310 8.395821 8.118214 27 C 8.359971 8.825198 9.067481 9.361568 9.174531 28 C 8.658035 9.038350 9.058737 9.245200 9.130468 29 C 7.822424 8.191373 8.070337 8.127995 8.011288 30 C 6.521017 6.991026 6.966499 7.000606 6.782291 31 C 10.017504 10.326123 10.263182 10.451470 10.406035 32 H 5.663716 6.312874 7.000940 6.629900 5.798580 33 H 5.513547 6.102977 5.986146 4.899014 3.914096 34 H 1.081342 2.108004 3.394890 3.853740 3.427200 35 H 3.307615 2.181855 1.088656 2.160202 3.324110 36 H 3.477844 4.397161 4.403677 3.725824 2.718624 37 H 5.620932 6.456258 7.292671 7.671442 7.171160 38 H 7.190147 7.817263 8.373571 8.754044 8.426293 39 H 9.207099 9.664533 9.977529 10.338925 10.161299 40 H 8.326463 8.617309 8.319621 8.282226 8.231940 41 H 5.995401 6.454795 6.287358 6.171919 5.937127 42 H 4.304651 5.236401 5.258221 4.251641 2.951455 43 H 4.680550 5.870347 6.284349 5.535388 4.205932 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365237 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975519 4.405998 3.776838 2.419854 28 C 7.447337 6.306966 5.211373 4.269112 2.794650 29 C 6.478526 5.512634 4.953627 3.762258 2.420058 30 C 5.120030 4.128586 3.772887 2.484439 1.398628 31 C 8.822947 7.722899 6.621440 5.702782 4.228332 32 H 6.331520 7.342504 9.050890 9.478833 10.911695 33 H 5.010691 6.458487 8.786999 8.609265 9.786039 34 H 2.952389 3.073172 4.322044 4.697057 6.031774 35 H 4.930168 5.374192 6.847938 6.425663 7.132370 36 H 1.084756 2.125568 4.475302 3.907856 4.939756 37 H 4.931712 3.482991 1.079533 2.208829 2.944551 38 H 6.307001 4.852673 2.724090 2.737089 2.160561 39 H 8.228583 6.869501 5.064283 4.650165 3.402000 40 H 6.932063 6.144216 5.894671 4.629253 3.402384 41 H 4.457882 3.726132 4.039134 2.673899 2.143534 42 H 2.759948 4.148505 6.475224 6.207031 7.351426 43 H 3.058080 4.073732 6.035757 6.087745 7.361569 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783512 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433682 2.452539 3.717616 32 H 11.926158 13.247700 13.643730 12.776346 11.401923 33 H 11.074112 12.194461 12.175067 11.023373 9.775628 34 H 6.937186 8.214152 8.682704 7.986773 6.666623 35 H 8.197585 9.055976 8.980085 8.023818 7.045963 36 H 6.270647 7.329700 7.304783 6.205603 4.916452 37 H 2.911666 4.247242 5.289121 5.314835 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402930 3.867032 40 H 3.867357 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631881 9.740230 9.747608 8.640823 7.374803 43 H 8.487615 9.693484 9.917341 8.980531 7.666656 31 32 33 34 35 31 C 0.000000 32 H 15.054404 0.000000 33 H 13.461860 4.166399 0.000000 34 H 10.072992 5.610091 6.085659 0.000000 35 H 10.098875 8.023010 6.978776 4.187789 0.000000 36 H 8.618854 6.900893 4.882269 3.961431 5.184871 37 H 6.628397 9.737022 9.759627 5.032266 7.665588 38 H 4.579111 11.772889 11.295689 6.812710 8.525567 39 H 2.673605 14.052537 13.176719 8.981674 9.940982 40 H 2.673769 13.255207 11.196421 8.610028 8.217607 41 H 4.593547 10.782939 8.885407 6.287623 6.416680 42 H 11.050144 5.198662 2.576492 4.789631 6.248936 43 H 11.272784 4.796775 3.545926 4.768901 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.633999 2.243057 0.000000 39 H 8.333269 4.693602 2.450813 0.000000 40 H 6.514218 6.336645 4.950914 4.297953 0.000000 41 H 4.097760 4.789948 4.289929 4.949505 2.475368 42 H 2.495267 7.476719 8.882206 10.717139 8.887350 43 H 3.194469 6.906367 8.551326 10.578019 9.394777 41 42 43 41 H 0.000000 42 H 6.536356 0.000000 43 H 7.010379 1.774698 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): 0.3202118 0.0637648 0.0616382 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 2859.4097629485 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1471. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 2467 2386. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1471. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2438 1694. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 A.U. after 2 cycles NFock= 2 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 -0.000000870 0.000000124 -0.000000454 2 9 0.000000536 0.000001877 -0.000000462 3 9 0.000001565 -0.000000091 0.000000615 4 8 -0.000000491 0.000000014 -0.000000158 5 1 -0.000000393 0.000000115 -0.000000233 6 7 0.000000850 -0.000000125 0.000000480 7 7 0.000000008 -0.000000182 0.000000018 8 7 0.000000446 -0.000000390 0.000000333 9 7 -0.000000310 -0.000000203 -0.000000168 10 7 -0.000000782 -0.000000380 0.000000228 11 6 0.000000347 0.000000078 0.000000186 12 6 0.000000939 -0.000000402 0.000000524 13 6 0.000000228 -0.000000701 0.000000444 14 6 0.000000083 -0.000000103 0.000000161 15 6 0.000000426 0.000000082 0.000000110 16 6 0.000000342 0.000000934 -0.000000211 17 6 0.000000930 0.000001596 -0.000000148 18 6 0.000001242 0.000001049 0.000000211 19 6 0.000001298 0.000001011 0.000000269 20 6 0.000001038 0.000000142 0.000000538 21 6 0.000000136 -0.000000345 0.000000117 22 6 -0.000000329 -0.000000074 -0.000000137 23 6 -0.000001186 -0.000000011 -0.000000566 24 6 -0.000000743 -0.000000150 -0.000000257 25 6 -0.000000725 -0.000000237 -0.000000253 26 6 -0.000001239 -0.000000163 -0.000000453 27 6 -0.000001201 -0.000000070 -0.000000453 28 6 -0.000000708 -0.000000336 -0.000000089 29 6 -0.000000248 -0.000000580 0.000000199 30 6 -0.000000194 -0.000000329 0.000000119 31 6 -0.000000490 -0.000000803 -0.000000662 32 1 0.000000198 0.000000337 -0.000000014 33 1 0.000001258 -0.000000660 0.000000860 34 1 -0.000000083 0.000000993 -0.000000395 35 1 0.000001600 0.000001548 0.000000072 36 1 0.000000399 -0.000000586 0.000000358 37 1 -0.000001579 0.000000151 -0.000000795 38 1 -0.000001577 0.000000028 -0.000000757 39 1 -0.000001547 -0.000000137 -0.000000722 40 1 0.000000185 -0.000000678 0.000000309 41 1 0.000000154 -0.000000502 0.000000276 42 1 0.000000618 -0.000000843 0.000000621 43 1 -0.000000132 -0.000000998 0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001877 RMS 0.000000660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000380 RMS 0.000000080 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 25 26 28 39 71 DE= -1.46D-11 DEPred=-2.08D-12 R= 6.99D+00 Trust test= 6.99D+00 RLast= 2.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 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 1 0 1 0 Eigenvalues --- 0.00053 0.00072 0.00103 0.00224 0.00640 Eigenvalues --- 0.01013 0.01454 0.01526 0.01643 0.01829 Eigenvalues --- 0.01866 0.01945 0.01976 0.02017 0.02108 Eigenvalues --- 0.02127 0.02169 0.02187 0.02193 0.02220 Eigenvalues --- 0.02230 0.02237 0.02245 0.02326 0.02362 Eigenvalues --- 0.02470 0.02551 0.02600 0.02655 0.02784 Eigenvalues --- 0.03115 0.03755 0.04076 0.04920 0.05637 Eigenvalues --- 0.05845 0.05871 0.06464 0.06712 0.07249 Eigenvalues --- 0.07394 0.07806 0.09145 0.09885 0.12472 Eigenvalues --- 0.12977 0.13492 0.15650 0.15878 0.15950 Eigenvalues --- 0.15965 0.16000 0.16005 0.16016 0.16058 Eigenvalues --- 0.16493 0.17666 0.19513 0.20286 0.21290 Eigenvalues --- 0.22005 0.22507 0.22898 0.22935 0.23899 Eigenvalues --- 0.23956 0.24187 0.24306 0.24585 0.24971 Eigenvalues --- 0.25103 0.25800 0.26020 0.26463 0.27671 Eigenvalues --- 0.29069 0.29533 0.30250 0.31744 0.32190 Eigenvalues --- 0.33113 0.33581 0.34363 0.34910 0.35045 Eigenvalues --- 0.35185 0.35291 0.35374 0.35419 0.35471 Eigenvalues --- 0.35478 0.35602 0.35635 0.35827 0.35901 Eigenvalues --- 0.35998 0.36152 0.36508 0.40627 0.42343 Eigenvalues --- 0.42750 0.43137 0.43585 0.45782 0.46054 Eigenvalues --- 0.46808 0.47244 0.48144 0.48941 0.49216 Eigenvalues --- 0.50845 0.50984 0.51908 0.53245 0.53432 Eigenvalues --- 0.54127 0.56144 0.57006 0.59080 0.60711 Eigenvalues --- 0.64944 0.66893 1.31504 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-1.19218954D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.16428 0.83572 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007208 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.24083 -0.00000 -0.00000 -0.00000 -0.00000 3.24083 R3 2.54101 0.00000 0.00000 -0.00000 -0.00000 2.54101 R4 2.55794 0.00000 -0.00000 0.00000 0.00000 2.55794 R5 1.85483 0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60610 -0.00000 -0.00000 -0.00000 -0.00000 2.60610 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49689 -0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56053 0.00000 -0.00000 0.00000 0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 -0.00000 -0.00000 2.49263 R11 2.53144 0.00000 -0.00000 0.00000 0.00000 2.53144 R12 2.74701 0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 -0.00000 -0.00000 -0.00000 2.45495 R14 2.60338 0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05061 0.00000 -0.00000 -0.00000 -0.00000 2.05061 R20 2.06492 -0.00000 -0.00000 0.00000 0.00000 2.06492 R21 2.96306 -0.00000 0.00000 0.00000 0.00000 2.96306 R22 2.77293 -0.00000 -0.00000 -0.00000 -0.00000 2.77293 R23 2.79377 -0.00000 -0.00000 -0.00000 -0.00000 2.79377 R24 2.77556 0.00000 -0.00000 -0.00000 -0.00000 2.77556 R25 2.98648 -0.00000 0.00000 0.00000 0.00000 2.98648 R26 2.54024 -0.00000 0.00000 -0.00000 -0.00000 2.54024 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73281 -0.00000 -0.00000 -0.00000 -0.00000 2.73281 R29 2.54925 0.00000 0.00000 0.00000 0.00000 2.54925 R30 2.05726 -0.00000 0.00000 -0.00000 -0.00000 2.05726 R31 2.51985 0.00000 0.00000 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-0.00000 -0.00000 0.00000 0.00000 -0.00025 D110 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 -0.00000 0.00000 0.00000 3.14148 D112 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000339 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-5.730051D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733082 5.276167 7.319096 2 9 0 -1.124198 7.878550 3.771911 3 9 0 3.834227 9.718457 3.960959 4 8 0 3.139110 5.677411 4.877579 5 1 0 3.376274 5.429701 3.957903 6 7 0 5.318544 7.406520 0.969508 7 7 0 4.495026 6.001960 2.518995 8 7 0 4.997031 7.113062 3.110093 9 7 0 2.016992 7.547518 8.471804 10 7 0 -0.448294 9.374227 15.437636 11 6 0 4.708165 6.228171 1.237090 12 6 0 5.478232 7.936397 2.169326 13 6 0 4.934073 7.260025 4.554928 14 6 0 3.530442 6.987273 5.059251 15 6 0 2.380855 8.044527 4.920531 16 6 0 1.044611 7.520328 4.566510 17 6 0 0.090897 8.347923 4.105541 18 6 0 0.283548 9.778447 4.193898 19 6 0 1.559030 10.217581 4.182667 20 6 0 2.589671 9.395887 4.384361 21 6 0 3.039645 7.615114 6.291369 22 6 0 2.290536 6.927876 7.363253 23 6 0 1.090081 5.482093 8.895571 24 6 0 1.333236 6.743643 9.357348 25 6 0 0.942608 7.293527 10.668619 26 6 0 0.246786 6.522370 11.606474 27 6 0 -0.113071 7.052073 12.832629 28 6 0 0.221024 8.374195 13.142795 29 6 0 0.915868 9.154838 12.215062 30 6 0 1.270599 8.614376 10.991015 31 6 0 -0.149400 8.927562 14.412446 32 1 0 4.413277 5.519041 0.476926 33 1 0 5.925088 8.892273 2.399065 34 1 0 0.837674 6.466749 4.694770 35 1 0 -0.579227 10.398699 4.430710 36 1 0 3.646730 8.420252 6.691241 37 1 0 0.580503 4.667246 9.387249 38 1 0 -0.019961 5.496067 11.383198 39 1 0 -0.651900 6.446580 13.551991 40 1 0 1.174634 10.179459 12.455733 41 1 0 1.808764 9.212691 10.266970 42 1 0 5.278782 8.256626 4.810820 43 1 0 5.595406 6.522515 5.016158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245852 0.000000 3 F 5.951960 5.292162 0.000000 4 O 2.845860 4.923749 4.201598 0.000000 5 H 3.744499 5.126958 4.313138 0.981535 0.000000 6 N 7.596790 7.041676 4.061654 4.797163 4.075627 7 N 5.585346 6.055334 4.040825 2.739847 1.910378 8 N 5.634115 6.204307 2.977276 2.938873 2.485828 9 N 2.562884 5.662654 5.325696 4.204153 5.167988 10 N 9.352175 11.780621 12.254492 11.749498 12.726777 11 C 6.837268 6.570048 4.512796 4.002303 3.132781 12 C 6.900949 6.794388 3.014704 4.231919 3.728372 13 C 4.671473 6.139897 2.757960 2.414677 2.476543 14 C 3.356380 4.910936 2.959374 1.379088 1.913835 15 C 3.719750 3.692191 2.415597 2.485967 2.958855 16 C 3.617593 2.337401 3.602835 2.807139 3.190262 17 C 4.739134 1.344647 3.988958 4.125443 4.396762 18 C 5.669086 2.401964 3.558818 5.043823 5.341558 19 C 5.855344 3.583224 2.339829 4.857231 5.126079 20 C 5.130157 4.058353 1.353602 3.791070 4.065863 21 C 2.869495 4.873875 3.238244 2.400706 3.214718 22 C 1.743803 5.045981 4.663252 2.909005 3.875534 23 C 1.714972 6.074366 7.058860 4.514524 5.441506 24 C 2.543193 6.206778 6.650224 4.946348 5.920680 25 C 3.989222 7.223470 7.696392 6.400984 7.377688 26 C 4.705710 8.068407 9.029873 7.372755 8.335962 27 C 6.079569 9.154345 10.069622 8.703401 9.673074 28 C 6.767537 9.479913 9.958332 9.170695 10.148294 29 C 6.299397 8.779384 8.772953 8.418667 9.386742 30 C 4.984027 7.641463 7.563919 7.034998 8.002543 31 C 8.197075 10.736463 11.212866 10.596767 11.574233 32 H 7.352395 6.862057 5.487155 4.584139 3.633257 33 H 7.406473 7.252915 2.737480 4.923418 4.573383 34 H 3.017669 2.587236 4.482344 2.439893 2.839530 35 H 6.319009 2.661233 4.490209 6.026299 6.368711 36 H 3.733835 5.619403 3.029014 3.327194 4.060502 37 H 2.444684 6.689581 8.096053 5.282426 6.154305 38 H 4.431528 8.051537 9.368723 7.234341 8.165404 39 H 6.775469 9.895633 11.082346 9.497831 10.454986 40 H 7.123144 9.272949 8.913313 9.030837 9.981009 41 H 4.918527 7.250379 6.642595 6.581303 7.521464 42 H 5.267501 6.497724 2.223950 3.351865 3.512621 43 H 4.666310 6.967069 3.798584 2.601306 2.690482 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197840 6.630637 6.149580 0.000000 10 N 15.698886 14.237271 13.665019 7.611656 0.000000 11 C 1.353761 1.319045 2.091558 7.830976 15.431858 12 C 1.321300 2.197955 1.339581 7.200878 14.602709 13 C 3.608950 2.433211 1.453654 4.892232 12.323678 14 C 4.483199 2.890357 2.442524 3.774908 11.368323 15 C 4.964640 3.795942 3.315070 3.604297 10.971859 16 C 5.587296 4.289886 4.231860 4.024623 11.128661 17 C 6.168406 5.236127 5.156157 4.838878 11.391242 18 C 6.432256 5.899466 5.522304 5.126632 11.274778 19 C 5.688620 5.399939 4.754819 5.073033 11.463635 20 C 4.802661 4.316099 3.553932 4.522347 11.463184 21 C 5.793022 4.353299 3.768811 2.409291 9.945571 22 C 7.090692 5.402216 5.044678 1.299103 8.870258 23 C 9.187263 7.247388 7.169105 2.303198 7.766204 24 C 9.310099 7.570343 7.251763 1.377652 6.860300 25 C 10.641163 8.983551 8.579174 2.458619 5.385856 26 C 11.817339 10.044932 9.752038 3.743089 4.826389 27 C 13.052268 11.344970 10.983832 4.878465 3.505829 28 C 13.232914 11.694431 11.182835 5.072183 2.591206 29 C 12.202568 10.805773 10.184557 4.219944 3.506287 30 C 10.875449 9.433811 8.845857 2.835792 4.827463 31 C 14.591935 13.099009 12.550751 6.472171 1.157524 32 H 2.150516 2.099985 3.132928 8.589236 16.196300 33 H 2.149184 3.226975 2.128953 7.345730 14.520903 34 H 5.902452 4.280917 4.497685 4.101809 11.203406 35 H 7.464366 6.980975 6.605611 5.585698 11.055275 36 H 6.046556 4.896466 4.044339 2.566733 9.704572 37 H 10.040469 8.017348 8.055459 3.346267 7.734421 38 H 11.857252 9.960680 9.809646 4.102906 5.626905 39 H 13.960178 12.182591 11.890662 5.843230 3.488299 40 H 12.521763 11.278975 10.552464 4.848543 3.489131 41 H 10.100674 8.806584 8.111373 2.457393 5.644129 42 H 3.934455 3.309116 2.068717 4.954283 12.123434 43 H 4.151325 2.778064 2.083238 5.079092 12.380055 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481926 2.538638 0.000000 14 C 4.070894 3.611978 1.516217 0.000000 15 C 4.720514 4.144220 2.695928 1.567986 0.000000 16 C 5.116281 5.057331 3.898180 2.589652 1.478399 17 C 5.834426 5.739483 4.984157 3.819869 2.449523 18 C 6.397219 5.871694 5.300960 4.368273 2.816589 19 C 5.874425 4.961601 4.502958 3.884553 2.437622 20 C 4.942444 3.921770 3.176039 2.672443 1.468761 21 C 5.500301 4.800122 2.594258 1.467373 1.580379 22 C 6.623020 6.177005 3.871085 2.617120 2.687370 23 C 8.502911 8.397728 6.064528 4.789392 4.902358 24 C 8.808771 8.382799 6.024609 4.833292 4.740797 25 C 10.211177 9.655214 7.301379 6.185118 5.972694 26 C 11.292236 10.882429 8.499359 7.339255 7.181438 27 C 12.584898 12.072726 9.697280 8.585149 8.354994 28 C 12.902932 12.175669 9.859293 8.844178 8.507595 29 C 11.977595 11.100297 8.855165 7.920857 7.522577 30 C 10.613666 9.797246 7.528514 6.552876 6.197434 31 C 14.299394 13.510982 11.215749 10.236612 9.862981 32 H 1.080589 3.137188 4.464566 4.892116 5.500403 33 H 3.150956 1.079889 2.879946 4.054620 4.431484 34 H 5.195495 5.483841 4.174845 2.766729 2.218504 35 H 7.453122 6.918786 6.345328 5.377943 3.813678 36 H 5.973242 4.902675 2.750856 2.174935 2.208851 37 H 9.268181 9.315230 7.001957 5.728545 5.882080 38 H 11.217605 11.003671 8.618542 7.404145 7.350145 39 H 13.432601 13.013959 10.621296 9.482139 9.287257 40 H 12.407920 11.373762 9.223838 8.393321 7.924152 41 H 9.942465 8.981412 6.797638 5.919206 5.502391 42 H 4.148707 2.668298 1.085134 2.174779 2.907749 43 H 3.892967 3.180762 1.092710 2.117057 3.557949 16 17 18 19 20 16 C 0.000000 17 C 1.344238 0.000000 18 C 2.411879 1.446140 0.000000 19 C 2.772568 2.378441 1.349007 0.000000 20 C 2.436824 2.723939 2.345385 1.333447 0.000000 21 C 2.638993 3.742989 4.083560 3.662196 2.647699 22 C 3.118509 4.179430 4.711535 4.633938 3.879995 23 C 4.785106 5.670603 6.419882 6.697479 6.157725 24 C 4.861962 5.630151 6.080550 6.236710 5.774394 25 C 6.107175 6.701579 6.966434 7.141263 6.828224 26 C 7.154966 7.721460 8.096275 8.395801 8.118198 27 C 8.359917 8.825128 9.067419 9.361527 9.174503 28 C 8.657947 9.038229 9.058619 9.245119 9.130417 29 C 7.822311 8.191217 8.070179 8.127882 8.011218 30 C 6.520911 6.990884 6.966357 7.000505 6.782227 31 C 10.017407 10.325988 10.263049 10.451376 10.405976 32 H 5.663722 6.312874 7.000934 6.629895 5.798579 33 H 5.513538 6.102963 5.986126 4.898994 3.914082 34 H 1.081343 2.108004 3.394889 3.853744 3.427200 35 H 3.307614 2.181853 1.088656 2.160202 3.324108 36 H 3.477840 4.397161 4.403682 3.725833 2.718627 37 H 5.620943 6.456279 7.292698 7.671467 7.171171 38 H 7.190145 7.817267 8.373585 8.754059 8.426298 39 H 9.207060 9.664485 9.977489 10.338901 10.161281 40 H 8.326328 8.617118 8.319421 8.282079 8.231851 41 H 5.995271 6.454619 6.287175 6.171784 5.937042 42 H 4.304651 5.236402 5.258222 4.251644 2.951457 43 H 4.680550 5.870345 6.284349 5.535391 4.205934 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890044 2.424743 0.000000 24 C 3.615455 2.219635 1.365237 0.000000 25 C 4.864288 3.588322 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023627 2.507569 1.399437 27 C 7.283180 5.975519 4.406000 3.776838 2.419854 28 C 7.447339 6.306966 5.211374 4.269112 2.794650 29 C 6.478527 5.512633 4.953628 3.762258 2.420058 30 C 5.120031 4.128585 3.772887 2.484439 1.398628 31 C 8.822948 7.722898 6.621441 5.702783 4.228332 32 H 6.331519 7.342502 9.050888 9.478828 10.911688 33 H 5.010684 6.458482 8.786991 8.609264 9.786042 34 H 2.952380 3.073149 4.322035 4.697008 6.031703 35 H 4.930175 5.374194 6.847962 6.425629 7.132292 36 H 1.084757 2.125570 4.475299 3.907864 4.939770 37 H 4.931711 3.482990 1.079534 2.208829 2.944551 38 H 6.307001 4.852673 2.724092 2.737089 2.160561 39 H 8.228584 6.869502 5.064285 4.650165 3.402000 40 H 6.932064 6.144216 5.894672 4.629252 3.402384 41 H 4.457883 3.726132 4.039134 2.673899 2.143534 42 H 2.759945 4.148506 6.475217 6.207042 7.351447 43 H 3.058080 4.073737 6.035749 6.087768 7.361610 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783512 2.421099 1.397461 0.000000 30 C 2.409040 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433682 2.452539 3.717616 32 H 11.926154 13.247694 13.643720 12.776334 11.401912 33 H 11.074111 12.194464 12.175076 11.023386 9.775639 34 H 6.937139 8.214089 8.682611 7.986660 6.666516 35 H 8.197549 9.055907 8.979947 8.023630 7.045798 36 H 6.270654 7.329711 7.304802 6.205629 4.916477 37 H 2.911668 4.247244 5.289122 5.314835 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397529 39 H 2.144392 1.083716 2.155258 3.402930 3.867032 40 H 3.867357 3.403054 2.154160 1.083850 2.145715 41 H 3.387015 3.865789 3.390333 2.143752 1.082517 42 H 8.631891 9.740249 9.747643 8.640869 7.374845 43 H 8.487638 9.693521 9.917405 8.980614 7.666731 31 32 33 34 35 31 C 0.000000 32 H 15.054393 0.000000 33 H 13.461871 4.166399 0.000000 34 H 10.072892 5.610106 6.085656 0.000000 35 H 10.098716 8.023001 6.978755 4.187788 0.000000 36 H 8.618874 6.900892 4.882263 3.961422 5.184879 37 H 6.628398 9.737020 9.759619 5.032267 7.665625 38 H 4.579111 11.772888 11.295684 6.812696 8.525589 39 H 2.673605 14.052532 13.176720 8.981625 9.940940 40 H 2.673768 13.255192 11.196439 8.609896 8.217365 41 H 4.593547 10.782926 8.885422 6.287498 6.416467 42 H 11.050183 5.198663 2.576494 4.789631 6.248938 43 H 11.272856 4.796771 3.545930 4.768900 7.313935 36 37 38 39 40 36 H 0.000000 37 H 5.545743 0.000000 38 H 6.633999 2.243059 0.000000 39 H 8.333276 4.693604 2.450813 0.000000 40 H 6.514249 6.336646 4.950914 4.297952 0.000000 41 H 4.097795 4.789948 4.289929 4.949504 2.475368 42 H 2.495265 7.476709 8.882202 10.717151 8.887408 43 H 3.194471 6.906353 8.551324 10.578045 9.394879 41 42 43 41 H 0.000000 42 H 6.536411 0.000000 43 H 7.010473 1.774698 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): 0.3202142 0.0637652 0.0616383 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 2859.4113176927 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000016 0.000007 -0.000002 Rot= 1.000000 -0.000000 0.000001 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 2275. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 2461 2409. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 2275. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2002 760. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000000877 0.000000315 -0.000000447 2 9 0.000000568 0.000001914 -0.000000541 3 9 0.000001074 -0.000000440 0.000000817 4 8 -0.000000764 -0.000000244 0.000000228 5 1 -0.000000387 0.000000341 -0.000000272 6 7 0.000000839 -0.000000211 0.000000516 7 7 -0.000000073 -0.000000184 0.000000110 8 7 0.000000449 -0.000000554 -0.000000052 9 7 -0.000000071 -0.000000223 0.000000101 10 7 -0.000000798 -0.000000055 0.000000756 11 6 0.000000497 0.000000163 0.000000133 12 6 0.000000837 -0.000000203 0.000000751 13 6 0.000000387 -0.000000788 0.000000426 14 6 0.000000676 0.000000268 -0.000000161 15 6 0.000000267 0.000000002 0.000000284 16 6 0.000000505 0.000000694 -0.000000235 17 6 0.000000582 0.000001491 -0.000000156 18 6 0.000001086 0.000001339 0.000000043 19 6 0.000001722 0.000000320 0.000000534 20 6 0.000001676 0.000000790 0.000000226 21 6 -0.000000304 -0.000000211 0.000000127 22 6 -0.000000332 -0.000000084 -0.000000272 23 6 -0.000001556 -0.000000037 -0.000000370 24 6 -0.000000582 -0.000000305 -0.000000408 25 6 -0.000000810 -0.000000352 -0.000000263 26 6 -0.000001260 -0.000000262 -0.000000259 27 6 -0.000001250 -0.000000614 -0.000000746 28 6 -0.000000482 -0.000000192 -0.000000405 29 6 -0.000000034 -0.000000525 -0.000000203 30 6 -0.000000236 0.000000032 0.000000145 31 6 -0.000000671 -0.000001051 -0.000000663 32 1 0.000000232 0.000000319 0.000000012 33 1 0.000001296 -0.000000670 0.000000772 34 1 -0.000000073 0.000000925 -0.000000399 35 1 0.000001439 0.000001638 0.000000118 36 1 0.000000439 -0.000000655 0.000000266 37 1 -0.000001591 0.000000194 -0.000000825 38 1 -0.000001561 0.000000073 -0.000000721 39 1 -0.000001566 -0.000000194 -0.000000678 40 1 0.000000224 -0.000000582 0.000000320 41 1 0.000000108 -0.000000505 0.000000393 42 1 0.000000619 -0.000000818 0.000000597 43 1 -0.000000244 -0.000000857 0.000000404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001914 RMS 0.000000687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000977 RMS 0.000000141 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 25 26 27 28 39 72 DE= 8.19D-12 DEPred=-5.73D-12 R=-1.43D+00 Trust test=-1.43D+00 RLast= 1.82D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 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 1 0 1 0 Eigenvalues --- 0.00059 0.00122 0.00125 0.00325 0.00561 Eigenvalues --- 0.01210 0.01329 0.01508 0.01627 0.01831 Eigenvalues --- 0.01857 0.01903 0.01971 0.02018 0.02062 Eigenvalues --- 0.02124 0.02128 0.02170 0.02179 0.02204 Eigenvalues --- 0.02222 0.02232 0.02244 0.02292 0.02373 Eigenvalues --- 0.02425 0.02520 0.02597 0.02629 0.02646 Eigenvalues --- 0.02925 0.03649 0.03880 0.05210 0.05635 Eigenvalues --- 0.05820 0.05866 0.06553 0.06701 0.07351 Eigenvalues --- 0.07493 0.08347 0.09115 0.10274 0.12458 Eigenvalues --- 0.13026 0.13613 0.15676 0.15878 0.15934 Eigenvalues --- 0.15950 0.16000 0.16003 0.16016 0.16093 Eigenvalues --- 0.16599 0.17656 0.20064 0.20238 0.21266 Eigenvalues --- 0.21992 0.22301 0.22846 0.22892 0.23890 Eigenvalues --- 0.24140 0.24201 0.24404 0.24556 0.24980 Eigenvalues --- 0.25168 0.25845 0.26073 0.26371 0.27956 Eigenvalues --- 0.28900 0.29557 0.30549 0.31836 0.32155 Eigenvalues --- 0.32963 0.33373 0.34334 0.34872 0.35012 Eigenvalues --- 0.35123 0.35285 0.35376 0.35429 0.35474 Eigenvalues --- 0.35484 0.35592 0.35673 0.35828 0.35903 Eigenvalues --- 0.36003 0.36155 0.36546 0.40533 0.42213 Eigenvalues --- 0.42696 0.42810 0.43673 0.45977 0.46136 Eigenvalues --- 0.46821 0.47422 0.48172 0.49138 0.49415 Eigenvalues --- 0.50570 0.51126 0.51918 0.53115 0.53532 Eigenvalues --- 0.54069 0.56064 0.57014 0.58944 0.60473 Eigenvalues --- 0.64904 0.66578 1.25841 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-1.85196960D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 1.00818 -0.00818 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010462 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.24083 0.00000 -0.00000 -0.00000 -0.00000 3.24083 R3 2.54101 0.00000 -0.00000 -0.00000 -0.00000 2.54101 R4 2.55794 -0.00000 0.00000 -0.00000 -0.00000 2.55794 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60610 0.00000 -0.00000 0.00000 0.00000 2.60610 R7 2.55824 -0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49689 -0.00000 -0.00000 0.00000 0.00000 2.49689 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 -0.00000 -0.00000 -0.00000 2.49263 R11 2.53144 0.00000 0.00000 -0.00000 -0.00000 2.53144 R12 2.74701 0.00000 -0.00000 0.00000 0.00000 2.74701 R13 2.45495 0.00000 -0.00000 0.00000 0.00000 2.45495 R14 2.60338 0.00000 -0.00000 0.00000 0.00000 2.60338 R15 2.18740 0.00000 -0.00000 0.00000 0.00000 2.18740 R16 2.04202 -0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05061 0.00000 -0.00000 -0.00000 -0.00000 2.05061 R20 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96306 -0.00000 0.00000 -0.00000 -0.00000 2.96306 R22 2.77293 -0.00000 -0.00000 0.00000 0.00000 2.77293 R23 2.79377 0.00000 -0.00000 0.00000 0.00000 2.79377 R24 2.77556 -0.00000 -0.00000 0.00000 0.00000 2.77556 R25 2.98648 -0.00000 0.00000 -0.00000 -0.00000 2.98648 R26 2.54024 0.00000 -0.00000 0.00000 0.00000 2.54024 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73281 0.00000 -0.00000 0.00000 0.00000 2.73281 R29 2.54925 0.00000 0.00000 -0.00000 -0.00000 2.54925 R30 2.05726 0.00000 -0.00000 0.00000 0.00000 2.05726 R31 2.51985 -0.00000 0.00000 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-0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D110 3.14140 0.00000 -0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000542 0.000006 NO RMS Displacement 0.000105 0.000004 NO Predicted change in Energy=-5.587812D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732984 5.276217 7.319066 2 9 0 -1.124204 7.878436 3.771769 3 9 0 3.834167 9.718470 3.960929 4 8 0 3.139128 5.677427 4.877610 5 1 0 3.376311 5.429707 3.957941 6 7 0 5.318612 7.406520 0.969551 7 7 0 4.495085 6.001970 2.519042 8 7 0 4.997054 7.113092 3.110134 9 7 0 2.016958 7.547544 8.471805 10 7 0 -0.448128 9.374171 15.437729 11 6 0 4.708250 6.228163 1.237139 12 6 0 5.478260 7.936420 2.169365 13 6 0 4.934060 7.260078 4.554965 14 6 0 3.530424 6.987303 5.059261 15 6 0 2.380812 8.044520 4.920491 16 6 0 1.044592 7.520282 4.566438 17 6 0 0.090868 8.347845 4.105431 18 6 0 0.283480 9.778376 4.193775 19 6 0 1.558951 10.217539 4.182571 20 6 0 2.589609 9.395878 4.384304 21 6 0 3.039578 7.615155 6.291356 22 6 0 2.290475 6.927913 7.363240 23 6 0 1.090004 5.482133 8.895551 24 6 0 1.333195 6.743670 9.357344 25 6 0 0.942604 7.293539 10.668633 26 6 0 0.246681 6.522416 11.606441 27 6 0 -0.113133 7.052101 12.832616 28 6 0 0.221106 8.374172 13.142848 29 6 0 0.916046 9.154782 12.215160 30 6 0 1.270733 8.614339 10.991093 31 6 0 -0.149272 8.927520 14.412521 32 1 0 4.413394 5.519014 0.476980 33 1 0 5.925093 8.892309 2.399098 34 1 0 0.837678 6.466699 4.694703 35 1 0 -0.579317 10.398609 4.430559 36 1 0 3.646631 8.420318 6.691226 37 1 0 0.580423 4.667287 9.387227 38 1 0 -0.020184 5.496156 11.383111 39 1 0 -0.652040 6.446635 13.551942 40 1 0 1.174921 10.179364 12.455882 41 1 0 1.808973 9.212627 10.267082 42 1 0 5.278741 8.256690 4.810847 43 1 0 5.595397 6.522590 5.016223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245796 0.000000 3 F 5.951947 5.292159 0.000000 4 O 2.845861 4.923751 4.201597 0.000000 5 H 3.744495 5.126945 4.313134 0.981535 0.000000 6 N 7.596793 7.041662 4.061653 4.797169 4.075634 7 N 5.585352 6.055316 4.040819 2.739852 1.910385 8 N 5.634126 6.204297 2.977273 2.938876 2.485833 9 N 2.562884 5.662748 5.325709 4.204146 5.167982 10 N 9.352174 11.780871 12.254531 11.749487 12.726769 11 C 6.837270 6.570028 4.512793 4.002310 3.132788 12 C 6.900957 6.794379 3.014705 4.231924 3.728379 13 C 4.671493 6.139896 2.757958 2.414677 2.476546 14 C 3.356386 4.910937 2.959369 1.379089 1.913834 15 C 3.719724 3.692191 2.415597 2.485964 2.958846 16 C 3.617551 2.337401 3.602833 2.807138 3.190249 17 C 4.739082 1.344647 3.988957 4.125444 4.396751 18 C 5.669034 2.401965 3.558818 5.043823 5.341549 19 C 5.855302 3.583222 2.339830 4.857228 5.126070 20 C 5.130131 4.058353 1.353602 3.791068 4.065857 21 C 2.869496 4.873880 3.238240 2.400704 3.214715 22 C 1.743803 5.046006 4.663252 2.909001 3.875528 23 C 1.714972 6.074382 7.058858 4.514521 5.441501 24 C 2.543192 6.206863 6.650233 4.946342 5.920674 25 C 3.989221 7.223609 7.696410 6.400976 7.377681 26 C 4.705708 8.068469 9.029877 7.372749 8.335955 27 C 6.079567 9.154454 10.069634 8.703393 9.673067 28 C 6.767535 9.480123 9.958363 9.170684 10.148286 29 C 6.299396 8.779666 8.772999 8.418655 9.386733 30 C 4.984026 7.641722 7.563961 7.034986 8.002535 31 C 8.197073 10.736698 11.212902 10.596756 11.574225 32 H 7.352394 6.862033 5.487152 4.584145 3.633264 33 H 7.406483 7.252913 2.737486 4.923422 4.573389 34 H 3.017631 2.587236 4.482341 2.439893 2.839512 35 H 6.318948 2.661237 4.490210 6.026297 6.368701 36 H 3.733845 5.619406 3.029008 3.327193 4.060501 37 H 2.444684 6.689588 8.096049 5.282424 6.154301 38 H 4.431526 8.051499 9.368711 7.234339 8.165398 39 H 6.775467 9.895695 11.082350 9.497825 10.454980 40 H 7.123143 9.273298 8.913374 9.030823 9.981000 41 H 4.918526 7.250702 6.642654 6.581289 7.521455 42 H 5.267521 6.497727 2.223950 3.351865 3.512623 43 H 4.666345 6.967067 3.798582 2.601302 2.690483 6 7 8 9 10 6 N 0.000000 7 N 2.247638 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197842 6.630633 6.149572 0.000000 10 N 15.698889 14.237260 13.664995 7.611656 0.000000 11 C 1.353761 1.319045 2.091559 7.830978 15.431862 12 C 1.321300 2.197955 1.339581 7.200875 14.602695 13 C 3.608950 2.433212 1.453655 4.892213 12.323631 14 C 4.483200 2.890357 2.442524 3.774904 11.368316 15 C 4.964639 3.795935 3.315068 3.604331 10.971926 16 C 5.587288 4.289872 4.231853 4.024690 11.128795 17 C 6.168398 5.236113 5.156150 4.838959 11.391438 18 C 6.432253 5.899457 5.522300 5.126704 11.274978 19 C 5.688618 5.399929 4.754814 5.073083 11.463779 20 C 4.802660 4.316092 3.553929 4.522381 11.463268 21 C 5.793024 4.353300 3.768813 2.409291 9.945570 22 C 7.090693 5.402215 5.044678 1.299104 8.870259 23 C 9.187266 7.247390 7.169108 2.303199 7.766203 24 C 9.310102 7.570340 7.251757 1.377652 6.860300 25 C 10.641165 8.983546 8.579163 2.458619 5.385856 26 C 11.817341 10.044930 9.752034 3.743089 4.826390 27 C 13.052270 11.344966 10.983823 4.878465 3.505830 28 C 13.232916 11.694421 11.182815 5.072183 2.591207 29 C 12.202570 10.805760 10.184529 4.219944 3.506287 30 C 10.875452 9.433799 8.845831 2.835792 4.827463 31 C 14.591938 13.098998 12.550728 6.472171 1.157524 32 H 2.150517 2.099985 3.132928 8.589241 16.196316 33 H 2.149184 3.226975 2.128953 7.345725 14.520882 34 H 5.902439 4.280899 4.497676 4.101880 11.203539 35 H 7.464365 6.980966 6.605608 5.585775 11.055518 36 H 6.046558 4.896468 4.044342 2.566716 9.704546 37 H 10.040473 8.017351 8.055463 3.346268 7.734420 38 H 11.857253 9.960683 9.809653 4.102906 5.626906 39 H 13.960180 12.182590 11.890659 5.843230 3.488300 40 H 12.521766 11.278958 10.552428 4.848544 3.489131 41 H 10.100676 8.806568 8.111339 2.457393 5.644129 42 H 3.934455 3.309116 2.068717 4.954264 12.123383 43 H 4.151324 2.778065 2.083239 5.079055 12.379963 11 12 13 14 15 11 C 0.000000 12 C 2.092870 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070895 3.611979 1.516217 0.000000 15 C 4.720510 4.144222 2.695929 1.567984 0.000000 16 C 5.116268 5.057326 3.898179 2.589653 1.478399 17 C 5.834412 5.739479 4.984157 3.819870 2.449525 18 C 6.397211 5.871694 5.300960 4.368272 2.816589 19 C 5.874417 4.961601 4.502956 3.884548 2.437620 20 C 4.942440 3.921770 3.176037 2.672439 1.468761 21 C 5.500302 4.800125 2.594262 1.467373 1.580379 22 C 6.623021 6.177006 3.871083 2.617120 2.687376 23 C 8.502914 8.397732 6.064531 4.789395 4.902357 24 C 8.808774 8.382796 6.024595 4.833290 4.740820 25 C 10.211180 9.655208 7.301354 6.185115 5.972733 26 C 11.292237 10.882428 8.499352 7.339254 7.181451 27 C 12.584900 12.072722 9.697263 8.585147 8.355020 28 C 12.902935 12.175658 9.859253 8.844171 8.507652 29 C 11.977599 11.100280 8.855107 7.920848 7.522660 30 C 10.613670 9.797232 7.528461 6.552868 6.197513 31 C 14.299398 13.510969 11.215705 10.236605 9.863044 32 H 1.080589 3.137189 4.464567 4.892117 5.500397 33 H 3.150957 1.079889 2.879945 4.054621 4.431489 34 H 5.195477 5.483832 4.174843 2.766732 2.218504 35 H 7.453115 6.918787 6.345327 5.377940 3.813676 36 H 5.973244 4.902678 2.750861 2.174935 2.208851 37 H 9.268184 9.315234 7.001962 5.728548 5.882077 38 H 11.217605 11.003676 8.618557 7.404148 7.350128 39 H 13.432603 13.013958 10.621289 9.482139 9.287269 40 H 12.407925 11.373740 9.223765 8.393310 7.924256 41 H 9.942470 8.981392 6.797565 5.919194 5.502500 42 H 4.148708 2.668298 1.085134 2.174780 2.907754 43 H 3.892968 3.180761 1.092710 2.117056 3.557949 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446141 0.000000 19 C 2.772565 2.378439 1.349006 0.000000 20 C 2.436824 2.723940 2.345387 1.333446 0.000000 21 C 2.638998 3.742992 4.083558 3.662190 2.647695 22 C 3.118529 4.179449 4.711547 4.633942 3.879998 23 C 4.785115 5.670611 6.419881 6.697474 6.157723 24 C 4.862016 5.630218 6.080608 6.236747 5.774418 25 C 6.107258 6.701689 6.966537 7.141335 6.828267 26 C 7.155001 7.721504 8.096311 8.395823 8.118211 27 C 8.359977 8.825210 9.067494 9.361578 9.174534 28 C 8.658063 9.038394 9.058784 9.245236 9.130486 29 C 7.822472 8.191446 8.070417 8.128055 8.011320 30 C 6.521066 6.991098 6.966576 7.000664 6.782322 31 C 10.017534 10.326171 10.263235 10.451510 10.406054 32 H 5.663706 6.312857 7.000923 6.629886 5.798573 33 H 5.513539 6.102965 5.986132 4.899000 3.914087 34 H 1.081343 2.108004 3.394889 3.853741 3.427200 35 H 3.307614 2.181855 1.088657 2.160203 3.324109 36 H 3.477844 4.397162 4.403677 3.725823 2.718621 37 H 5.620946 6.456279 7.292691 7.671457 7.171166 38 H 7.190122 7.817230 8.373540 8.754022 8.426277 39 H 9.207093 9.664527 9.977524 10.338922 10.161294 40 H 8.326526 8.617405 8.319727 8.282307 8.231984 41 H 5.995470 6.454896 6.287468 6.172004 5.937175 42 H 4.304655 5.236405 5.258226 4.251646 2.951460 43 H 4.680548 5.870344 6.284348 5.535388 4.205932 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975519 4.405998 3.776838 2.419854 28 C 7.447337 6.306966 5.211373 4.269112 2.794650 29 C 6.478526 5.512634 4.953627 3.762258 2.420058 30 C 5.120030 4.128586 3.772886 2.484439 1.398628 31 C 8.822947 7.722899 6.621440 5.702782 4.228332 32 H 6.331520 7.342503 9.050890 9.478833 10.911696 33 H 5.010687 6.458483 8.786995 8.609261 9.786034 34 H 2.952391 3.073178 4.322055 4.697071 6.031791 35 H 4.930170 5.374202 6.847957 6.425690 7.132409 36 H 1.084756 2.125567 4.475301 3.907854 4.939753 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852673 2.724090 2.737089 2.160561 39 H 8.228584 6.869502 5.064283 4.650165 3.402000 40 H 6.932063 6.144217 5.894671 4.629253 3.402384 41 H 4.457881 3.726132 4.039133 2.673899 2.143534 42 H 2.759950 4.148505 6.475221 6.207028 7.351421 43 H 3.058083 4.073732 6.035752 6.087740 7.361561 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421101 1.397462 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433682 2.452539 3.717616 32 H 11.926157 13.247699 13.643732 12.776350 11.401926 33 H 11.074110 12.194459 12.175060 11.023362 9.775618 34 H 6.937182 8.214156 8.682728 7.986814 6.666665 35 H 8.197587 9.055992 8.980144 8.023916 7.046056 36 H 6.270649 7.329701 7.304778 6.205593 4.916441 37 H 2.911666 4.247242 5.289120 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144392 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631885 9.740231 9.747600 8.640806 7.374786 43 H 8.487623 9.693487 9.917328 8.980504 7.666629 31 32 33 34 35 31 C 0.000000 32 H 15.054406 0.000000 33 H 13.461853 4.166400 0.000000 34 H 10.073018 5.610084 6.085653 0.000000 35 H 10.098941 8.022992 6.978762 4.187788 0.000000 36 H 8.618848 6.900894 4.882266 3.961432 5.184871 37 H 6.628396 9.737022 9.759623 5.032280 7.665611 38 H 4.579111 11.772885 11.295692 6.812685 8.525529 39 H 2.673605 14.052535 13.176719 8.981667 9.940976 40 H 2.673769 13.255212 11.196408 8.610082 8.217738 41 H 4.593547 10.782944 8.885393 6.287682 6.416812 42 H 11.050135 5.198663 2.576493 4.789634 6.248942 43 H 11.272770 4.796772 3.545928 4.768898 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545745 0.000000 38 H 6.634006 2.243057 0.000000 39 H 8.333272 4.693602 2.450813 0.000000 40 H 6.514204 6.336645 4.950915 4.297953 0.000000 41 H 4.097742 4.789947 4.289929 4.949505 2.475368 42 H 2.495271 7.476714 8.882218 10.717145 8.887326 43 H 3.194478 6.906359 8.551349 10.578031 9.394739 41 42 43 41 H 0.000000 42 H 6.536329 0.000000 43 H 7.010337 1.774698 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): 0.3202113 0.0637647 0.0616382 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 2859.4092043966 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000014 -0.000031 0.000016 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2022. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1031 316. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2022. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1843 675. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000000870 0.000000052 -0.000000561 2 9 0.000000395 0.000001816 -0.000000519 3 9 0.000001319 -0.000000192 0.000000664 4 8 -0.000000512 0.000000188 0.000000115 5 1 -0.000000320 0.000000075 -0.000000448 6 7 0.000000845 -0.000000010 0.000000240 7 7 -0.000000213 -0.000000316 0.000000400 8 7 0.000000464 -0.000000691 -0.000000077 9 7 -0.000000319 -0.000000354 0.000000110 10 7 -0.000000471 -0.000000651 -0.000000540 11 6 0.000000609 0.000000402 0.000000506 12 6 0.000000889 -0.000000523 0.000000726 13 6 0.000000032 -0.000000660 0.000000446 14 6 0.000000148 -0.000000468 -0.000000197 15 6 0.000000564 0.000000399 0.000000266 16 6 0.000000201 0.000000604 -0.000000174 17 6 0.000001135 0.000001792 -0.000000031 18 6 0.000001282 0.000001056 0.000000003 19 6 0.000001040 0.000000928 0.000000494 20 6 0.000001427 0.000000335 0.000000422 21 6 0.000000086 -0.000000305 0.000000046 22 6 -0.000000498 -0.000000102 -0.000000017 23 6 -0.000001254 0.000000138 -0.000000536 24 6 -0.000000589 -0.000000030 -0.000000390 25 6 -0.000000799 -0.000000200 -0.000000266 26 6 -0.000001111 -0.000000115 -0.000000375 27 6 -0.000001176 -0.000000180 -0.000000632 28 6 -0.000000614 -0.000000246 -0.000000189 29 6 -0.000000213 -0.000000666 0.000000089 30 6 -0.000000333 -0.000000332 0.000000018 31 6 -0.000000880 -0.000000521 0.000000361 32 1 0.000000248 0.000000375 -0.000000020 33 1 0.000001279 -0.000000625 0.000000707 34 1 -0.000000056 0.000000975 -0.000000403 35 1 0.000001594 0.000001598 0.000000052 36 1 0.000000504 -0.000000629 0.000000358 37 1 -0.000001624 0.000000148 -0.000000845 38 1 -0.000001539 -0.000000003 -0.000000741 39 1 -0.000001543 -0.000000158 -0.000000658 40 1 0.000000179 -0.000000638 0.000000326 41 1 0.000000149 -0.000000493 0.000000295 42 1 0.000000580 -0.000000791 0.000000580 43 1 -0.000000032 -0.000000982 0.000000394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001816 RMS 0.000000670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000485 RMS 0.000000090 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 25 26 28 39 73 DE= -1.14D-11 DEPred=-5.59D-11 R= 2.03D-01 Trust test= 2.03D-01 RLast= 2.71D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 0 ITU= -1 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 1 0 1 0 Eigenvalues --- 0.00032 0.00198 0.00239 0.00317 0.00784 Eigenvalues --- 0.01100 0.01229 0.01537 0.01627 0.01832 Eigenvalues --- 0.01862 0.01901 0.01989 0.02014 0.02041 Eigenvalues --- 0.02124 0.02159 0.02167 0.02175 0.02199 Eigenvalues --- 0.02220 0.02232 0.02241 0.02282 0.02357 Eigenvalues --- 0.02441 0.02530 0.02598 0.02633 0.02689 Eigenvalues --- 0.02888 0.03702 0.03925 0.05239 0.05609 Eigenvalues --- 0.05771 0.05863 0.06508 0.06710 0.07461 Eigenvalues --- 0.07511 0.08253 0.09135 0.09939 0.12431 Eigenvalues --- 0.13071 0.13962 0.15614 0.15840 0.15934 Eigenvalues --- 0.15950 0.15996 0.16002 0.16015 0.16107 Eigenvalues --- 0.16478 0.17692 0.20135 0.20294 0.21267 Eigenvalues --- 0.21980 0.22421 0.22630 0.22890 0.23912 Eigenvalues --- 0.24099 0.24222 0.24406 0.24579 0.24946 Eigenvalues --- 0.25088 0.25818 0.25947 0.26655 0.27743 Eigenvalues --- 0.29361 0.29726 0.30519 0.31813 0.32237 Eigenvalues --- 0.32896 0.33574 0.34392 0.34914 0.35032 Eigenvalues --- 0.35132 0.35326 0.35365 0.35430 0.35471 Eigenvalues --- 0.35480 0.35604 0.35656 0.35830 0.35897 Eigenvalues --- 0.36004 0.36196 0.36555 0.40255 0.41393 Eigenvalues --- 0.42376 0.42760 0.43342 0.46020 0.46248 Eigenvalues --- 0.46887 0.47589 0.48160 0.48662 0.49391 Eigenvalues --- 0.50918 0.51153 0.51918 0.53055 0.53484 Eigenvalues --- 0.54266 0.56081 0.57012 0.59060 0.60337 Eigenvalues --- 0.64825 0.65712 1.28734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-9.10839955D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62761 0.37239 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003052 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 0.00000 3.29531 R2 3.24083 0.00000 0.00000 0.00000 0.00000 3.24083 R3 2.54101 0.00000 0.00000 0.00000 0.00000 2.54101 R4 2.55794 -0.00000 0.00000 -0.00000 0.00000 2.55794 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60610 -0.00000 -0.00000 -0.00000 -0.00000 2.60610 R7 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R8 2.49689 -0.00000 -0.00000 -0.00000 -0.00000 2.49689 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53144 0.00000 0.00000 0.00000 0.00000 2.53144 R12 2.74701 -0.00000 -0.00000 0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 -0.00000 -0.00000 -0.00000 2.45495 R14 2.60338 -0.00000 -0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96306 0.00000 0.00000 0.00000 0.00000 2.96306 R22 2.77293 -0.00000 -0.00000 0.00000 -0.00000 2.77293 R23 2.79377 0.00000 -0.00000 0.00000 0.00000 2.79377 R24 2.77556 0.00000 -0.00000 0.00000 0.00000 2.77556 R25 2.98648 -0.00000 0.00000 -0.00000 -0.00000 2.98648 R26 2.54024 0.00000 -0.00000 0.00000 -0.00000 2.54024 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73281 -0.00000 -0.00000 -0.00000 -0.00000 2.73281 R29 2.54925 -0.00000 0.00000 -0.00000 -0.00000 2.54925 R30 2.05726 -0.00000 -0.00000 -0.00000 -0.00000 2.05726 R31 2.51985 0.00000 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0.00000 -0.00022 D109 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 -0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.056857D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732997 5.276207 7.319067 2 9 0 -1.124204 7.878460 3.771826 3 9 0 3.834179 9.718467 3.960936 4 8 0 3.139129 5.677421 4.877598 5 1 0 3.376306 5.429706 3.957926 6 7 0 5.318595 7.406520 0.969535 7 7 0 4.495072 6.001968 2.519028 8 7 0 4.997049 7.113086 3.110119 9 7 0 2.016980 7.547531 8.471809 10 7 0 -0.448175 9.374196 15.437696 11 6 0 4.708231 6.228165 1.237124 12 6 0 5.478253 7.936416 2.169349 13 6 0 4.934066 7.260068 4.554951 14 6 0 3.530433 6.987293 5.059257 15 6 0 2.380826 8.044520 4.920508 16 6 0 1.044599 7.520290 4.566467 17 6 0 0.090875 8.347862 4.105475 18 6 0 0.283494 9.778391 4.193824 19 6 0 1.558968 10.217547 4.182609 20 6 0 2.589624 9.395880 4.384326 21 6 0 3.039604 7.615139 6.291361 22 6 0 2.290498 6.927899 7.363245 23 6 0 1.090008 5.482127 8.895547 24 6 0 1.333206 6.743662 9.357344 25 6 0 0.942606 7.293535 10.668627 26 6 0 0.246710 6.522403 11.606448 27 6 0 -0.113118 7.052096 12.832616 28 6 0 0.221082 8.374180 13.142830 29 6 0 0.915999 9.154797 12.215131 30 6 0 1.270698 8.614348 10.991070 31 6 0 -0.149310 8.927535 14.412496 32 1 0 4.413368 5.519020 0.476965 33 1 0 5.925090 8.892302 2.399082 34 1 0 0.837682 6.466708 4.694730 35 1 0 -0.579296 10.398627 4.430621 36 1 0 3.646669 8.420292 6.691231 37 1 0 0.580412 4.667287 9.387217 38 1 0 -0.020120 5.496131 11.383134 39 1 0 -0.652006 6.446623 13.551951 40 1 0 1.174846 10.179390 12.455839 41 1 0 1.808920 9.212643 10.267050 42 1 0 5.278748 8.256679 4.810833 43 1 0 5.595407 6.522579 5.016202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245783 0.000000 3 F 5.951948 5.292159 0.000000 4 O 2.845866 4.923750 4.201597 0.000000 5 H 3.744502 5.126950 4.313134 0.981535 0.000000 6 N 7.596795 7.041677 4.061658 4.797167 4.075630 7 N 5.585353 6.055327 4.040822 2.739848 1.910380 8 N 5.634129 6.204304 2.977275 2.938874 2.485830 9 N 2.562884 5.662719 5.325706 4.204150 5.167986 10 N 9.352175 11.780780 12.254514 11.749492 12.726774 11 C 6.837271 6.570045 4.512796 4.002306 3.132783 12 C 6.900960 6.794389 3.014708 4.231923 3.728375 13 C 4.671497 6.139896 2.757957 2.414678 2.476546 14 C 3.356388 4.910937 2.959371 1.379088 1.913834 15 C 3.719722 3.692192 2.415597 2.485965 2.958850 16 C 3.617542 2.337401 3.602833 2.807139 3.190254 17 C 4.739072 1.344647 3.988957 4.125443 4.396755 18 C 5.669027 2.401964 3.558818 5.043823 5.341553 19 C 5.855297 3.583223 2.339830 4.857228 5.126073 20 C 5.130129 4.058354 1.353602 3.791070 4.065860 21 C 2.869496 4.873878 3.238243 2.400704 3.214716 22 C 1.743803 5.045993 4.663253 2.909005 3.875533 23 C 1.714972 6.074345 7.058855 4.514527 5.441508 24 C 2.543193 6.206821 6.650229 4.946347 5.920679 25 C 3.989221 7.223552 7.696403 6.400981 7.377687 26 C 4.705709 8.068432 9.029874 7.372755 8.335961 27 C 6.079568 9.154402 10.069628 8.703399 9.673073 28 C 6.767536 9.480044 9.958351 9.170690 10.148291 29 C 6.299396 8.779570 8.772983 8.418660 9.386737 30 C 4.984026 7.641633 7.563947 7.034992 8.002539 31 C 8.197074 10.736612 11.212889 10.596762 11.574230 32 H 7.352395 6.862053 5.487155 4.584141 3.633259 33 H 7.406487 7.252920 2.737489 4.923422 4.573387 34 H 3.017620 2.587236 4.482341 2.439893 2.839518 35 H 6.318941 2.661236 4.490210 6.026298 6.368705 36 H 3.733844 5.619407 3.029015 3.327192 4.060500 37 H 2.444684 6.689541 8.096045 5.282430 6.154308 38 H 4.431527 8.051491 9.368712 7.234343 8.165405 39 H 6.775468 9.895654 11.082346 9.497830 10.454986 40 H 7.123143 9.273186 8.913354 9.030828 9.981004 41 H 4.918526 7.250600 6.642636 6.581295 7.521459 42 H 5.267524 6.497721 2.223944 3.351865 3.512622 43 H 4.666352 6.967070 3.798580 2.601308 2.690489 6 7 8 9 10 6 N 0.000000 7 N 2.247640 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197844 6.630634 6.149575 0.000000 10 N 15.698888 14.237262 13.665001 7.611655 0.000000 11 C 1.353761 1.319045 2.091557 7.830979 15.431860 12 C 1.321300 2.197955 1.339581 7.200878 14.602699 13 C 3.608950 2.433211 1.453655 4.892218 12.323644 14 C 4.483201 2.890356 2.442524 3.774906 11.368317 15 C 4.964646 3.795940 3.315072 3.604320 10.971898 16 C 5.587298 4.289880 4.231858 4.024669 11.128745 17 C 6.168411 5.236123 5.156156 4.838934 11.391364 18 C 6.432266 5.899466 5.522306 5.126681 11.274900 19 C 5.688630 5.399937 4.754821 5.073066 11.463719 20 C 4.802669 4.316099 3.553934 4.522370 11.463232 21 C 5.793026 4.353299 3.768813 2.409291 9.945569 22 C 7.090696 5.402216 5.044680 1.299103 8.870258 23 C 9.187268 7.247392 7.169113 2.303199 7.766204 24 C 9.310104 7.570342 7.251761 1.377652 6.860300 25 C 10.641167 8.983548 8.579168 2.458619 5.385856 26 C 11.817343 10.044932 9.752038 3.743088 4.826391 27 C 13.052272 11.344968 10.983828 4.878464 3.505832 28 C 13.232917 11.694424 11.182822 5.072183 2.591206 29 C 12.202571 10.805763 10.184537 4.219944 3.506285 30 C 10.875452 9.433802 8.845839 2.835791 4.827461 31 C 14.591939 13.099001 12.550736 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589241 16.196311 33 H 2.149183 3.226976 2.128954 7.345730 14.520889 34 H 5.902449 4.280907 4.497681 4.101859 11.203493 35 H 7.464377 6.980975 6.605613 5.585750 11.055423 36 H 6.046559 4.896465 4.044339 2.566721 9.704552 37 H 10.040475 8.017354 8.055469 3.346268 7.734422 38 H 11.857256 9.960684 9.809654 4.102906 5.626908 39 H 13.960182 12.182592 11.890663 5.843230 3.488304 40 H 12.521766 11.278961 10.552437 4.848543 3.489128 41 H 10.100677 8.806571 8.111348 2.457393 5.644126 42 H 3.934454 3.309116 2.068717 4.954268 12.123396 43 H 4.151324 2.778067 2.083239 5.079063 12.379990 11 12 13 14 15 11 C 0.000000 12 C 2.092868 0.000000 13 C 3.481926 2.538638 0.000000 14 C 4.070895 3.611980 1.516217 0.000000 15 C 4.720517 4.144226 2.695928 1.567985 0.000000 16 C 5.116279 5.057333 3.898179 2.589652 1.478399 17 C 5.834426 5.739487 4.984157 3.819870 2.449524 18 C 6.397224 5.871702 5.300960 4.368273 2.816589 19 C 5.874429 4.961610 4.502955 3.884550 2.437620 20 C 4.942448 3.921777 3.176037 2.672441 1.468761 21 C 5.500303 4.800126 2.594259 1.467373 1.580378 22 C 6.623022 6.177009 3.871085 2.617122 2.687372 23 C 8.502915 8.397736 6.064538 4.789397 4.902347 24 C 8.808774 8.382800 6.024603 4.833292 4.740807 25 C 10.211181 9.655212 7.301363 6.185117 5.972716 26 C 11.292238 10.882431 8.499357 7.339256 7.181441 27 C 12.584900 12.072726 9.697270 8.585149 8.355006 28 C 12.902935 12.175663 9.859266 8.844174 8.507629 29 C 11.977598 11.100286 8.855123 7.920851 7.522630 30 C 10.613669 9.797237 7.528476 6.552871 6.197484 31 C 14.299397 13.510975 11.215719 10.236608 9.863019 32 H 1.080589 3.137188 4.464566 4.892116 5.500405 33 H 3.150955 1.079889 2.879947 4.054623 4.431493 34 H 5.195488 5.483838 4.174843 2.766730 2.218504 35 H 7.453128 6.918795 6.345326 5.377941 3.813677 36 H 5.973243 4.902678 2.750855 2.174934 2.208852 37 H 9.268185 9.315238 7.001972 5.728551 5.882065 38 H 11.217607 11.003678 8.618556 7.404149 7.350127 39 H 13.432604 13.013961 10.621295 9.482140 9.287258 40 H 12.407923 11.373747 9.223784 8.393313 7.924220 41 H 9.942469 8.981399 6.797585 5.919198 5.502463 42 H 4.148706 2.668297 1.085134 2.174779 2.907747 43 H 3.892968 3.180760 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446140 0.000000 19 C 2.772566 2.378439 1.349006 0.000000 20 C 2.436825 2.723940 2.345387 1.333447 0.000000 21 C 2.638996 3.742991 4.083559 3.662192 2.647697 22 C 3.118519 4.179438 4.711538 4.633936 3.879995 23 C 4.785092 5.670581 6.419855 6.697456 6.157712 24 C 4.861990 5.630183 6.080576 6.236724 5.774404 25 C 6.107224 6.701643 6.966492 7.141301 6.828247 26 C 7.154980 7.721475 8.096283 8.395803 8.118199 27 C 8.359948 8.825169 9.067453 9.361548 9.174516 28 C 8.658020 9.038331 9.058719 9.245188 9.130457 29 C 7.822417 8.191367 8.070334 8.127992 8.011282 30 C 6.521013 6.991024 6.966499 7.000606 6.782287 31 C 10.017487 10.326103 10.263164 10.451456 10.406023 32 H 5.663720 6.312874 7.000939 6.629899 5.798583 33 H 5.513544 6.102971 5.986138 4.899006 3.914092 34 H 1.081342 2.108004 3.394889 3.853741 3.427200 35 H 3.307615 2.181854 1.088656 2.160202 3.324109 36 H 3.477844 4.397164 4.403682 3.725830 2.718626 37 H 5.620919 6.456243 7.292659 7.671435 7.171153 38 H 7.190118 7.817225 8.373536 8.754019 8.426276 39 H 9.207071 9.664497 9.977494 10.338900 10.161281 40 H 8.326462 8.617312 8.319627 8.282230 8.231938 41 H 5.995406 6.454807 6.287374 6.171931 5.937130 42 H 4.304649 5.236399 5.258219 4.251639 2.951453 43 H 4.680550 5.870345 6.284348 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219635 1.365236 0.000000 25 C 4.864287 3.588322 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447337 6.306966 5.211373 4.269112 2.794650 29 C 6.478526 5.512633 4.953627 3.762258 2.420057 30 C 5.120030 4.128585 3.772886 2.484439 1.398628 31 C 8.822947 7.722898 6.621440 5.702782 4.228332 32 H 6.331520 7.342505 9.050891 9.478833 10.911695 33 H 5.010690 6.458487 8.787000 8.609266 9.786040 34 H 2.952386 3.073165 4.322029 4.697043 6.031758 35 H 4.930172 5.374194 6.847928 6.425654 7.132356 36 H 1.084756 2.125568 4.475303 3.907858 4.939759 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724091 2.737089 2.160561 39 H 8.228583 6.869501 5.064283 4.650165 3.402000 40 H 6.932062 6.144216 5.894671 4.629252 3.402384 41 H 4.457881 3.726132 4.039134 2.673899 2.143534 42 H 2.759947 4.148506 6.475228 6.207035 7.351431 43 H 3.058079 4.073735 6.035767 6.087754 7.361579 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783512 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452470 1.433683 2.452539 3.717616 32 H 11.926157 13.247699 13.643729 12.776346 11.401923 33 H 11.074115 12.194464 12.175068 11.023371 9.775627 34 H 6.937161 8.214128 8.682686 7.986764 6.666615 35 H 8.197555 9.055944 8.980066 8.023816 7.045965 36 H 6.270651 7.329705 7.304786 6.205604 4.916453 37 H 2.911666 4.247242 5.289121 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867357 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631890 9.740239 9.747614 8.640823 7.374803 43 H 8.487632 9.693501 9.917352 8.980535 7.666658 31 32 33 34 35 31 C 0.000000 32 H 15.054403 0.000000 33 H 13.461861 4.166398 0.000000 34 H 10.072975 5.610097 6.085658 0.000000 35 H 10.098853 8.023008 6.978768 4.187788 0.000000 36 H 8.618857 6.900893 4.882268 3.961429 5.184877 37 H 6.628397 9.737022 9.759630 5.032250 7.665575 38 H 4.579111 11.772888 11.295694 6.812679 8.525526 39 H 2.673605 14.052535 13.176723 8.981645 9.940941 40 H 2.673769 13.255207 11.196418 8.610024 8.217616 41 H 4.593547 10.782939 8.885404 6.287624 6.416701 42 H 11.050150 5.198661 2.576493 4.789629 6.248935 43 H 11.272796 4.796773 3.545927 4.768901 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545748 0.000000 38 H 6.634005 2.243057 0.000000 39 H 8.333274 4.693602 2.450813 0.000000 40 H 6.514218 6.336645 4.950914 4.297953 0.000000 41 H 4.097758 4.789948 4.289929 4.949505 2.475368 42 H 2.495266 7.476724 8.882217 10.717150 8.887347 43 H 3.194467 6.906378 8.551349 10.578041 9.394776 41 42 43 41 H 0.000000 42 H 6.536351 0.000000 43 H 7.010373 1.774698 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): 0.3202124 0.0637648 0.0616383 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 2859.4102525394 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000006 0.000007 -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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 1152 222. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 235. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2571 1356. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000000959 0.000000386 -0.000000397 2 9 0.000000393 0.000001882 -0.000000595 3 9 0.000000906 -0.000000085 0.000000792 4 8 -0.000000474 -0.000000104 -0.000000283 5 1 -0.000000424 0.000000116 -0.000000059 6 7 0.000000770 -0.000000432 0.000000826 7 7 0.000000160 -0.000000203 -0.000000186 8 7 0.000000526 -0.000000044 0.000000551 9 7 -0.000000222 -0.000000091 -0.000000362 10 7 -0.000000774 -0.000000453 0.000000394 11 6 0.000000329 0.000000015 -0.000000467 12 6 0.000000935 -0.000000297 0.000000562 13 6 0.000000301 -0.000000637 0.000000636 14 6 0.000000004 -0.000000108 0.000000229 15 6 0.000000294 0.000000425 -0.000000024 16 6 0.000000552 0.000000995 -0.000000119 17 6 0.000000994 0.000001024 -0.000000035 18 6 0.000001165 0.000001431 0.000000111 19 6 0.000001928 0.000000771 0.000000413 20 6 0.000001403 0.000000086 0.000000277 21 6 0.000000047 -0.000000202 0.000000278 22 6 -0.000000203 -0.000000196 -0.000000386 23 6 -0.000001175 -0.000000118 -0.000000485 24 6 -0.000000888 -0.000000335 -0.000000177 25 6 -0.000000686 -0.000000201 -0.000000204 26 6 -0.000001340 -0.000000152 -0.000000518 27 6 -0.000001153 -0.000000236 -0.000000403 28 6 -0.000000662 -0.000000464 -0.000000218 29 6 -0.000000211 -0.000000451 0.000000148 30 6 -0.000000127 -0.000000392 0.000000143 31 6 -0.000000494 -0.000000601 -0.000000630 32 1 0.000000176 0.000000284 0.000000017 33 1 0.000001218 -0.000000748 0.000000919 34 1 -0.000000113 0.000001066 -0.000000465 35 1 0.000001412 0.000001651 0.000000065 36 1 0.000000294 -0.000000570 0.000000371 37 1 -0.000001514 0.000000139 -0.000000786 38 1 -0.000001631 0.000000071 -0.000000772 39 1 -0.000001550 -0.000000123 -0.000000708 40 1 0.000000195 -0.000000685 0.000000338 41 1 0.000000121 -0.000000487 0.000000268 42 1 0.000000625 -0.000000919 0.000000628 43 1 -0.000000149 -0.000001008 0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001928 RMS 0.000000673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000497 RMS 0.000000115 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 25 26 28 39 74 DE= -4.55D-12 DEPred=-2.06D-11 R= 2.21D-01 Trust test= 2.21D-01 RLast= 9.94D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 ITU= 0 -1 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 1 0 1 0 Eigenvalues --- 0.00047 0.00174 0.00287 0.00370 0.00749 Eigenvalues --- 0.01077 0.01337 0.01526 0.01616 0.01832 Eigenvalues --- 0.01846 0.01876 0.01998 0.02014 0.02071 Eigenvalues --- 0.02124 0.02162 0.02170 0.02177 0.02200 Eigenvalues --- 0.02220 0.02232 0.02242 0.02292 0.02364 Eigenvalues --- 0.02473 0.02529 0.02602 0.02636 0.02684 Eigenvalues --- 0.02832 0.03767 0.03947 0.05318 0.05614 Eigenvalues --- 0.05751 0.05860 0.06563 0.06717 0.07496 Eigenvalues --- 0.07554 0.08473 0.09177 0.10133 0.12352 Eigenvalues --- 0.13047 0.13785 0.15697 0.15854 0.15936 Eigenvalues --- 0.15968 0.15997 0.16002 0.16015 0.16127 Eigenvalues --- 0.16546 0.17707 0.19979 0.20212 0.21214 Eigenvalues --- 0.22013 0.22343 0.22760 0.22930 0.23978 Eigenvalues --- 0.24096 0.24215 0.24403 0.24694 0.24959 Eigenvalues --- 0.25113 0.25830 0.25949 0.26627 0.27739 Eigenvalues --- 0.29220 0.29790 0.30666 0.31828 0.32272 Eigenvalues --- 0.33050 0.33678 0.34400 0.34936 0.35021 Eigenvalues --- 0.35146 0.35346 0.35372 0.35435 0.35469 Eigenvalues --- 0.35481 0.35606 0.35643 0.35825 0.35910 Eigenvalues --- 0.36005 0.36194 0.36561 0.40258 0.42171 Eigenvalues --- 0.42751 0.42785 0.43556 0.46036 0.46293 Eigenvalues --- 0.46822 0.47476 0.48132 0.48612 0.49460 Eigenvalues --- 0.50964 0.51411 0.52075 0.53248 0.53574 Eigenvalues --- 0.54231 0.56085 0.57046 0.59012 0.60698 Eigenvalues --- 0.64863 0.66180 1.32473 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-1.81155624D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.03731 0.69054 0.27214 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001073 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.24083 -0.00000 -0.00000 0.00000 -0.00000 3.24083 R3 2.54101 0.00000 -0.00000 0.00000 0.00000 2.54101 R4 2.55794 -0.00000 -0.00000 0.00000 0.00000 2.55794 R5 1.85483 -0.00000 -0.00000 0.00000 -0.00000 1.85483 R6 2.60610 0.00000 0.00000 -0.00000 -0.00000 2.60610 R7 2.55824 -0.00000 0.00000 -0.00000 0.00000 2.55824 R8 2.49689 0.00000 0.00000 -0.00000 0.00000 2.49689 R9 2.56053 0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 0.00000 -0.00000 -0.00000 -0.00000 2.49263 R11 2.53144 -0.00000 -0.00000 0.00000 -0.00000 2.53144 R12 2.74701 0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60338 0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 -0.00000 0.00000 -0.00000 0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 0.00000 0.00000 2.04069 R18 2.86524 0.00000 0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 -0.00000 -0.00000 0.00000 -0.00000 2.05061 R20 2.06492 -0.00000 -0.00000 0.00000 0.00000 2.06492 R21 2.96306 -0.00000 -0.00000 0.00000 0.00000 2.96306 R22 2.77293 -0.00000 -0.00000 0.00000 0.00000 2.77293 R23 2.79377 -0.00000 -0.00000 0.00000 0.00000 2.79377 R24 2.77556 -0.00000 -0.00000 0.00000 0.00000 2.77556 R25 2.98648 0.00000 0.00000 -0.00000 -0.00000 2.98648 R26 2.54024 -0.00000 -0.00000 -0.00000 -0.00000 2.54024 R27 2.04344 -0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73281 0.00000 0.00000 -0.00000 0.00000 2.73281 R29 2.54925 0.00000 0.00000 -0.00000 -0.00000 2.54925 R30 2.05726 0.00000 0.00000 -0.00000 -0.00000 2.05726 R31 2.51985 -0.00000 -0.00000 0.00000 -0.00000 2.51985 R32 2.79168 -0.00000 -0.00000 0.00000 0.00000 2.79168 R33 2.04989 -0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 0.00000 0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 0.00000 -0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 -0.00000 0.00000 -0.00000 0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 0.00000 0.00000 2.04781 R41 2.64280 -0.00000 -0.00000 0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 -0.00000 0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 -0.00000 0.00000 -0.00000 2.64082 R44 2.70927 -0.00000 -0.00000 0.00000 0.00000 2.70927 R45 2.61590 -0.00000 0.00000 -0.00000 0.00000 2.61590 R46 2.04818 -0.00000 -0.00000 0.00000 -0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 0.00000 2.04566 A1 1.55364 0.00000 0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 -0.00000 0.00000 0.00000 0.00000 1.86980 A3 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3.14184 0.00000 -0.00000 0.00000 -0.00000 3.14184 D1 0.00921 0.00000 -0.00000 0.00000 -0.00000 0.00921 D2 3.12519 -0.00000 -0.00001 0.00001 0.00000 3.12519 D3 -0.00784 -0.00000 0.00000 -0.00000 0.00000 -0.00784 D4 3.14002 0.00000 0.00000 -0.00000 0.00000 3.14002 D5 -0.81323 -0.00000 -0.00000 0.00000 0.00000 -0.81323 D6 1.73356 -0.00000 -0.00000 0.00001 0.00000 1.73356 D7 2.95455 0.00000 -0.00000 0.00000 0.00000 2.95456 D8 -0.00820 -0.00000 -0.00000 0.00000 -0.00000 -0.00820 D9 3.13399 0.00000 -0.00000 0.00000 0.00000 3.13399 D10 0.00769 0.00000 0.00000 -0.00000 0.00000 0.00769 D11 -3.13187 -0.00000 0.00000 -0.00000 0.00000 -3.13187 D12 -0.00009 -0.00000 -0.00000 0.00000 0.00000 -0.00009 D13 3.12650 0.00000 -0.00000 0.00000 -0.00000 3.12650 D14 0.00525 0.00000 0.00000 -0.00000 -0.00000 0.00525 D15 -3.13693 0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00506 0.00000 0.00000 -0.00000 -0.00000 -0.00506 D17 3.13459 0.00000 0.00000 -0.00000 -0.00000 3.13459 D18 -3.12954 -0.00000 0.00000 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D109 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 -0.00000 0.00000 -0.00000 3.14140 D111 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.762151D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733003 5.276205 7.319069 2 9 0 -1.124206 7.878451 3.771831 3 9 0 3.834173 9.718469 3.960934 4 8 0 3.139133 5.677421 4.877597 5 1 0 3.376312 5.429705 3.957927 6 7 0 5.318591 7.406523 0.969534 7 7 0 4.495077 6.001967 2.519028 8 7 0 4.997050 7.113088 3.110118 9 7 0 2.016981 7.547531 8.471808 10 7 0 -0.448176 9.374197 15.437695 11 6 0 4.708234 6.228164 1.237124 12 6 0 5.478248 7.936420 2.169347 13 6 0 4.934066 7.260072 4.554950 14 6 0 3.530434 6.987294 5.059256 15 6 0 2.380825 8.044519 4.920508 16 6 0 1.044599 7.520286 4.566469 17 6 0 0.090872 8.347856 4.105479 18 6 0 0.283489 9.778385 4.193828 19 6 0 1.558961 10.217545 4.182611 20 6 0 2.589620 9.395879 4.384326 21 6 0 3.039605 7.615139 6.291361 22 6 0 2.290501 6.927898 7.363245 23 6 0 1.090014 5.482126 8.895549 24 6 0 1.333208 6.743662 9.357344 25 6 0 0.942606 7.293536 10.668626 26 6 0 0.246693 6.522410 11.606440 27 6 0 -0.113136 7.052103 12.832607 28 6 0 0.221082 8.374182 13.142828 29 6 0 0.916016 9.154793 12.215137 30 6 0 1.270715 8.614343 10.991076 31 6 0 -0.149311 8.927537 14.412495 32 1 0 4.413374 5.519017 0.476966 33 1 0 5.925081 8.892309 2.399078 34 1 0 0.837684 6.466703 4.694731 35 1 0 -0.579302 10.398620 4.430627 36 1 0 3.646669 8.420294 6.691230 37 1 0 0.580420 4.667284 9.387220 38 1 0 -0.020152 5.496143 11.383120 39 1 0 -0.652037 6.446636 13.551937 40 1 0 1.174876 10.179381 12.455850 41 1 0 1.808950 9.212633 10.267062 42 1 0 5.278747 8.256684 4.810831 43 1 0 5.595410 6.522584 5.016202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245782 0.000000 3 F 5.951949 5.292159 0.000000 4 O 2.845867 4.923750 4.201598 0.000000 5 H 3.744503 5.126953 4.313136 0.981535 0.000000 6 N 7.596795 7.041678 4.061658 4.797165 4.075628 7 N 5.585354 6.055332 4.040826 2.739847 1.910379 8 N 5.634129 6.204306 2.977277 2.938874 2.485830 9 N 2.562884 5.662716 5.325706 4.204151 5.167987 10 N 9.352175 11.780774 12.254513 11.749494 12.726775 11 C 6.837271 6.570049 4.512798 4.002305 3.132782 12 C 6.900959 6.794388 3.014708 4.231921 3.728374 13 C 4.671497 6.139897 2.757959 2.414678 2.476545 14 C 3.356388 4.910937 2.959372 1.379088 1.913835 15 C 3.719722 3.692192 2.415598 2.485965 2.958853 16 C 3.617542 2.337401 3.602833 2.807138 3.190257 17 C 4.739071 1.344647 3.988957 4.125443 4.396759 18 C 5.669026 2.401965 3.558819 5.043823 5.341556 19 C 5.855297 3.583222 2.339830 4.857228 5.126076 20 C 5.130129 4.058354 1.353602 3.791070 4.065862 21 C 2.869496 4.873878 3.238244 2.400705 3.214717 22 C 1.743803 5.045991 4.663253 2.909006 3.875534 23 C 1.714972 6.074342 7.058856 4.514528 5.441509 24 C 2.543193 6.206817 6.650229 4.946348 5.920681 25 C 3.989221 7.223546 7.696402 6.400982 7.377688 26 C 4.705709 8.068414 9.029871 7.372756 8.335963 27 C 6.079568 9.154386 10.069625 8.703401 9.673075 28 C 6.767536 9.480039 9.958350 9.170691 10.148292 29 C 6.299396 8.779576 8.772984 8.418661 9.386738 30 C 4.984026 7.641641 7.563948 7.034992 8.002540 31 C 8.197074 10.736607 11.212887 10.596763 11.574232 32 H 7.352396 6.862059 5.487158 4.584140 3.633258 33 H 7.406486 7.252917 2.737486 4.923420 4.573386 34 H 3.017620 2.587236 4.482341 2.439892 2.839520 35 H 6.318939 2.661237 4.490210 6.026297 6.368708 36 H 3.733844 5.619407 3.029016 3.327192 4.060500 37 H 2.444684 6.689539 8.096046 5.282431 6.154309 38 H 4.431527 8.051462 9.368709 7.234346 8.165407 39 H 6.775468 9.895631 11.082342 9.497833 10.454988 40 H 7.123143 9.273200 8.913356 9.030828 9.981004 41 H 4.918526 7.250618 6.642639 6.581294 7.521459 42 H 5.267524 6.497721 2.223946 3.351865 3.512622 43 H 4.666352 6.967070 3.798582 2.601309 2.690488 6 7 8 9 10 6 N 0.000000 7 N 2.247640 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197843 6.630635 6.149575 0.000000 10 N 15.698887 14.237262 13.665001 7.611655 0.000000 11 C 1.353761 1.319045 2.091557 7.830979 15.431860 12 C 1.321300 2.197955 1.339581 7.200876 14.602697 13 C 3.608950 2.433211 1.453654 4.892218 12.323644 14 C 4.483200 2.890357 2.442524 3.774907 11.368318 15 C 4.964646 3.795943 3.315073 3.604319 10.971896 16 C 5.587298 4.289884 4.231860 4.024667 11.128743 17 C 6.168412 5.236128 5.156158 4.838931 11.391360 18 C 6.432268 5.899472 5.522309 5.126677 11.274894 19 C 5.688631 5.399942 4.754823 5.073063 11.463714 20 C 4.802669 4.316103 3.553936 4.522368 11.463230 21 C 5.793025 4.353299 3.768813 2.409291 9.945569 22 C 7.090695 5.402216 5.044680 1.299103 8.870258 23 C 9.187268 7.247393 7.169113 2.303198 7.766204 24 C 9.310103 7.570342 7.251761 1.377652 6.860300 25 C 10.641166 8.983549 8.579168 2.458618 5.385856 26 C 11.817342 10.044933 9.752040 3.743088 4.826390 27 C 13.052271 11.344969 10.983829 4.878464 3.505831 28 C 13.232916 11.694425 11.182822 5.072182 2.591206 29 C 12.202570 10.805763 10.184535 4.219943 3.506286 30 C 10.875451 9.433801 8.845837 2.835791 4.827462 31 C 14.591937 13.099002 12.550736 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589242 16.196311 33 H 2.149183 3.226976 2.128954 7.345728 14.520887 34 H 5.902447 4.280909 4.497681 4.101859 11.203492 35 H 7.464380 6.980981 6.605616 5.585745 11.055414 36 H 6.046558 4.896465 4.044339 2.566721 9.704552 37 H 10.040475 8.017355 8.055469 3.346267 7.734422 38 H 11.857255 9.960686 9.809657 4.102906 5.626907 39 H 13.960181 12.182594 11.890665 5.843230 3.488303 40 H 12.521764 11.278961 10.552434 4.848542 3.489128 41 H 10.100676 8.806570 8.111345 2.457392 5.644127 42 H 3.934454 3.309115 2.068717 4.954268 12.123396 43 H 4.151325 2.778066 2.083239 5.079063 12.379990 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481925 2.538638 0.000000 14 C 4.070894 3.611979 1.516217 0.000000 15 C 4.720518 4.144225 2.695928 1.567985 0.000000 16 C 5.116282 5.057332 3.898179 2.589652 1.478400 17 C 5.834430 5.739486 4.984157 3.819870 2.449525 18 C 6.397229 5.871702 5.300961 4.368273 2.816589 19 C 5.874433 4.961610 4.502956 3.884550 2.437620 20 C 4.942451 3.921776 3.176038 2.672441 1.468761 21 C 5.500303 4.800125 2.594259 1.467374 1.580378 22 C 6.623022 6.177008 3.871085 2.617122 2.687371 23 C 8.502915 8.397735 6.064539 4.789398 4.902347 24 C 8.808774 8.382799 6.024603 4.833293 4.740806 25 C 10.211180 9.655211 7.301364 6.185117 5.972714 26 C 11.292238 10.882431 8.499360 7.339257 7.181436 27 C 12.584900 12.072726 9.697273 8.585150 8.355001 28 C 12.902935 12.175661 9.859265 8.844174 8.507627 29 C 11.977597 11.100283 8.855120 7.920850 7.522631 30 C 10.613669 9.797235 7.528473 6.552870 6.197486 31 C 14.299397 13.510973 11.215719 10.236608 9.863018 32 H 1.080589 3.137188 4.464566 4.892116 5.500408 33 H 3.150956 1.079889 2.879947 4.054622 4.431490 34 H 5.195488 5.483836 4.174843 2.766730 2.218504 35 H 7.453134 6.918796 6.345327 5.377941 3.813677 36 H 5.973243 4.902677 2.750854 2.174934 2.208852 37 H 9.268185 9.315238 7.001972 5.728551 5.882065 38 H 11.217607 11.003679 8.618562 7.404151 7.350120 39 H 13.432604 13.013962 10.621299 9.482141 9.287252 40 H 12.407923 11.373743 9.223779 8.393312 7.924224 41 H 9.942468 8.981395 6.797578 5.919196 5.502469 42 H 4.148706 2.668297 1.085134 2.174779 2.907747 43 H 3.892967 3.180761 1.092710 2.117058 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446140 0.000000 19 C 2.772565 2.378439 1.349006 0.000000 20 C 2.436825 2.723940 2.345387 1.333447 0.000000 21 C 2.638996 3.742991 4.083559 3.662191 2.647697 22 C 3.118518 4.179436 4.711537 4.633935 3.879995 23 C 4.785091 5.670579 6.419852 6.697453 6.157712 24 C 4.861987 5.630180 6.080571 6.236720 5.774403 25 C 6.107221 6.701638 6.966485 7.141296 6.828245 26 C 7.154971 7.721460 8.096267 8.395790 8.118193 27 C 8.359940 8.825155 9.067438 9.361536 9.174509 28 C 8.658017 9.038326 9.058713 9.245183 9.130454 29 C 7.822421 8.191371 8.070338 8.127994 8.011284 30 C 6.521017 6.991029 6.966504 7.000609 6.782289 31 C 10.017485 10.326098 10.263157 10.451451 10.406020 32 H 5.663723 6.312880 7.000945 6.629905 5.798587 33 H 5.513541 6.102968 5.986136 4.899004 3.914089 34 H 1.081342 2.108004 3.394889 3.853741 3.427200 35 H 3.307614 2.181855 1.088656 2.160202 3.324109 36 H 3.477844 4.397164 4.403682 3.725830 2.718626 37 H 5.620918 6.456242 7.292656 7.671433 7.171153 38 H 7.190103 7.817202 8.373512 8.754002 8.426266 39 H 9.207059 9.664478 9.977472 10.338884 10.161272 40 H 8.326470 8.617323 8.319638 8.282238 8.231942 41 H 5.995418 6.454823 6.287390 6.171943 5.937138 42 H 4.304649 5.236399 5.258219 4.251640 2.951453 43 H 4.680550 5.870346 6.284349 5.535388 4.205932 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219635 1.365236 0.000000 25 C 4.864287 3.588322 2.539043 1.474583 0.000000 26 C 6.102826 4.727184 3.023626 2.507569 1.399437 27 C 7.283178 5.975518 4.405999 3.776838 2.419854 28 C 7.447337 6.306965 5.211373 4.269112 2.794650 29 C 6.478525 5.512633 4.953627 3.762258 2.420057 30 C 5.120030 4.128585 3.772886 2.484439 1.398628 31 C 8.822947 7.722898 6.621441 5.702782 4.228332 32 H 6.331521 7.342505 9.050891 9.478834 10.911695 33 H 5.010688 6.458485 8.786999 8.609264 9.786039 34 H 2.952386 3.073165 4.322029 4.697042 6.031757 35 H 4.930171 5.374191 6.847923 6.425648 7.132348 36 H 1.084757 2.125568 4.475303 3.907858 4.939759 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724091 2.737089 2.160561 39 H 8.228583 6.869501 5.064284 4.650165 3.402000 40 H 6.932062 6.144215 5.894671 4.629252 3.402384 41 H 4.457880 3.726131 4.039133 2.673899 2.143534 42 H 2.759946 4.148506 6.475228 6.207035 7.351431 43 H 3.058079 4.073735 6.035767 6.087754 7.361580 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783512 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452470 1.433683 2.452539 3.717616 32 H 11.926157 13.247699 13.643729 12.776347 11.401923 33 H 11.074115 12.194464 12.175066 11.023368 9.775623 34 H 6.937153 8.214121 8.682685 7.986768 6.666621 35 H 8.197534 9.055924 8.980057 8.023819 7.045970 36 H 6.270653 7.329706 7.304786 6.205602 4.916450 37 H 2.911667 4.247243 5.289121 5.314835 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397529 39 H 2.144392 1.083716 2.155258 3.402930 3.867032 40 H 3.867357 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631893 9.740242 9.747613 8.640820 7.374799 43 H 8.487639 9.693507 9.917352 8.980530 7.666652 31 32 33 34 35 31 C 0.000000 32 H 15.054404 0.000000 33 H 13.461859 4.166398 0.000000 34 H 10.072974 5.610099 6.085654 0.000000 35 H 10.098844 8.023015 6.978765 4.187788 0.000000 36 H 8.618856 6.900893 4.882267 3.961429 5.184876 37 H 6.628397 9.737023 9.759629 5.032251 7.665571 38 H 4.579111 11.772887 11.295695 6.812666 8.525496 39 H 2.673605 14.052535 13.176724 8.981635 9.940914 40 H 2.673769 13.255208 11.196413 8.610032 8.217628 41 H 4.593547 10.782940 8.885399 6.287635 6.416720 42 H 11.050149 5.198661 2.576493 4.789629 6.248935 43 H 11.272796 4.796772 3.545929 4.768901 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545748 0.000000 38 H 6.634008 2.243058 0.000000 39 H 8.333276 4.693603 2.450813 0.000000 40 H 6.514215 6.336645 4.950914 4.297953 0.000000 41 H 4.097754 4.789947 4.289929 4.949505 2.475368 42 H 2.495265 7.476724 8.882223 10.717154 8.887342 43 H 3.194466 6.906378 8.551360 10.578049 9.394767 41 42 43 41 H 0.000000 42 H 6.536343 0.000000 43 H 7.010362 1.774698 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): 0.3202124 0.0637649 0.0616383 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 2859.4102566800 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000013 -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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 219. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3270 2668. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 219. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1177 245. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000000933 0.000000293 -0.000000429 2 9 0.000000600 0.000001955 -0.000000524 3 9 0.000001043 -0.000000149 0.000000764 4 8 -0.000000528 -0.000000166 -0.000000157 5 1 -0.000000424 0.000000234 -0.000000078 6 7 0.000000838 -0.000000351 0.000000639 7 7 0.000000229 0.000000035 -0.000000172 8 7 0.000000402 -0.000000295 0.000000368 9 7 -0.000000241 -0.000000141 -0.000000192 10 7 -0.000000842 -0.000000276 0.000000601 11 6 0.000000237 -0.000000103 -0.000000280 12 6 0.000000940 -0.000000272 0.000000804 13 6 0.000000436 -0.000000647 0.000000477 14 6 0.000000117 -0.000000183 0.000000214 15 6 0.000000451 0.000000358 -0.000000009 16 6 0.000000427 0.000000918 -0.000000220 17 6 0.000000727 0.000001246 -0.000000121 18 6 0.000001271 0.000001353 0.000000169 19 6 0.000001781 0.000000645 0.000000490 20 6 0.000001286 0.000000307 0.000000186 21 6 0.000000093 -0.000000228 0.000000278 22 6 -0.000000320 -0.000000141 -0.000000297 23 6 -0.000001302 -0.000000108 -0.000000450 24 6 -0.000000728 -0.000000262 -0.000000314 25 6 -0.000000678 -0.000000278 -0.000000216 26 6 -0.000001299 -0.000000187 -0.000000431 27 6 -0.000001085 -0.000000331 -0.000000410 28 6 -0.000000655 -0.000000380 -0.000000215 29 6 -0.000000287 -0.000000448 0.000000058 30 6 -0.000000158 -0.000000268 0.000000139 31 6 -0.000000450 -0.000000834 -0.000000862 32 1 0.000000159 0.000000282 -0.000000021 33 1 0.000001248 -0.000000733 0.000000884 34 1 -0.000000108 0.000000986 -0.000000435 35 1 0.000001437 0.000001609 0.000000045 36 1 0.000000324 -0.000000558 0.000000375 37 1 -0.000001530 0.000000158 -0.000000805 38 1 -0.000001538 0.000000052 -0.000000723 39 1 -0.000001477 -0.000000157 -0.000000679 40 1 0.000000120 -0.000000632 0.000000297 41 1 0.000000028 -0.000000475 0.000000262 42 1 0.000000620 -0.000000884 0.000000648 43 1 -0.000000227 -0.000000943 0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001955 RMS 0.000000665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000766 RMS 0.000000118 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 26 27 28 39 75 DE= 5.00D-12 DEPred=-1.76D-11 R=-2.84D-01 Trust test=-2.84D-01 RLast= 3.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 -1 ITU= 0 0 -1 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 1 0 1 0 Eigenvalues --- 0.00006 0.00122 0.00187 0.00326 0.00845 Eigenvalues --- 0.01240 0.01388 0.01527 0.01613 0.01811 Eigenvalues --- 0.01837 0.01875 0.02000 0.02019 0.02100 Eigenvalues --- 0.02128 0.02134 0.02171 0.02184 0.02217 Eigenvalues --- 0.02232 0.02235 0.02253 0.02309 0.02434 Eigenvalues --- 0.02458 0.02542 0.02600 0.02644 0.02775 Eigenvalues --- 0.02925 0.03739 0.03934 0.05288 0.05616 Eigenvalues --- 0.05738 0.05872 0.06544 0.06713 0.07547 Eigenvalues --- 0.07609 0.08505 0.09163 0.10036 0.12425 Eigenvalues --- 0.13232 0.13594 0.15553 0.15879 0.15941 Eigenvalues --- 0.15992 0.16000 0.16002 0.16016 0.16185 Eigenvalues --- 0.16481 0.17833 0.19836 0.20380 0.21342 Eigenvalues --- 0.21965 0.22210 0.22880 0.23010 0.23975 Eigenvalues --- 0.24124 0.24246 0.24459 0.24652 0.24991 Eigenvalues --- 0.25213 0.25822 0.26072 0.27017 0.28711 Eigenvalues --- 0.29397 0.30058 0.31172 0.32191 0.32483 Eigenvalues --- 0.33186 0.34175 0.34531 0.34947 0.35066 Eigenvalues --- 0.35160 0.35346 0.35394 0.35426 0.35476 Eigenvalues --- 0.35519 0.35608 0.35753 0.35874 0.35990 Eigenvalues --- 0.36103 0.36322 0.37542 0.40281 0.42248 Eigenvalues --- 0.42616 0.42767 0.43573 0.46040 0.46580 Eigenvalues --- 0.46897 0.48109 0.48272 0.49115 0.49776 Eigenvalues --- 0.51004 0.51939 0.52489 0.53312 0.54135 Eigenvalues --- 0.55209 0.56746 0.58437 0.59842 0.62200 Eigenvalues --- 0.64936 0.72580 1.44459 Eigenvalue 1 is 5.53D-05 Eigenvector: D88 D87 D86 D85 D77 1 -0.47019 -0.46539 -0.44262 -0.43781 -0.14663 D75 D78 D76 D79 D80 1 -0.14297 -0.13970 -0.13604 -0.12567 -0.11873 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-1.87080491D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61412 0.38588 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002610 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 -0.00000 -0.00000 -0.00000 3.29531 R2 3.24083 -0.00000 0.00000 -0.00000 0.00000 3.24083 R3 2.54101 0.00000 -0.00000 0.00000 0.00000 2.54101 R4 2.55794 -0.00000 -0.00000 -0.00000 -0.00000 2.55794 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60610 0.00000 0.00000 0.00000 0.00000 2.60610 R7 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R8 2.49689 0.00000 -0.00000 0.00000 0.00000 2.49689 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53144 -0.00000 0.00000 -0.00000 -0.00000 2.53144 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60338 0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 0.00000 0.00000 -0.00000 0.00000 2.18740 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 0.00000 0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R20 2.06492 -0.00000 -0.00000 -0.00000 -0.00000 2.06492 R21 2.96306 -0.00000 -0.00000 0.00000 0.00000 2.96306 R22 2.77293 -0.00000 -0.00000 -0.00000 -0.00000 2.77293 R23 2.79377 -0.00000 -0.00000 -0.00000 -0.00000 2.79377 R24 2.77556 -0.00000 -0.00000 -0.00000 -0.00000 2.77556 R25 2.98648 0.00000 0.00000 -0.00000 -0.00000 2.98648 R26 2.54024 0.00000 0.00000 0.00000 0.00000 2.54024 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73281 0.00000 -0.00000 -0.00000 -0.00000 2.73281 R29 2.54925 0.00000 0.00000 0.00000 0.00000 2.54925 R30 2.05726 0.00000 0.00000 0.00000 0.00000 2.05726 R31 2.51985 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.00010 D92 -3.14132 0.00000 0.00000 -0.00000 -0.00000 -3.14133 D93 -3.14144 -0.00000 -0.00000 0.00000 0.00000 -3.14144 D94 0.00009 0.00000 -0.00000 0.00000 0.00000 0.00009 D95 0.00014 -0.00000 -0.00000 0.00000 0.00000 0.00014 D96 -3.14151 0.00000 -0.00000 0.00000 0.00000 -3.14151 D97 -0.00023 0.00000 -0.00000 0.00000 0.00000 -0.00023 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14120 0.00000 -0.00000 0.00000 0.00000 3.14120 D100 -0.00026 -0.00000 -0.00000 0.00000 0.00000 -0.00026 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14158 -0.00000 -0.00000 0.00000 0.00000 3.14158 D104 0.00019 -0.00000 -0.00000 0.00000 0.00000 0.00019 D105 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D106 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00025 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.682943D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733001 5.276209 7.319075 2 9 0 -1.124196 7.878453 3.771767 3 9 0 3.834185 9.718466 3.960950 4 8 0 3.139121 5.677425 4.877609 5 1 0 3.376289 5.429712 3.957935 6 7 0 5.318609 7.406521 0.969549 7 7 0 4.495056 6.001977 2.519032 8 7 0 4.997047 7.113086 3.110130 9 7 0 2.016958 7.547541 8.471806 10 7 0 -0.448147 9.374177 15.437721 11 6 0 4.708225 6.228174 1.237130 12 6 0 5.478268 7.936410 2.169365 13 6 0 4.934060 7.260066 4.554962 14 6 0 3.530424 6.987299 5.059263 15 6 0 2.380816 8.044524 4.920501 16 6 0 1.044594 7.520291 4.566447 17 6 0 0.090878 8.347858 4.105430 18 6 0 0.283496 9.778388 4.193767 19 6 0 1.558970 10.217546 4.182569 20 6 0 2.589622 9.395880 4.384313 21 6 0 3.039584 7.615150 6.291360 22 6 0 2.290480 6.927908 7.363244 23 6 0 1.090017 5.482126 8.895558 24 6 0 1.333200 6.743666 9.357348 25 6 0 0.942603 7.293537 10.668634 26 6 0 0.246710 6.522403 11.606456 27 6 0 -0.113109 7.052090 12.832628 28 6 0 0.221095 8.374173 13.142845 29 6 0 0.916006 9.154794 12.215144 30 6 0 1.270699 8.614349 10.991079 31 6 0 -0.149289 8.927523 14.412516 32 1 0 4.413355 5.519036 0.476967 33 1 0 5.925119 8.892289 2.399102 34 1 0 0.837673 6.466711 4.694720 35 1 0 -0.579299 10.398627 4.430539 36 1 0 3.646644 8.420308 6.691229 37 1 0 0.580439 4.667279 9.387234 38 1 0 -0.020125 5.496133 11.383138 39 1 0 -0.651992 6.446616 13.551964 40 1 0 1.174854 10.179385 12.455854 41 1 0 1.808916 9.212645 10.267059 42 1 0 5.278749 8.256674 4.810847 43 1 0 5.595394 6.522571 5.016214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245821 0.000000 3 F 5.951943 5.292162 0.000000 4 O 2.845857 4.923746 4.201594 0.000000 5 H 3.744492 5.126925 4.313130 0.981535 0.000000 6 N 7.596795 7.041653 4.061661 4.797174 4.075639 7 N 5.585347 6.055287 4.040813 2.739850 1.910384 8 N 5.634122 6.204286 2.977272 2.938876 2.485835 9 N 2.562884 5.662748 5.325698 4.204145 5.167980 10 N 9.352174 11.780862 12.254517 11.749486 12.726767 11 C 6.837270 6.570003 4.512791 4.002312 3.132791 12 C 6.900958 6.794379 3.014716 4.231928 3.728382 13 C 4.671486 6.139891 2.757953 2.414676 2.476547 14 C 3.356383 4.910935 2.959364 1.379089 1.913833 15 C 3.719730 3.692191 2.415596 2.485965 2.958841 16 C 3.617564 2.337401 3.602835 2.807137 3.190237 17 C 4.739105 1.344647 3.988959 4.125440 4.396733 18 C 5.669059 2.401964 3.558818 5.043821 5.341532 19 C 5.855320 3.583224 2.339829 4.857227 5.126057 20 C 5.130138 4.058354 1.353601 3.791068 4.065849 21 C 2.869495 4.873883 3.238231 2.400703 3.214713 22 C 1.743802 5.046014 4.663244 2.909000 3.875526 23 C 1.714972 6.074401 7.058852 4.514519 5.441498 24 C 2.543193 6.206871 6.650224 4.946340 5.920671 25 C 3.989221 7.223611 7.696399 6.400975 7.377679 26 C 4.705709 8.068494 9.029870 7.372747 8.335953 27 C 6.079568 9.154473 10.069626 8.703392 9.673065 28 C 6.767536 9.480118 9.958350 9.170684 10.148284 29 C 6.299397 8.779640 8.772983 8.418655 9.386732 30 C 4.984026 7.641697 7.563945 7.034987 8.002533 31 C 8.197074 10.736691 11.212890 10.596755 11.574223 32 H 7.352394 6.861999 5.487148 4.584147 3.633266 33 H 7.406485 7.252925 2.737506 4.923427 4.573394 34 H 3.017640 2.587235 4.482345 2.439894 2.839506 35 H 6.318983 2.661235 4.490209 6.026298 6.368685 36 H 3.733842 5.619411 3.028995 3.327192 4.060499 37 H 2.444684 6.689610 8.096044 5.282421 6.154297 38 H 4.431526 8.051545 9.368708 7.234335 8.165395 39 H 6.775467 9.895726 11.082344 9.497823 10.454977 40 H 7.123143 9.273257 8.913355 9.030824 9.980999 41 H 4.918527 7.250657 6.642633 6.581291 7.521455 42 H 5.267515 6.497726 2.223944 3.351864 3.512624 43 H 4.666333 6.967062 3.798577 2.601300 2.690487 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197845 6.630631 6.149574 0.000000 10 N 15.698890 14.237258 13.664998 7.611656 0.000000 11 C 1.353761 1.319045 2.091558 7.830977 15.431860 12 C 1.321300 2.197955 1.339581 7.200879 14.602700 13 C 3.608950 2.433213 1.453655 4.892217 12.323638 14 C 4.483203 2.890354 2.442524 3.774905 11.368316 15 C 4.964645 3.795927 3.315069 3.604325 10.971916 16 C 5.587291 4.289857 4.231850 4.024682 11.128781 17 C 6.168390 5.236087 5.156140 4.838960 11.391431 18 C 6.432239 5.899428 5.522288 5.126713 11.274981 19 C 5.688606 5.399905 4.754805 5.073090 11.463780 20 C 4.802659 4.316078 3.553925 4.522378 11.463261 21 C 5.793026 4.353296 3.768813 2.409291 9.945570 22 C 7.090696 5.402212 5.044678 1.299104 8.870259 23 C 9.187268 7.247387 7.169106 2.303199 7.766203 24 C 9.310104 7.570337 7.251757 1.377652 6.860300 25 C 10.641168 8.983544 8.579164 2.458619 5.385856 26 C 11.817344 10.044927 9.752034 3.743089 4.826390 27 C 13.052273 11.344963 10.983824 4.878465 3.505831 28 C 13.232919 11.694420 11.182819 5.072183 2.591206 29 C 12.202573 10.805760 10.184535 4.219945 3.506286 30 C 10.875454 9.433798 8.845837 2.835792 4.827462 31 C 14.591940 13.098997 12.550733 6.472172 1.157524 32 H 2.150516 2.099985 3.132928 8.589238 16.196310 33 H 2.149183 3.226975 2.128954 7.345734 14.520892 34 H 5.902451 4.280893 4.497679 4.101864 11.203516 35 H 7.464347 6.980936 6.605596 5.585793 11.055530 36 H 6.046558 4.896464 4.044341 2.566720 9.704550 37 H 10.040475 8.017347 8.055460 3.346268 7.734421 38 H 11.857255 9.960678 9.809649 4.102906 5.626906 39 H 13.960182 12.182586 11.890658 5.843230 3.488301 40 H 12.521769 11.278959 10.552437 4.848544 3.489129 41 H 10.100679 8.806569 8.111348 2.457394 5.644128 42 H 3.934453 3.309116 2.068717 4.954268 12.123391 43 H 4.151323 2.778071 2.083239 5.079063 12.379977 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070895 3.611983 1.516217 0.000000 15 C 4.720507 4.144231 2.695932 1.567986 0.000000 16 C 5.116260 5.057334 3.898178 2.589652 1.478398 17 C 5.834390 5.739479 4.984153 3.819868 2.449524 18 C 6.397183 5.871690 5.300957 4.368272 2.816589 19 C 5.874394 4.961599 4.502954 3.884549 2.437621 20 C 4.942428 3.921776 3.176037 2.672438 1.468761 21 C 5.500301 4.800129 2.594263 1.467373 1.580378 22 C 6.623020 6.177010 3.871083 2.617120 2.687375 23 C 8.502913 8.397734 6.064528 4.789393 4.902359 24 C 8.808773 8.382800 6.024597 4.833290 4.740817 25 C 10.211179 9.655212 7.301358 6.185115 5.972728 26 C 11.292237 10.882431 8.499350 7.339253 7.181452 27 C 12.584899 12.072726 9.697263 8.585146 8.355019 28 C 12.902934 12.175663 9.859260 8.844172 8.507644 29 C 11.977597 11.100288 8.855119 7.920850 7.522645 30 C 10.613668 9.797239 7.528472 6.552870 6.197498 31 C 14.299396 13.510976 11.215713 10.236606 9.863036 32 H 1.080589 3.137188 4.464568 4.892116 5.500391 33 H 3.150956 1.079889 2.879945 4.054628 4.431506 34 H 5.195479 5.483845 4.174845 2.766733 2.218504 35 H 7.453084 6.918782 6.345327 5.377943 3.813678 36 H 5.973241 4.902680 2.750861 2.174934 2.208849 37 H 9.268183 9.315235 7.001958 5.728547 5.882079 38 H 11.217605 11.003677 8.618549 7.404146 7.350136 39 H 13.432602 13.013960 10.621287 9.482137 9.287271 40 H 12.407923 11.373749 9.223781 8.393312 7.924237 41 H 9.942468 8.981401 6.797583 5.919197 5.502478 42 H 4.148707 2.668296 1.085134 2.174779 2.907757 43 H 3.892971 3.180757 1.092710 2.117056 3.557951 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446140 0.000000 19 C 2.772567 2.378440 1.349007 0.000000 20 C 2.436825 2.723940 2.345386 1.333447 0.000000 21 C 2.638998 3.742996 4.083567 3.662197 2.647696 22 C 3.118529 4.179457 4.711561 4.633953 3.880000 23 C 4.785121 5.670628 6.419905 6.697491 6.157728 24 C 4.862013 5.630225 6.080624 6.236758 5.774419 25 C 6.107250 6.701692 6.966550 7.141343 6.828265 26 C 7.155007 7.721525 8.096342 8.395845 8.118217 27 C 8.359978 8.825226 9.067520 9.361596 9.174537 28 C 8.658052 9.038391 9.058792 9.245241 9.130481 29 C 7.822449 8.191425 8.070405 8.128045 8.011307 30 C 6.521042 6.991077 6.966564 7.000654 6.782309 31 C 10.017522 10.326167 10.263241 10.451513 10.406049 32 H 5.663693 6.312827 7.000886 6.629856 5.798558 33 H 5.513555 6.102977 5.986142 4.899012 3.914103 34 H 1.081342 2.108004 3.394889 3.853743 3.427201 35 H 3.307615 2.181854 1.088657 2.160202 3.324109 36 H 3.477843 4.397167 4.403687 3.725832 2.718621 37 H 5.620953 6.456299 7.292717 7.671476 7.171172 38 H 7.190141 7.817269 8.373587 8.754055 8.426290 39 H 9.207101 9.664553 9.977561 10.338948 10.161302 40 H 8.326494 8.617371 8.319700 8.282286 8.231964 41 H 5.995434 6.454857 6.287436 6.171979 5.937152 42 H 4.304656 5.236405 5.258227 4.251648 2.951461 43 H 4.680546 5.870340 6.284347 5.535388 4.205932 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365237 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975519 4.405998 3.776838 2.419854 28 C 7.447338 6.306966 5.211373 4.269112 2.794650 29 C 6.478527 5.512634 4.953627 3.762258 2.420058 30 C 5.120031 4.128586 3.772887 2.484439 1.398628 31 C 8.822948 7.722899 6.621440 5.702783 4.228332 32 H 6.331517 7.342501 9.050889 9.478831 10.911693 33 H 5.010695 6.458490 8.786999 8.609268 9.786043 34 H 2.952387 3.073170 4.322051 4.697058 6.031775 35 H 4.930184 5.374224 6.847992 6.425717 7.132433 36 H 1.084757 2.125568 4.475301 3.907856 4.939757 37 H 4.931712 3.482991 1.079533 2.208829 2.944551 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228584 6.869502 5.064283 4.650165 3.402000 40 H 6.932064 6.144217 5.894672 4.629253 3.402384 41 H 4.457882 3.726133 4.039134 2.673899 2.143534 42 H 2.759951 4.148506 6.475218 6.207030 7.351426 43 H 3.058085 4.073733 6.035747 6.087744 7.361569 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783512 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433683 2.452539 3.717616 32 H 11.926155 13.247697 13.643728 12.776345 11.401921 33 H 11.074116 12.194465 12.175071 11.023375 9.775630 34 H 6.937177 8.214147 8.682707 7.986784 6.666634 35 H 8.197633 9.056033 8.980162 8.023910 7.046051 36 H 6.270649 7.329702 7.304783 6.205601 4.916450 37 H 2.911667 4.247243 5.289121 5.314835 4.316033 38 H 1.083652 2.128537 3.381992 3.867089 3.397529 39 H 2.144392 1.083716 2.155258 3.402930 3.867032 40 H 3.867357 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631883 9.740232 9.747608 8.640820 7.374800 43 H 8.487620 9.693488 9.917340 8.980527 7.666651 31 32 33 34 35 31 C 0.000000 32 H 15.054402 0.000000 33 H 13.461864 4.166398 0.000000 34 H 10.072997 5.610082 6.085672 0.000000 35 H 10.098956 8.022951 6.978771 4.187788 0.000000 36 H 8.618854 6.900890 4.882271 3.961428 5.184887 37 H 6.628397 9.737022 9.759627 5.032278 7.665649 38 H 4.579111 11.772885 11.295694 6.812693 8.525594 39 H 2.673605 14.052533 13.176724 8.981664 9.941030 40 H 2.673769 13.255206 11.196423 8.610044 8.217713 41 H 4.593547 10.782938 8.885409 6.287641 6.416782 42 H 11.050144 5.198662 2.576492 4.789636 6.248946 43 H 11.272784 4.796776 3.545922 4.768898 7.313936 36 37 38 39 40 36 H 0.000000 37 H 5.545745 0.000000 38 H 6.634003 2.243057 0.000000 39 H 8.333272 4.693602 2.450813 0.000000 40 H 6.514215 6.336646 4.950914 4.297953 0.000000 41 H 4.097755 4.789948 4.289929 4.949505 2.475368 42 H 2.495272 7.476711 8.882211 10.717143 8.887345 43 H 3.194481 6.906352 8.551336 10.578026 9.394770 41 42 43 41 H 0.000000 42 H 6.536350 0.000000 43 H 7.010369 1.774698 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): 0.3202117 0.0637647 0.0616382 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 2859.4092961749 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000011 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2511 1740. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2160 360. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000001129 0.000000050 -0.000000465 2 9 0.000000737 0.000001957 -0.000000386 3 9 0.000001719 -0.000000051 0.000000415 4 8 -0.000000550 0.000000397 -0.000000296 5 1 -0.000000281 -0.000000139 -0.000000261 6 7 0.000000835 0.000000003 0.000000241 7 7 0.000000154 -0.000000085 -0.000000019 8 7 0.000000414 -0.000000535 0.000000352 9 7 -0.000000097 -0.000000266 0.000000160 10 7 -0.000000823 -0.000000254 0.000000482 11 6 0.000000257 -0.000000211 0.000000524 12 6 0.000000839 -0.000000246 0.000000675 13 6 0.000000226 -0.000000575 0.000000427 14 6 -0.000000245 -0.000000595 0.000000070 15 6 0.000001068 0.000000090 0.000000117 16 6 -0.000000055 0.000000903 -0.000000289 17 6 0.000000741 0.000001636 -0.000000208 18 6 0.000001341 0.000001228 0.000000178 19 6 0.000000688 0.000001033 0.000000428 20 6 0.000001087 0.000000085 0.000000652 21 6 0.000000370 -0.000000103 0.000000012 22 6 -0.000000307 -0.000000059 -0.000000139 23 6 -0.000001171 0.000000040 -0.000000645 24 6 -0.000000794 -0.000000104 -0.000000271 25 6 -0.000000790 -0.000000261 -0.000000263 26 6 -0.000001118 -0.000000203 -0.000000484 27 6 -0.000001305 -0.000000271 -0.000000529 28 6 -0.000000665 -0.000000402 -0.000000237 29 6 -0.000000078 -0.000000436 0.000000038 30 6 -0.000000296 -0.000000338 0.000000041 31 6 -0.000000535 -0.000000803 -0.000000614 32 1 0.000000252 0.000000338 -0.000000039 33 1 0.000001277 -0.000000546 0.000000881 34 1 -0.000000004 0.000000848 -0.000000436 35 1 0.000001723 0.000001416 0.000000086 36 1 0.000000417 -0.000000637 0.000000435 37 1 -0.000001656 0.000000192 -0.000000807 38 1 -0.000001562 0.000000044 -0.000000732 39 1 -0.000001562 -0.000000138 -0.000000711 40 1 0.000000205 -0.000000664 0.000000328 41 1 0.000000172 -0.000000499 0.000000321 42 1 0.000000605 -0.000000871 0.000000604 43 1 -0.000000102 -0.000000969 0.000000365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001957 RMS 0.000000675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000665 RMS 0.000000155 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 25 26 28 39 76 DE= -1.50D-11 DEPred=-2.68D-11 R= 5.59D-01 Trust test= 5.59D-01 RLast= 8.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= -1 0 0 -1 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 1 0 1 0 Eigenvalues --- 0.00035 0.00067 0.00141 0.00320 0.00842 Eigenvalues --- 0.01230 0.01346 0.01493 0.01666 0.01832 Eigenvalues --- 0.01865 0.01916 0.02011 0.02024 0.02110 Eigenvalues --- 0.02125 0.02170 0.02172 0.02191 0.02218 Eigenvalues --- 0.02233 0.02242 0.02261 0.02324 0.02409 Eigenvalues --- 0.02473 0.02559 0.02599 0.02643 0.02821 Eigenvalues --- 0.03225 0.03651 0.04101 0.05253 0.05674 Eigenvalues --- 0.05732 0.05878 0.06532 0.06713 0.07206 Eigenvalues --- 0.07554 0.08182 0.09207 0.10339 0.12516 Eigenvalues --- 0.13095 0.14267 0.15511 0.15871 0.15883 Eigenvalues --- 0.15948 0.15996 0.16002 0.16016 0.16061 Eigenvalues --- 0.16538 0.17566 0.19367 0.20136 0.21087 Eigenvalues --- 0.21998 0.22349 0.22891 0.23033 0.23728 Eigenvalues --- 0.23997 0.24226 0.24267 0.24669 0.24998 Eigenvalues --- 0.25086 0.25743 0.26026 0.26410 0.27674 Eigenvalues --- 0.29170 0.29706 0.30575 0.31592 0.32270 Eigenvalues --- 0.33067 0.34083 0.34320 0.34948 0.35034 Eigenvalues --- 0.35162 0.35283 0.35368 0.35425 0.35469 Eigenvalues --- 0.35484 0.35600 0.35630 0.35836 0.35903 Eigenvalues --- 0.36024 0.36180 0.36826 0.40313 0.42205 Eigenvalues --- 0.42638 0.42846 0.43171 0.45867 0.46068 Eigenvalues --- 0.46872 0.47729 0.48168 0.48830 0.49138 Eigenvalues --- 0.50578 0.51050 0.51995 0.53195 0.53541 Eigenvalues --- 0.54236 0.56010 0.57037 0.58880 0.60742 Eigenvalues --- 0.64879 0.67325 1.27183 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-4.22921231D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69020 0.30980 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003473 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.24083 0.00000 -0.00000 -0.00000 -0.00000 3.24083 R3 2.54101 -0.00000 -0.00000 -0.00000 -0.00000 2.54101 R4 2.55794 0.00000 0.00000 0.00000 0.00000 2.55794 R5 1.85483 0.00000 0.00000 -0.00000 0.00000 1.85483 R6 2.60610 -0.00000 -0.00000 0.00000 -0.00000 2.60610 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49689 0.00000 -0.00000 0.00000 0.00000 2.49689 R9 2.56053 -0.00000 -0.00000 0.00000 0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 -0.00000 -0.00000 2.49263 R11 2.53144 0.00000 0.00000 -0.00000 -0.00000 2.53144 R12 2.74701 -0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 0.00000 -0.00000 -0.00000 -0.00000 2.45495 R14 2.60338 -0.00000 -0.00000 0.00000 -0.00000 2.60338 R15 2.18740 0.00000 -0.00000 0.00000 0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86523 -0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05061 -0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06492 -0.00000 0.00000 -0.00000 0.00000 2.06492 R21 2.96306 -0.00000 -0.00000 -0.00001 -0.00001 2.96306 R22 2.77293 -0.00000 0.00000 0.00000 0.00000 2.77293 R23 2.79377 0.00000 0.00000 0.00000 0.00000 2.79377 R24 2.77556 0.00000 0.00000 0.00000 0.00000 2.77556 R25 2.98648 -0.00000 0.00000 0.00000 0.00000 2.98648 R26 2.54024 -0.00000 -0.00000 -0.00000 -0.00000 2.54024 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73281 -0.00000 0.00000 0.00000 0.00000 2.73281 R29 2.54925 -0.00000 -0.00000 -0.00000 -0.00000 2.54925 R30 2.05726 -0.00000 -0.00000 -0.00000 -0.00000 2.05726 R31 2.51985 0.00000 0.00000 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0.00000 -0.00022 D109 -0.00025 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000250 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-6.296925D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733025 5.276198 7.319075 2 9 0 -1.124214 7.878466 3.771862 3 9 0 3.834171 9.718466 3.960919 4 8 0 3.139132 5.677420 4.877596 5 1 0 3.376309 5.429704 3.957925 6 7 0 5.318593 7.406516 0.969528 7 7 0 4.495077 6.001963 2.519023 8 7 0 4.997047 7.113085 3.110112 9 7 0 2.016979 7.547533 8.471804 10 7 0 -0.448195 9.374201 15.437685 11 6 0 4.708235 6.228158 1.237118 12 6 0 5.478248 7.936415 2.169340 13 6 0 4.934066 7.260070 4.554944 14 6 0 3.530435 6.987293 5.059253 15 6 0 2.380829 8.044519 4.920506 16 6 0 1.044598 7.520290 4.566475 17 6 0 0.090869 8.347865 4.105501 18 6 0 0.283490 9.778394 4.193858 19 6 0 1.558964 10.217549 4.182628 20 6 0 2.589622 9.395879 4.384326 21 6 0 3.039611 7.615138 6.291360 22 6 0 2.290507 6.927898 7.363244 23 6 0 1.090032 5.482120 8.895553 24 6 0 1.333213 6.743660 9.357342 25 6 0 0.942606 7.293536 10.668623 26 6 0 0.246691 6.522410 11.606435 27 6 0 -0.113141 7.052104 12.832601 28 6 0 0.221072 8.374184 13.142821 29 6 0 0.916006 9.154796 12.215130 30 6 0 1.270710 8.614345 10.991071 31 6 0 -0.149325 8.927540 14.412486 32 1 0 4.413376 5.519009 0.476961 33 1 0 5.925080 8.892305 2.399071 34 1 0 0.837683 6.466707 4.694732 35 1 0 -0.579296 10.398630 4.430672 36 1 0 3.646676 8.420292 6.691228 37 1 0 0.580448 4.667275 9.387228 38 1 0 -0.020152 5.496143 11.383115 39 1 0 -0.652042 6.446636 13.551930 40 1 0 1.174862 10.179385 12.455842 41 1 0 1.808945 9.212635 10.267058 42 1 0 5.278747 8.256683 4.810823 43 1 0 5.595411 6.522584 5.016195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245792 0.000000 3 F 5.951955 5.292157 0.000000 4 O 2.845863 4.923756 4.201599 0.000000 5 H 3.744500 5.126964 4.313134 0.981535 0.000000 6 N 7.596796 7.041703 4.061656 4.797168 4.075631 7 N 5.585353 6.055353 4.040824 2.739851 1.910382 8 N 5.634125 6.204318 2.977275 2.938875 2.485830 9 N 2.562884 5.662691 5.325713 4.204150 5.167986 10 N 9.352174 11.780732 12.254523 11.749493 12.726774 11 C 6.837273 6.570076 4.512796 4.002308 3.132785 12 C 6.900958 6.794405 3.014706 4.231922 3.728375 13 C 4.671491 6.139901 2.757961 2.414678 2.476546 14 C 3.356386 4.910939 2.959375 1.379088 1.913834 15 C 3.719728 3.692192 2.415598 2.485965 2.958851 16 C 3.617553 2.337401 3.602831 2.807141 3.190260 17 C 4.739079 1.344647 3.988955 4.125447 4.396766 18 C 5.669029 2.401965 3.558818 5.043825 5.341562 19 C 5.855300 3.583222 2.339830 4.857230 5.126079 20 C 5.130135 4.058354 1.353602 3.791070 4.065862 21 C 2.869495 4.873874 3.238251 2.400705 3.214717 22 C 1.743803 5.045981 4.663260 2.909004 3.875532 23 C 1.714972 6.074338 7.058863 4.514525 5.441506 24 C 2.543193 6.206796 6.650237 4.946346 5.920678 25 C 3.989221 7.223517 7.696410 6.400981 7.377686 26 C 4.705708 8.068383 9.029879 7.372754 8.335960 27 C 6.079568 9.154351 10.069633 8.703399 9.673072 28 C 6.767535 9.480000 9.958359 9.170690 10.148291 29 C 6.299396 8.779538 8.772994 8.418660 9.386737 30 C 4.984026 7.641607 7.563958 7.034992 8.002539 31 C 8.197074 10.736566 11.212897 10.596762 11.574230 32 H 7.352399 6.862093 5.487156 4.584144 3.633262 33 H 7.406483 7.252928 2.737483 4.923421 4.573386 34 H 3.017635 2.587237 4.482339 2.439893 2.839521 35 H 6.318940 2.661238 4.490209 6.026298 6.368714 36 H 3.733842 5.619401 3.029026 3.327192 4.060500 37 H 2.444684 6.689541 8.096054 5.282428 6.154305 38 H 4.431527 8.051434 9.368715 7.234343 8.165404 39 H 6.775467 9.895596 11.082350 9.497830 10.454985 40 H 7.123143 9.273160 8.913366 9.030828 9.981004 41 H 4.918526 7.250586 6.642650 6.581295 7.521460 42 H 5.267519 6.497722 2.223949 3.351866 3.512622 43 H 4.666343 6.967076 3.798584 2.601311 2.690490 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197847 6.630638 6.149577 0.000000 10 N 15.698892 14.237266 13.665005 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830982 15.431864 12 C 1.321300 2.197955 1.339581 7.200879 14.602702 13 C 3.608950 2.433212 1.453655 4.892220 12.323649 14 C 4.483203 2.890359 2.442524 3.774907 11.368319 15 C 4.964649 3.795945 3.315071 3.604316 10.971894 16 C 5.587308 4.289893 4.231863 4.024656 11.128729 17 C 6.168433 5.236145 5.156168 4.838909 11.391328 18 C 6.432292 5.899489 5.522318 5.126650 11.274855 19 C 5.688650 5.399954 4.754829 5.073046 11.463691 20 C 4.802676 4.316107 3.553937 4.522364 11.463225 21 C 5.793029 4.353302 3.768813 2.409291 9.945569 22 C 7.090697 5.402218 5.044679 1.299103 8.870258 23 C 9.187269 7.247393 7.169111 2.303199 7.766203 24 C 9.310106 7.570344 7.251762 1.377652 6.860300 25 C 10.641169 8.983551 8.579170 2.458619 5.385856 26 C 11.817345 10.044935 9.752041 3.743088 4.826390 27 C 13.052274 11.344971 10.983831 4.878465 3.505832 28 C 13.232920 11.694428 11.182825 5.072183 2.591206 29 C 12.202575 10.805767 10.184539 4.219944 3.506286 30 C 10.875456 9.433805 8.845840 2.835792 4.827462 31 C 14.591942 13.099005 12.550739 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589246 16.196315 33 H 2.149183 3.226976 2.128954 7.345730 14.520892 34 H 5.902452 4.280914 4.497681 4.101852 11.203483 35 H 7.464406 6.980998 6.605625 5.585709 11.055360 36 H 6.046561 4.896467 4.044340 2.566724 9.704557 37 H 10.040475 8.017354 8.055466 3.346268 7.734422 38 H 11.857257 9.960687 9.809658 4.102906 5.626907 39 H 13.960183 12.182595 11.890666 5.843230 3.488303 40 H 12.521770 11.278965 10.552439 4.848543 3.489129 41 H 10.100681 8.806575 8.111349 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954271 12.123403 43 H 4.151323 2.778066 2.083239 5.079067 12.379997 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481926 2.538638 0.000000 14 C 4.070898 3.611980 1.516217 0.000000 15 C 4.720523 4.144226 2.695926 1.567983 0.000000 16 C 5.116293 5.057338 3.898180 2.589653 1.478400 17 C 5.834453 5.739500 4.984161 3.819871 2.449525 18 C 6.397254 5.871718 5.300962 4.368272 2.816588 19 C 5.874451 4.961621 4.502956 3.884549 2.437619 20 C 4.942459 3.921780 3.176037 2.672441 1.468761 21 C 5.500307 4.800126 2.594258 1.467373 1.580380 22 C 6.623025 6.177009 3.871084 2.617122 2.687372 23 C 8.502917 8.397735 6.064536 4.789396 4.902351 24 C 8.808777 8.382801 6.024604 4.833292 4.740806 25 C 10.211184 9.655213 7.301366 6.185118 5.972713 26 C 11.292240 10.882433 8.499362 7.339257 7.181435 27 C 12.584903 12.072728 9.697276 8.585150 8.355000 28 C 12.902938 12.175665 9.859269 8.844175 8.507625 29 C 11.977602 11.100288 8.855125 7.920851 7.522630 30 C 10.613673 9.797239 7.528477 6.552871 6.197485 31 C 14.299401 13.510978 11.215723 10.236609 9.863016 32 H 1.080589 3.137188 4.464567 4.892120 5.500413 33 H 3.150956 1.079889 2.879946 4.054622 4.431489 34 H 5.195495 5.483839 4.174843 2.766730 2.218504 35 H 7.453161 6.918812 6.345326 5.377938 3.813675 36 H 5.973246 4.902679 2.750854 2.174935 2.208853 37 H 9.268186 9.315236 7.001967 5.728550 5.882070 38 H 11.217609 11.003680 8.618564 7.404150 7.350119 39 H 13.432606 13.013964 10.621301 9.482141 9.287250 40 H 12.407928 11.373749 9.223785 8.393313 7.924222 41 H 9.942474 8.981400 6.797583 5.919198 5.502468 42 H 4.148706 2.668296 1.085134 2.174778 2.907744 43 H 3.892967 3.180759 1.092710 2.117058 3.557946 16 17 18 19 20 16 C 0.000000 17 C 1.344238 0.000000 18 C 2.411879 1.446140 0.000000 19 C 2.772564 2.378438 1.349006 0.000000 20 C 2.436824 2.723940 2.345387 1.333447 0.000000 21 C 2.638995 3.742986 4.083551 3.662186 2.647698 22 C 3.118514 4.179426 4.711523 4.633927 3.879994 23 C 4.785094 5.670576 6.419845 6.697451 6.157715 24 C 4.861981 5.630163 6.080550 6.236708 5.774402 25 C 6.107211 6.701615 6.966457 7.141280 6.828242 26 C 7.154960 7.721437 8.096238 8.395774 8.118190 27 C 8.359928 8.825129 9.067406 9.361518 9.174506 28 C 8.658004 9.038297 9.058677 9.245161 9.130450 29 C 7.822408 8.191342 8.070300 8.127972 8.011279 30 C 6.521006 6.991003 6.966471 7.000589 6.782286 31 C 10.017471 10.326067 10.263120 10.451429 10.406015 32 H 5.663737 6.312907 7.000975 6.629926 5.798595 33 H 5.513544 6.102977 5.986146 4.899012 3.914090 34 H 1.081343 2.108004 3.394889 3.853740 3.427199 35 H 3.307614 2.181855 1.088656 2.160202 3.324109 36 H 3.477842 4.397158 4.403671 3.725822 2.718626 37 H 5.620925 6.456243 7.292654 7.671434 7.171158 38 H 7.190094 7.817181 8.373487 8.753987 8.426263 39 H 9.207048 9.664452 9.977442 10.338866 10.161269 40 H 8.326456 8.617291 8.319598 8.282214 8.231937 41 H 5.995406 6.454797 6.287356 6.171922 5.937134 42 H 4.304648 5.236399 5.258216 4.251636 2.951450 43 H 4.680552 5.870349 6.284349 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365237 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447337 6.306966 5.211373 4.269112 2.794650 29 C 6.478526 5.512633 4.953627 3.762258 2.420058 30 C 5.120030 4.128586 3.772887 2.484439 1.398628 31 C 8.822947 7.722898 6.621440 5.702782 4.228332 32 H 6.331526 7.342509 9.050894 9.478837 10.911699 33 H 5.010688 6.458485 8.786998 8.609265 9.786041 34 H 2.952388 3.073165 4.322035 4.697040 6.031751 35 H 4.930159 5.374172 6.847912 6.425619 7.132309 36 H 1.084756 2.125569 4.475303 3.907860 4.939762 37 H 4.931712 3.482991 1.079533 2.208829 2.944551 38 H 6.307001 4.852673 2.724091 2.737089 2.160561 39 H 8.228583 6.869501 5.064283 4.650165 3.402000 40 H 6.932063 6.144216 5.894671 4.629252 3.402384 41 H 4.457882 3.726132 4.039134 2.673899 2.143534 42 H 2.759945 4.148506 6.475226 6.207037 7.351434 43 H 3.058077 4.073734 6.035762 6.087755 7.361583 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397462 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452470 1.433683 2.452539 3.717616 32 H 11.926160 13.247701 13.643733 12.776352 11.401928 33 H 11.074116 12.194466 12.175070 11.023372 9.775627 34 H 6.937147 8.214114 8.682677 7.986760 6.666614 35 H 8.197494 9.055880 8.980007 8.023767 7.045923 36 H 6.270655 7.329709 7.304789 6.205607 4.916454 37 H 2.911666 4.247243 5.289121 5.314835 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631896 9.740246 9.747619 8.640826 7.374805 43 H 8.487642 9.693511 9.917358 8.980536 7.666658 31 32 33 34 35 31 C 0.000000 32 H 15.054407 0.000000 33 H 13.461863 4.166399 0.000000 34 H 10.072965 5.610108 6.085654 0.000000 35 H 10.098792 8.023048 6.978776 4.187789 0.000000 36 H 8.618860 6.900897 4.882267 3.961430 5.184860 37 H 6.628397 9.737025 9.759626 5.032260 7.665565 38 H 4.579111 11.772888 11.295696 6.812660 8.525461 39 H 2.673606 14.052537 13.176726 8.981628 9.940870 40 H 2.673769 13.255213 11.196419 8.610023 8.217573 41 H 4.593547 10.782946 8.885403 6.287629 6.416672 42 H 11.050156 5.198662 2.576492 4.789628 6.248929 43 H 11.272803 4.796772 3.545927 4.768903 7.313930 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634010 2.243058 0.000000 39 H 8.333279 4.693602 2.450812 0.000000 40 H 6.514219 6.336645 4.950915 4.297953 0.000000 41 H 4.097758 4.789948 4.289929 4.949505 2.475367 42 H 2.495264 7.476720 8.882226 10.717158 8.887349 43 H 3.194464 6.906371 8.551362 10.578053 9.394775 41 42 43 41 H 0.000000 42 H 6.536350 0.000000 43 H 7.010368 1.774698 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): 0.3202126 0.0637649 0.0616383 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 2859.4102713035 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000017 -0.000015 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 2634 2459. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2476 2402. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000000967 0.000000156 -0.000000558 2 9 0.000000617 0.000001961 -0.000000498 3 9 0.000001171 -0.000000136 0.000000691 4 8 -0.000000461 0.000000048 -0.000000227 5 1 -0.000000385 0.000000068 -0.000000237 6 7 0.000000865 -0.000000189 0.000000689 7 7 -0.000000055 -0.000000103 0.000000211 8 7 0.000000573 -0.000000552 0.000000387 9 7 -0.000000270 -0.000000198 0.000000024 10 7 -0.000000651 -0.000000524 0.000000044 11 6 0.000000443 0.000000202 -0.000000057 12 6 0.000000828 -0.000000316 0.000000477 13 6 0.000000303 -0.000000610 0.000000272 14 6 0.000000342 -0.000000386 0.000000147 15 6 0.000000259 0.000000360 0.000000361 16 6 0.000000396 0.000000805 -0.000000211 17 6 0.000000744 0.000001172 -0.000000105 18 6 0.000001287 0.000001455 -0.000000004 19 6 0.000001678 0.000000621 0.000000500 20 6 0.000001315 0.000000420 0.000000330 21 6 -0.000000126 -0.000000002 -0.000000131 22 6 -0.000000325 -0.000000331 0.000000002 23 6 -0.000001213 0.000000064 -0.000000493 24 6 -0.000000677 -0.000000160 -0.000000373 25 6 -0.000000738 -0.000000241 -0.000000282 26 6 -0.000001184 -0.000000125 -0.000000453 27 6 -0.000001184 -0.000000319 -0.000000531 28 6 -0.000000628 -0.000000320 -0.000000164 29 6 -0.000000204 -0.000000552 0.000000059 30 6 -0.000000250 -0.000000337 0.000000052 31 6 -0.000000692 -0.000000556 -0.000000196 32 1 0.000000158 0.000000277 -0.000000015 33 1 0.000001289 -0.000000730 0.000000839 34 1 -0.000000118 0.000001000 -0.000000408 35 1 0.000001434 0.000001589 0.000000048 36 1 0.000000344 -0.000000545 0.000000446 37 1 -0.000001546 0.000000191 -0.000000818 38 1 -0.000001542 0.000000042 -0.000000753 39 1 -0.000001518 -0.000000122 -0.000000642 40 1 0.000000148 -0.000000648 0.000000348 41 1 0.000000107 -0.000000526 0.000000254 42 1 0.000000628 -0.000000865 0.000000629 43 1 -0.000000196 -0.000001036 0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001961 RMS 0.000000658 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 0.000000054 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 25 26 28 39 77 DE= 7.28D-12 DEPred=-6.30D-11 R=-1.16D-01 Trust test=-1.16D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 -1 0 0 -1 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 1 0 1 0 Eigenvalues --- 0.00043 0.00060 0.00241 0.00331 0.00866 Eigenvalues --- 0.01182 0.01274 0.01531 0.01645 0.01828 Eigenvalues --- 0.01857 0.01896 0.02012 0.02015 0.02110 Eigenvalues --- 0.02128 0.02153 0.02171 0.02188 0.02218 Eigenvalues --- 0.02232 0.02240 0.02255 0.02328 0.02419 Eigenvalues --- 0.02473 0.02554 0.02590 0.02631 0.02804 Eigenvalues --- 0.03060 0.03680 0.03945 0.05140 0.05626 Eigenvalues --- 0.05715 0.05879 0.06549 0.06720 0.07126 Eigenvalues --- 0.07549 0.08216 0.09163 0.10185 0.12341 Eigenvalues --- 0.13101 0.14016 0.15617 0.15875 0.15940 Eigenvalues --- 0.15949 0.15995 0.16002 0.16016 0.16081 Eigenvalues --- 0.16546 0.17698 0.19827 0.20235 0.21079 Eigenvalues --- 0.22004 0.22456 0.22823 0.22906 0.23853 Eigenvalues --- 0.24098 0.24205 0.24430 0.24669 0.24986 Eigenvalues --- 0.25209 0.25803 0.26262 0.26470 0.27953 Eigenvalues --- 0.29312 0.29733 0.30818 0.31609 0.32053 Eigenvalues --- 0.32999 0.34081 0.34431 0.34930 0.34971 Eigenvalues --- 0.35199 0.35320 0.35379 0.35430 0.35473 Eigenvalues --- 0.35495 0.35605 0.35656 0.35824 0.35908 Eigenvalues --- 0.36029 0.36152 0.36868 0.40304 0.41593 Eigenvalues --- 0.42243 0.42773 0.43311 0.46027 0.46416 Eigenvalues --- 0.46880 0.48012 0.48219 0.48927 0.49532 Eigenvalues --- 0.50689 0.51551 0.51960 0.53119 0.53649 Eigenvalues --- 0.54251 0.55892 0.57057 0.58910 0.60713 Eigenvalues --- 0.64864 0.67205 1.27951 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-5.40545459D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.84527 0.15473 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002532 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 -0.00000 -0.00000 -0.00000 3.29531 R2 3.24083 -0.00000 0.00000 0.00000 0.00000 3.24083 R3 2.54101 -0.00000 0.00000 -0.00000 -0.00000 2.54101 R4 2.55794 -0.00000 -0.00000 -0.00000 -0.00000 2.55794 R5 1.85483 0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60610 -0.00000 0.00000 -0.00000 -0.00000 2.60610 R7 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R8 2.49689 -0.00000 -0.00000 -0.00000 -0.00000 2.49689 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53144 0.00000 0.00000 0.00000 0.00000 2.53144 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60338 -0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 0.00000 -0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 0.00000 0.00000 2.04069 R18 2.86524 0.00000 -0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 -0.00000 -0.00000 0.00000 0.00000 2.05061 R20 2.06492 -0.00000 -0.00000 0.00000 0.00000 2.06492 R21 2.96306 0.00000 0.00000 -0.00000 0.00000 2.96306 R22 2.77293 0.00000 -0.00000 0.00000 0.00000 2.77294 R23 2.79377 0.00000 -0.00000 0.00000 0.00000 2.79377 R24 2.77556 0.00000 -0.00000 0.00000 0.00000 2.77556 R25 2.98648 -0.00000 -0.00000 -0.00000 -0.00000 2.98648 R26 2.54024 0.00000 0.00000 -0.00000 -0.00000 2.54024 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73281 0.00000 -0.00000 0.00000 0.00000 2.73281 R29 2.54925 0.00000 0.00000 -0.00000 -0.00000 2.54925 R30 2.05726 0.00000 0.00000 -0.00000 -0.00000 2.05726 R31 2.51985 -0.00000 0.00000 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-0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 0.00000 -0.00000 0.00000 3.14148 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.159148D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732978 5.276216 7.319059 2 9 0 -1.124210 7.878449 3.771804 3 9 0 3.834162 9.718468 3.960910 4 8 0 3.139130 5.677424 4.877602 5 1 0 3.376311 5.429706 3.957933 6 7 0 5.318618 7.406514 0.969547 7 7 0 4.495082 6.001969 2.519038 8 7 0 4.997058 7.113087 3.110130 9 7 0 2.016968 7.547537 8.471805 10 7 0 -0.448145 9.374181 15.437714 11 6 0 4.708249 6.228161 1.237134 12 6 0 5.478270 7.936412 2.169360 13 6 0 4.934062 7.260076 4.554961 14 6 0 3.530427 6.987299 5.059256 15 6 0 2.380817 8.044519 4.920495 16 6 0 1.044592 7.520285 4.566448 17 6 0 0.090866 8.347854 4.105458 18 6 0 0.283480 9.778385 4.193813 19 6 0 1.558952 10.217543 4.182600 20 6 0 2.589612 9.395879 4.384311 21 6 0 3.039586 7.615149 6.291355 22 6 0 2.290482 6.927907 7.363239 23 6 0 1.089997 5.482133 8.895543 24 6 0 1.333197 6.743667 9.357341 25 6 0 0.942604 7.293537 10.668628 26 6 0 0.246698 6.522409 11.606445 27 6 0 -0.113120 7.052098 12.832617 28 6 0 0.221098 8.374176 13.142839 29 6 0 0.916024 9.154790 12.215144 30 6 0 1.270715 8.614344 10.991079 31 6 0 -0.149285 8.927528 14.412509 32 1 0 4.413389 5.519014 0.476976 33 1 0 5.925109 8.892298 2.399093 34 1 0 0.837680 6.466701 4.694704 35 1 0 -0.579312 10.398617 4.430613 36 1 0 3.646644 8.420307 6.691227 37 1 0 0.580405 4.667291 9.387215 38 1 0 -0.020148 5.496143 11.383123 39 1 0 -0.652015 6.446629 13.551949 40 1 0 1.174885 10.179377 12.455858 41 1 0 1.808944 9.212635 10.267062 42 1 0 5.278739 8.256691 4.810840 43 1 0 5.595403 6.522592 5.016221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245776 0.000000 3 F 5.951953 5.292153 0.000000 4 O 2.845865 4.923756 4.201599 0.000000 5 H 3.744500 5.126956 4.313134 0.981535 0.000000 6 N 7.596795 7.041690 4.061650 4.797167 4.075632 7 N 5.585351 6.055332 4.040815 2.739847 1.910379 8 N 5.634129 6.204314 2.977275 2.938874 2.485832 9 N 2.562884 5.662730 5.325721 4.204149 5.167985 10 N 9.352175 11.780821 12.254538 11.749490 12.726772 11 C 6.837269 6.570052 4.512785 4.002306 3.132783 12 C 6.900961 6.794404 3.014708 4.231924 3.728377 13 C 4.671497 6.139901 2.757964 2.414678 2.476548 14 C 3.356388 4.910940 2.959375 1.379088 1.913835 15 C 3.719719 3.692193 2.415599 2.485964 2.958849 16 C 3.617539 2.337401 3.602830 2.807141 3.190255 17 C 4.739064 1.344647 3.988952 4.125447 4.396760 18 C 5.669015 2.401965 3.558817 5.043826 5.341559 19 C 5.855286 3.583220 2.339830 4.857228 5.126076 20 C 5.130126 4.058353 1.353601 3.791070 4.065861 21 C 2.869496 4.873876 3.238252 2.400705 3.214717 22 C 1.743802 5.045994 4.663263 2.909003 3.875531 23 C 1.714972 6.074352 7.058865 4.514525 5.441506 24 C 2.543193 6.206835 6.650243 4.946345 5.920677 25 C 3.989222 7.223574 7.696419 6.400979 7.377685 26 C 4.705709 8.068447 9.029888 7.372753 8.335959 27 C 6.079568 9.154424 10.069645 8.703397 9.673071 28 C 6.767536 9.480079 9.958371 9.170688 10.148289 29 C 6.299396 8.779612 8.773006 8.418657 9.386736 30 C 4.984026 7.641671 7.563968 7.034989 8.002537 31 C 8.197074 10.736650 11.212910 10.596759 11.574229 32 H 7.352391 6.862057 5.487141 4.584140 3.633258 33 H 7.406489 7.252939 2.737497 4.923424 4.573390 34 H 3.017624 2.587236 4.482338 2.439894 2.839514 35 H 6.318924 2.661238 4.490209 6.026299 6.368710 36 H 3.733846 5.619403 3.029029 3.327193 4.060502 37 H 2.444684 6.689551 8.096055 5.282428 6.154305 38 H 4.431527 8.051492 9.368724 7.234342 8.165403 39 H 6.775469 9.895672 11.082362 9.497829 10.454985 40 H 7.123143 9.273236 8.913379 9.030825 9.981002 41 H 4.918525 7.250643 6.642659 6.581291 7.521457 42 H 5.267525 6.497724 2.223955 3.351865 3.512624 43 H 4.666353 6.967074 3.798589 2.601308 2.690492 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197844 6.630631 6.149573 0.000000 10 N 15.698889 14.237257 13.664996 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830977 15.431860 12 C 1.321300 2.197955 1.339581 7.200878 14.602698 13 C 3.608950 2.433212 1.453655 4.892212 12.323632 14 C 4.483201 2.890354 2.442524 3.774906 11.368317 15 C 4.964647 3.795935 3.315073 3.604328 10.971915 16 C 5.587301 4.289877 4.231862 4.024683 11.128775 17 C 6.168424 5.236127 5.156166 4.838942 11.391396 18 C 6.432284 5.899473 5.522319 5.126683 11.274927 19 C 5.688645 5.399941 4.754830 5.073065 11.463738 20 C 4.802673 4.316096 3.553938 4.522377 11.463252 21 C 5.793027 4.353297 3.768814 2.409290 9.945569 22 C 7.090696 5.402213 5.044679 1.299104 8.870258 23 C 9.187268 7.247389 7.169111 2.303198 7.766203 24 C 9.310104 7.570338 7.251758 1.377652 6.860300 25 C 10.641167 8.983544 8.579164 2.458619 5.385856 26 C 11.817343 10.044928 9.752035 3.743088 4.826389 27 C 13.052272 11.344964 10.983824 4.878465 3.505830 28 C 13.232918 11.694420 11.182817 5.072183 2.591206 29 C 12.202571 10.805758 10.184531 4.219944 3.506287 30 C 10.875453 9.433797 8.845833 2.835791 4.827463 31 C 14.591939 13.098996 12.550730 6.472171 1.157523 32 H 2.150516 2.099985 3.132928 8.589239 16.196311 33 H 2.149183 3.226975 2.128954 7.345732 14.520888 34 H 5.902444 4.280898 4.497679 4.101880 11.203529 35 H 7.464399 6.980982 6.605626 5.585746 11.055449 36 H 6.046561 4.896466 4.044342 2.566715 9.704545 37 H 10.040475 8.017351 8.055466 3.346267 7.734421 38 H 11.857256 9.960681 9.809653 4.102906 5.626906 39 H 13.960182 12.182588 11.890660 5.843230 3.488300 40 H 12.521766 11.278956 10.552430 4.848543 3.489130 41 H 10.100677 8.806565 8.111341 2.457392 5.644129 42 H 3.934453 3.309116 2.068717 4.954263 12.123384 43 H 4.151325 2.778071 2.083239 5.079052 12.379966 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070893 3.611981 1.516217 0.000000 15 C 4.720513 4.144230 2.695928 1.567983 0.000000 16 C 5.116277 5.057340 3.898181 2.589654 1.478401 17 C 5.834433 5.739502 4.984161 3.819872 2.449525 18 C 6.397235 5.871722 5.300964 4.368274 2.816590 19 C 5.874437 4.961627 4.502958 3.884548 2.437618 20 C 4.942447 3.921785 3.176039 2.672441 1.468762 21 C 5.500302 4.800128 2.594259 1.467374 1.580377 22 C 6.623020 6.177010 3.871083 2.617122 2.687374 23 C 8.502913 8.397736 6.064534 4.789397 4.902351 24 C 8.808773 8.382800 6.024597 4.833292 4.740815 25 C 10.211179 9.655211 7.301355 6.185116 5.972726 26 C 11.292237 10.882431 8.499351 7.339256 7.181448 27 C 12.584899 12.072725 9.697262 8.585148 8.355016 28 C 12.902934 12.175661 9.859255 8.844173 8.507643 29 C 11.977596 11.100284 8.855110 7.920849 7.522647 30 C 10.613668 9.797236 7.528464 6.552869 6.197500 31 C 14.299396 13.510973 11.215707 10.236606 9.863035 32 H 1.080589 3.137188 4.464567 4.892114 5.500399 33 H 3.150956 1.079889 2.879945 4.054626 4.431501 34 H 5.195478 5.483839 4.174844 2.766732 2.218505 35 H 7.453141 6.918817 6.345329 5.377940 3.813677 36 H 5.973244 4.902682 2.750858 2.174936 2.208852 37 H 9.268183 9.315238 7.001967 5.728551 5.882069 38 H 11.217606 11.003679 8.618554 7.404149 7.350130 39 H 13.432603 13.013961 10.621288 9.482140 9.287267 40 H 12.407922 11.373744 9.223769 8.393310 7.924240 41 H 9.942467 8.981396 6.797570 5.919195 5.502482 42 H 4.148706 2.668296 1.085134 2.174779 2.907747 43 H 3.892972 3.180758 1.092710 2.117057 3.557947 16 17 18 19 20 16 C 0.000000 17 C 1.344238 0.000000 18 C 2.411880 1.446141 0.000000 19 C 2.772563 2.378437 1.349005 0.000000 20 C 2.436825 2.723940 2.345388 1.333446 0.000000 21 C 2.638997 3.742987 4.083552 3.662182 2.647696 22 C 3.118524 4.179437 4.711533 4.633929 3.879997 23 C 4.785101 5.670585 6.419853 6.697451 6.157716 24 C 4.862004 5.630193 6.080579 6.236724 5.774412 25 C 6.107243 6.701660 6.966502 7.141306 6.828258 26 C 7.154995 7.721485 8.096286 8.395802 8.118207 27 C 8.359967 8.825185 9.067462 9.361552 9.174526 28 C 8.658046 9.038357 9.058739 9.245200 9.130473 29 C 7.822448 8.191400 8.070361 8.128011 8.011302 30 C 6.521041 6.991054 6.966523 7.000622 6.782305 31 C 10.017515 10.326132 10.263187 10.451472 10.406040 32 H 5.663714 6.312877 7.000947 6.629904 5.798579 33 H 5.513555 6.102990 5.986163 4.899030 3.914106 34 H 1.081343 2.108004 3.394890 3.853738 3.427199 35 H 3.307615 2.181856 1.088656 2.160202 3.324110 36 H 3.477844 4.397159 4.403672 3.725818 2.718624 37 H 5.620928 6.456249 7.292658 7.671431 7.171157 38 H 7.190124 7.817224 8.373528 8.754011 8.426278 39 H 9.207087 9.664509 9.977498 10.338901 10.161290 40 H 8.326497 8.617352 8.319663 8.282256 8.231961 41 H 5.995439 6.454844 6.287406 6.171954 5.937152 42 H 4.304651 5.236402 5.258222 4.251640 2.951454 43 H 4.680552 5.870349 6.284351 5.535388 4.205932 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864287 3.588322 2.539043 1.474583 0.000000 26 C 6.102825 4.727185 3.023626 2.507569 1.399437 27 C 7.283178 5.975519 4.405999 3.776838 2.419854 28 C 7.447337 6.306966 5.211374 4.269112 2.794650 29 C 6.478525 5.512633 4.953627 3.762258 2.420058 30 C 5.120029 4.128585 3.772886 2.484439 1.398628 31 C 8.822947 7.722899 6.621441 5.702783 4.228332 32 H 6.331518 7.342502 9.050888 9.478831 10.911693 33 H 5.010694 6.458490 8.787001 8.609267 9.786041 34 H 2.952392 3.073178 4.322047 4.697066 6.031786 35 H 4.930161 5.374183 6.847920 6.425652 7.132362 36 H 1.084757 2.125567 4.475301 3.907853 4.939752 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724091 2.737089 2.160561 39 H 8.228583 6.869502 5.064284 4.650165 3.402000 40 H 6.932061 6.144216 5.894671 4.629252 3.402384 41 H 4.457879 3.726131 4.039133 2.673898 2.143534 42 H 2.759947 4.148505 6.475225 6.207030 7.351423 43 H 3.058079 4.073730 6.035759 6.087742 7.361562 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783512 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433683 2.452539 3.717617 32 H 11.926156 13.247698 13.643729 12.776346 11.401922 33 H 11.074116 12.194464 12.175067 11.023370 9.775625 34 H 6.937184 8.214154 8.682719 7.986800 6.666650 35 H 8.197551 9.055948 8.980083 8.023843 7.045988 36 H 6.270646 7.329699 7.304778 6.205594 4.916443 37 H 2.911667 4.247243 5.289122 5.314835 4.316032 38 H 1.083652 2.128537 3.381993 3.867089 3.397529 39 H 2.144392 1.083716 2.155258 3.402930 3.867032 40 H 3.867357 3.403055 2.154160 1.083851 2.145715 41 H 3.387015 3.865789 3.390333 2.143752 1.082517 42 H 8.631884 9.740231 9.747602 8.640809 7.374790 43 H 8.487620 9.693485 9.917330 8.980509 7.666634 31 32 33 34 35 31 C 0.000000 32 H 15.054403 0.000000 33 H 13.461860 4.166399 0.000000 34 H 10.073009 5.610083 6.085662 0.000000 35 H 10.098875 8.023019 6.978794 4.187789 0.000000 36 H 8.618848 6.900893 4.882274 3.961434 5.184862 37 H 6.628397 9.737020 9.759630 5.032268 7.665568 38 H 4.579111 11.772885 11.295696 6.812694 8.525510 39 H 2.673605 14.052534 13.176724 8.981669 9.940939 40 H 2.673769 13.255207 11.196415 8.610063 8.217654 41 H 4.593548 10.782938 8.885402 6.287661 6.416733 42 H 11.050138 5.198661 2.576492 4.789631 6.248935 43 H 11.272772 4.796777 3.545923 4.768902 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545746 0.000000 38 H 6.634002 2.243058 0.000000 39 H 8.333269 4.693604 2.450813 0.000000 40 H 6.514206 6.336645 4.950914 4.297952 0.000000 41 H 4.097745 4.789947 4.289929 4.949505 2.475369 42 H 2.495269 7.476720 8.882215 10.717144 8.887331 43 H 3.194469 6.906369 8.551343 10.578027 9.394746 41 42 43 41 H 0.000000 42 H 6.536335 0.000000 43 H 7.010345 1.774698 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): 0.3202115 0.0637648 0.0616382 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 2859.4096200840 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000024 0.000012 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1746. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1676 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1746. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1904 10. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000000807 0.000000149 -0.000000350 2 9 0.000000541 0.000001864 -0.000000528 3 9 0.000001290 -0.000000306 0.000000838 4 8 -0.000000605 -0.000000129 -0.000000049 5 1 -0.000000384 0.000000326 -0.000000086 6 7 0.000000867 -0.000000155 0.000000390 7 7 0.000000058 -0.000000204 -0.000000042 8 7 0.000000388 -0.000000276 0.000000074 9 7 -0.000000274 -0.000000214 -0.000000197 10 7 -0.000000899 -0.000000032 0.000000877 11 6 0.000000360 -0.000000020 0.000000176 12 6 0.000000893 -0.000000359 0.000000756 13 6 0.000000321 -0.000000729 0.000000488 14 6 0.000000076 -0.000000063 0.000000079 15 6 0.000000417 0.000000495 -0.000000151 16 6 0.000000613 0.000000861 -0.000000086 17 6 0.000000653 0.000001651 -0.000000241 18 6 0.000001215 0.000000933 0.000000312 19 6 0.000001721 0.000000863 0.000000263 20 6 0.000001093 0.000000195 0.000000330 21 6 0.000000188 -0.000000562 0.000000344 22 6 -0.000000414 0.000000137 -0.000000295 23 6 -0.000001385 -0.000000074 -0.000000500 24 6 -0.000000662 -0.000000250 -0.000000268 25 6 -0.000000749 -0.000000288 -0.000000209 26 6 -0.000001282 -0.000000237 -0.000000385 27 6 -0.000001193 -0.000000348 -0.000000501 28 6 -0.000000595 -0.000000316 -0.000000318 29 6 -0.000000158 -0.000000448 -0.000000007 30 6 -0.000000195 -0.000000170 0.000000160 31 6 -0.000000446 -0.000001142 -0.000001061 32 1 0.000000235 0.000000361 0.000000015 33 1 0.000001239 -0.000000663 0.000000837 34 1 -0.000000083 0.000000960 -0.000000389 35 1 0.000001500 0.000001640 0.000000084 36 1 0.000000449 -0.000000653 0.000000258 37 1 -0.000001585 0.000000149 -0.000000820 38 1 -0.000001569 0.000000071 -0.000000702 39 1 -0.000001528 -0.000000182 -0.000000721 40 1 0.000000186 -0.000000635 0.000000289 41 1 0.000000090 -0.000000473 0.000000348 42 1 0.000000619 -0.000000826 0.000000616 43 1 -0.000000198 -0.000000902 0.000000372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001864 RMS 0.000000677 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 0.000000118 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 25 26 27 28 39 78 DE= -1.46D-11 DEPred=-1.16D-11 R= 1.26D+00 Trust test= 1.26D+00 RLast= 8.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 -1 0 0 -1 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 1 0 1 0 Eigenvalues --- 0.00065 0.00185 0.00195 0.00265 0.00730 Eigenvalues --- 0.01062 0.01380 0.01528 0.01644 0.01830 Eigenvalues --- 0.01866 0.01908 0.01998 0.02013 0.02098 Eigenvalues --- 0.02123 0.02161 0.02171 0.02189 0.02218 Eigenvalues --- 0.02232 0.02238 0.02253 0.02328 0.02402 Eigenvalues --- 0.02476 0.02557 0.02594 0.02662 0.02782 Eigenvalues --- 0.02948 0.03677 0.03947 0.05102 0.05621 Eigenvalues --- 0.05707 0.05843 0.06488 0.06715 0.07204 Eigenvalues --- 0.07472 0.07723 0.09093 0.09858 0.12455 Eigenvalues --- 0.12969 0.13684 0.15649 0.15870 0.15949 Eigenvalues --- 0.15981 0.15994 0.16002 0.16013 0.16116 Eigenvalues --- 0.16526 0.17690 0.20017 0.20384 0.21141 Eigenvalues --- 0.22000 0.22401 0.22821 0.22919 0.23920 Eigenvalues --- 0.24091 0.24177 0.24417 0.24708 0.24991 Eigenvalues --- 0.25182 0.25735 0.26122 0.26817 0.28247 Eigenvalues --- 0.29252 0.29497 0.30373 0.31951 0.32118 Eigenvalues --- 0.33027 0.33536 0.34404 0.34967 0.35064 Eigenvalues --- 0.35190 0.35324 0.35383 0.35412 0.35477 Eigenvalues --- 0.35502 0.35591 0.35710 0.35846 0.35914 Eigenvalues --- 0.36019 0.36176 0.36484 0.40256 0.41961 Eigenvalues --- 0.42407 0.42774 0.43597 0.46030 0.46432 Eigenvalues --- 0.46789 0.47713 0.48086 0.48901 0.49810 Eigenvalues --- 0.50864 0.51787 0.52013 0.53190 0.53668 Eigenvalues --- 0.54598 0.55978 0.57130 0.58820 0.60792 Eigenvalues --- 0.64890 0.67272 1.34747 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-8.04011526D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.51337909D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002380 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.24083 -0.00000 0.00000 -0.00000 -0.00000 3.24083 R3 2.54101 0.00000 0.00000 0.00000 0.00000 2.54101 R4 2.55794 -0.00000 0.00000 -0.00000 -0.00000 2.55794 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60610 -0.00000 0.00000 -0.00000 -0.00000 2.60610 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53144 -0.00000 0.00000 -0.00000 -0.00000 2.53144 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 -0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60338 0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05061 0.00000 0.00000 -0.00000 -0.00000 2.05061 R20 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96306 -0.00000 0.00000 0.00000 0.00000 2.96306 R22 2.77294 -0.00000 0.00000 -0.00000 -0.00000 2.77293 R23 2.79377 -0.00000 0.00000 -0.00000 -0.00000 2.79377 R24 2.77556 -0.00000 0.00000 -0.00000 -0.00000 2.77556 R25 2.98648 0.00000 0.00000 0.00000 0.00000 2.98648 R26 2.54024 0.00000 0.00000 0.00000 0.00000 2.54024 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73281 -0.00000 0.00000 -0.00000 -0.00000 2.73281 R29 2.54925 0.00000 0.00000 0.00000 0.00000 2.54925 R30 2.05726 0.00000 0.00000 0.00000 0.00000 2.05726 R31 2.51985 -0.00000 0.00000 0.00000 0.00000 2.51985 R32 2.79168 -0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R41 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70927 -0.00000 0.00000 0.00000 0.00000 2.70927 R45 2.61590 -0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 0.00000 0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 0.00000 -0.00000 -0.00000 1.79616 A5 1.90786 0.00000 0.00000 0.00000 0.00000 1.90786 A6 2.09492 0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 -0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A9 1.99789 0.00000 0.00000 0.00000 0.00000 1.99789 A10 2.15941 -0.00000 0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 -0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92604 -0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21201 0.00000 0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93105 0.00000 0.00000 0.00000 0.00000 1.93105 A16 1.88965 -0.00000 0.00000 0.00000 0.00000 1.88965 A17 1.90190 0.00000 0.00000 -0.00000 -0.00000 1.90190 A18 1.96151 -0.00000 0.00000 0.00000 0.00000 1.96151 A19 1.87389 -0.00000 0.00000 -0.00000 -0.00000 1.87389 A20 1.90506 0.00000 0.00000 -0.00000 -0.00000 1.90506 A21 1.97114 0.00000 0.00000 0.00000 0.00000 1.97114 A22 2.00505 -0.00000 0.00000 0.00000 0.00000 2.00505 A23 2.00654 -0.00000 0.00000 0.00000 0.00000 2.00655 A24 2.12704 -0.00000 0.00000 -0.00000 -0.00000 2.12704 A25 2.10826 -0.00000 0.00000 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2.18929 0.00000 0.00000 0.00000 0.00000 2.18929 A45 2.02630 -0.00000 0.00000 -0.00000 -0.00000 2.02630 A46 2.14647 0.00000 0.00000 -0.00000 -0.00000 2.14647 A47 1.92983 -0.00000 0.00000 -0.00000 -0.00000 1.92983 A48 1.94078 0.00000 0.00000 0.00000 0.00000 1.94079 A49 1.98896 -0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19489 -0.00000 0.00000 -0.00000 -0.00000 2.19489 A51 2.09905 0.00000 0.00000 0.00000 0.00000 2.09905 A52 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A53 2.10020 0.00000 0.00000 -0.00000 -0.00000 2.10020 A54 2.24914 0.00000 0.00000 0.00000 0.00000 2.24914 A55 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07771 0.00000 0.00000 0.00000 0.00000 2.07771 A57 2.21203 -0.00000 0.00000 -0.00000 -0.00000 2.21203 A58 2.12019 -0.00000 0.00000 -0.00000 -0.00000 2.12019 A59 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07433 0.00000 0.00000 0.00000 0.00000 2.07433 A61 2.10874 -0.00000 0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 0.00000 0.00000 0.00000 0.00000 2.10157 A63 2.07288 -0.00000 0.00000 -0.00000 -0.00000 2.07288 A64 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A65 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A66 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A67 2.09399 0.00000 0.00000 0.00000 0.00000 2.09399 A68 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09529 -0.00000 0.00000 -0.00000 -0.00000 2.09528 A70 2.09018 -0.00000 0.00000 -0.00000 -0.00000 2.09018 A71 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A72 2.09932 -0.00000 0.00000 -0.00000 -0.00000 2.09932 A73 2.10883 -0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A75 2.09791 -0.00000 0.00000 -0.00000 -0.00000 2.09791 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14156 A77 3.14184 -0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00920 0.00000 0.00000 0.00000 0.00000 0.00920 D2 3.12518 0.00000 0.00000 -0.00000 -0.00000 3.12518 D3 -0.00784 -0.00000 0.00000 -0.00000 -0.00000 -0.00784 D4 3.14003 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0.00000 0.00000 -2.56369 D41 2.45035 0.00000 0.00000 0.00000 0.00000 2.45035 D42 -0.07518 0.00000 0.00000 0.00000 0.00000 -0.07518 D43 0.10051 -0.00000 0.00000 -0.00000 -0.00000 0.10050 D44 2.67379 0.00000 0.00000 0.00000 0.00000 2.67379 D45 -2.36170 -0.00000 0.00000 -0.00000 -0.00000 -2.36171 D46 0.21158 -0.00000 0.00000 -0.00000 -0.00000 0.21158 D47 -2.85276 0.00000 0.00000 0.00000 0.00000 -2.85276 D48 0.30327 0.00000 0.00000 0.00001 0.00001 0.30328 D49 -0.25742 -0.00000 0.00000 0.00000 0.00000 -0.25742 D50 2.89861 -0.00000 0.00000 0.00000 0.00000 2.89862 D51 2.32167 0.00000 0.00000 0.00001 0.00001 2.32167 D52 -0.80548 0.00000 0.00000 0.00001 0.00001 -0.80548 D53 0.03072 0.00000 0.00000 -0.00001 -0.00001 0.03071 D54 3.04231 0.00000 0.00000 -0.00001 -0.00001 3.04230 D55 -2.52080 -0.00000 0.00000 -0.00001 -0.00001 -2.52081 D56 0.49079 0.00000 0.00000 -0.00001 -0.00001 0.49078 D57 1.19139 -0.00000 0.00000 -0.00001 -0.00001 1.19138 D58 -2.08020 -0.00000 0.00000 -0.00001 -0.00001 -2.08021 D59 -0.21487 0.00000 0.00000 -0.00000 -0.00000 -0.21487 D60 -2.56671 -0.00000 0.00000 -0.00000 -0.00000 -2.56671 D61 2.31336 0.00000 0.00000 0.00000 0.00000 2.31336 D62 -0.03848 0.00000 0.00000 0.00000 0.00000 -0.03848 D63 3.13313 -0.00000 0.00000 -0.00000 -0.00000 3.13313 D64 -0.20400 0.00000 0.00000 -0.00000 -0.00000 -0.20400 D65 -0.02304 -0.00000 0.00000 -0.00000 -0.00000 -0.02304 D66 2.92301 0.00000 0.00000 -0.00000 -0.00000 2.92301 D67 -2.84901 0.00000 0.00000 -0.00000 -0.00000 -2.84901 D68 0.46869 -0.00000 0.00000 -0.00000 -0.00000 0.46869 D69 0.48420 0.00000 0.00000 0.00000 0.00000 0.48420 D70 -2.48129 -0.00000 0.00000 -0.00000 -0.00000 -2.48129 D71 -0.25702 -0.00000 0.00000 -0.00000 -0.00000 -0.25702 D72 2.69608 -0.00000 0.00000 0.00000 0.00000 2.69608 D73 2.76700 0.00000 0.00000 0.00001 0.00001 2.76701 D74 -0.24009 0.00000 0.00000 0.00001 0.00001 -0.24008 D75 -0.09114 0.00000 0.00000 0.00004 0.00004 -0.09110 D76 3.02335 0.00000 0.00000 0.00003 0.00003 3.02338 D77 1.24784 0.00000 0.00000 0.00003 0.00003 1.24788 D78 -1.92085 0.00000 0.00000 0.00003 0.00003 -1.92082 D79 -2.68774 0.00000 0.00000 0.00003 0.00003 -2.68771 D80 0.42675 0.00000 0.00000 0.00003 0.00003 0.42678 D81 0.00534 0.00000 0.00000 0.00000 0.00000 0.00534 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D83 3.13998 0.00000 0.00000 -0.00000 -0.00000 3.13998 D84 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D85 3.14128 -0.00000 0.00000 -0.00002 -0.00002 3.14126 D86 -0.00032 -0.00000 0.00000 -0.00002 -0.00002 -0.00035 D87 -0.00101 -0.00000 0.00000 -0.00002 -0.00002 -0.00104 D88 3.14057 -0.00000 0.00000 -0.00002 -0.00002 3.14054 D89 -3.14150 0.00000 0.00000 -0.00000 -0.00000 -3.14150 D90 0.00026 0.00000 0.00000 -0.00000 -0.00000 0.00025 D91 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D92 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D93 -3.14144 -0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D95 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D98 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D100 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14127 -0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D104 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D105 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.395188D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733034 5.276197 7.319079 2 9 0 -1.124211 7.878463 3.771846 3 9 0 3.834173 9.718466 3.960921 4 8 0 3.139131 5.677423 4.877598 5 1 0 3.376308 5.429706 3.957928 6 7 0 5.318588 7.406516 0.969529 7 7 0 4.495073 6.001964 2.519026 8 7 0 4.997047 7.113085 3.110114 9 7 0 2.016975 7.547536 8.471804 10 7 0 -0.448191 9.374197 15.437689 11 6 0 4.708229 6.228159 1.237121 12 6 0 5.478246 7.936415 2.169342 13 6 0 4.934065 7.260071 4.554947 14 6 0 3.530434 6.987296 5.059255 15 6 0 2.380827 8.044521 4.920507 16 6 0 1.044597 7.520292 4.566472 17 6 0 0.090871 8.347864 4.105489 18 6 0 0.283491 9.778393 4.193840 19 6 0 1.558965 10.217548 4.182615 20 6 0 2.589622 9.395880 4.384323 21 6 0 3.039607 7.615142 6.291360 22 6 0 2.290505 6.927900 7.363245 23 6 0 1.090041 5.482118 8.895558 24 6 0 1.333214 6.743661 9.357344 25 6 0 0.942606 7.293536 10.668625 26 6 0 0.246686 6.522412 11.606435 27 6 0 -0.113145 7.052103 12.832601 28 6 0 0.221073 8.374181 13.142825 29 6 0 0.916011 9.154792 12.215136 30 6 0 1.270715 8.614343 10.991077 31 6 0 -0.149323 8.927537 14.412490 32 1 0 4.413367 5.519012 0.476964 33 1 0 5.925080 8.892303 2.399072 34 1 0 0.837681 6.466709 4.694734 35 1 0 -0.579297 10.398630 4.430644 36 1 0 3.646672 8.420297 6.691228 37 1 0 0.580463 4.667270 9.387235 38 1 0 -0.020162 5.496146 11.383112 39 1 0 -0.652051 6.446637 13.551928 40 1 0 1.174872 10.179380 12.455851 41 1 0 1.808954 9.212632 10.267065 42 1 0 5.278748 8.256683 4.810825 43 1 0 5.595409 6.522583 5.016199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245808 0.000000 3 F 5.951954 5.292157 0.000000 4 O 2.845860 4.923754 4.201596 0.000000 5 H 3.744497 5.126959 4.313132 0.981535 0.000000 6 N 7.596792 7.041687 4.061653 4.797166 4.075629 7 N 5.585348 6.055341 4.040821 2.739849 1.910380 8 N 5.634122 6.204312 2.977274 2.938874 2.485829 9 N 2.562884 5.662699 5.325712 4.204149 5.167985 10 N 9.352175 11.780752 12.254524 11.749491 12.726772 11 C 6.837268 6.570060 4.512793 4.002306 3.132783 12 C 6.900954 6.794396 3.014704 4.231921 3.728373 13 C 4.671487 6.139899 2.757959 2.414678 2.476544 14 C 3.356384 4.910938 2.959372 1.379088 1.913834 15 C 3.719732 3.692192 2.415597 2.485965 2.958851 16 C 3.617561 2.337401 3.602831 2.807140 3.190259 17 C 4.739093 1.344647 3.988955 4.125446 4.396763 18 C 5.669045 2.401965 3.558818 5.043824 5.341559 19 C 5.855310 3.583222 2.339830 4.857228 5.126076 20 C 5.130139 4.058354 1.353601 3.791069 4.065860 21 C 2.869495 4.873876 3.238248 2.400705 3.214717 22 C 1.743802 5.045989 4.663258 2.909003 3.875531 23 C 1.714972 6.074356 7.058863 4.514523 5.441504 24 C 2.543193 6.206811 6.650236 4.946344 5.920677 25 C 3.989221 7.223533 7.696410 6.400979 7.377685 26 C 4.705709 8.068396 9.029878 7.372753 8.335958 27 C 6.079568 9.154365 10.069633 8.703397 9.673071 28 C 6.767536 9.480019 9.958360 9.170689 10.148289 29 C 6.299397 8.779560 8.772996 8.418659 9.386736 30 C 4.984026 7.641628 7.563960 7.034990 8.002538 31 C 8.197074 10.736585 11.212899 10.596760 11.574229 32 H 7.352393 6.862072 5.487152 4.584142 3.633259 33 H 7.406480 7.252922 2.737482 4.923420 4.573385 34 H 3.017642 2.587237 4.482339 2.439894 2.839522 35 H 6.318960 2.661238 4.490209 6.026299 6.368711 36 H 3.733841 5.619403 3.029022 3.327192 4.060500 37 H 2.444684 6.689564 8.096054 5.282425 6.154302 38 H 4.431527 8.051442 9.368713 7.234341 8.165402 39 H 6.775468 9.895608 11.082350 9.497829 10.454983 40 H 7.123143 9.273184 8.913370 9.030828 9.981003 41 H 4.918526 7.250609 6.642652 6.581294 7.521459 42 H 5.267516 6.497723 2.223947 3.351866 3.512621 43 H 4.666335 6.967073 3.798582 2.601309 2.690488 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197845 6.630636 6.149577 0.000000 10 N 15.698890 14.237264 13.665005 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830979 15.431862 12 C 1.321300 2.197955 1.339581 7.200878 14.602702 13 C 3.608950 2.433212 1.453655 4.892221 12.323648 14 C 4.483201 2.890358 2.442524 3.774907 11.368319 15 C 4.964646 3.795944 3.315072 3.604316 10.971896 16 C 5.587301 4.289888 4.231862 4.024658 11.128735 17 C 6.168420 5.236135 5.156163 4.838917 11.391344 18 C 6.432276 5.899478 5.522313 5.126663 11.274879 19 C 5.688636 5.399945 4.754825 5.073054 11.463708 20 C 4.802669 4.316103 3.553935 4.522367 11.463232 21 C 5.793027 4.353301 3.768814 2.409291 9.945570 22 C 7.090695 5.402216 5.044679 1.299104 8.870258 23 C 9.187265 7.247389 7.169108 2.303199 7.766204 24 C 9.310103 7.570341 7.251761 1.377652 6.860300 25 C 10.641167 8.983549 8.579169 2.458619 5.385856 26 C 11.817342 10.044932 9.752040 3.743088 4.826391 27 C 13.052272 11.344969 10.983831 4.878465 3.505832 28 C 13.232919 11.694426 11.182825 5.072183 2.591206 29 C 12.202574 10.805765 10.184540 4.219944 3.506285 30 C 10.875455 9.433804 8.845840 2.835792 4.827462 31 C 14.591941 13.099003 12.550740 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589242 16.196312 33 H 2.149183 3.226975 2.128954 7.345731 14.520894 34 H 5.902450 4.280912 4.497683 4.101850 11.203483 35 H 7.464389 6.980988 6.605620 5.585726 11.055392 36 H 6.046560 4.896467 4.044341 2.566724 9.704556 37 H 10.040471 8.017349 8.055462 3.346268 7.734422 38 H 11.857253 9.960684 9.809657 4.102906 5.626908 39 H 13.960181 12.182592 11.890666 5.843230 3.488304 40 H 12.521771 11.278964 10.552440 4.848543 3.489128 41 H 10.100681 8.806574 8.111349 2.457393 5.644126 42 H 3.934453 3.309116 2.068717 4.954273 12.123403 43 H 4.151325 2.778067 2.083239 5.079067 12.379995 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481926 2.538638 0.000000 14 C 4.070896 3.611979 1.516217 0.000000 15 C 4.720519 4.144225 2.695928 1.567984 0.000000 16 C 5.116286 5.057335 3.898180 2.589653 1.478400 17 C 5.834439 5.739492 4.984159 3.819871 2.449525 18 C 6.397238 5.871708 5.300961 4.368272 2.816589 19 C 5.874438 4.961613 4.502955 3.884548 2.437619 20 C 4.942451 3.921776 3.176036 2.672440 1.468761 21 C 5.500305 4.800126 2.594259 1.467374 1.580378 22 C 6.623022 6.177007 3.871084 2.617121 2.687373 23 C 8.502912 8.397732 6.064532 4.789395 4.902354 24 C 8.808774 8.382799 6.024602 4.833292 4.740808 25 C 10.211181 9.655213 7.301365 6.185117 5.972715 26 C 11.292237 10.882433 8.499362 7.339256 7.181435 27 C 12.584900 12.072728 9.697276 8.585149 8.355000 28 C 12.902936 12.175665 9.859269 8.844175 8.507627 29 C 11.977600 11.100289 8.855125 7.920851 7.522633 30 C 10.613671 9.797239 7.528476 6.552871 6.197488 31 C 14.299399 13.510978 11.215723 10.236609 9.863018 32 H 1.080589 3.137188 4.464567 4.892118 5.500408 33 H 3.150956 1.079889 2.879946 4.054621 4.431490 34 H 5.195492 5.483838 4.174844 2.766731 2.218504 35 H 7.453143 6.918802 6.345327 5.377940 3.813676 36 H 5.973245 4.902679 2.750856 2.174935 2.208852 37 H 9.268181 9.315233 7.001963 5.728548 5.882074 38 H 11.217604 11.003679 8.618564 7.404149 7.350117 39 H 13.432602 13.013963 10.621302 9.482141 9.287250 40 H 12.407927 11.373750 9.223784 8.393314 7.924226 41 H 9.942473 8.981400 6.797582 5.919198 5.502473 42 H 4.148706 2.668296 1.085134 2.174779 2.907746 43 H 3.892968 3.180760 1.092710 2.117057 3.557947 16 17 18 19 20 16 C 0.000000 17 C 1.344238 0.000000 18 C 2.411879 1.446141 0.000000 19 C 2.772564 2.378438 1.349006 0.000000 20 C 2.436824 2.723940 2.345387 1.333446 0.000000 21 C 2.638995 3.742988 4.083555 3.662188 2.647698 22 C 3.118518 4.179434 4.711534 4.633934 3.879997 23 C 4.785102 5.670591 6.419864 6.697464 6.157720 24 C 4.861986 5.630175 6.080567 6.236720 5.774407 25 C 6.107216 6.701628 6.966476 7.141293 6.828248 26 C 7.154963 7.721447 8.096254 8.395785 8.118194 27 C 8.359932 8.825141 9.067424 9.361530 9.174511 28 C 8.658010 9.038312 9.058699 9.245178 9.130457 29 C 7.822416 8.191360 8.070326 8.127991 8.011288 30 C 6.521013 6.991020 6.966495 7.000607 6.782294 31 C 10.017477 10.326083 10.263143 10.451446 10.406023 32 H 5.663728 6.312889 7.000955 6.629910 5.798587 33 H 5.513543 6.102973 5.986140 4.899006 3.914088 34 H 1.081343 2.108004 3.394890 3.853740 3.427199 35 H 3.307615 2.181855 1.088657 2.160202 3.324109 36 H 3.477842 4.397160 4.403675 3.725825 2.718626 37 H 5.620934 6.456262 7.292676 7.671448 7.171165 38 H 7.190094 7.817187 8.373498 8.753995 8.426265 39 H 9.207050 9.664462 9.977457 10.338877 10.161273 40 H 8.326465 8.617312 8.319626 8.282235 8.231948 41 H 5.995416 6.454817 6.287383 6.171943 5.937144 42 H 4.304650 5.236400 5.258218 4.251638 2.951452 43 H 4.680551 5.870348 6.284349 5.535386 4.205930 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365237 0.000000 25 C 4.864288 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447338 6.306966 5.211373 4.269112 2.794650 29 C 6.478527 5.512634 4.953627 3.762258 2.420058 30 C 5.120031 4.128586 3.772887 2.484439 1.398628 31 C 8.822948 7.722899 6.621440 5.702783 4.228332 32 H 6.331523 7.342505 9.050889 9.478832 10.911694 33 H 5.010689 6.458485 8.786996 8.609265 9.786042 34 H 2.952387 3.073165 4.322039 4.697040 6.031751 35 H 4.930166 5.374187 6.847937 6.425642 7.132335 36 H 1.084756 2.125569 4.475302 3.907860 4.939762 37 H 4.931712 3.482991 1.079533 2.208829 2.944551 38 H 6.307001 4.852672 2.724091 2.737089 2.160561 39 H 8.228584 6.869501 5.064283 4.650165 3.402000 40 H 6.932064 6.144216 5.894671 4.629253 3.402384 41 H 4.457882 3.726132 4.039134 2.673899 2.143534 42 H 2.759947 4.148506 6.475223 6.207037 7.351435 43 H 3.058078 4.073732 6.035755 6.087752 7.361580 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783512 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433683 2.452539 3.717616 32 H 11.926154 13.247696 13.643729 12.776349 11.401925 33 H 11.074117 12.194467 12.175071 11.023374 9.775628 34 H 6.937145 8.214112 8.682677 7.986762 6.666617 35 H 8.197517 9.055906 8.980038 8.023802 7.045956 36 H 6.270656 7.329709 7.304789 6.205606 4.916454 37 H 2.911667 4.247243 5.289121 5.314835 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397529 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867357 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631897 9.740247 9.747620 8.640827 7.374805 43 H 8.487641 9.693510 9.917356 8.980534 7.666655 31 32 33 34 35 31 C 0.000000 32 H 15.054404 0.000000 33 H 13.461866 4.166398 0.000000 34 H 10.072965 5.610102 6.085655 0.000000 35 H 10.098824 8.023027 6.978770 4.187789 0.000000 36 H 8.618860 6.900895 4.882268 3.961429 5.184868 37 H 6.628397 9.737019 9.759624 5.032266 7.665594 38 H 4.579111 11.772882 11.295696 6.812656 8.525479 39 H 2.673605 14.052531 13.176727 8.981625 9.940894 40 H 2.673769 13.255211 11.196421 8.610027 8.217611 41 H 4.593547 10.782944 8.885405 6.287634 6.416708 42 H 11.050157 5.198662 2.576492 4.789630 6.248933 43 H 11.272801 4.796773 3.545928 4.768902 7.313932 36 37 38 39 40 36 H 0.000000 37 H 5.545746 0.000000 38 H 6.634011 2.243058 0.000000 39 H 8.333280 4.693603 2.450813 0.000000 40 H 6.514219 6.336646 4.950914 4.297953 0.000000 41 H 4.097757 4.789948 4.289929 4.949505 2.475368 42 H 2.495267 7.476716 8.882227 10.717160 8.887350 43 H 3.194467 6.906361 8.551362 10.578053 9.394772 41 42 43 41 H 0.000000 42 H 6.536349 0.000000 43 H 7.010364 1.774698 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): 0.3202125 0.0637649 0.0616382 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 2859.4101180437 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000031 -0.000016 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1635. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2227 184. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1635. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3308 1211. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000001127 0.000000282 -0.000000563 2 9 0.000000553 0.000001928 -0.000000534 3 9 0.000001603 0.000000014 0.000000536 4 8 -0.000000471 0.000000041 -0.000000058 5 1 -0.000000387 0.000000025 -0.000000343 6 7 0.000000899 -0.000000277 0.000000819 7 7 -0.000000017 -0.000000218 -0.000000074 8 7 0.000000406 -0.000000285 0.000000510 9 7 -0.000000008 -0.000000315 -0.000000027 10 7 -0.000000714 -0.000000537 0.000000230 11 6 0.000000340 0.000000083 -0.000000081 12 6 0.000001014 -0.000000276 0.000000317 13 6 0.000000339 -0.000000684 0.000000509 14 6 0.000000072 -0.000000136 0.000000145 15 6 0.000000290 -0.000000028 0.000000247 16 6 0.000000377 0.000000858 -0.000000199 17 6 0.000000952 0.000001323 -0.000000101 18 6 0.000001252 0.000001398 0.000000034 19 6 0.000001204 0.000000806 0.000000390 20 6 0.000001108 0.000000222 0.000000646 21 6 0.000000056 -0.000000123 0.000000013 22 6 -0.000000281 -0.000000086 -0.000000175 23 6 -0.000001253 -0.000000027 -0.000000516 24 6 -0.000000775 -0.000000160 -0.000000306 25 6 -0.000000752 -0.000000288 -0.000000286 26 6 -0.000001209 -0.000000175 -0.000000414 27 6 -0.000001124 -0.000000191 -0.000000497 28 6 -0.000000687 -0.000000367 -0.000000068 29 6 -0.000000252 -0.000000597 0.000000124 30 6 -0.000000267 -0.000000227 0.000000108 31 6 -0.000000517 -0.000000556 -0.000000603 32 1 0.000000196 0.000000294 -0.000000006 33 1 0.000001255 -0.000000687 0.000000876 34 1 -0.000000071 0.000001048 -0.000000435 35 1 0.000001559 0.000001519 0.000000084 36 1 0.000000364 -0.000000598 0.000000389 37 1 -0.000001613 0.000000181 -0.000000784 38 1 -0.000001544 0.000000009 -0.000000757 39 1 -0.000001501 -0.000000155 -0.000000675 40 1 0.000000164 -0.000000654 0.000000316 41 1 0.000000095 -0.000000495 0.000000249 42 1 0.000000615 -0.000000880 0.000000618 43 1 -0.000000141 -0.000001008 0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001928 RMS 0.000000663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000322 RMS 0.000000085 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 25 26 28 39 79 DE= -2.73D-12 DEPred=-1.40D-11 R= 1.96D-01 Trust test= 1.96D-01 RLast= 9.98D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 -1 0 0 -1 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 1 0 1 0 Eigenvalues --- 0.00035 0.00197 0.00315 0.00466 0.00775 Eigenvalues --- 0.01126 0.01342 0.01529 0.01643 0.01830 Eigenvalues --- 0.01857 0.01914 0.02009 0.02021 0.02108 Eigenvalues --- 0.02125 0.02154 0.02171 0.02189 0.02217 Eigenvalues --- 0.02233 0.02241 0.02256 0.02329 0.02410 Eigenvalues --- 0.02486 0.02556 0.02583 0.02636 0.02729 Eigenvalues --- 0.03000 0.03702 0.03958 0.05249 0.05599 Eigenvalues --- 0.05744 0.05873 0.06508 0.06722 0.07452 Eigenvalues --- 0.07535 0.08225 0.09139 0.09987 0.12266 Eigenvalues --- 0.13000 0.13629 0.15626 0.15872 0.15943 Eigenvalues --- 0.15980 0.15997 0.16002 0.16015 0.16118 Eigenvalues --- 0.16527 0.17675 0.19952 0.20307 0.21176 Eigenvalues --- 0.21980 0.22333 0.22787 0.22893 0.23931 Eigenvalues --- 0.24064 0.24158 0.24387 0.24822 0.24992 Eigenvalues --- 0.25183 0.25814 0.26050 0.26565 0.28265 Eigenvalues --- 0.28891 0.29551 0.30525 0.31815 0.32222 Eigenvalues --- 0.33107 0.33424 0.34384 0.34946 0.35006 Eigenvalues --- 0.35153 0.35297 0.35386 0.35424 0.35476 Eigenvalues --- 0.35492 0.35579 0.35668 0.35842 0.35926 Eigenvalues --- 0.36023 0.36170 0.36574 0.40293 0.42267 Eigenvalues --- 0.42764 0.43404 0.44034 0.46034 0.46298 Eigenvalues --- 0.46715 0.47533 0.48060 0.48858 0.49455 Eigenvalues --- 0.50969 0.51524 0.52009 0.52992 0.53699 Eigenvalues --- 0.54238 0.56354 0.57192 0.59076 0.60625 Eigenvalues --- 0.64897 0.67146 1.29715 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-9.75768015D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.17439 0.82561 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001632 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 -0.00000 0.00000 -0.00000 3.29531 R2 3.24083 0.00000 0.00000 -0.00000 0.00000 3.24083 R3 2.54101 0.00000 -0.00000 0.00000 -0.00000 2.54101 R4 2.55794 0.00000 0.00000 0.00000 0.00000 2.55794 R5 1.85483 0.00000 0.00000 -0.00000 0.00000 1.85483 R6 2.60610 0.00000 0.00000 -0.00000 -0.00000 2.60610 R7 2.55824 -0.00000 -0.00000 0.00000 -0.00000 2.55824 R8 2.49689 -0.00000 -0.00000 0.00000 -0.00000 2.49689 R9 2.56053 0.00000 -0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 -0.00000 0.00000 2.49263 R11 2.53144 0.00000 0.00000 -0.00000 0.00000 2.53144 R12 2.74701 0.00000 -0.00000 0.00000 0.00000 2.74701 R13 2.45495 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-0.00026 0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 -0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.137310D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732997 5.276209 7.319068 2 9 0 -1.124207 7.878453 3.771814 3 9 0 3.834172 9.718467 3.960927 4 8 0 3.139129 5.677423 4.877602 5 1 0 3.376307 5.429707 3.957931 6 7 0 5.318603 7.406518 0.969540 7 7 0 4.495076 6.001968 2.519031 8 7 0 4.997051 7.113087 3.110123 9 7 0 2.016972 7.547536 8.471806 10 7 0 -0.448161 9.374188 15.437706 11 6 0 4.708239 6.228163 1.237128 12 6 0 5.478258 7.936415 2.169354 13 6 0 4.934064 7.260072 4.554955 14 6 0 3.530430 6.987297 5.059257 15 6 0 2.380821 8.044520 4.920501 16 6 0 1.044596 7.520287 4.566458 17 6 0 0.090871 8.347857 4.105465 18 6 0 0.283488 9.778387 4.193814 19 6 0 1.558961 10.217545 4.182600 20 6 0 2.589618 9.395879 4.384317 21 6 0 3.039596 7.615145 6.291358 22 6 0 2.290491 6.927904 7.363242 23 6 0 1.090010 5.482129 8.895549 24 6 0 1.333203 6.743665 9.357343 25 6 0 0.942605 7.293537 10.668628 26 6 0 0.246698 6.522408 11.606444 27 6 0 -0.113126 7.052098 12.832614 28 6 0 0.221089 8.374177 13.142835 29 6 0 0.916016 9.154792 12.215141 30 6 0 1.270711 8.614345 10.991078 31 6 0 -0.149299 8.927530 14.412503 32 1 0 4.413378 5.519017 0.476969 33 1 0 5.925095 8.892302 2.399087 34 1 0 0.837680 6.466705 4.694721 35 1 0 -0.579304 10.398622 4.430608 36 1 0 3.646657 8.420301 6.691228 37 1 0 0.580421 4.667285 9.387222 38 1 0 -0.020145 5.496141 11.383123 39 1 0 -0.652021 6.446628 13.551945 40 1 0 1.174873 10.179381 12.455854 41 1 0 1.808941 9.212637 10.267062 42 1 0 5.278745 8.256684 4.810836 43 1 0 5.595404 6.522585 5.016210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245789 0.000000 3 F 5.951949 5.292157 0.000000 4 O 2.845863 4.923752 4.201597 0.000000 5 H 3.744498 5.126951 4.313133 0.981535 0.000000 6 N 7.596795 7.041680 4.061654 4.797169 4.075633 7 N 5.585352 6.055328 4.040819 2.739850 1.910382 8 N 5.634127 6.204307 2.977274 2.938875 2.485832 9 N 2.562884 5.662723 5.325710 4.204148 5.167984 10 N 9.352174 11.780802 12.254524 11.749490 12.726772 11 C 6.837271 6.570046 4.512792 4.002309 3.132786 12 C 6.900959 6.794393 3.014707 4.231924 3.728377 13 C 4.671494 6.139898 2.757959 2.414678 2.476546 14 C 3.356386 4.910938 2.959371 1.379088 1.913834 15 C 3.719723 3.692192 2.415597 2.485965 2.958848 16 C 3.617546 2.337401 3.602832 2.807139 3.190252 17 C 4.739076 1.344647 3.988955 4.125444 4.396755 18 C 5.669029 2.401965 3.558818 5.043823 5.341553 19 C 5.855298 3.583222 2.339830 4.857228 5.126072 20 C 5.130130 4.058353 1.353601 3.791069 4.065858 21 C 2.869496 4.873878 3.238244 2.400704 3.214716 22 C 1.743802 5.045995 4.663254 2.909003 3.875530 23 C 1.714972 6.074355 7.058858 4.514524 5.441505 24 C 2.543192 6.206830 6.650233 4.946344 5.920676 25 C 3.989221 7.223564 7.696408 6.400979 7.377684 26 C 4.705708 8.068436 9.029878 7.372752 8.335958 27 C 6.079567 9.154411 10.069633 8.703396 9.673070 28 C 6.767535 9.480063 9.958359 9.170688 10.148288 29 C 6.299396 8.779596 8.772993 8.418658 9.386735 30 C 4.984026 7.641658 7.563956 7.034990 8.002537 31 C 8.197073 10.736633 11.212898 10.596759 11.574228 32 H 7.352395 6.862054 5.487150 4.584144 3.633262 33 H 7.406486 7.252926 2.737491 4.923423 4.573389 34 H 3.017626 2.587236 4.482340 2.439893 2.839516 35 H 6.318944 2.661236 4.490209 6.026298 6.368705 36 H 3.733844 5.619406 3.029016 3.327192 4.060499 37 H 2.444684 6.689556 8.096049 5.282427 6.154304 38 H 4.431526 8.051484 9.368714 7.234341 8.165401 39 H 6.775467 9.895658 11.082350 9.497827 10.454983 40 H 7.123143 9.273219 8.913366 9.030826 9.981002 41 H 4.918526 7.250631 6.642648 6.581293 7.521458 42 H 5.267522 6.497724 2.223948 3.351866 3.512623 43 H 4.666347 6.967071 3.798582 2.601307 2.690489 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197844 6.630634 6.149574 0.000000 10 N 15.698889 14.237261 13.665000 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830979 15.431862 12 C 1.321300 2.197955 1.339581 7.200877 14.602698 13 C 3.608950 2.433212 1.453655 4.892216 12.323640 14 C 4.483201 2.890357 2.442524 3.774906 11.368317 15 C 4.964646 3.795939 3.315072 3.604323 10.971907 16 C 5.587299 4.289879 4.231859 4.024674 11.128760 17 C 6.168414 5.236123 5.156159 4.838937 11.391383 18 C 6.432269 5.899467 5.522309 5.126683 11.274919 19 C 5.688632 5.399937 4.754822 5.073067 11.463735 20 C 4.802668 4.316097 3.553934 4.522373 11.463244 21 C 5.793026 4.353299 3.768813 2.409291 9.945570 22 C 7.090696 5.402216 5.044679 1.299104 8.870258 23 C 9.187268 7.247392 7.169111 2.303199 7.766203 24 C 9.310104 7.570341 7.251760 1.377652 6.860300 25 C 10.641167 8.983548 8.579167 2.458619 5.385856 26 C 11.817343 10.044931 9.752037 3.743088 4.826390 27 C 13.052272 11.344967 10.983827 4.878465 3.505832 28 C 13.232918 11.694423 11.182820 5.072183 2.591206 29 C 12.202572 10.805763 10.184535 4.219944 3.506286 30 C 10.875453 9.433801 8.845837 2.835792 4.827462 31 C 14.591939 13.099000 12.550734 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589242 16.196313 33 H 2.149183 3.226976 2.128954 7.345730 14.520889 34 H 5.902448 4.280905 4.497681 4.101865 11.203507 35 H 7.464381 6.980976 6.605616 5.585751 11.055445 36 H 6.046558 4.896465 4.044340 2.566720 9.704551 37 H 10.040475 8.017352 8.055466 3.346268 7.734421 38 H 11.857255 9.960683 9.809654 4.102906 5.626907 39 H 13.960181 12.182591 11.890662 5.843230 3.488303 40 H 12.521768 11.278961 10.552435 4.848543 3.489129 41 H 10.100679 8.806571 8.111346 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954267 12.123392 43 H 4.151324 2.778069 2.083239 5.079060 12.379980 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070895 3.611980 1.516217 0.000000 15 C 4.720515 4.144227 2.695928 1.567984 0.000000 16 C 5.116279 5.057335 3.898180 2.589653 1.478399 17 C 5.834427 5.739491 4.984158 3.819870 2.449524 18 C 6.397226 5.871706 5.300961 4.368273 2.816589 19 C 5.874429 4.961613 4.502956 3.884549 2.437620 20 C 4.942446 3.921777 3.176037 2.672440 1.468761 21 C 5.500303 4.800126 2.594259 1.467373 1.580378 22 C 6.623022 6.177008 3.871084 2.617121 2.687373 23 C 8.502915 8.397735 6.064535 4.789396 4.902351 24 C 8.808774 8.382799 6.024600 4.833291 4.740811 25 C 10.211181 9.655211 7.301360 6.185116 5.972722 26 C 11.292238 10.882431 8.499355 7.339255 7.181444 27 C 12.584900 12.072725 9.697268 8.585148 8.355010 28 C 12.902936 12.175662 9.859261 8.844173 8.507637 29 C 11.977599 11.100285 8.855118 7.920850 7.522641 30 C 10.613670 9.797237 7.528471 6.552870 6.197495 31 C 14.299398 13.510974 11.215714 10.236607 9.863028 32 H 1.080589 3.137188 4.464567 4.892117 5.500403 33 H 3.150956 1.079889 2.879946 4.054624 4.431495 34 H 5.195486 5.483839 4.174844 2.766731 2.218504 35 H 7.453130 6.918800 6.345328 5.377941 3.813677 36 H 5.973243 4.902678 2.750856 2.174934 2.208852 37 H 9.268185 9.315237 7.001967 5.728550 5.882070 38 H 11.217607 11.003678 8.618557 7.404148 7.350126 39 H 13.432604 13.013961 10.621293 9.482140 9.287261 40 H 12.407925 11.373746 9.223778 8.393312 7.924234 41 H 9.942471 8.981398 6.797578 5.919197 5.502477 42 H 4.148706 2.668296 1.085134 2.174779 2.907749 43 H 3.892969 3.180759 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446140 0.000000 19 C 2.772565 2.378439 1.349006 0.000000 20 C 2.436824 2.723939 2.345387 1.333447 0.000000 21 C 2.638997 3.742990 4.083557 3.662189 2.647697 22 C 3.118521 4.179439 4.711538 4.633936 3.879996 23 C 4.785100 5.670590 6.419862 6.697461 6.157717 24 C 4.861997 5.630191 6.080582 6.236728 5.774409 25 C 6.107233 6.701653 6.966501 7.141308 6.828254 26 C 7.154984 7.721478 8.096285 8.395804 8.118203 27 C 8.359955 8.825176 9.067459 9.361553 9.174521 28 C 8.658032 9.038346 9.058734 9.245200 9.130467 29 C 7.822434 8.191389 8.070356 8.128009 8.011296 30 C 6.521029 6.991044 6.966520 7.000622 6.782300 31 C 10.017501 10.326119 10.263181 10.451470 10.406033 32 H 5.663718 6.312875 7.000940 6.629899 5.798580 33 H 5.513547 6.102977 5.986145 4.899012 3.914095 34 H 1.081342 2.108004 3.394889 3.853741 3.427199 35 H 3.307615 2.181855 1.088657 2.160202 3.324109 36 H 3.477844 4.397162 4.403678 3.725826 2.718625 37 H 5.620929 6.456254 7.292668 7.671441 7.171159 38 H 7.190116 7.817219 8.373529 8.754015 8.426275 39 H 9.207075 9.664499 9.977495 10.338902 10.161284 40 H 8.326483 8.617339 8.319656 8.282253 8.231955 41 H 5.995428 6.454834 6.287402 6.171954 5.937147 42 H 4.304651 5.236401 5.258221 4.251641 2.951455 43 H 4.680550 5.870346 6.284349 5.535388 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365237 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447338 6.306966 5.211373 4.269112 2.794650 29 C 6.478526 5.512634 4.953627 3.762258 2.420057 30 C 5.120031 4.128586 3.772887 2.484439 1.398628 31 C 8.822947 7.722898 6.621440 5.702782 4.228332 32 H 6.331521 7.342505 9.050891 9.478834 10.911696 33 H 5.010690 6.458487 8.786999 8.609265 9.786040 34 H 2.952388 3.073169 4.322038 4.697051 6.031768 35 H 4.930170 5.374193 6.847935 6.425661 7.132367 36 H 1.084756 2.125568 4.475303 3.907857 4.939758 37 H 4.931712 3.482991 1.079533 2.208829 2.944551 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228583 6.869501 5.064282 4.650165 3.402000 40 H 6.932063 6.144216 5.894671 4.629253 3.402384 41 H 4.457882 3.726133 4.039134 2.673900 2.143534 42 H 2.759947 4.148505 6.475225 6.207033 7.351428 43 H 3.058079 4.073733 6.035760 6.087748 7.361572 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433683 2.452539 3.717616 32 H 11.926157 13.247699 13.643730 12.776348 11.401925 33 H 11.074115 12.194464 12.175067 11.023371 9.775626 34 H 6.937166 8.214135 8.682698 7.986780 6.666632 35 H 8.197556 9.055951 8.980083 8.023842 7.045989 36 H 6.270651 7.329704 7.304784 6.205602 4.916450 37 H 2.911666 4.247242 5.289121 5.314835 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631888 9.740237 9.747610 8.640818 7.374798 43 H 8.487629 9.693496 9.917343 8.980523 7.666647 31 32 33 34 35 31 C 0.000000 32 H 15.054405 0.000000 33 H 13.461861 4.166399 0.000000 34 H 10.072988 5.610095 6.085660 0.000000 35 H 10.098874 8.023009 6.978774 4.187789 0.000000 36 H 8.618855 6.900893 4.882268 3.961430 5.184873 37 H 6.628396 9.737023 9.759628 5.032261 7.665586 38 H 4.579111 11.772886 11.295694 6.812678 8.525518 39 H 2.673605 14.052535 13.176723 8.981649 9.940942 40 H 2.673769 13.255210 11.196417 8.610043 8.217650 41 H 4.593547 10.782942 8.885403 6.287645 6.416734 42 H 11.050146 5.198662 2.576492 4.789631 6.248936 43 H 11.272786 4.796774 3.545926 4.768901 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634006 2.243057 0.000000 39 H 8.333274 4.693602 2.450812 0.000000 40 H 6.514215 6.336645 4.950915 4.297953 0.000000 41 H 4.097754 4.789948 4.289929 4.949505 2.475368 42 H 2.495266 7.476720 8.882218 10.717149 8.887341 43 H 3.194468 6.906369 8.551349 10.578037 9.394762 41 42 43 41 H 0.000000 42 H 6.536344 0.000000 43 H 7.010359 1.774698 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): 0.3202120 0.0637648 0.0616382 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 2859.4098818981 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000021 0.000012 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2130. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 2328 1822. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2130. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2530 1347. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000000947 -0.000000006 -0.000000491 2 9 0.000000655 0.000001945 -0.000000439 3 9 0.000001340 -0.000000118 0.000000621 4 8 -0.000000426 -0.000000047 -0.000000309 5 1 -0.000000408 0.000000045 -0.000000196 6 7 0.000000875 -0.000000055 0.000000425 7 7 0.000000127 -0.000000056 0.000000109 8 7 0.000000423 -0.000000415 0.000000360 9 7 -0.000000414 -0.000000204 -0.000000015 10 7 -0.000000631 -0.000000628 -0.000000236 11 6 0.000000312 -0.000000009 0.000000191 12 6 0.000000885 -0.000000483 0.000000664 13 6 0.000000268 -0.000000654 0.000000307 14 6 0.000000018 -0.000000189 0.000000095 15 6 0.000000596 0.000000213 0.000000156 16 6 0.000000296 0.000000907 -0.000000214 17 6 0.000000686 0.000001217 -0.000000180 18 6 0.000001340 0.000001439 0.000000092 19 6 0.000001465 0.000000681 0.000000420 20 6 0.000001172 0.000000439 0.000000408 21 6 0.000000088 -0.000000162 0.000000135 22 6 -0.000000348 -0.000000161 -0.000000043 23 6 -0.000001053 0.000000097 -0.000000560 24 6 -0.000000762 -0.000000105 -0.000000324 25 6 -0.000000703 -0.000000220 -0.000000265 26 6 -0.000001165 -0.000000092 -0.000000588 27 6 -0.000001206 -0.000000216 -0.000000462 28 6 -0.000000700 -0.000000420 -0.000000167 29 6 -0.000000194 -0.000000478 0.000000089 30 6 -0.000000211 -0.000000513 0.000000031 31 6 -0.000000712 -0.000000402 0.000000110 32 1 0.000000185 0.000000309 -0.000000061 33 1 0.000001228 -0.000000655 0.000000852 34 1 -0.000000100 0.000000948 -0.000000441 35 1 0.000001531 0.000001560 0.000000140 36 1 0.000000369 -0.000000529 0.000000426 37 1 -0.000001535 0.000000166 -0.000000804 38 1 -0.000001577 0.000000034 -0.000000760 39 1 -0.000001555 -0.000000113 -0.000000666 40 1 0.000000160 -0.000000663 0.000000354 41 1 0.000000143 -0.000000510 0.000000253 42 1 0.000000601 -0.000000857 0.000000635 43 1 -0.000000121 -0.000001038 0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001945 RMS 0.000000653 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 0.000000053 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 25 26 28 39 80 DE= 2.27D-11 DEPred=-2.14D-11 R=-1.06D+00 Trust test=-1.06D+00 RLast= 6.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 -1 0 0 -1 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 1 0 1 0 Eigenvalues --- 0.00057 0.00139 0.00198 0.00341 0.00852 Eigenvalues --- 0.01146 0.01378 0.01518 0.01656 0.01831 Eigenvalues --- 0.01865 0.01927 0.02012 0.02018 0.02102 Eigenvalues --- 0.02121 0.02170 0.02181 0.02197 0.02219 Eigenvalues --- 0.02232 0.02243 0.02260 0.02340 0.02393 Eigenvalues --- 0.02476 0.02552 0.02586 0.02640 0.02827 Eigenvalues --- 0.03015 0.03670 0.04077 0.05307 0.05648 Eigenvalues --- 0.05737 0.05873 0.06522 0.06724 0.07392 Eigenvalues --- 0.07524 0.08459 0.09181 0.10074 0.12437 Eigenvalues --- 0.13002 0.14223 0.15663 0.15878 0.15940 Eigenvalues --- 0.15979 0.15994 0.16003 0.16016 0.16073 Eigenvalues --- 0.16583 0.17616 0.19314 0.20250 0.21202 Eigenvalues --- 0.21982 0.22496 0.22867 0.22978 0.23972 Eigenvalues --- 0.24020 0.24230 0.24334 0.24648 0.24986 Eigenvalues --- 0.25127 0.25838 0.26093 0.26528 0.27829 Eigenvalues --- 0.29268 0.29694 0.30629 0.31713 0.32244 Eigenvalues --- 0.33058 0.33834 0.34383 0.34937 0.35029 Eigenvalues --- 0.35167 0.35287 0.35374 0.35433 0.35471 Eigenvalues --- 0.35478 0.35592 0.35624 0.35852 0.35881 Eigenvalues --- 0.36019 0.36186 0.36707 0.40281 0.42248 Eigenvalues --- 0.42758 0.43413 0.43937 0.46033 0.46154 Eigenvalues --- 0.46890 0.47762 0.48188 0.49072 0.49223 Eigenvalues --- 0.50781 0.51082 0.51793 0.53113 0.53485 Eigenvalues --- 0.54217 0.55885 0.57016 0.58768 0.60582 Eigenvalues --- 0.64847 0.66916 1.27609 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-7.18189501D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64197 0.35803 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002288 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.24083 -0.00000 -0.00000 -0.00000 -0.00000 3.24083 R3 2.54101 -0.00000 0.00000 -0.00000 -0.00000 2.54101 R4 2.55794 0.00000 -0.00000 0.00000 0.00000 2.55794 R5 1.85483 -0.00000 -0.00000 0.00000 -0.00000 1.85483 R6 2.60610 0.00000 0.00000 0.00000 0.00000 2.60610 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49689 0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56053 -0.00000 -0.00000 0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 -0.00000 -0.00000 2.49263 R11 2.53144 -0.00000 -0.00000 -0.00000 -0.00000 2.53144 R12 2.74701 -0.00000 -0.00000 0.00000 -0.00000 2.74701 R13 2.45495 0.00000 -0.00000 -0.00000 -0.00000 2.45495 R14 2.60338 -0.00000 -0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 -0.00000 -0.00000 -0.00000 2.86524 R19 2.05061 -0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96306 0.00000 -0.00000 -0.00000 -0.00000 2.96306 R22 2.77293 0.00000 0.00000 0.00000 0.00000 2.77293 R23 2.79377 0.00000 0.00000 0.00000 0.00000 2.79377 R24 2.77556 0.00000 0.00000 0.00000 0.00000 2.77556 R25 2.98648 -0.00000 0.00000 -0.00000 -0.00000 2.98648 R26 2.54024 -0.00000 -0.00000 -0.00000 -0.00000 2.54024 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73281 0.00000 0.00000 0.00000 0.00000 2.73281 R29 2.54925 -0.00000 -0.00000 -0.00000 -0.00000 2.54925 R30 2.05726 -0.00000 0.00000 -0.00000 -0.00000 2.05726 R31 2.51985 -0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 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 0.000023 0.000004 NO Predicted change in Energy=-2.467682D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733011 5.276207 7.319072 2 9 0 -1.124214 7.878436 3.771826 3 9 0 3.834156 9.718469 3.960910 4 8 0 3.139137 5.677424 4.877603 5 1 0 3.376316 5.429707 3.957932 6 7 0 5.318608 7.406518 0.969538 7 7 0 4.495082 6.001971 2.519032 8 7 0 4.997053 7.113093 3.110121 9 7 0 2.016971 7.547539 8.471804 10 7 0 -0.448161 9.374188 15.437705 11 6 0 4.708246 6.228162 1.237128 12 6 0 5.478259 7.936420 2.169350 13 6 0 4.934063 7.260082 4.554953 14 6 0 3.530431 6.987300 5.059255 15 6 0 2.380818 8.044518 4.920500 16 6 0 1.044593 7.520279 4.566461 17 6 0 0.090863 8.347844 4.105473 18 6 0 0.283473 9.778375 4.193823 19 6 0 1.558944 10.217537 4.182602 20 6 0 2.589607 9.395877 4.384313 21 6 0 3.039595 7.615148 6.291357 22 6 0 2.290495 6.927906 7.363242 23 6 0 1.090023 5.482126 8.895553 24 6 0 1.333207 6.743666 9.357343 25 6 0 0.942606 7.293539 10.668627 26 6 0 0.246662 6.522423 11.606426 27 6 0 -0.113162 7.052113 12.832596 28 6 0 0.221089 8.374179 13.142833 29 6 0 0.916051 9.154781 12.215155 30 6 0 1.270747 8.614334 10.991092 31 6 0 -0.149299 8.927532 14.412502 32 1 0 4.413388 5.519013 0.476971 33 1 0 5.925093 8.892308 2.399081 34 1 0 0.837684 6.466695 4.694722 35 1 0 -0.579319 10.398607 4.430626 36 1 0 3.646654 8.420307 6.691225 37 1 0 0.580442 4.667280 9.387229 38 1 0 -0.020213 5.496167 11.383091 39 1 0 -0.652086 6.446653 13.551914 40 1 0 1.174936 10.179360 12.455881 41 1 0 1.809003 9.212617 10.267088 42 1 0 5.278738 8.256697 4.810830 43 1 0 5.595409 6.522600 5.016210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245787 0.000000 3 F 5.951953 5.292155 0.000000 4 O 2.845863 4.923754 4.201597 0.000000 5 H 3.744499 5.126956 4.313131 0.981535 0.000000 6 N 7.596796 7.041695 4.061652 4.797169 4.075632 7 N 5.585351 6.055336 4.040816 2.739849 1.910381 8 N 5.634127 6.204314 2.977273 2.938875 2.485832 9 N 2.562884 5.662714 5.325717 4.204149 5.167985 10 N 9.352174 11.780792 12.254533 11.749491 12.726772 11 C 6.837271 6.570059 4.512788 4.002308 3.132785 12 C 6.900960 6.794405 3.014707 4.231924 3.728377 13 C 4.671493 6.139900 2.757961 2.414678 2.476546 14 C 3.356386 4.910938 2.959373 1.379088 1.913834 15 C 3.719724 3.692192 2.415598 2.485964 2.958849 16 C 3.617547 2.337401 3.602831 2.807140 3.190255 17 C 4.739075 1.344647 3.988954 4.125446 4.396760 18 C 5.669026 2.401965 3.558818 5.043825 5.341558 19 C 5.855296 3.583221 2.339830 4.857228 5.126074 20 C 5.130131 4.058354 1.353602 3.791070 4.065860 21 C 2.869496 4.873876 3.238250 2.400705 3.214716 22 C 1.743802 5.045990 4.663260 2.909004 3.875531 23 C 1.714972 6.074349 7.058864 4.514525 5.441505 24 C 2.543193 6.206820 6.650239 4.946345 5.920677 25 C 3.989221 7.223552 7.696415 6.400979 7.377685 26 C 4.705708 8.068397 9.029880 7.372754 8.335959 27 C 6.079567 9.154375 10.069636 8.703398 9.673071 28 C 6.767535 9.480052 9.958367 9.170688 10.148289 29 C 6.299396 8.779610 8.773006 8.418658 9.386736 30 C 4.984026 7.641674 7.563969 7.034989 8.002537 31 C 8.197073 10.736622 11.212906 10.596760 11.574228 32 H 7.352395 6.862068 5.487146 4.584143 3.633261 33 H 7.406487 7.252937 2.737493 4.923424 4.573389 34 H 3.017629 2.587237 4.482338 2.439893 2.839517 35 H 6.318938 2.661238 4.490210 6.026298 6.368709 36 H 3.733844 5.619404 3.029026 3.327192 4.060500 37 H 2.444684 6.689553 8.096054 5.282427 6.154305 38 H 4.431527 8.051421 9.368712 7.234343 8.165403 39 H 6.775467 9.895607 11.082351 9.497830 10.454984 40 H 7.123143 9.273250 8.913383 9.030826 9.981002 41 H 4.918526 7.250672 6.642666 6.581291 7.521457 42 H 5.267521 6.497724 2.223951 3.351866 3.512623 43 H 4.666346 6.967073 3.798584 2.601309 2.690490 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197846 6.630634 6.149575 0.000000 10 N 15.698892 14.237261 13.665000 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830980 15.431863 12 C 1.321300 2.197955 1.339581 7.200879 14.602701 13 C 3.608950 2.433212 1.453655 4.892216 12.323639 14 C 4.483203 2.890356 2.442525 3.774906 11.368317 15 C 4.964650 3.795939 3.315073 3.604322 10.971907 16 C 5.587306 4.289882 4.231862 4.024670 11.128758 17 C 6.168428 5.236131 5.156165 4.838929 11.391375 18 C 6.432286 5.899475 5.522316 5.126672 11.274907 19 C 5.688644 5.399942 4.754827 5.073060 11.463728 20 C 4.802674 4.316098 3.553936 4.522372 11.463245 21 C 5.793028 4.353299 3.768814 2.409291 9.945569 22 C 7.090698 5.402215 5.044679 1.299104 8.870258 23 C 9.187269 7.247391 7.169111 2.303199 7.766203 24 C 9.310106 7.570341 7.251760 1.377652 6.860300 25 C 10.641169 8.983547 8.579167 2.458619 5.385856 26 C 11.817345 10.044932 9.752041 3.743088 4.826390 27 C 13.052274 11.344968 10.983830 4.878465 3.505831 28 C 13.232920 11.694423 11.182820 5.072183 2.591206 29 C 12.202575 10.805761 10.184533 4.219944 3.506286 30 C 10.875456 9.433799 8.845834 2.835792 4.827462 31 C 14.591942 13.099000 12.550734 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589242 16.196314 33 H 2.149183 3.226975 2.128954 7.345732 14.520891 34 H 5.902452 4.280905 4.497681 4.101865 11.203509 35 H 7.464400 6.980984 6.605623 5.585735 11.055425 36 H 6.046561 4.896466 4.044341 2.566720 9.704551 37 H 10.040476 8.017351 8.055466 3.346268 7.734421 38 H 11.857257 9.960686 9.809660 4.102906 5.626907 39 H 13.960183 12.182593 11.890667 5.843230 3.488302 40 H 12.521770 11.278958 10.552430 4.848543 3.489129 41 H 10.100681 8.806568 8.111340 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954267 12.123392 43 H 4.151323 2.778070 2.083239 5.079059 12.379977 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070896 3.611982 1.516217 0.000000 15 C 4.720518 4.144231 2.695927 1.567983 0.000000 16 C 5.116284 5.057341 3.898181 2.589653 1.478400 17 C 5.834439 5.739502 4.984160 3.819871 2.449525 18 C 6.397239 5.871719 5.300963 4.368273 2.816590 19 C 5.874438 4.961623 4.502956 3.884548 2.437619 20 C 4.942450 3.921783 3.176037 2.672440 1.468762 21 C 5.500304 4.800128 2.594259 1.467374 1.580378 22 C 6.623023 6.177010 3.871083 2.617122 2.687373 23 C 8.502915 8.397736 6.064534 4.789396 4.902351 24 C 8.808775 8.382801 6.024600 4.833292 4.740810 25 C 10.211182 9.655213 7.301360 6.185117 5.972720 26 C 11.292238 10.882435 8.499361 7.339257 7.181435 27 C 12.584901 12.072729 9.697273 8.585149 8.355003 28 C 12.902936 12.175664 9.859261 8.844174 8.507636 29 C 11.977600 11.100285 8.855112 7.920849 7.522647 30 C 10.613671 9.797237 7.528464 6.552869 6.197503 31 C 14.299399 13.510976 11.215714 10.236607 9.863028 32 H 1.080589 3.137188 4.464567 4.892117 5.500405 33 H 3.150956 1.079889 2.879945 4.054625 4.431499 34 H 5.195488 5.483842 4.174844 2.766731 2.218505 35 H 7.453145 6.918814 6.345327 5.377939 3.813676 36 H 5.973244 4.902681 2.750855 2.174935 2.208852 37 H 9.268185 9.315238 7.001966 5.728550 5.882071 38 H 11.217607 11.003683 8.618568 7.404151 7.350111 39 H 13.432604 13.013965 10.621301 9.482141 9.287249 40 H 12.407927 11.373745 9.223767 8.393311 7.924246 41 H 9.942472 8.981396 6.797564 5.919195 5.502494 42 H 4.148706 2.668296 1.085134 2.174779 2.907746 43 H 3.892970 3.180758 1.092710 2.117057 3.557947 16 17 18 19 20 16 C 0.000000 17 C 1.344238 0.000000 18 C 2.411879 1.446141 0.000000 19 C 2.772564 2.378438 1.349006 0.000000 20 C 2.436824 2.723940 2.345388 1.333446 0.000000 21 C 2.638996 3.742988 4.083553 3.662186 2.647697 22 C 3.118520 4.179434 4.711532 4.633931 3.879996 23 C 4.785099 5.670584 6.419855 6.697455 6.157717 24 C 4.861994 5.630182 6.080570 6.236721 5.774408 25 C 6.107229 6.701643 6.966487 7.141299 6.828253 26 C 7.154965 7.721446 8.096249 8.395779 8.118192 27 C 8.359938 8.825147 9.067426 9.361530 9.174512 28 C 8.658029 9.038337 9.058721 9.245192 9.130467 29 C 7.822445 8.191400 8.070365 8.128018 8.011305 30 C 6.521042 6.991058 6.966531 7.000632 6.782310 31 C 10.017498 10.326111 10.263168 10.451462 10.406033 32 H 5.663724 6.312887 7.000954 6.629908 5.798583 33 H 5.513554 6.102987 5.986158 4.899023 3.914102 34 H 1.081342 2.108004 3.394890 3.853739 3.427199 35 H 3.307614 2.181856 1.088656 2.160202 3.324110 36 H 3.477843 4.397160 4.403674 3.725823 2.718626 37 H 5.620929 6.456252 7.292664 7.671438 7.171160 38 H 7.190083 7.817169 8.373476 8.753977 8.426256 39 H 9.207050 9.664459 9.977450 10.338870 10.161270 40 H 8.326503 8.617365 8.319681 8.282274 8.231971 41 H 5.995456 6.454870 6.287438 6.171983 5.937169 42 H 4.304650 5.236401 5.258220 4.251639 2.951453 43 H 4.680551 5.870348 6.284350 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447337 6.306966 5.211373 4.269112 2.794650 29 C 6.478526 5.512633 4.953627 3.762258 2.420058 30 C 5.120030 4.128586 3.772886 2.484439 1.398628 31 C 8.822947 7.722898 6.621440 5.702782 4.228332 32 H 6.331522 7.342505 9.050891 9.478834 10.911696 33 H 5.010693 6.458489 8.787001 8.609268 9.786042 34 H 2.952389 3.073170 4.322040 4.697052 6.031768 35 H 4.930163 5.374182 6.847923 6.425643 7.132346 36 H 1.084756 2.125568 4.475302 3.907857 4.939758 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228584 6.869501 5.064283 4.650165 3.402000 40 H 6.932063 6.144216 5.894671 4.629253 3.402384 41 H 4.457881 3.726132 4.039133 2.673899 2.143534 42 H 2.759947 4.148505 6.475225 6.207033 7.351428 43 H 3.058078 4.073731 6.035759 6.087747 7.361571 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433683 2.452539 3.717616 32 H 11.926156 13.247698 13.643731 12.776351 11.401927 33 H 11.074120 12.194469 12.175070 11.023371 9.775626 34 H 6.937151 8.214123 8.682700 7.986793 6.666647 35 H 8.197508 9.055905 8.980062 8.023848 7.045998 36 H 6.270655 7.329707 7.304784 6.205598 4.916445 37 H 2.911666 4.247242 5.289121 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867357 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631895 9.740243 9.747609 8.640811 7.374790 43 H 8.487640 9.693505 9.917341 8.980510 7.666633 31 32 33 34 35 31 C 0.000000 32 H 15.054406 0.000000 33 H 13.461863 4.166399 0.000000 34 H 10.072989 5.610096 6.085663 0.000000 35 H 10.098853 8.023026 6.978788 4.187789 0.000000 36 H 8.618854 6.900894 4.882271 3.961431 5.184865 37 H 6.628396 9.737023 9.759629 5.032265 7.665577 38 H 4.579111 11.772884 11.295701 6.812650 8.525449 39 H 2.673605 14.052533 13.176730 8.981630 9.940882 40 H 2.673769 13.255213 11.196415 8.610065 8.217676 41 H 4.593547 10.782946 8.885400 6.287672 6.416771 42 H 11.050145 5.198661 2.576492 4.789630 6.248933 43 H 11.272784 4.796775 3.545923 4.768902 7.313932 36 37 38 39 40 36 H 0.000000 37 H 5.545746 0.000000 38 H 6.634012 2.243057 0.000000 39 H 8.333279 4.693602 2.450813 0.000000 40 H 6.514208 6.336645 4.950915 4.297953 0.000000 41 H 4.097745 4.789948 4.289929 4.949505 2.475368 42 H 2.495266 7.476719 8.882231 10.717159 8.887329 43 H 3.194466 6.906367 8.551371 10.578053 9.394741 41 42 43 41 H 0.000000 42 H 6.536329 0.000000 43 H 7.010333 1.774698 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): 0.3202119 0.0637648 0.0616383 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 2859.4097862974 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000029 -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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1093. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2757 154. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2514. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1942 63. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000000962 0.000000157 -0.000000520 2 9 0.000000621 0.000001929 -0.000000480 3 9 0.000001225 -0.000000138 0.000000733 4 8 -0.000000479 -0.000000034 -0.000000137 5 1 -0.000000393 0.000000103 -0.000000240 6 7 0.000000840 -0.000000180 0.000000532 7 7 0.000000060 -0.000000142 0.000000079 8 7 0.000000405 -0.000000412 0.000000370 9 7 -0.000000258 -0.000000225 -0.000000068 10 7 -0.000000653 -0.000000541 -0.000000040 11 6 0.000000399 0.000000131 0.000000086 12 6 0.000000905 -0.000000424 0.000000556 13 6 0.000000297 -0.000000687 0.000000386 14 6 0.000000143 -0.000000198 0.000000086 15 6 0.000000420 0.000000392 0.000000059 16 6 0.000000398 0.000000850 -0.000000167 17 6 0.000000704 0.000001406 -0.000000169 18 6 0.000001268 0.000001169 0.000000126 19 6 0.000001667 0.000000789 0.000000413 20 6 0.000001180 0.000000301 0.000000350 21 6 0.000000061 -0.000000267 0.000000198 22 6 -0.000000321 -0.000000157 -0.000000118 23 6 -0.000001222 0.000000013 -0.000000552 24 6 -0.000000703 -0.000000149 -0.000000295 25 6 -0.000000732 -0.000000234 -0.000000237 26 6 -0.000001206 -0.000000134 -0.000000454 27 6 -0.000001155 -0.000000259 -0.000000514 28 6 -0.000000664 -0.000000384 -0.000000187 29 6 -0.000000215 -0.000000531 0.000000059 30 6 -0.000000231 -0.000000345 0.000000076 31 6 -0.000000668 -0.000000530 -0.000000128 32 1 0.000000196 0.000000318 -0.000000021 33 1 0.000001248 -0.000000656 0.000000841 34 1 -0.000000105 0.000000954 -0.000000409 35 1 0.000001488 0.000001610 0.000000066 36 1 0.000000371 -0.000000555 0.000000372 37 1 -0.000001575 0.000000167 -0.000000810 38 1 -0.000001549 0.000000030 -0.000000743 39 1 -0.000001517 -0.000000139 -0.000000664 40 1 0.000000151 -0.000000643 0.000000329 41 1 0.000000102 -0.000000497 0.000000260 42 1 0.000000604 -0.000000852 0.000000623 43 1 -0.000000145 -0.000001006 0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001929 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000025 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 25 26 28 39 81 DE= 2.09D-11 DEPred=-2.47D-11 R=-8.48D-01 Trust test=-8.48D-01 RLast= 8.71D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 -1 0 0 -1 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 1 0 1 ITU= 0 Eigenvalues --- 0.00051 0.00170 0.00232 0.00295 0.00863 Eigenvalues --- 0.01133 0.01324 0.01520 0.01651 0.01831 Eigenvalues --- 0.01867 0.01923 0.02011 0.02017 0.02097 Eigenvalues --- 0.02122 0.02161 0.02171 0.02189 0.02215 Eigenvalues --- 0.02231 0.02239 0.02257 0.02344 0.02408 Eigenvalues --- 0.02476 0.02554 0.02573 0.02643 0.02806 Eigenvalues --- 0.02912 0.03537 0.03947 0.05331 0.05645 Eigenvalues --- 0.05720 0.05868 0.06563 0.06721 0.07337 Eigenvalues --- 0.07527 0.08560 0.09171 0.10174 0.12417 Eigenvalues --- 0.13069 0.14085 0.15684 0.15881 0.15945 Eigenvalues --- 0.15982 0.15995 0.16002 0.16016 0.16117 Eigenvalues --- 0.16577 0.17561 0.19928 0.20375 0.21295 Eigenvalues --- 0.22000 0.22422 0.22884 0.22907 0.23969 Eigenvalues --- 0.24110 0.24245 0.24443 0.24700 0.24992 Eigenvalues --- 0.25209 0.25834 0.26153 0.26877 0.28280 Eigenvalues --- 0.29402 0.29793 0.30900 0.31894 0.32150 Eigenvalues --- 0.33090 0.34088 0.34446 0.34919 0.35074 Eigenvalues --- 0.35149 0.35311 0.35375 0.35432 0.35477 Eigenvalues --- 0.35498 0.35601 0.35708 0.35844 0.35910 Eigenvalues --- 0.36027 0.36191 0.36812 0.40293 0.42262 Eigenvalues --- 0.42761 0.43585 0.43758 0.46038 0.46456 Eigenvalues --- 0.46879 0.47882 0.48180 0.49003 0.49830 Eigenvalues --- 0.50869 0.51849 0.51941 0.53185 0.53667 Eigenvalues --- 0.54465 0.55977 0.57129 0.58761 0.60776 Eigenvalues --- 0.64846 0.67325 1.33724 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-7.68056597D-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: 0.78547 0.21453 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001497 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 -0.00000 -0.00000 -0.00000 3.29531 R2 3.24083 0.00000 0.00000 -0.00000 -0.00000 3.24083 R3 2.54101 -0.00000 0.00000 0.00000 0.00000 2.54101 R4 2.55794 -0.00000 -0.00000 -0.00000 -0.00000 2.55794 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60610 0.00000 -0.00000 -0.00000 -0.00000 2.60610 R7 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R8 2.49689 -0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53144 0.00000 0.00000 -0.00000 -0.00000 2.53144 R12 2.74701 0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60338 0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05061 0.00000 -0.00000 -0.00000 -0.00000 2.05061 R20 2.06492 -0.00000 -0.00000 -0.00000 -0.00000 2.06492 R21 2.96306 0.00000 0.00000 0.00000 0.00000 2.96306 R22 2.77293 0.00000 -0.00000 -0.00000 -0.00000 2.77293 R23 2.79377 -0.00000 -0.00000 -0.00000 -0.00000 2.79377 R24 2.77556 -0.00000 -0.00000 -0.00000 -0.00000 2.77556 R25 2.98648 0.00000 0.00000 0.00000 0.00000 2.98648 R26 2.54024 0.00000 0.00000 0.00000 0.00000 2.54024 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73281 -0.00000 -0.00000 -0.00000 -0.00000 2.73281 R29 2.54925 0.00000 0.00000 0.00000 0.00000 2.54925 R30 2.05726 0.00000 0.00000 0.00000 0.00000 2.05726 R31 2.51985 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.305507D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733032 5.276199 7.319080 2 9 0 -1.124210 7.878450 3.771842 3 9 0 3.834169 9.718466 3.960923 4 8 0 3.139135 5.677422 4.877601 5 1 0 3.376310 5.429706 3.957929 6 7 0 5.318588 7.406522 0.969531 7 7 0 4.495072 6.001969 2.519025 8 7 0 4.997048 7.113089 3.110115 9 7 0 2.016977 7.547536 8.471805 10 7 0 -0.448188 9.374196 15.437692 11 6 0 4.708227 6.228166 1.237121 12 6 0 5.478248 7.936419 2.169344 13 6 0 4.934066 7.260073 4.554948 14 6 0 3.530435 6.987296 5.059256 15 6 0 2.380825 8.044519 4.920507 16 6 0 1.044597 7.520285 4.566472 17 6 0 0.090869 8.347854 4.105485 18 6 0 0.283486 9.778384 4.193832 19 6 0 1.558959 10.217543 4.182609 20 6 0 2.589618 9.395878 4.384321 21 6 0 3.039606 7.615143 6.291360 22 6 0 2.290506 6.927901 7.363246 23 6 0 1.090039 5.482120 8.895559 24 6 0 1.333215 6.743662 9.357345 25 6 0 0.942607 7.293537 10.668626 26 6 0 0.246674 6.522417 11.606430 27 6 0 -0.113157 7.052109 12.832597 28 6 0 0.221075 8.374182 13.142826 29 6 0 0.916027 9.154788 12.215144 30 6 0 1.270730 8.614339 10.991084 31 6 0 -0.149320 8.927537 14.412492 32 1 0 4.413364 5.519019 0.476963 33 1 0 5.925084 8.892306 2.399075 34 1 0 0.837683 6.466703 4.694737 35 1 0 -0.579304 10.398619 4.430632 36 1 0 3.646669 8.420299 6.691227 37 1 0 0.580461 4.667272 9.387236 38 1 0 -0.020186 5.496156 11.383101 39 1 0 -0.652073 6.446646 13.551919 40 1 0 1.174899 10.179372 12.455864 41 1 0 1.808979 9.212624 10.267077 42 1 0 5.278747 8.256686 4.810827 43 1 0 5.595410 6.522586 5.016199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245802 0.000000 3 F 5.951952 5.292158 0.000000 4 O 2.845861 4.923752 4.201596 0.000000 5 H 3.744497 5.126954 4.313132 0.981535 0.000000 6 N 7.596793 7.041684 4.061652 4.797167 4.075631 7 N 5.585349 6.055333 4.040818 2.739849 1.910381 8 N 5.634123 6.204310 2.977273 2.938875 2.485831 9 N 2.562884 5.662704 5.325710 4.204149 5.167985 10 N 9.352174 11.780761 12.254523 11.749491 12.726772 11 C 6.837269 6.570051 4.512790 4.002307 3.132785 12 C 6.900956 6.794395 3.014705 4.231923 3.728376 13 C 4.671488 6.139899 2.757959 2.414678 2.476546 14 C 3.356384 4.910938 2.959372 1.379088 1.913834 15 C 3.719729 3.692192 2.415597 2.485965 2.958850 16 C 3.617556 2.337402 3.602832 2.807139 3.190255 17 C 4.739088 1.344647 3.988956 4.125445 4.396758 18 C 5.669041 2.401965 3.558818 5.043824 5.341555 19 C 5.855308 3.583222 2.339830 4.857228 5.126073 20 C 5.130136 4.058354 1.353602 3.791069 4.065859 21 C 2.869495 4.873876 3.238246 2.400704 3.214716 22 C 1.743802 5.045990 4.663256 2.909003 3.875531 23 C 1.714972 6.074354 7.058860 4.514523 5.441504 24 C 2.543193 6.206813 6.650234 4.946345 5.920677 25 C 3.989221 7.223537 7.696408 6.400979 7.377684 26 C 4.705708 8.068390 9.029874 7.372753 8.335958 27 C 6.079567 9.154362 10.069629 8.703397 9.673070 28 C 6.767535 9.480026 9.958358 9.170689 10.148289 29 C 6.299396 8.779576 8.772995 8.418659 9.386736 30 C 4.984026 7.641645 7.563959 7.034990 8.002538 31 C 8.197073 10.736593 11.212897 10.596760 11.574228 32 H 7.352394 6.862060 5.487149 4.584143 3.633261 33 H 7.406482 7.252926 2.737487 4.923422 4.573387 34 H 3.017635 2.587237 4.482340 2.439894 2.839520 35 H 6.318957 2.661237 4.490209 6.026298 6.368707 36 H 3.733842 5.619404 3.029019 3.327192 4.060500 37 H 2.444684 6.689561 8.096051 5.282425 6.154303 38 H 4.431526 8.051426 9.368708 7.234342 8.165401 39 H 6.775467 9.895599 11.082345 9.497829 10.454983 40 H 7.123143 9.273208 8.913370 9.030827 9.981003 41 H 4.918526 7.250635 6.642654 6.581293 7.521459 42 H 5.267517 6.497724 2.223949 3.351866 3.512622 43 H 4.666338 6.967072 3.798582 2.601308 2.690488 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197844 6.630635 6.149576 0.000000 10 N 15.698890 14.237264 13.665005 7.611656 0.000000 11 C 1.353761 1.319045 2.091558 7.830979 15.431862 12 C 1.321300 2.197955 1.339581 7.200878 14.602702 13 C 3.608950 2.433212 1.453655 4.892220 12.323648 14 C 4.483201 2.890357 2.442524 3.774907 11.368319 15 C 4.964645 3.795940 3.315072 3.604317 10.971898 16 C 5.587300 4.289883 4.231861 4.024660 11.128738 17 C 6.168416 5.236127 5.156161 4.838921 11.391351 18 C 6.432270 5.899470 5.522310 5.126668 11.274888 19 C 5.688631 5.399938 4.754822 5.073058 11.463715 20 C 4.802667 4.316098 3.553934 4.522368 11.463234 21 C 5.793026 4.353299 3.768813 2.409291 9.945570 22 C 7.090695 5.402216 5.044679 1.299104 8.870258 23 C 9.187266 7.247390 7.169109 2.303199 7.766203 24 C 9.310103 7.570341 7.251761 1.377652 6.860300 25 C 10.641167 8.983549 8.579169 2.458619 5.385856 26 C 11.817342 10.044932 9.752041 3.743088 4.826390 27 C 13.052272 11.344969 10.983832 4.878465 3.505831 28 C 13.232918 11.694425 11.182824 5.072183 2.591206 29 C 12.202573 10.805764 10.184538 4.219944 3.506286 30 C 10.875454 9.433802 8.845838 2.835792 4.827462 31 C 14.591940 13.099002 12.550739 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589241 16.196311 33 H 2.149183 3.226976 2.128954 7.345731 14.520893 34 H 5.902451 4.280910 4.497683 4.101851 11.203485 35 H 7.464382 6.980979 6.605617 5.585735 11.055406 36 H 6.046559 4.896466 4.044340 2.566724 9.704557 37 H 10.040473 8.017350 8.055464 3.346268 7.734421 38 H 11.857253 9.960685 9.809659 4.102906 5.626907 39 H 13.960181 12.182593 11.890667 5.843230 3.488303 40 H 12.521769 11.278962 10.552437 4.848544 3.489129 41 H 10.100679 8.806572 8.111346 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954271 12.123402 43 H 4.151325 2.778068 2.083239 5.079067 12.379995 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481926 2.538638 0.000000 14 C 4.070895 3.611980 1.516217 0.000000 15 C 4.720516 4.144226 2.695928 1.567984 0.000000 16 C 5.116282 5.057336 3.898180 2.589653 1.478400 17 C 5.834431 5.739492 4.984159 3.819870 2.449524 18 C 6.397228 5.871706 5.300961 4.368273 2.816589 19 C 5.874430 4.961612 4.502956 3.884549 2.437620 20 C 4.942446 3.921776 3.176037 2.672440 1.468761 21 C 5.500303 4.800126 2.594259 1.467373 1.580378 22 C 6.623022 6.177008 3.871084 2.617121 2.687372 23 C 8.502913 8.397733 6.064533 4.789395 4.902352 24 C 8.808774 8.382800 6.024602 4.833292 4.740807 25 C 10.211180 9.655213 7.301365 6.185117 5.972715 26 C 11.292237 10.882433 8.499364 7.339257 7.181432 27 C 12.584899 12.072728 9.697277 8.585149 8.354998 28 C 12.902935 12.175665 9.859269 8.844174 8.507628 29 C 11.977599 11.100287 8.855122 7.920851 7.522636 30 C 10.613670 9.797238 7.528473 6.552871 6.197492 31 C 14.299398 13.510977 11.215722 10.236609 9.863019 32 H 1.080589 3.137188 4.464567 4.892117 5.500404 33 H 3.150956 1.079889 2.879946 4.054623 4.431493 34 H 5.195490 5.483841 4.174845 2.766731 2.218504 35 H 7.453133 6.918800 6.345328 5.377941 3.813677 36 H 5.973243 4.902678 2.750856 2.174935 2.208851 37 H 9.268183 9.315234 7.001964 5.728548 5.882072 38 H 11.217604 11.003680 8.618567 7.404150 7.350111 39 H 13.432602 13.013964 10.621304 9.482141 9.287246 40 H 12.407926 11.373748 9.223780 8.393313 7.924232 41 H 9.942472 8.981398 6.797577 5.919197 5.502480 42 H 4.148706 2.668296 1.085134 2.174779 2.907748 43 H 3.892969 3.180760 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446140 0.000000 19 C 2.772565 2.378439 1.349006 0.000000 20 C 2.436824 2.723940 2.345387 1.333447 0.000000 21 C 2.638995 3.742989 4.083557 3.662190 2.647698 22 C 3.118518 4.179435 4.711536 4.633935 3.879996 23 C 4.785099 5.670589 6.419864 6.697463 6.157719 24 C 4.861986 5.630177 6.080571 6.236722 5.774406 25 C 6.107217 6.701632 6.966482 7.141296 6.828248 26 C 7.154958 7.721442 8.096251 8.395782 8.118190 27 C 8.359928 8.825138 9.067423 9.361529 9.174508 28 C 8.658012 9.038318 9.058707 9.245182 9.130458 29 C 7.822423 8.191373 8.070342 8.128002 8.011293 30 C 6.521022 6.991034 6.966512 7.000619 6.782299 31 C 10.017480 10.326089 10.263151 10.451451 10.406024 32 H 5.663721 6.312879 7.000943 6.629900 5.798580 33 H 5.513547 6.102976 5.986143 4.899009 3.914092 34 H 1.081342 2.108004 3.394890 3.853741 3.427200 35 H 3.307615 2.181855 1.088657 2.160202 3.324109 36 H 3.477842 4.397161 4.403678 3.725827 2.718626 37 H 5.620931 6.456259 7.292675 7.671447 7.171162 38 H 7.190083 7.817175 8.373487 8.753986 8.426258 39 H 9.207043 9.664454 9.977451 10.338872 10.161268 40 H 8.326477 8.617332 8.319650 8.282252 8.231955 41 H 5.995430 6.454839 6.287410 6.171962 5.937154 42 H 4.304651 5.236401 5.258221 4.251640 2.951454 43 H 4.680551 5.870347 6.284349 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365237 0.000000 25 C 4.864288 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447338 6.306966 5.211373 4.269112 2.794650 29 C 6.478527 5.512634 4.953627 3.762258 2.420058 30 C 5.120031 4.128586 3.772886 2.484439 1.398628 31 C 8.822948 7.722899 6.621440 5.702782 4.228332 32 H 6.331521 7.342504 9.050889 9.478832 10.911694 33 H 5.010689 6.458486 8.786997 8.609266 9.786042 34 H 2.952386 3.073164 4.322035 4.697039 6.031751 35 H 4.930169 5.374191 6.847938 6.425648 7.132344 36 H 1.084756 2.125569 4.475302 3.907860 4.939762 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228584 6.869501 5.064282 4.650165 3.402000 40 H 6.932064 6.144217 5.894671 4.629253 3.402384 41 H 4.457883 3.726133 4.039134 2.673899 2.143534 42 H 2.759947 4.148506 6.475224 6.207036 7.351434 43 H 3.058079 4.073733 6.035757 6.087753 7.361581 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433683 2.452539 3.717616 32 H 11.926154 13.247696 13.643728 12.776348 11.401925 33 H 11.074118 12.194468 12.175071 11.023373 9.775627 34 H 6.937139 8.214107 8.682678 7.986768 6.666622 35 H 8.197515 9.055906 8.980049 8.023825 7.045979 36 H 6.270657 7.329710 7.304789 6.205605 4.916452 37 H 2.911666 4.247242 5.289120 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631898 9.740248 9.747618 8.640823 7.374801 43 H 8.487645 9.693513 9.917356 8.980530 7.666650 31 32 33 34 35 31 C 0.000000 32 H 15.054403 0.000000 33 H 13.461865 4.166399 0.000000 34 H 10.072966 5.610099 6.085660 0.000000 35 H 10.098837 8.023013 6.978772 4.187789 0.000000 36 H 8.618860 6.900893 4.882267 3.961428 5.184872 37 H 6.628396 9.737021 9.759626 5.032262 7.665593 38 H 4.579111 11.772882 11.295698 6.812644 8.525467 39 H 2.673605 14.052530 13.176728 8.981617 9.940889 40 H 2.673769 13.255210 11.196419 8.610036 8.217642 41 H 4.593547 10.782944 8.885402 6.287645 6.416742 42 H 11.050155 5.198662 2.576492 4.789631 6.248936 43 H 11.272800 4.796774 3.545927 4.768902 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545746 0.000000 38 H 6.634013 2.243057 0.000000 39 H 8.333281 4.693602 2.450813 0.000000 40 H 6.514216 6.336645 4.950915 4.297953 0.000000 41 H 4.097753 4.789948 4.289929 4.949505 2.475368 42 H 2.495266 7.476717 8.882230 10.717162 8.887344 43 H 3.194468 6.906364 8.551370 10.578058 9.394765 41 42 43 41 H 0.000000 42 H 6.536343 0.000000 43 H 7.010355 1.774698 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): 0.3202125 0.0637649 0.0616383 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 2859.4101889844 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000004 0.000002 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 512. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2867 931. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1529. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1162 218. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000001055 0.000000106 -0.000000514 2 9 0.000000647 0.000001926 -0.000000472 3 9 0.000001458 -0.000000083 0.000000620 4 8 -0.000000428 0.000000020 -0.000000173 5 1 -0.000000389 0.000000069 -0.000000239 6 7 0.000000939 -0.000000143 0.000000485 7 7 0.000000013 -0.000000092 0.000000056 8 7 0.000000411 -0.000000437 0.000000369 9 7 -0.000000187 -0.000000269 0.000000036 10 7 -0.000000618 -0.000000576 -0.000000054 11 6 0.000000369 0.000000024 0.000000173 12 6 0.000000904 -0.000000395 0.000000566 13 6 0.000000192 -0.000000674 0.000000384 14 6 0.000000033 -0.000000116 0.000000115 15 6 0.000000532 0.000000078 0.000000207 16 6 0.000000303 0.000000908 -0.000000229 17 6 0.000000791 0.000001382 -0.000000217 18 6 0.000001347 0.000001371 0.000000109 19 6 0.000001229 0.000000701 0.000000405 20 6 0.000001155 0.000000353 0.000000481 21 6 0.000000119 -0.000000208 0.000000094 22 6 -0.000000349 -0.000000114 -0.000000149 23 6 -0.000001181 0.000000064 -0.000000571 24 6 -0.000000753 -0.000000138 -0.000000304 25 6 -0.000000724 -0.000000240 -0.000000271 26 6 -0.000001207 -0.000000111 -0.000000505 27 6 -0.000001154 -0.000000127 -0.000000452 28 6 -0.000000681 -0.000000368 -0.000000089 29 6 -0.000000236 -0.000000571 0.000000167 30 6 -0.000000235 -0.000000399 0.000000072 31 6 -0.000000653 -0.000000556 -0.000000272 32 1 0.000000210 0.000000313 -0.000000034 33 1 0.000001245 -0.000000653 0.000000850 34 1 -0.000000086 0.000000958 -0.000000442 35 1 0.000001575 0.000001531 0.000000100 36 1 0.000000366 -0.000000566 0.000000404 37 1 -0.000001579 0.000000171 -0.000000803 38 1 -0.000001588 0.000000027 -0.000000769 39 1 -0.000001541 -0.000000126 -0.000000688 40 1 0.000000188 -0.000000676 0.000000340 41 1 0.000000138 -0.000000501 0.000000250 42 1 0.000000609 -0.000000847 0.000000624 43 1 -0.000000126 -0.000001018 0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001926 RMS 0.000000656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000057 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 25 26 28 39 82 DE= -5.41D-11 DEPred=-2.31D-12 R= 2.35D+01 Trust test= 2.35D+01 RLast= 4.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 -1 0 0 -1 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 1 0 ITU= 1 0 Eigenvalues --- 0.00050 0.00199 0.00292 0.00353 0.00860 Eigenvalues --- 0.01117 0.01357 0.01524 0.01652 0.01831 Eigenvalues --- 0.01869 0.01932 0.02011 0.02016 0.02094 Eigenvalues --- 0.02122 0.02170 0.02176 0.02190 0.02216 Eigenvalues --- 0.02230 0.02237 0.02261 0.02337 0.02400 Eigenvalues --- 0.02485 0.02559 0.02586 0.02652 0.02833 Eigenvalues --- 0.02876 0.03633 0.03941 0.05306 0.05625 Eigenvalues --- 0.05647 0.05868 0.06537 0.06727 0.07367 Eigenvalues --- 0.07512 0.08420 0.09188 0.10067 0.12509 Eigenvalues --- 0.13048 0.13967 0.15641 0.15883 0.15950 Eigenvalues --- 0.15974 0.15994 0.16002 0.16016 0.16085 Eigenvalues --- 0.16538 0.17663 0.19758 0.20306 0.21296 Eigenvalues --- 0.22007 0.22404 0.22865 0.22910 0.23954 Eigenvalues --- 0.24061 0.24232 0.24383 0.24680 0.24994 Eigenvalues --- 0.25157 0.25830 0.26059 0.26739 0.27994 Eigenvalues --- 0.29301 0.29724 0.30681 0.31739 0.32159 Eigenvalues --- 0.33101 0.34103 0.34410 0.34931 0.35052 Eigenvalues --- 0.35156 0.35298 0.35372 0.35428 0.35476 Eigenvalues --- 0.35488 0.35600 0.35652 0.35836 0.35906 Eigenvalues --- 0.36021 0.36180 0.36757 0.40307 0.42259 Eigenvalues --- 0.42763 0.43617 0.43842 0.46044 0.46307 Eigenvalues --- 0.46863 0.47793 0.48154 0.48868 0.49442 Eigenvalues --- 0.50747 0.51154 0.51883 0.53237 0.53557 Eigenvalues --- 0.54276 0.55899 0.57017 0.58801 0.60758 Eigenvalues --- 0.64859 0.67401 1.32699 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-7.19492768D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.97689318D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005426 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.24083 0.00000 0.00000 0.00000 0.00000 3.24083 R3 2.54101 -0.00000 0.00000 -0.00000 -0.00000 2.54101 R4 2.55794 0.00000 0.00000 0.00000 0.00000 2.55794 R5 1.85483 0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60610 -0.00000 0.00000 0.00000 0.00000 2.60610 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49689 -0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56053 0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53144 0.00000 0.00000 0.00000 0.00000 2.53144 R12 2.74701 0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60338 -0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06492 -0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96306 -0.00000 0.00000 -0.00000 -0.00000 2.96306 R22 2.77293 -0.00000 0.00000 0.00000 0.00000 2.77293 R23 2.79377 0.00000 0.00000 0.00000 0.00000 2.79377 R24 2.77556 0.00000 0.00000 0.00000 0.00000 2.77556 R25 2.98648 0.00000 0.00000 -0.00000 -0.00000 2.98648 R26 2.54024 -0.00000 0.00000 -0.00000 -0.00000 2.54024 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73281 -0.00000 0.00000 0.00000 0.00000 2.73281 R29 2.54925 -0.00000 0.00000 -0.00000 -0.00000 2.54925 R30 2.05726 -0.00000 0.00000 -0.00000 -0.00000 2.05726 R31 2.51985 0.00000 0.00000 -0.00000 -0.00000 2.51985 R32 2.79168 -0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 0.00000 0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R41 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R44 2.70927 -0.00000 0.00000 -0.00000 -0.00000 2.70927 R45 2.61590 -0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 0.00000 0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 0.00000 0.00000 0.00000 1.79616 A5 1.90786 0.00000 0.00000 -0.00000 -0.00000 1.90786 A6 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28028 -0.00000 0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A9 1.99789 0.00000 0.00000 0.00000 0.00000 1.99789 A10 2.15941 -0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12589 -0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 -0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21201 0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93105 0.00000 0.00000 0.00000 0.00000 1.93105 A16 1.88965 -0.00000 0.00000 -0.00000 -0.00000 1.88965 A17 1.90190 -0.00000 0.00000 -0.00000 -0.00000 1.90190 A18 1.96151 -0.00000 0.00000 -0.00000 -0.00000 1.96151 A19 1.87389 -0.00000 0.00000 -0.00000 -0.00000 1.87389 A20 1.90506 0.00000 0.00000 0.00000 0.00000 1.90506 A21 1.97114 0.00000 0.00000 0.00000 0.00000 1.97114 A22 2.00505 -0.00000 0.00000 0.00000 0.00000 2.00505 A23 2.00655 0.00000 0.00000 -0.00000 -0.00000 2.00655 A24 2.12704 0.00000 0.00000 -0.00000 -0.00000 2.12704 A25 2.10826 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D41 2.45035 0.00000 0.00000 -0.00000 -0.00000 2.45035 D42 -0.07518 0.00000 0.00000 -0.00000 -0.00000 -0.07518 D43 0.10050 -0.00000 0.00000 0.00000 0.00000 0.10051 D44 2.67380 -0.00000 0.00000 -0.00000 -0.00000 2.67379 D45 -2.36171 -0.00000 0.00000 0.00000 0.00000 -2.36171 D46 0.21158 -0.00000 0.00000 -0.00000 -0.00000 0.21158 D47 -2.85276 0.00000 0.00000 -0.00000 -0.00000 -2.85276 D48 0.30328 -0.00000 0.00000 -0.00000 -0.00000 0.30328 D49 -0.25741 -0.00000 0.00000 -0.00000 -0.00000 -0.25742 D50 2.89862 -0.00000 0.00000 -0.00000 -0.00000 2.89862 D51 2.32168 -0.00000 0.00000 -0.00000 -0.00000 2.32167 D52 -0.80547 -0.00000 0.00000 -0.00000 -0.00000 -0.80548 D53 0.03071 0.00000 0.00000 0.00000 0.00000 0.03071 D54 3.04230 -0.00000 0.00000 0.00000 0.00000 3.04230 D55 -2.52081 0.00000 0.00000 0.00000 0.00000 -2.52081 D56 0.49078 -0.00000 0.00000 0.00000 0.00000 0.49078 D57 1.19138 -0.00000 0.00000 0.00000 0.00000 1.19138 D58 -2.08021 -0.00000 0.00000 0.00000 0.00000 -2.08021 D59 -0.21487 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0.00000 0.00000 0.00000 0.00015 D96 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D98 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14120 -0.00000 0.00000 0.00001 0.00001 3.14121 D100 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D104 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D105 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00012 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 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 0.000054 0.000004 NO Predicted change in Energy=-3.259770D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733009 5.276213 7.319073 2 9 0 -1.124217 7.878390 3.771801 3 9 0 3.834133 9.718475 3.960905 4 8 0 3.139149 5.677428 4.877610 5 1 0 3.376333 5.429709 3.957942 6 7 0 5.318615 7.406524 0.969544 7 7 0 4.495097 6.001976 2.519043 8 7 0 4.997056 7.113106 3.110128 9 7 0 2.016965 7.547546 8.471804 10 7 0 -0.448126 9.374179 15.437723 11 6 0 4.708263 6.228164 1.237139 12 6 0 5.478257 7.936433 2.169354 13 6 0 4.934061 7.260102 4.554959 14 6 0 3.530430 6.987309 5.059258 15 6 0 2.380807 8.044515 4.920493 16 6 0 1.044589 7.520260 4.566450 17 6 0 0.090853 8.347813 4.105451 18 6 0 0.283449 9.778347 4.193794 19 6 0 1.558915 10.217522 4.182578 20 6 0 2.589585 9.395873 4.384300 21 6 0 3.039584 7.615158 6.291354 22 6 0 2.290488 6.927913 7.363242 23 6 0 1.090022 5.482131 8.895554 24 6 0 1.333203 6.743672 9.357344 25 6 0 0.942605 7.293543 10.668629 26 6 0 0.246602 6.522448 11.606401 27 6 0 -0.113213 7.052134 12.832575 28 6 0 0.221105 8.374176 13.142843 29 6 0 0.916125 9.154758 12.215191 30 6 0 1.270812 8.614314 10.991124 31 6 0 -0.149273 8.927525 14.412517 32 1 0 4.413415 5.519008 0.476984 33 1 0 5.925082 8.892327 2.399082 34 1 0 0.837689 6.466675 4.694717 35 1 0 -0.579352 10.398571 4.430586 36 1 0 3.646633 8.420325 6.691221 37 1 0 0.580449 4.667282 9.387233 38 1 0 -0.020330 5.496213 11.383041 39 1 0 -0.652185 6.446692 13.551873 40 1 0 1.175063 10.179318 12.455941 41 1 0 1.809114 9.212581 10.267141 42 1 0 5.278726 8.256722 4.810832 43 1 0 5.595412 6.522629 5.016222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245780 0.000000 3 F 5.951950 5.292156 0.000000 4 O 2.845864 4.923753 4.201597 0.000000 5 H 3.744499 5.126953 4.313132 0.981535 0.000000 6 N 7.596796 7.041689 4.061655 4.797169 4.075632 7 N 5.585352 6.055331 4.040817 2.739848 1.910380 8 N 5.634128 6.204310 2.977274 2.938875 2.485831 9 N 2.562884 5.662730 5.325716 4.204149 5.167985 10 N 9.352174 11.780842 12.254536 11.749489 12.726771 11 C 6.837271 6.570052 4.512791 4.002307 3.132785 12 C 6.900961 6.794400 3.014710 4.231924 3.728377 13 C 4.671496 6.139898 2.757960 2.414678 2.476547 14 C 3.356387 4.910938 2.959373 1.379088 1.913834 15 C 3.719720 3.692192 2.415598 2.485965 2.958849 16 C 3.617541 2.337401 3.602831 2.807140 3.190254 17 C 4.739068 1.344647 3.988954 4.125445 4.396757 18 C 5.669021 2.401965 3.558818 5.043825 5.341555 19 C 5.855292 3.583221 2.339830 4.857228 5.126073 20 C 5.130128 4.058354 1.353602 3.791070 4.065859 21 C 2.869496 4.873877 3.238248 2.400705 3.214716 22 C 1.743802 5.045995 4.663258 2.909004 3.875531 23 C 1.714972 6.074353 7.058861 4.514525 5.441505 24 C 2.543193 6.206834 6.650238 4.946345 5.920677 25 C 3.989221 7.223576 7.696414 6.400979 7.377685 26 C 4.705709 8.068376 9.029872 7.372755 8.335960 27 C 6.079568 9.154369 10.069630 8.703398 9.673072 28 C 6.767535 9.480092 9.958368 9.170687 10.148289 29 C 6.299396 8.779690 8.773015 8.418655 9.386734 30 C 4.984025 7.641753 7.563978 7.034987 8.002536 31 C 8.197073 10.736668 11.212908 10.596758 11.574228 32 H 7.352394 6.862060 5.487149 4.584142 3.633260 33 H 7.406488 7.252933 2.737495 4.923423 4.573389 34 H 3.017622 2.587236 4.482339 2.439893 2.839516 35 H 6.318933 2.661238 4.490210 6.026298 6.368707 36 H 3.733845 5.619406 3.029022 3.327192 4.060500 37 H 2.444684 6.689558 8.096052 5.282428 6.154305 38 H 4.431527 8.051354 9.368697 7.234347 8.165405 39 H 6.775468 9.895574 11.082341 9.497832 10.454985 40 H 7.123142 9.273362 8.913398 9.030822 9.981000 41 H 4.918525 7.250788 6.642683 6.581287 7.521455 42 H 5.267524 6.497723 2.223949 3.351866 3.512623 43 H 4.666351 6.967072 3.798583 2.601308 2.690490 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197846 6.630633 6.149574 0.000000 10 N 15.698891 14.237258 13.664994 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830980 15.431862 12 C 1.321300 2.197955 1.339581 7.200879 14.602697 13 C 3.608950 2.433212 1.453655 4.892213 12.323629 14 C 4.483203 2.890356 2.442525 3.774906 11.368316 15 C 4.964650 3.795939 3.315073 3.604326 10.971919 16 C 5.587304 4.289880 4.231861 4.024680 11.128782 17 C 6.168423 5.236126 5.156162 4.838943 11.391414 18 C 6.432280 5.899470 5.522313 5.126687 11.274950 19 C 5.688641 5.399939 4.754825 5.073070 11.463758 20 C 4.802674 4.316097 3.553936 4.522377 11.463260 21 C 5.793028 4.353299 3.768814 2.409291 9.945569 22 C 7.090697 5.402215 5.044679 1.299104 8.870258 23 C 9.187269 7.247391 7.169111 2.303199 7.766203 24 C 9.310105 7.570340 7.251759 1.377652 6.860300 25 C 10.641169 8.983546 8.579165 2.458619 5.385856 26 C 11.817345 10.044933 9.752044 3.743088 4.826390 27 C 13.052274 11.344968 10.983831 4.878465 3.505831 28 C 13.232920 11.694421 11.182816 5.072183 2.591206 29 C 12.202574 10.805756 10.184524 4.219944 3.506286 30 C 10.875455 9.433795 8.845825 2.835791 4.827462 31 C 14.591941 13.098997 12.550729 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589242 16.196316 33 H 2.149183 3.226975 2.128954 7.345731 14.520886 34 H 5.902451 4.280904 4.497681 4.101872 11.203530 35 H 7.464393 6.980979 6.605620 5.585754 11.055482 36 H 6.046561 4.896465 4.044341 2.566718 9.704545 37 H 10.040476 8.017351 8.055466 3.346268 7.734421 38 H 11.857257 9.960690 9.809668 4.102906 5.626907 39 H 13.960183 12.182595 11.890671 5.843230 3.488302 40 H 12.521770 11.278952 10.552417 4.848543 3.489129 41 H 10.100680 8.806560 8.111326 2.457392 5.644127 42 H 3.934453 3.309116 2.068717 4.954264 12.123381 43 H 4.151324 2.778070 2.083239 5.079054 12.379959 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481926 2.538638 0.000000 14 C 4.070896 3.611982 1.516217 0.000000 15 C 4.720518 4.144231 2.695928 1.567984 0.000000 16 C 5.116282 5.057340 3.898180 2.589653 1.478400 17 C 5.834433 5.739498 4.984159 3.819870 2.449525 18 C 6.397233 5.871715 5.300962 4.368273 2.816590 19 C 5.874435 4.961621 4.502956 3.884548 2.437619 20 C 4.942449 3.921783 3.176037 2.672440 1.468762 21 C 5.500304 4.800128 2.594259 1.467374 1.580378 22 C 6.623023 6.177010 3.871083 2.617122 2.687374 23 C 8.502915 8.397736 6.064535 4.789396 4.902351 24 C 8.808775 8.382801 6.024598 4.833291 4.740813 25 C 10.211182 9.655212 7.301356 6.185116 5.972725 26 C 11.292238 10.882437 8.499368 7.339258 7.181426 27 C 12.584900 12.072730 9.697276 8.585150 8.354998 28 C 12.902936 12.175661 9.859253 8.844172 8.507645 29 C 11.977600 11.100280 8.855094 7.920846 7.522669 30 C 10.613671 9.797231 7.528447 6.552866 6.197525 31 C 14.299399 13.510973 11.215705 10.236606 9.863038 32 H 1.080589 3.137188 4.464567 4.892117 5.500405 33 H 3.150956 1.079889 2.879945 4.054625 4.431499 34 H 5.195487 5.483841 4.174844 2.766731 2.218505 35 H 7.453139 6.918809 6.345327 5.377940 3.813676 36 H 5.973244 4.902681 2.750855 2.174935 2.208852 37 H 9.268185 9.315238 7.001966 5.728550 5.882071 38 H 11.217606 11.003688 8.618585 7.404154 7.350090 39 H 13.432603 13.013968 10.621311 9.482143 9.287238 40 H 12.407927 11.373737 9.223742 8.393307 7.924278 41 H 9.942472 8.981387 6.797536 5.919190 5.502531 42 H 4.148706 2.668296 1.085134 2.174779 2.907747 43 H 3.892970 3.180758 1.092710 2.117057 3.557947 16 17 18 19 20 16 C 0.000000 17 C 1.344238 0.000000 18 C 2.411879 1.446141 0.000000 19 C 2.772564 2.378438 1.349006 0.000000 20 C 2.436824 2.723940 2.345388 1.333446 0.000000 21 C 2.638997 3.742989 4.083556 3.662188 2.647697 22 C 3.118522 4.179439 4.711537 4.633935 3.879997 23 C 4.785099 5.670587 6.419858 6.697457 6.157717 24 C 4.862000 5.630193 6.080583 6.236729 5.774412 25 C 6.107241 6.701662 6.966508 7.141313 6.828259 26 C 7.154951 7.721429 8.096233 8.395766 8.118182 27 C 8.359932 8.825141 9.067421 9.361525 9.174507 28 C 8.658049 9.038369 9.058757 9.245216 9.130478 29 C 7.822488 8.191466 8.070438 8.128070 8.011333 30 C 6.521086 6.991124 6.966603 7.000684 6.782339 31 C 10.017521 10.326147 10.263208 10.451490 10.406047 32 H 5.663721 6.312880 7.000947 6.629904 5.798582 33 H 5.513552 6.102985 5.986155 4.899021 3.914102 34 H 1.081342 2.108004 3.394890 3.853739 3.427199 35 H 3.307615 2.181855 1.088656 2.160202 3.324110 36 H 3.477844 4.397162 4.403677 3.725825 2.718626 37 H 5.620931 6.456256 7.292668 7.671441 7.171160 38 H 7.190044 7.817115 8.373424 8.753939 8.426231 39 H 9.207030 9.664432 9.977423 10.338850 10.161256 40 H 8.326564 8.617459 8.319785 8.282351 8.232013 41 H 5.995525 6.454971 6.287550 6.172067 5.937217 42 H 4.304650 5.236400 5.258220 4.251639 2.951453 43 H 4.680550 5.870347 6.284349 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447337 6.306966 5.211373 4.269111 2.794650 29 C 6.478525 5.512633 4.953627 3.762258 2.420058 30 C 5.120030 4.128586 3.772886 2.484439 1.398628 31 C 8.822947 7.722898 6.621440 5.702782 4.228332 32 H 6.331521 7.342505 9.050891 9.478834 10.911696 33 H 5.010693 6.458489 8.787001 8.609267 9.786041 34 H 2.952389 3.073172 4.322040 4.697057 6.031778 35 H 4.930166 5.374190 6.847929 6.425659 7.132373 36 H 1.084756 2.125567 4.475302 3.907856 4.939755 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307002 4.852672 2.724090 2.737089 2.160561 39 H 8.228584 6.869501 5.064283 4.650165 3.402000 40 H 6.932062 6.144216 5.894671 4.629253 3.402384 41 H 4.457880 3.726132 4.039133 2.673899 2.143534 42 H 2.759947 4.148505 6.475225 6.207031 7.351424 43 H 3.058078 4.073731 6.035760 6.087744 7.361564 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433682 2.452539 3.717616 32 H 11.926154 13.247697 13.643732 12.776354 11.401930 33 H 11.074123 12.194470 12.175066 11.023363 9.775618 34 H 6.937137 8.214117 8.682717 7.986831 6.666685 35 H 8.197490 9.055901 8.980108 8.023940 7.046087 36 H 6.270658 7.329708 7.304779 6.205587 4.916434 37 H 2.911666 4.247242 5.289121 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144392 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631902 9.740246 9.747601 8.640792 7.374771 43 H 8.487652 9.693511 9.917327 8.980478 7.666601 31 32 33 34 35 31 C 0.000000 32 H 15.054407 0.000000 33 H 13.461859 4.166399 0.000000 34 H 10.073009 5.610094 6.085663 0.000000 35 H 10.098905 8.023018 6.978785 4.187789 0.000000 36 H 8.618849 6.900894 4.882271 3.961432 5.184870 37 H 6.628396 9.737022 9.759629 5.032266 7.665583 38 H 4.579111 11.772879 11.295708 6.812611 8.525388 39 H 2.673605 14.052530 13.176734 8.981611 9.940851 40 H 2.673769 13.255219 11.196403 8.610118 8.217808 41 H 4.593547 10.782951 8.885387 6.287731 6.416908 42 H 11.050135 5.198661 2.576492 4.789630 6.248934 43 H 11.272767 4.796775 3.545923 4.768901 7.313932 36 37 38 39 40 36 H 0.000000 37 H 5.545746 0.000000 38 H 6.634020 2.243058 0.000000 39 H 8.333283 4.693602 2.450813 0.000000 40 H 6.514193 6.336645 4.950915 4.297953 0.000000 41 H 4.097725 4.789947 4.289929 4.949505 2.475368 42 H 2.495266 7.476719 8.882248 10.717168 8.887301 43 H 3.194466 6.906367 8.551402 10.578070 9.394695 41 42 43 41 H 0.000000 42 H 6.536297 0.000000 43 H 7.010281 1.774698 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): 0.3202114 0.0637647 0.0616383 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 2859.4093898694 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000032 -0.000032 0.000020 Rot= 1.000000 0.000001 -0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2459. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2831 1701. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2459. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3308 1211. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 A.U. after 4 cycles NFock= 4 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 -0.000000974 0.000000169 -0.000000508 2 9 0.000000608 0.000001911 -0.000000493 3 9 0.000001180 -0.000000158 0.000000732 4 8 -0.000000536 -0.000000030 -0.000000088 5 1 -0.000000376 0.000000108 -0.000000253 6 7 0.000000827 -0.000000199 0.000000523 7 7 0.000000102 -0.000000129 0.000000029 8 7 0.000000394 -0.000000384 0.000000302 9 7 -0.000000264 -0.000000241 -0.000000095 10 7 -0.000000657 -0.000000577 -0.000000100 11 6 0.000000345 0.000000077 0.000000087 12 6 0.000000936 -0.000000404 0.000000667 13 6 0.000000305 -0.000000705 0.000000423 14 6 0.000000126 -0.000000162 0.000000046 15 6 0.000000453 0.000000344 0.000000024 16 6 0.000000366 0.000000850 -0.000000171 17 6 0.000000711 0.000001442 -0.000000148 18 6 0.000001287 0.000001151 0.000000102 19 6 0.000001631 0.000000722 0.000000425 20 6 0.000001251 0.000000420 0.000000347 21 6 0.000000061 -0.000000280 0.000000273 22 6 -0.000000299 -0.000000125 -0.000000121 23 6 -0.000001208 0.000000018 -0.000000533 24 6 -0.000000708 -0.000000159 -0.000000310 25 6 -0.000000736 -0.000000234 -0.000000242 26 6 -0.000001203 -0.000000145 -0.000000430 27 6 -0.000001125 -0.000000180 -0.000000508 28 6 -0.000000697 -0.000000383 -0.000000140 29 6 -0.000000258 -0.000000568 0.000000102 30 6 -0.000000240 -0.000000320 0.000000086 31 6 -0.000000618 -0.000000519 -0.000000170 32 1 0.000000201 0.000000322 -0.000000037 33 1 0.000001247 -0.000000647 0.000000829 34 1 -0.000000100 0.000000934 -0.000000412 35 1 0.000001492 0.000001630 0.000000089 36 1 0.000000383 -0.000000561 0.000000357 37 1 -0.000001583 0.000000155 -0.000000804 38 1 -0.000001541 0.000000006 -0.000000747 39 1 -0.000001503 -0.000000156 -0.000000671 40 1 0.000000141 -0.000000642 0.000000309 41 1 0.000000097 -0.000000486 0.000000254 42 1 0.000000608 -0.000000859 0.000000620 43 1 -0.000000127 -0.000001005 0.000000356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001911 RMS 0.000000652 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 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 25 26 28 39 83 DE= 3.05D-11 DEPred=-3.26D-11 R=-9.35D-01 Trust test=-9.35D-01 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 -1 0 0 -1 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 1 ITU= 0 1 0 Eigenvalues --- 0.00038 0.00190 0.00229 0.00366 0.00797 Eigenvalues --- 0.01224 0.01379 0.01532 0.01645 0.01832 Eigenvalues --- 0.01866 0.01914 0.02011 0.02013 0.02081 Eigenvalues --- 0.02121 0.02163 0.02170 0.02188 0.02216 Eigenvalues --- 0.02231 0.02237 0.02257 0.02332 0.02430 Eigenvalues --- 0.02482 0.02558 0.02575 0.02644 0.02803 Eigenvalues --- 0.02919 0.03674 0.03936 0.05298 0.05615 Eigenvalues --- 0.05630 0.05875 0.06544 0.06724 0.07492 Eigenvalues --- 0.07529 0.08509 0.09174 0.10150 0.12495 Eigenvalues --- 0.13101 0.13983 0.15647 0.15879 0.15951 Eigenvalues --- 0.15971 0.16001 0.16002 0.16017 0.16135 Eigenvalues --- 0.16561 0.17661 0.19931 0.20364 0.21343 Eigenvalues --- 0.22008 0.22399 0.22854 0.22945 0.23952 Eigenvalues --- 0.24096 0.24246 0.24396 0.24679 0.24993 Eigenvalues --- 0.25198 0.25830 0.26115 0.26947 0.28291 Eigenvalues --- 0.29383 0.29806 0.30708 0.31920 0.32165 Eigenvalues --- 0.33112 0.34071 0.34415 0.34922 0.35084 Eigenvalues --- 0.35157 0.35306 0.35385 0.35425 0.35477 Eigenvalues --- 0.35491 0.35597 0.35698 0.35860 0.35915 Eigenvalues --- 0.36023 0.36210 0.36821 0.40329 0.42282 Eigenvalues --- 0.42764 0.43477 0.43847 0.46039 0.46370 Eigenvalues --- 0.46887 0.47850 0.48175 0.48870 0.49720 Eigenvalues --- 0.50895 0.51693 0.51921 0.53209 0.53766 Eigenvalues --- 0.54533 0.55985 0.57171 0.58783 0.60814 Eigenvalues --- 0.64901 0.67733 1.33880 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-2.47537490D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59660 0.40340 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001913 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 -0.00000 -0.00000 -0.00000 3.29531 R2 3.24083 -0.00000 -0.00000 0.00000 0.00000 3.24083 R3 2.54101 0.00000 0.00000 -0.00000 0.00000 2.54101 R4 2.55794 -0.00000 -0.00000 -0.00000 -0.00000 2.55794 R5 1.85483 0.00000 0.00000 -0.00000 0.00000 1.85483 R6 2.60610 0.00000 -0.00000 0.00000 0.00000 2.60610 R7 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R8 2.49689 0.00000 0.00000 -0.00000 0.00000 2.49689 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53144 -0.00000 -0.00000 0.00000 -0.00000 2.53144 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 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0.00000 2.51985 R32 2.79168 -0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 0.00000 -0.00000 0.00000 0.00000 2.04781 R41 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 0.00000 0.00000 -0.00000 0.00000 2.04793 R43 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R44 2.70927 -0.00000 0.00000 -0.00000 -0.00000 2.70927 R45 2.61590 -0.00000 -0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 0.00000 -0.00000 2.04566 A1 1.55364 0.00000 -0.00000 0.00000 0.00000 1.55364 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 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0.00000 -0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 0.00000 0.00000 3.14140 D111 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 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=-1.223458D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732988 5.276219 7.319065 2 9 0 -1.124213 7.878403 3.771787 3 9 0 3.834142 9.718474 3.960911 4 8 0 3.139142 5.677428 4.877610 5 1 0 3.376327 5.429709 3.957942 6 7 0 5.318621 7.406521 0.969549 7 7 0 4.495097 6.001974 2.519045 8 7 0 4.997058 7.113101 3.110132 9 7 0 2.016963 7.547545 8.471805 10 7 0 -0.448117 9.374175 15.437729 11 6 0 4.708265 6.228162 1.237141 12 6 0 5.478263 7.936428 2.169360 13 6 0 4.934060 7.260096 4.554963 14 6 0 3.530427 6.987307 5.059259 15 6 0 2.380807 8.044516 4.920492 16 6 0 1.044589 7.520266 4.566444 17 6 0 0.090857 8.347823 4.105443 18 6 0 0.283456 9.778355 4.193787 19 6 0 1.558925 10.217527 4.182576 20 6 0 2.589591 9.395875 4.384301 21 6 0 3.039580 7.615157 6.291354 22 6 0 2.290480 6.927914 7.363240 23 6 0 1.090004 5.482136 8.895548 24 6 0 1.333196 6.743672 9.357343 25 6 0 0.942604 7.293542 10.668630 26 6 0 0.246632 6.522436 11.606416 27 6 0 -0.113180 7.052122 12.832592 28 6 0 0.221110 8.374174 13.142847 29 6 0 0.916099 9.154766 12.215181 30 6 0 1.270784 8.614324 10.991113 31 6 0 -0.149266 8.927521 14.412521 32 1 0 4.413416 5.519008 0.476985 33 1 0 5.925089 8.892320 2.399089 34 1 0 0.837686 6.466682 4.694709 35 1 0 -0.579343 10.398582 4.430576 36 1 0 3.646630 8.420323 6.691222 37 1 0 0.580422 4.667290 9.387224 38 1 0 -0.020275 5.496192 11.383067 39 1 0 -0.652127 6.446670 13.551900 40 1 0 1.175015 10.179334 12.455921 41 1 0 1.809062 9.212598 10.267119 42 1 0 5.278728 8.256714 4.810838 43 1 0 5.595407 6.522619 5.016226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245774 0.000000 3 F 5.951948 5.292156 0.000000 4 O 2.845864 4.923752 4.201597 0.000000 5 H 3.744499 5.126950 4.313133 0.981535 0.000000 6 N 7.596796 7.041685 4.061656 4.797169 4.075633 7 N 5.585353 6.055328 4.040819 2.739849 1.910382 8 N 5.634129 6.204308 2.977275 2.938875 2.485832 9 N 2.562884 5.662740 5.325715 4.204148 5.167984 10 N 9.352174 11.780859 12.254535 11.749488 12.726771 11 C 6.837272 6.570049 4.512792 4.002309 3.132786 12 C 6.900961 6.794397 3.014710 4.231924 3.728378 13 C 4.671498 6.139898 2.757960 2.414678 2.476547 14 C 3.356388 4.910938 2.959372 1.379088 1.913834 15 C 3.719718 3.692192 2.415598 2.485964 2.958848 16 C 3.617536 2.337401 3.602831 2.807139 3.190252 17 C 4.739063 1.344647 3.988955 4.125445 4.396756 18 C 5.669016 2.401965 3.558818 5.043824 5.341554 19 C 5.855288 3.583222 2.339830 4.857228 5.126072 20 C 5.130125 4.058354 1.353601 3.791069 4.065859 21 C 2.869496 4.873878 3.238246 2.400704 3.214716 22 C 1.743802 5.045998 4.663257 2.909003 3.875531 23 C 1.714972 6.074354 7.058860 4.514525 5.441505 24 C 2.543192 6.206843 6.650237 4.946344 5.920677 25 C 3.989221 7.223589 7.696414 6.400978 7.377684 26 C 4.705708 8.068412 9.029875 7.372753 8.335959 27 C 6.079567 9.154404 10.069633 8.703397 9.673071 28 C 6.767535 9.480108 9.958368 9.170686 10.148288 29 C 6.299396 8.779686 8.773011 8.418655 9.386734 30 C 4.984026 7.641744 7.563974 7.034987 8.002536 31 C 8.197073 10.736685 11.212908 10.596757 11.574227 32 H 7.352395 6.862056 5.487150 4.584144 3.633262 33 H 7.406489 7.252930 2.737495 4.923424 4.573389 34 H 3.017617 2.587236 4.482339 2.439892 2.839514 35 H 6.318928 2.661238 4.490210 6.026298 6.368705 36 H 3.733846 5.619406 3.029019 3.327192 4.060500 37 H 2.444684 6.689556 8.096050 5.282428 6.154305 38 H 4.431527 8.051409 9.368703 7.234344 8.165403 39 H 6.775467 9.895622 11.082346 9.497829 10.454984 40 H 7.123142 9.273344 8.913391 9.030822 9.981000 41 H 4.918525 7.250759 6.642674 6.581288 7.521455 42 H 5.267526 6.497723 2.223949 3.351866 3.512623 43 H 4.666355 6.967071 3.798583 2.601308 2.690490 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197846 6.630633 6.149573 0.000000 10 N 15.698890 14.237258 13.664993 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830980 15.431862 12 C 1.321300 2.197955 1.339581 7.200878 14.602695 13 C 3.608950 2.433212 1.453655 4.892212 12.323626 14 C 4.483202 2.890356 2.442525 3.774905 11.368315 15 C 4.964649 3.795939 3.315072 3.604329 10.971922 16 C 5.587302 4.289879 4.231860 4.024686 11.128791 17 C 6.168419 5.236124 5.156160 4.838951 11.391426 18 C 6.432277 5.899469 5.522312 5.126695 11.274963 19 C 5.688639 5.399938 4.754825 5.073075 11.463766 20 C 4.802672 4.316097 3.553936 4.522379 11.463263 21 C 5.793028 4.353299 3.768814 2.409291 9.945569 22 C 7.090697 5.402215 5.044679 1.299104 8.870258 23 C 9.187270 7.247392 7.169112 2.303199 7.766203 24 C 9.310105 7.570340 7.251759 1.377652 6.860300 25 C 10.641168 8.983546 8.579164 2.458619 5.385855 26 C 11.817344 10.044932 9.752040 3.743088 4.826390 27 C 13.052274 11.344967 10.983828 4.878465 3.505831 28 C 13.232919 11.694421 11.182815 5.072183 2.591206 29 C 12.202574 10.805757 10.184525 4.219944 3.506286 30 C 10.875455 9.433796 8.845827 2.835792 4.827462 31 C 14.591941 13.098997 12.550728 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589243 16.196317 33 H 2.149183 3.226976 2.128954 7.345730 14.520884 34 H 5.902448 4.280902 4.497679 4.101879 11.203539 35 H 7.464390 6.980978 6.605619 5.585763 11.055498 36 H 6.046560 4.896465 4.044341 2.566716 9.704544 37 H 10.040476 8.017353 8.055467 3.346268 7.734421 38 H 11.857256 9.960687 9.809663 4.102906 5.626907 39 H 13.960183 12.182593 11.890666 5.843230 3.488303 40 H 12.521769 11.278954 10.552420 4.848543 3.489128 41 H 10.100680 8.806563 8.111330 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954262 12.123378 43 H 4.151324 2.778070 2.083239 5.079051 12.379954 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070896 3.611981 1.516217 0.000000 15 C 4.720517 4.144230 2.695928 1.567984 0.000000 16 C 5.116280 5.057338 3.898180 2.589653 1.478400 17 C 5.834431 5.739495 4.984159 3.819870 2.449525 18 C 6.397231 5.871713 5.300962 4.368273 2.816590 19 C 5.874434 4.961619 4.502956 3.884548 2.437619 20 C 4.942449 3.921782 3.176037 2.672440 1.468762 21 C 5.500304 4.800128 2.594259 1.467374 1.580378 22 C 6.623023 6.177010 3.871083 2.617122 2.687374 23 C 8.502916 8.397736 6.064536 4.789397 4.902351 24 C 8.808775 8.382800 6.024597 4.833291 4.740815 25 C 10.211182 9.655211 7.301354 6.185116 5.972729 26 C 11.292239 10.882434 8.499360 7.339257 7.181436 27 C 12.584901 12.072727 9.697269 8.585149 8.355007 28 C 12.902937 12.175660 9.859251 8.844172 8.507649 29 C 11.977600 11.100280 8.855097 7.920847 7.522667 30 C 10.613672 9.797232 7.528450 6.552867 6.197522 31 C 14.299399 13.510971 11.215702 10.236605 9.863042 32 H 1.080589 3.137188 4.464567 4.892117 5.500404 33 H 3.150956 1.079889 2.879945 4.054625 4.431498 34 H 5.195484 5.483839 4.174843 2.766731 2.218505 35 H 7.453136 6.918807 6.345328 5.377940 3.813677 36 H 5.973244 4.902680 2.750856 2.174935 2.208852 37 H 9.268186 9.315238 7.001968 5.728550 5.882069 38 H 11.217607 11.003684 8.618573 7.404152 7.350104 39 H 13.432604 13.013965 10.621301 9.482141 9.287250 40 H 12.407927 11.373738 9.223747 8.393307 7.924271 41 H 9.942472 8.981389 6.797545 5.919191 5.502520 42 H 4.148706 2.668296 1.085134 2.174779 2.907748 43 H 3.892970 3.180758 1.092710 2.117057 3.557947 16 17 18 19 20 16 C 0.000000 17 C 1.344238 0.000000 18 C 2.411879 1.446141 0.000000 19 C 2.772564 2.378438 1.349006 0.000000 20 C 2.436824 2.723940 2.345388 1.333446 0.000000 21 C 2.638997 3.742990 4.083556 3.662187 2.647697 22 C 3.118524 4.179441 4.711538 4.633935 3.879997 23 C 4.785100 5.670588 6.419858 6.697457 6.157716 24 C 4.862006 5.630201 6.080589 6.236733 5.774413 25 C 6.107248 6.701672 6.966518 7.141320 6.828262 26 C 7.154971 7.721458 8.096261 8.395786 8.118193 27 C 8.359951 8.825169 9.067449 9.361544 9.174517 28 C 8.658057 9.038381 9.058769 9.245224 9.130482 29 C 7.822486 8.191462 8.070432 8.128065 8.011329 30 C 6.521081 6.991116 6.966594 7.000676 6.782333 31 C 10.017529 10.326160 10.263221 10.451498 10.406051 32 H 5.663719 6.312878 7.000945 6.629903 5.798582 33 H 5.513551 6.102982 5.986152 4.899020 3.914100 34 H 1.081342 2.108004 3.394890 3.853739 3.427199 35 H 3.307615 2.181855 1.088657 2.160202 3.324110 36 H 3.477845 4.397162 4.403678 3.725824 2.718625 37 H 5.620929 6.456253 7.292665 7.671438 7.171158 38 H 7.190074 7.817158 8.373466 8.753968 8.426248 39 H 9.207056 9.664469 9.977461 10.338876 10.161271 40 H 8.326554 8.617443 8.319767 8.282336 8.232004 41 H 5.995507 6.454945 6.287521 6.172043 5.937202 42 H 4.304650 5.236401 5.258221 4.251640 2.951454 43 H 4.680550 5.870347 6.284349 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447337 6.306966 5.211372 4.269111 2.794650 29 C 6.478525 5.512633 4.953627 3.762258 2.420057 30 C 5.120030 4.128586 3.772886 2.484439 1.398628 31 C 8.822947 7.722898 6.621440 5.702782 4.228332 32 H 6.331521 7.342505 9.050892 9.478835 10.911698 33 H 5.010692 6.458488 8.787001 8.609266 9.786039 34 H 2.952390 3.073175 4.322042 4.697064 6.031786 35 H 4.930167 5.374192 6.847929 6.425667 7.132385 36 H 1.084756 2.125567 4.475303 3.907855 4.939754 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228583 6.869501 5.064283 4.650165 3.402000 40 H 6.932062 6.144216 5.894671 4.629252 3.402384 41 H 4.457880 3.726132 4.039133 2.673899 2.143534 42 H 2.759947 4.148505 6.475226 6.207030 7.351422 43 H 3.058079 4.073731 6.035761 6.087742 7.361560 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433682 2.452539 3.717616 32 H 11.926157 13.247699 13.643734 12.776354 11.401930 33 H 11.074119 12.194466 12.175064 11.023363 9.775618 34 H 6.937157 8.214135 8.682726 7.986830 6.666681 35 H 8.197526 9.055936 8.980123 8.023933 7.046076 36 H 6.270654 7.329705 7.304778 6.205589 4.916436 37 H 2.911666 4.247242 5.289121 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631894 9.740239 9.747598 8.640794 7.374775 43 H 8.487639 9.693499 9.917323 8.980483 7.666607 31 32 33 34 35 31 C 0.000000 32 H 15.054408 0.000000 33 H 13.461856 4.166399 0.000000 34 H 10.073017 5.610092 6.085661 0.000000 35 H 10.098921 8.023015 6.978782 4.187789 0.000000 36 H 8.618848 6.900894 4.882270 3.961433 5.184870 37 H 6.628396 9.737023 9.759630 5.032265 7.665580 38 H 4.579111 11.772883 11.295703 6.812641 8.525439 39 H 2.673605 14.052534 13.176728 8.981636 9.940898 40 H 2.673769 13.255218 11.196404 8.610110 8.217786 41 H 4.593547 10.782950 8.885390 6.287717 6.416874 42 H 11.050132 5.198661 2.576492 4.789630 6.248935 43 H 11.272763 4.796775 3.545924 4.768901 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634014 2.243057 0.000000 39 H 8.333278 4.693602 2.450813 0.000000 40 H 6.514196 6.336645 4.950915 4.297953 0.000000 41 H 4.097731 4.789948 4.289929 4.949505 2.475368 42 H 2.495267 7.476721 8.882236 10.717158 8.887307 43 H 3.194467 6.906370 8.551380 10.578052 9.394705 41 42 43 41 H 0.000000 42 H 6.536307 0.000000 43 H 7.010298 1.774698 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): 0.3202112 0.0637646 0.0616383 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 2859.4092950460 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000030 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1120. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2426 2010. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1350. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 1162 218. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000000979 0.000000081 -0.000000505 2 9 0.000000607 0.000001920 -0.000000474 3 9 0.000001405 -0.000000079 0.000000651 4 8 -0.000000445 0.000000018 -0.000000206 5 1 -0.000000394 0.000000061 -0.000000224 6 7 0.000000865 -0.000000145 0.000000461 7 7 0.000000095 -0.000000094 0.000000063 8 7 0.000000391 -0.000000392 0.000000376 9 7 -0.000000318 -0.000000221 -0.000000031 10 7 -0.000000661 -0.000000568 -0.000000068 11 6 0.000000338 0.000000044 0.000000121 12 6 0.000000918 -0.000000441 0.000000630 13 6 0.000000259 -0.000000662 0.000000406 14 6 0.000000020 -0.000000228 0.000000115 15 6 0.000000503 0.000000286 0.000000103 16 6 0.000000366 0.000000887 -0.000000172 17 6 0.000000781 0.000001424 -0.000000189 18 6 0.000001332 0.000001245 0.000000137 19 6 0.000001427 0.000000818 0.000000383 20 6 0.000001056 0.000000231 0.000000436 21 6 0.000000149 -0.000000252 0.000000130 22 6 -0.000000334 -0.000000136 -0.000000107 23 6 -0.000001152 0.000000052 -0.000000561 24 6 -0.000000730 -0.000000130 -0.000000291 25 6 -0.000000722 -0.000000231 -0.000000259 26 6 -0.000001165 -0.000000133 -0.000000516 27 6 -0.000001169 -0.000000257 -0.000000480 28 6 -0.000000689 -0.000000414 -0.000000174 29 6 -0.000000204 -0.000000483 0.000000062 30 6 -0.000000241 -0.000000417 0.000000039 31 6 -0.000000660 -0.000000471 -0.000000067 32 1 0.000000194 0.000000320 -0.000000036 33 1 0.000001244 -0.000000656 0.000000849 34 1 -0.000000096 0.000000974 -0.000000421 35 1 0.000001548 0.000001569 0.000000083 36 1 0.000000368 -0.000000554 0.000000393 37 1 -0.000001568 0.000000168 -0.000000812 38 1 -0.000001568 0.000000037 -0.000000748 39 1 -0.000001535 -0.000000131 -0.000000667 40 1 0.000000161 -0.000000652 0.000000340 41 1 0.000000121 -0.000000501 0.000000262 42 1 0.000000602 -0.000000868 0.000000623 43 1 -0.000000122 -0.000001018 0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001920 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000084 RMS 0.000000015 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 25 26 28 39 84 DE= -1.36D-11 DEPred=-1.22D-11 R= 1.12D+00 Trust test= 1.12D+00 RLast= 7.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 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= 1 0 1 0 Eigenvalues --- 0.00060 0.00163 0.00256 0.00326 0.00814 Eigenvalues --- 0.01125 0.01369 0.01523 0.01650 0.01832 Eigenvalues --- 0.01871 0.01932 0.02009 0.02020 0.02074 Eigenvalues --- 0.02121 0.02163 0.02171 0.02192 0.02217 Eigenvalues --- 0.02231 0.02238 0.02258 0.02339 0.02399 Eigenvalues --- 0.02488 0.02559 0.02574 0.02642 0.02803 Eigenvalues --- 0.02939 0.03607 0.04010 0.05313 0.05595 Eigenvalues --- 0.05642 0.05876 0.06532 0.06726 0.07416 Eigenvalues --- 0.07522 0.08377 0.09156 0.10031 0.12410 Eigenvalues --- 0.12995 0.14116 0.15633 0.15882 0.15942 Eigenvalues --- 0.15964 0.15998 0.16002 0.16017 0.16104 Eigenvalues --- 0.16553 0.17571 0.19859 0.20313 0.21233 Eigenvalues --- 0.22010 0.22403 0.22836 0.22938 0.23989 Eigenvalues --- 0.24015 0.24255 0.24371 0.24709 0.24994 Eigenvalues --- 0.25153 0.25819 0.26112 0.26559 0.28021 Eigenvalues --- 0.29211 0.29771 0.30492 0.31771 0.32233 Eigenvalues --- 0.33101 0.34121 0.34385 0.34924 0.35043 Eigenvalues --- 0.35179 0.35306 0.35390 0.35440 0.35474 Eigenvalues --- 0.35483 0.35600 0.35634 0.35857 0.35896 Eigenvalues --- 0.36018 0.36185 0.36835 0.40310 0.42258 Eigenvalues --- 0.42759 0.43367 0.43840 0.46019 0.46256 Eigenvalues --- 0.46871 0.47764 0.48157 0.48848 0.49268 Eigenvalues --- 0.50896 0.51141 0.51850 0.53236 0.53569 Eigenvalues --- 0.54243 0.56040 0.57116 0.58875 0.60794 Eigenvalues --- 0.64872 0.67674 1.31079 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-3.29708994D-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: 0.81631 0.18369 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001400 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.24083 -0.00000 -0.00000 -0.00000 -0.00000 3.24083 R3 2.54101 0.00000 -0.00000 0.00000 0.00000 2.54101 R4 2.55794 0.00000 0.00000 0.00000 0.00000 2.55794 R5 1.85483 0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60610 -0.00000 -0.00000 -0.00000 -0.00000 2.60610 R7 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49689 0.00000 -0.00000 0.00000 0.00000 2.49689 R9 2.56053 0.00000 -0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 -0.00000 0.00000 0.00000 2.49263 R11 2.53144 -0.00000 0.00000 -0.00000 -0.00000 2.53144 R12 2.74701 0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 0.00000 -0.00000 -0.00000 -0.00000 2.45495 R14 2.60338 -0.00000 -0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 -0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R20 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96306 0.00000 0.00000 0.00000 0.00000 2.96306 R22 2.77293 -0.00000 -0.00000 -0.00000 -0.00000 2.77293 R23 2.79377 -0.00000 0.00000 -0.00000 -0.00000 2.79377 R24 2.77556 0.00000 -0.00000 -0.00000 -0.00000 2.77556 R25 2.98648 -0.00000 -0.00000 0.00000 0.00000 2.98648 R26 2.54024 0.00000 -0.00000 0.00000 0.00000 2.54024 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73281 -0.00000 0.00000 -0.00000 -0.00000 2.73281 R29 2.54925 -0.00000 -0.00000 0.00000 0.00000 2.54925 R30 2.05726 -0.00000 -0.00000 0.00000 0.00000 2.05726 R31 2.51985 0.00000 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-0.00000 0.00000 0.00000 -0.00026 D110 3.14140 0.00000 -0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 0.00000 0.00000 3.14148 D112 -0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00005 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 0.000014 0.000004 NO Predicted change in Energy=-1.839607D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733016 5.276208 7.319076 2 9 0 -1.124212 7.878415 3.771809 3 9 0 3.834150 9.718472 3.960918 4 8 0 3.139142 5.677426 4.877607 5 1 0 3.376323 5.429708 3.957938 6 7 0 5.318603 7.406525 0.969540 7 7 0 4.495087 6.001974 2.519036 8 7 0 4.997053 7.113099 3.110124 9 7 0 2.016968 7.547542 8.471805 10 7 0 -0.448148 9.374184 15.437713 11 6 0 4.708248 6.228166 1.237132 12 6 0 5.478253 7.936428 2.169352 13 6 0 4.934063 7.260089 4.554956 14 6 0 3.530431 6.987304 5.059258 15 6 0 2.380813 8.044516 4.920498 16 6 0 1.044593 7.520271 4.566457 17 6 0 0.090861 8.347830 4.105459 18 6 0 0.283465 9.778362 4.193802 19 6 0 1.558935 10.217531 4.182587 20 6 0 2.589599 9.395875 4.384309 21 6 0 3.039591 7.615152 6.291357 22 6 0 2.290493 6.927908 7.363244 23 6 0 1.090027 5.482127 8.895556 24 6 0 1.333207 6.743668 9.357345 25 6 0 0.942606 7.293540 10.668629 26 6 0 0.246634 6.522435 11.606415 27 6 0 -0.113186 7.052123 12.832587 28 6 0 0.221095 8.374178 13.142838 29 6 0 0.916084 9.154771 12.215172 30 6 0 1.270777 8.614325 10.991108 31 6 0 -0.149289 8.927529 14.412509 32 1 0 4.413393 5.519015 0.476976 33 1 0 5.925083 8.892319 2.399082 34 1 0 0.837686 6.466687 4.694724 35 1 0 -0.579332 10.398591 4.430593 36 1 0 3.646646 8.420315 6.691224 37 1 0 0.580453 4.667278 9.387235 38 1 0 -0.020267 5.496188 11.383068 39 1 0 -0.652133 6.446671 13.551895 40 1 0 1.174993 10.179341 12.455909 41 1 0 1.809054 9.212600 10.267114 42 1 0 5.278736 8.256705 4.810833 43 1 0 5.595410 6.522609 5.016214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245792 0.000000 3 F 5.951950 5.292157 0.000000 4 O 2.845862 4.923751 4.201597 0.000000 5 H 3.744498 5.126950 4.313133 0.981535 0.000000 6 N 7.596794 7.041680 4.061655 4.797168 4.075632 7 N 5.585351 6.055327 4.040819 2.739849 1.910382 8 N 5.634126 6.204306 2.977275 2.938875 2.485832 9 N 2.562884 5.662724 5.325710 4.204148 5.167984 10 N 9.352174 11.780819 12.254527 11.749489 12.726771 11 C 6.837270 6.570045 4.512792 4.002308 3.132785 12 C 6.900958 6.794393 3.014708 4.231924 3.728377 13 C 4.671493 6.139898 2.757959 2.414678 2.476546 14 C 3.356386 4.910938 2.959371 1.379088 1.913834 15 C 3.719724 3.692192 2.415597 2.485965 2.958849 16 C 3.617548 2.337401 3.602832 2.807139 3.190253 17 C 4.739079 1.344647 3.988956 4.125444 4.396755 18 C 5.669032 2.401965 3.558818 5.043824 5.341553 19 C 5.855300 3.583222 2.339830 4.857228 5.126073 20 C 5.130131 4.058354 1.353602 3.791069 4.065859 21 C 2.869496 4.873878 3.238244 2.400704 3.214716 22 C 1.743802 5.045996 4.663255 2.909003 3.875531 23 C 1.714972 6.074359 7.058859 4.514524 5.441504 24 C 2.543193 6.206832 6.650233 4.946344 5.920676 25 C 3.989221 7.223568 7.696409 6.400978 7.377684 26 C 4.705708 8.068392 9.029870 7.372753 8.335959 27 C 6.079567 9.154377 10.069627 8.703397 9.673070 28 C 6.767535 9.480075 9.958361 9.170687 10.148288 29 C 6.299396 8.779651 8.773003 8.418656 9.386735 30 C 4.984026 7.641715 7.563967 7.034988 8.002536 31 C 8.197073 10.736648 11.212900 10.596758 11.574227 32 H 7.352395 6.862052 5.487150 4.584143 3.633261 33 H 7.406485 7.252926 2.737492 4.923423 4.573389 34 H 3.017628 2.587236 4.482340 2.439893 2.839516 35 H 6.318947 2.661237 4.490209 6.026298 6.368705 36 H 3.733844 5.619406 3.029016 3.327192 4.060500 37 H 2.444684 6.689565 8.096050 5.282426 6.154304 38 H 4.431527 8.051395 9.368700 7.234344 8.165403 39 H 6.775467 9.895596 11.082340 9.497830 10.454984 40 H 7.123143 9.273306 8.913383 9.030824 9.981001 41 H 4.918526 7.250730 6.642667 6.581289 7.521456 42 H 5.267521 6.497724 2.223948 3.351865 3.512623 43 H 4.666345 6.967070 3.798583 2.601307 2.690488 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197844 6.630634 6.149574 0.000000 10 N 15.698889 14.237260 13.664998 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830979 15.431861 12 C 1.321300 2.197955 1.339581 7.200877 14.602697 13 C 3.608950 2.433212 1.453655 4.892216 12.323636 14 C 4.483201 2.890356 2.442524 3.774906 11.368317 15 C 4.964646 3.795939 3.315072 3.604323 10.971912 16 C 5.587299 4.289879 4.231859 4.024674 11.128768 17 C 6.168414 5.236123 5.156158 4.838938 11.391396 18 C 6.432269 5.899466 5.522309 5.126685 11.274935 19 C 5.688632 5.399936 4.754822 5.073069 11.463746 20 C 4.802668 4.316097 3.553934 4.522374 11.463251 21 C 5.793026 4.353299 3.768813 2.409291 9.945569 22 C 7.090695 5.402215 5.044679 1.299104 8.870258 23 C 9.187268 7.247391 7.169110 2.303199 7.766203 24 C 9.310103 7.570341 7.251759 1.377652 6.860300 25 C 10.641167 8.983547 8.579166 2.458619 5.385856 26 C 11.817343 10.044933 9.752042 3.743088 4.826390 27 C 13.052272 11.344968 10.983831 4.878465 3.505831 28 C 13.232918 11.694422 11.182819 5.072183 2.591206 29 C 12.202572 10.805759 10.184529 4.219944 3.506286 30 C 10.875453 9.433798 8.845830 2.835792 4.827462 31 C 14.591939 13.098999 12.550732 6.472171 1.157524 32 H 2.150516 2.099985 3.132928 8.589241 16.196314 33 H 2.149183 3.226976 2.128954 7.345730 14.520887 34 H 5.902449 4.280905 4.497681 4.101865 11.203514 35 H 7.464381 6.980975 6.605616 5.585753 11.055465 36 H 6.046559 4.896465 4.044340 2.566720 9.704549 37 H 10.040474 8.017351 8.055465 3.346268 7.734421 38 H 11.857254 9.960688 9.809664 4.102906 5.626907 39 H 13.960181 12.182594 11.890669 5.843230 3.488302 40 H 12.521768 11.278956 10.552425 4.848543 3.489129 41 H 10.100678 8.806565 8.111334 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954266 12.123388 43 H 4.151324 2.778069 2.083239 5.079059 12.379973 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070895 3.611980 1.516217 0.000000 15 C 4.720515 4.144227 2.695929 1.567984 0.000000 16 C 5.116278 5.057335 3.898180 2.589653 1.478400 17 C 5.834427 5.739491 4.984158 3.819870 2.449524 18 C 6.397225 5.871707 5.300961 4.368273 2.816589 19 C 5.874429 4.961613 4.502956 3.884549 2.437620 20 C 4.942446 3.921778 3.176038 2.672440 1.468761 21 C 5.500303 4.800126 2.594259 1.467374 1.580378 22 C 6.623022 6.177008 3.871083 2.617121 2.687373 23 C 8.502915 8.397734 6.064534 4.789396 4.902352 24 C 8.808774 8.382799 6.024599 4.833291 4.740812 25 C 10.211181 9.655211 7.301359 6.185116 5.972722 26 C 11.292237 10.882434 8.499365 7.339257 7.181430 27 C 12.584900 12.072728 9.697275 8.585149 8.355000 28 C 12.902935 12.175661 9.859259 8.844173 8.507640 29 C 11.977599 11.100281 8.855105 7.920848 7.522657 30 C 10.613671 9.797233 7.528457 6.552868 6.197513 31 C 14.299398 13.510973 11.215711 10.236607 9.863032 32 H 1.080589 3.137188 4.464567 4.892117 5.500403 33 H 3.150956 1.079889 2.879946 4.054624 4.431496 34 H 5.195486 5.483840 4.174844 2.766731 2.218504 35 H 7.453129 6.918800 6.345328 5.377941 3.813677 36 H 5.973243 4.902678 2.750856 2.174935 2.208851 37 H 9.268184 9.315236 7.001965 5.728549 5.882072 38 H 11.217605 11.003684 8.618576 7.404152 7.350100 39 H 13.432603 13.013965 10.621306 9.482142 9.287243 40 H 12.407926 11.373740 9.223757 8.393309 7.924260 41 H 9.942471 8.981390 6.797553 5.919193 5.502511 42 H 4.148706 2.668296 1.085134 2.174779 2.907749 43 H 3.892970 3.180759 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446140 0.000000 19 C 2.772565 2.378439 1.349006 0.000000 20 C 2.436824 2.723939 2.345387 1.333447 0.000000 21 C 2.638996 3.742990 4.083558 3.662190 2.647697 22 C 3.118522 4.179440 4.711540 4.633937 3.879997 23 C 4.785102 5.670592 6.419865 6.697463 6.157718 24 C 4.861997 5.630192 6.080584 6.236730 5.774410 25 C 6.107234 6.701656 6.966504 7.141311 6.828255 26 C 7.154958 7.721442 8.096249 8.395778 8.118187 27 C 8.359935 8.825148 9.067431 9.361533 9.174509 28 C 8.658038 9.038356 9.058745 9.245208 9.130471 29 C 7.822465 8.191434 8.070406 8.128047 8.011317 30 C 6.521062 6.991093 6.966572 7.000661 6.782323 31 C 10.017508 10.326132 10.263194 10.451480 10.406039 32 H 5.663717 6.312873 7.000938 6.629898 5.798579 33 H 5.513548 6.102977 5.986146 4.899013 3.914096 34 H 1.081342 2.108004 3.394889 3.853741 3.427200 35 H 3.307615 2.181855 1.088657 2.160202 3.324109 36 H 3.477843 4.397162 4.403679 3.725826 2.718625 37 H 5.620933 6.456262 7.292676 7.671447 7.171162 38 H 7.190065 7.817148 8.373459 8.753964 8.426244 39 H 9.207041 9.664450 9.977445 10.338865 10.161263 40 H 8.326531 8.617412 8.319736 8.282314 8.231990 41 H 5.995487 6.454921 6.287497 6.172026 5.937190 42 H 4.304651 5.236401 5.258221 4.251641 2.951455 43 H 4.680550 5.870346 6.284349 5.535388 4.205932 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365237 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447337 6.306966 5.211373 4.269112 2.794650 29 C 6.478526 5.512634 4.953627 3.762258 2.420057 30 C 5.120030 4.128586 3.772886 2.484439 1.398628 31 C 8.822947 7.722898 6.621440 5.702782 4.228332 32 H 6.331520 7.342504 9.050890 9.478833 10.911695 33 H 5.010691 6.458487 8.786999 8.609265 9.786040 34 H 2.952388 3.073170 4.322040 4.697052 6.031769 35 H 4.930170 5.374195 6.847939 6.425663 7.132371 36 H 1.084756 2.125568 4.475302 3.907857 4.939757 37 H 4.931712 3.482991 1.079533 2.208829 2.944551 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228584 6.869501 5.064283 4.650165 3.402000 40 H 6.932063 6.144216 5.894671 4.629253 3.402384 41 H 4.457881 3.726132 4.039133 2.673899 2.143534 42 H 2.759947 4.148505 6.475224 6.207032 7.351427 43 H 3.058079 4.073732 6.035758 6.087747 7.361570 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433682 2.452539 3.717616 32 H 11.926154 13.247696 13.643731 12.776351 11.401928 33 H 11.074119 12.194467 12.175066 11.023365 9.775620 34 H 6.937141 8.214116 8.682704 7.986807 6.666661 35 H 8.197513 9.055917 8.980097 8.023903 7.046052 36 H 6.270657 7.329708 7.304783 6.205594 4.916441 37 H 2.911666 4.247242 5.289121 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631899 9.740245 9.747607 8.640804 7.374783 43 H 8.487647 9.693510 9.917338 8.980499 7.666622 31 32 33 34 35 31 C 0.000000 32 H 15.054405 0.000000 33 H 13.461859 4.166399 0.000000 34 H 10.072994 5.610094 6.085660 0.000000 35 H 10.098891 8.023008 6.978775 4.187789 0.000000 36 H 8.618853 6.900893 4.882268 3.961430 5.184873 37 H 6.628396 9.737022 9.759627 5.032266 7.665594 38 H 4.579111 11.772880 11.295703 6.812628 8.525433 39 H 2.673605 14.052531 13.176729 8.981617 9.940881 40 H 2.673769 13.255215 11.196408 8.610086 8.217750 41 H 4.593547 10.782947 8.885392 6.287696 6.416847 42 H 11.050142 5.198662 2.576492 4.789631 6.248937 43 H 11.272780 4.796775 3.545926 4.768901 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545746 0.000000 38 H 6.634017 2.243057 0.000000 39 H 8.333282 4.693602 2.450813 0.000000 40 H 6.514202 6.336645 4.950915 4.297953 0.000000 41 H 4.097737 4.789948 4.289929 4.949505 2.475368 42 H 2.495267 7.476717 8.882239 10.717164 8.887318 43 H 3.194469 6.906365 8.551386 10.578063 9.394724 41 42 43 41 H 0.000000 42 H 6.536316 0.000000 43 H 7.010313 1.774698 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): 0.3202118 0.0637647 0.0616383 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 2859.4096669185 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000014 -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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1762 1300. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 605. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3308 1211. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 A.U. after 3 cycles NFock= 3 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 -0.000001013 0.000000149 -0.000000524 2 9 0.000000562 0.000001906 -0.000000493 3 9 0.000001284 -0.000000141 0.000000684 4 8 -0.000000441 -0.000000017 -0.000000188 5 1 -0.000000393 0.000000085 -0.000000218 6 7 0.000000895 -0.000000153 0.000000549 7 7 -0.000000021 -0.000000204 0.000000044 8 7 0.000000434 -0.000000367 0.000000377 9 7 -0.000000143 -0.000000281 -0.000000057 10 7 -0.000000605 -0.000000582 -0.000000105 11 6 0.000000419 0.000000102 0.000000145 12 6 0.000000910 -0.000000406 0.000000458 13 6 0.000000222 -0.000000660 0.000000429 14 6 0.000000013 -0.000000162 0.000000087 15 6 0.000000465 0.000000286 0.000000169 16 6 0.000000364 0.000000897 -0.000000186 17 6 0.000000827 0.000001256 -0.000000168 18 6 0.000001262 0.000001367 0.000000076 19 6 0.000001536 0.000000711 0.000000402 20 6 0.000001242 0.000000334 0.000000427 21 6 0.000000079 -0.000000229 0.000000167 22 6 -0.000000357 -0.000000101 -0.000000142 23 6 -0.000001208 0.000000037 -0.000000594 24 6 -0.000000755 -0.000000128 -0.000000257 25 6 -0.000000735 -0.000000220 -0.000000235 26 6 -0.000001185 -0.000000121 -0.000000518 27 6 -0.000001184 -0.000000282 -0.000000494 28 6 -0.000000641 -0.000000427 -0.000000237 29 6 -0.000000164 -0.000000478 0.000000042 30 6 -0.000000250 -0.000000413 0.000000049 31 6 -0.000000745 -0.000000444 0.000000043 32 1 0.000000211 0.000000319 -0.000000014 33 1 0.000001236 -0.000000663 0.000000860 34 1 -0.000000088 0.000000978 -0.000000438 35 1 0.000001507 0.000001585 0.000000112 36 1 0.000000380 -0.000000583 0.000000386 37 1 -0.000001596 0.000000164 -0.000000800 38 1 -0.000001560 0.000000030 -0.000000747 39 1 -0.000001525 -0.000000133 -0.000000656 40 1 0.000000161 -0.000000654 0.000000347 41 1 0.000000111 -0.000000493 0.000000257 42 1 0.000000602 -0.000000843 0.000000619 43 1 -0.000000114 -0.000001025 0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001906 RMS 0.000000654 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 0.000000037 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 25 26 28 39 85 DE= -3.87D-11 DEPred=-1.84D-12 R= 2.10D+01 Trust test= 2.10D+01 RLast= 4.18D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 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 1 0 1 0 Eigenvalues --- 0.00048 0.00195 0.00318 0.00402 0.00852 Eigenvalues --- 0.01166 0.01314 0.01532 0.01650 0.01832 Eigenvalues --- 0.01869 0.01928 0.02008 0.02021 0.02086 Eigenvalues --- 0.02121 0.02163 0.02171 0.02190 0.02216 Eigenvalues --- 0.02232 0.02238 0.02261 0.02337 0.02404 Eigenvalues --- 0.02480 0.02559 0.02566 0.02640 0.02805 Eigenvalues --- 0.02963 0.03597 0.03953 0.05285 0.05606 Eigenvalues --- 0.05633 0.05863 0.06543 0.06733 0.07400 Eigenvalues --- 0.07533 0.08441 0.09157 0.10098 0.12399 Eigenvalues --- 0.12950 0.14010 0.15631 0.15881 0.15943 Eigenvalues --- 0.15964 0.15995 0.16002 0.16017 0.16088 Eigenvalues --- 0.16543 0.17613 0.19658 0.20316 0.21267 Eigenvalues --- 0.22004 0.22378 0.22856 0.22907 0.23948 Eigenvalues --- 0.24079 0.24266 0.24347 0.24713 0.24992 Eigenvalues --- 0.25148 0.25822 0.26090 0.26489 0.28077 Eigenvalues --- 0.29286 0.29718 0.30621 0.31740 0.32157 Eigenvalues --- 0.33085 0.34138 0.34394 0.34920 0.35005 Eigenvalues --- 0.35141 0.35306 0.35375 0.35434 0.35475 Eigenvalues --- 0.35490 0.35599 0.35649 0.35847 0.35916 Eigenvalues --- 0.36020 0.36188 0.36815 0.40291 0.42246 Eigenvalues --- 0.42760 0.43390 0.43642 0.46030 0.46285 Eigenvalues --- 0.46885 0.47866 0.48214 0.48899 0.49238 Eigenvalues --- 0.50734 0.51171 0.51898 0.53226 0.53679 Eigenvalues --- 0.54171 0.55978 0.57150 0.58814 0.60750 Eigenvalues --- 0.64867 0.67477 1.29624 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-2.45941824D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.83332597D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002414 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.24083 0.00000 0.00000 0.00000 0.00000 3.24083 R3 2.54101 0.00000 0.00000 -0.00000 -0.00000 2.54101 R4 2.55794 -0.00000 0.00000 -0.00000 -0.00000 2.55794 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60610 -0.00000 0.00000 0.00000 0.00000 2.60610 R7 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49689 -0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53144 0.00000 0.00000 0.00000 0.00000 2.53144 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 -0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60338 0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 -0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 0.00000 0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96306 -0.00000 0.00000 -0.00000 -0.00000 2.96306 R22 2.77293 -0.00000 0.00000 0.00000 0.00000 2.77293 R23 2.79377 -0.00000 0.00000 0.00000 0.00000 2.79377 R24 2.77556 -0.00000 0.00000 0.00000 0.00000 2.77556 R25 2.98648 0.00000 0.00000 -0.00000 -0.00000 2.98648 R26 2.54024 -0.00000 0.00000 -0.00000 -0.00000 2.54024 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73281 0.00000 0.00000 0.00000 0.00000 2.73281 R29 2.54925 0.00000 0.00000 -0.00000 -0.00000 2.54925 R30 2.05726 0.00000 0.00000 0.00000 0.00000 2.05726 R31 2.51985 0.00000 0.00000 -0.00000 -0.00000 2.51985 R32 2.79168 -0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 0.00000 0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 -0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 -0.00000 0.00000 0.00000 0.00000 2.04781 R41 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70927 0.00000 0.00000 0.00000 0.00000 2.70927 R45 2.61590 -0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 0.00000 0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 0.00000 -0.00000 -0.00000 1.79616 A5 1.90786 -0.00000 0.00000 -0.00000 -0.00000 1.90786 A6 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28028 -0.00000 0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A9 1.99789 0.00000 0.00000 0.00000 0.00000 1.99789 A10 2.15941 -0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12589 -0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 -0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21201 0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93105 0.00000 0.00000 0.00000 0.00000 1.93105 A16 1.88965 -0.00000 0.00000 -0.00000 -0.00000 1.88965 A17 1.90190 -0.00000 0.00000 -0.00000 -0.00000 1.90190 A18 1.96151 -0.00000 0.00000 -0.00000 -0.00000 1.96151 A19 1.87389 -0.00000 0.00000 0.00000 0.00000 1.87389 A20 1.90506 0.00000 0.00000 0.00000 0.00000 1.90506 A21 1.97114 0.00000 0.00000 0.00000 0.00000 1.97114 A22 2.00505 -0.00000 0.00000 0.00000 0.00000 2.00505 A23 2.00654 0.00000 0.00000 -0.00000 -0.00000 2.00654 A24 2.12704 -0.00000 0.00000 0.00000 0.00000 2.12704 A25 2.10826 -0.00000 0.00000 -0.00000 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A63 2.07288 -0.00000 0.00000 0.00000 0.00000 2.07288 A64 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A65 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A66 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A67 2.09399 -0.00000 0.00000 -0.00000 -0.00000 2.09399 A68 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A70 2.09018 -0.00000 0.00000 -0.00000 -0.00000 2.09018 A71 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A72 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07645 0.00000 0.00000 -0.00000 -0.00000 2.07645 A75 2.09791 -0.00000 0.00000 0.00000 0.00000 2.09791 A76 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00920 0.00000 0.00000 0.00000 0.00000 0.00921 D2 3.12518 0.00000 0.00000 0.00000 0.00000 3.12518 D3 -0.00784 -0.00000 0.00000 -0.00000 -0.00000 -0.00784 D4 3.14003 0.00000 0.00000 -0.00000 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-0.00000 0.00014 D96 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D100 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D101 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D104 0.00019 0.00000 0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 0.00000 0.00000 0.00000 3.14148 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 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 0.000024 0.000004 NO Predicted change in Energy=-8.266587D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732964 5.276226 7.319057 2 9 0 -1.124211 7.878405 3.771766 3 9 0 3.834143 9.718474 3.960912 4 8 0 3.139138 5.677429 4.877611 5 1 0 3.376325 5.429709 3.957943 6 7 0 5.318632 7.406518 0.969556 7 7 0 4.495101 6.001972 2.519050 8 7 0 4.997061 7.113100 3.110138 9 7 0 2.016958 7.547546 8.471805 10 7 0 -0.448096 9.374167 15.437741 11 6 0 4.708275 6.228160 1.237147 12 6 0 5.478270 7.936425 2.169368 13 6 0 4.934058 7.260095 4.554969 14 6 0 3.530422 6.987309 5.059260 15 6 0 2.380804 8.044518 4.920488 16 6 0 1.044587 7.520268 4.566434 17 6 0 0.090857 8.347824 4.105427 18 6 0 0.283457 9.778357 4.193771 19 6 0 1.558925 10.217528 4.182566 20 6 0 2.589590 9.395875 4.384297 21 6 0 3.039571 7.615160 6.291353 22 6 0 2.290469 6.927917 7.363237 23 6 0 1.089984 5.482142 8.895542 24 6 0 1.333188 6.743675 9.357341 25 6 0 0.942602 7.293542 10.668632 26 6 0 0.246647 6.522430 11.606426 27 6 0 -0.113160 7.052114 12.832603 28 6 0 0.221120 8.374170 13.142854 29 6 0 0.916093 9.154768 12.215181 30 6 0 1.270772 8.614327 10.991110 31 6 0 -0.149249 8.927516 14.412531 32 1 0 4.413428 5.519005 0.476990 33 1 0 5.925097 8.892317 2.399098 34 1 0 0.837683 6.466684 4.694699 35 1 0 -0.579344 10.398584 4.430556 36 1 0 3.646620 8.420325 6.691223 37 1 0 0.580396 4.667299 9.387215 38 1 0 -0.020251 5.496182 11.383081 39 1 0 -0.652093 6.446658 13.551918 40 1 0 1.175001 10.179339 12.455917 41 1 0 1.809037 9.212606 10.267110 42 1 0 5.278725 8.256714 4.810844 43 1 0 5.595403 6.522619 5.016235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245766 0.000000 3 F 5.951946 5.292156 0.000000 4 O 2.845865 4.923752 4.201597 0.000000 5 H 3.744500 5.126948 4.313133 0.981535 0.000000 6 N 7.596797 7.041682 4.061657 4.797169 4.075633 7 N 5.585354 6.055325 4.040819 2.739849 1.910382 8 N 5.634131 6.204306 2.977275 2.938875 2.485832 9 N 2.562884 5.662754 5.325716 4.204148 5.167984 10 N 9.352174 11.780891 12.254539 11.749488 12.726771 11 C 6.837272 6.570046 4.512793 4.002309 3.132786 12 C 6.900962 6.794395 3.014711 4.231925 3.728378 13 C 4.671501 6.139897 2.757960 2.414678 2.476547 14 C 3.356389 4.910938 2.959372 1.379088 1.913834 15 C 3.719714 3.692192 2.415598 2.485964 2.958848 16 C 3.617530 2.337401 3.602831 2.807139 3.190251 17 C 4.739056 1.344647 3.988954 4.125444 4.396754 18 C 5.669010 2.401965 3.558818 5.043824 5.341553 19 C 5.855283 3.583221 2.339830 4.857228 5.126071 20 C 5.130121 4.058354 1.353601 3.791069 4.065858 21 C 2.869496 4.873879 3.238246 2.400704 3.214716 22 C 1.743802 5.046001 4.663256 2.909003 3.875531 23 C 1.714972 6.074357 7.058859 4.514525 5.441506 24 C 2.543192 6.206857 6.650238 4.946344 5.920677 25 C 3.989221 7.223610 7.696416 6.400978 7.377684 26 C 4.705708 8.068445 9.029879 7.372753 8.335959 27 C 6.079567 9.154439 10.069637 8.703396 9.673070 28 C 6.767535 9.480136 9.958371 9.170686 10.148288 29 C 6.299396 8.779704 8.773012 8.418655 9.386734 30 C 4.984026 7.641757 7.563974 7.034986 8.002536 31 C 8.197073 10.736716 11.212911 10.596757 11.574227 32 H 7.352395 6.862052 5.487150 4.584144 3.633262 33 H 7.406490 7.252929 2.737496 4.923424 4.573390 34 H 3.017611 2.587236 4.482339 2.439892 2.839512 35 H 6.318921 2.661238 4.490210 6.026298 6.368704 36 H 3.733847 5.619407 3.029019 3.327192 4.060500 37 H 2.444684 6.689555 8.096049 5.282428 6.154305 38 H 4.431527 8.051448 9.368708 7.234343 8.165403 39 H 6.775467 9.895664 11.082351 9.497829 10.454984 40 H 7.123143 9.273357 8.913391 9.030822 9.981000 41 H 4.918525 7.250761 6.642672 6.581288 7.521455 42 H 5.267529 6.497723 2.223949 3.351865 3.512623 43 H 4.666360 6.967070 3.798583 2.601307 2.690491 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197846 6.630632 6.149571 0.000000 10 N 15.698890 14.237256 13.664990 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830980 15.431863 12 C 1.321300 2.197955 1.339581 7.200877 14.602693 13 C 3.608950 2.433212 1.453655 4.892209 12.323620 14 C 4.483203 2.890356 2.442525 3.774905 11.368314 15 C 4.964649 3.795938 3.315073 3.604334 10.971930 16 C 5.587301 4.289877 4.231859 4.024695 11.128807 17 C 6.168418 5.236122 5.156159 4.838963 11.391452 18 C 6.432276 5.899467 5.522311 5.126707 11.274990 19 C 5.688638 5.399937 4.754824 5.073083 11.463785 20 C 4.802673 4.316097 3.553935 4.522384 11.463273 21 C 5.793028 4.353299 3.768814 2.409290 9.945569 22 C 7.090697 5.402215 5.044679 1.299104 8.870258 23 C 9.187270 7.247392 7.169112 2.303199 7.766203 24 C 9.310105 7.570340 7.251757 1.377652 6.860300 25 C 10.641169 8.983545 8.579162 2.458619 5.385856 26 C 11.817345 10.044931 9.752037 3.743088 4.826390 27 C 13.052274 11.344966 10.983825 4.878465 3.505831 28 C 13.232919 11.694419 11.182812 5.072183 2.591206 29 C 12.202573 10.805756 10.184523 4.219944 3.506286 30 C 10.875455 9.433795 8.845825 2.835791 4.827462 31 C 14.591941 13.098996 12.550725 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589244 16.196319 33 H 2.149183 3.226976 2.128954 7.345729 14.520880 34 H 5.902447 4.280901 4.497678 4.101888 11.203555 35 H 7.464388 6.980976 6.605618 5.585777 11.055532 36 H 6.046560 4.896466 4.044341 2.566713 9.704540 37 H 10.040477 8.017353 8.055468 3.346268 7.734421 38 H 11.857257 9.960686 9.809659 4.102906 5.626907 39 H 13.960183 12.182591 11.890662 5.843230 3.488302 40 H 12.521769 11.278953 10.552418 4.848543 3.489129 41 H 10.100679 8.806563 8.111330 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954258 12.123370 43 H 4.151324 2.778070 2.083239 5.079045 12.379943 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070896 3.611981 1.516217 0.000000 15 C 4.720517 4.144230 2.695928 1.567984 0.000000 16 C 5.116279 5.057337 3.898179 2.589653 1.478400 17 C 5.834428 5.739494 4.984158 3.819870 2.449525 18 C 6.397229 5.871712 5.300962 4.368273 2.816590 19 C 5.874432 4.961619 4.502956 3.884548 2.437619 20 C 4.942449 3.921782 3.176037 2.672440 1.468762 21 C 5.500304 4.800128 2.594259 1.467374 1.580378 22 C 6.623023 6.177010 3.871082 2.617121 2.687375 23 C 8.502916 8.397737 6.064536 4.789397 4.902350 24 C 8.808776 8.382799 6.024594 4.833291 4.740818 25 C 10.211182 9.655210 7.301350 6.185115 5.972734 26 C 11.292239 10.882432 8.499354 7.339256 7.181444 27 C 12.584902 12.072725 9.697262 8.585148 8.355016 28 C 12.902937 12.175658 9.859245 8.844171 8.507656 29 C 11.977600 11.100278 8.855093 7.920846 7.522671 30 C 10.613671 9.797231 7.528447 6.552866 6.197524 31 C 14.299399 13.510969 11.215696 10.236605 9.863049 32 H 1.080589 3.137188 4.464567 4.892117 5.500404 33 H 3.150956 1.079889 2.879945 4.054625 4.431499 34 H 5.195483 5.483839 4.174843 2.766731 2.218505 35 H 7.453134 6.918806 6.345328 5.377941 3.813677 36 H 5.973244 4.902680 2.750856 2.174935 2.208852 37 H 9.268186 9.315239 7.001969 5.728551 5.882068 38 H 11.217608 11.003682 8.618566 7.404151 7.350115 39 H 13.432605 13.013962 10.621293 9.482140 9.287261 40 H 12.407927 11.373736 9.223745 8.393307 7.924274 41 H 9.942472 8.981389 6.797545 5.919191 5.502519 42 H 4.148706 2.668296 1.085134 2.174779 2.907748 43 H 3.892970 3.180758 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344238 0.000000 18 C 2.411880 1.446141 0.000000 19 C 2.772564 2.378438 1.349006 0.000000 20 C 2.436824 2.723940 2.345388 1.333446 0.000000 21 C 2.638998 3.742991 4.083557 3.662188 2.647696 22 C 3.118526 4.179444 4.711541 4.633936 3.879997 23 C 4.785101 5.670590 6.419860 6.697457 6.157716 24 C 4.862014 5.630211 6.080599 6.236739 5.774417 25 C 6.107260 6.701689 6.966535 7.141331 6.828268 26 C 7.154989 7.721484 8.096287 8.395804 8.118203 27 C 8.359970 8.825196 9.067477 9.361563 9.174528 28 C 8.658072 9.038404 9.058792 9.245239 9.130491 29 C 7.822495 8.191476 8.070447 8.128075 8.011334 30 C 6.521088 6.991126 6.966604 7.000683 6.782336 31 C 10.017545 10.326184 10.263247 10.451516 10.406060 32 H 5.663717 6.312875 7.000943 6.629901 5.798582 33 H 5.513551 6.102982 5.986152 4.899020 3.914101 34 H 1.081342 2.108004 3.394890 3.853739 3.427199 35 H 3.307615 2.181855 1.088657 2.160202 3.324110 36 H 3.477845 4.397163 4.403679 3.725825 2.718624 37 H 5.620928 6.456252 7.292664 7.671437 7.171157 38 H 7.190095 7.817189 8.373496 8.753989 8.426260 39 H 9.207078 9.664502 9.977494 10.338899 10.161283 40 H 8.326560 8.617453 8.319777 8.282342 8.232006 41 H 5.995507 6.454946 6.287521 6.172042 5.937200 42 H 4.304650 5.236400 5.258221 4.251640 2.951454 43 H 4.680550 5.870346 6.284349 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365237 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283178 5.975518 4.405998 3.776838 2.419854 28 C 7.447337 6.306966 5.211373 4.269112 2.794650 29 C 6.478525 5.512633 4.953627 3.762258 2.420058 30 C 5.120029 4.128586 3.772886 2.484439 1.398628 31 C 8.822947 7.722899 6.621440 5.702782 4.228332 32 H 6.331521 7.342506 9.050892 9.478836 10.911699 33 H 5.010693 6.458488 8.787001 8.609265 9.786037 34 H 2.952391 3.073178 4.322044 4.697072 6.031797 35 H 4.930168 5.374195 6.847931 6.425679 7.132405 36 H 1.084756 2.125567 4.475302 3.907853 4.939751 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228583 6.869501 5.064283 4.650165 3.402000 40 H 6.932062 6.144216 5.894671 4.629253 3.402384 41 H 4.457880 3.726132 4.039133 2.673899 2.143534 42 H 2.759947 4.148504 6.475226 6.207027 7.351417 43 H 3.058079 4.073730 6.035761 6.087737 7.361553 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433683 2.452539 3.717616 32 H 11.926159 13.247702 13.643735 12.776355 11.401930 33 H 11.074116 12.194463 12.175061 11.023361 9.775617 34 H 6.937175 8.214154 8.682740 7.986839 6.666688 35 H 8.197557 9.055970 8.980152 8.023952 7.046089 36 H 6.270650 7.329700 7.304774 6.205586 4.916434 37 H 2.911666 4.247242 5.289121 5.314835 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144392 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631887 9.740231 9.747592 8.640790 7.374772 43 H 8.487626 9.693486 9.917312 8.980477 7.666603 31 32 33 34 35 31 C 0.000000 32 H 15.054410 0.000000 33 H 13.461853 4.166399 0.000000 34 H 10.073033 5.610090 6.085661 0.000000 35 H 10.098953 8.023013 6.978783 4.187789 0.000000 36 H 8.618844 6.900894 4.882270 3.961433 5.184872 37 H 6.628396 9.737024 9.759630 5.032265 7.665579 38 H 4.579111 11.772886 11.295700 6.812663 8.525475 39 H 2.673605 14.052536 13.176725 8.981657 9.940939 40 H 2.673769 13.255218 11.196403 8.610116 8.217799 41 H 4.593547 10.782949 8.885390 6.287718 6.416875 42 H 11.050125 5.198661 2.576492 4.789630 6.248936 43 H 11.272752 4.796775 3.545924 4.768901 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634010 2.243057 0.000000 39 H 8.333273 4.693602 2.450813 0.000000 40 H 6.514194 6.336645 4.950915 4.297953 0.000000 41 H 4.097730 4.789948 4.289929 4.949505 2.475368 42 H 2.495267 7.476721 8.882228 10.717149 8.887304 43 H 3.194468 6.906371 8.551366 10.578037 9.394701 41 42 43 41 H 0.000000 42 H 6.536306 0.000000 43 H 7.010298 1.774698 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): 0.3202108 0.0637646 0.0616382 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 2859.4090018673 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000036 0.000019 -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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2271. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2831 1701. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 210. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 2097 1818. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000000894 -0.000000009 -0.000000439 2 9 0.000000665 0.000001933 -0.000000430 3 9 0.000001370 -0.000000132 0.000000668 4 8 -0.000000504 -0.000000006 -0.000000203 5 1 -0.000000392 0.000000079 -0.000000213 6 7 0.000000826 -0.000000077 0.000000329 7 7 0.000000184 0.000000011 0.000000082 8 7 0.000000412 -0.000000440 0.000000248 9 7 -0.000000510 -0.000000173 -0.000000029 10 7 -0.000000765 -0.000000470 0.000000060 11 6 0.000000227 -0.000000057 0.000000200 12 6 0.000000918 -0.000000468 0.000000879 13 6 0.000000318 -0.000000673 0.000000332 14 6 0.000000097 -0.000000245 0.000000056 15 6 0.000000605 0.000000332 0.000000012 16 6 0.000000328 0.000000856 -0.000000192 17 6 0.000000639 0.000001568 -0.000000210 18 6 0.000001369 0.000001111 0.000000202 19 6 0.000001468 0.000000822 0.000000392 20 6 0.000001024 0.000000343 0.000000359 21 6 0.000000158 -0.000000295 0.000000177 22 6 -0.000000346 -0.000000125 -0.000000047 23 6 -0.000001103 0.000000059 -0.000000511 24 6 -0.000000698 -0.000000139 -0.000000372 25 6 -0.000000707 -0.000000244 -0.000000267 26 6 -0.000001197 -0.000000135 -0.000000479 27 6 -0.000001182 -0.000000103 -0.000000461 28 6 -0.000000732 -0.000000357 -0.000000108 29 6 -0.000000267 -0.000000560 0.000000172 30 6 -0.000000198 -0.000000391 0.000000093 31 6 -0.000000505 -0.000000676 -0.000000442 32 1 0.000000173 0.000000331 -0.000000069 33 1 0.000001262 -0.000000644 0.000000827 34 1 -0.000000103 0.000000912 -0.000000399 35 1 0.000001552 0.000001578 0.000000086 36 1 0.000000400 -0.000000535 0.000000386 37 1 -0.000001537 0.000000158 -0.000000818 38 1 -0.000001579 0.000000033 -0.000000752 39 1 -0.000001554 -0.000000129 -0.000000707 40 1 0.000000168 -0.000000667 0.000000317 41 1 0.000000152 -0.000000507 0.000000279 42 1 0.000000608 -0.000000869 0.000000630 43 1 -0.000000146 -0.000001000 0.000000362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001933 RMS 0.000000656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000393 RMS 0.000000087 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 25 26 28 39 86 DE= 8.09D-11 DEPred=-8.27D-12 R=-9.79D+00 Trust test=-9.79D+00 RLast= 8.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 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 1 0 1 0 Eigenvalues --- 0.00082 0.00154 0.00229 0.00374 0.00854 Eigenvalues --- 0.01147 0.01393 0.01531 0.01658 0.01833 Eigenvalues --- 0.01872 0.01934 0.02011 0.02020 0.02109 Eigenvalues --- 0.02120 0.02170 0.02180 0.02192 0.02220 Eigenvalues --- 0.02233 0.02243 0.02261 0.02333 0.02379 Eigenvalues --- 0.02483 0.02561 0.02582 0.02654 0.02830 Eigenvalues --- 0.03280 0.03804 0.04073 0.05306 0.05602 Eigenvalues --- 0.05750 0.05912 0.06544 0.06738 0.07475 Eigenvalues --- 0.07582 0.08225 0.09164 0.10048 0.12438 Eigenvalues --- 0.12980 0.14137 0.15514 0.15883 0.15944 Eigenvalues --- 0.15972 0.15996 0.16002 0.16016 0.16066 Eigenvalues --- 0.16536 0.17640 0.19169 0.20325 0.21335 Eigenvalues --- 0.22015 0.22413 0.22908 0.22983 0.23801 Eigenvalues --- 0.23995 0.24148 0.24303 0.24640 0.24996 Eigenvalues --- 0.25156 0.25821 0.25973 0.26371 0.27739 Eigenvalues --- 0.29271 0.29715 0.30379 0.31632 0.32270 Eigenvalues --- 0.33129 0.34114 0.34356 0.34921 0.34976 Eigenvalues --- 0.35146 0.35296 0.35362 0.35427 0.35474 Eigenvalues --- 0.35482 0.35603 0.35614 0.35855 0.35906 Eigenvalues --- 0.36015 0.36189 0.36727 0.40369 0.42281 Eigenvalues --- 0.42755 0.43258 0.43991 0.45863 0.46053 Eigenvalues --- 0.46890 0.47559 0.48164 0.48539 0.48933 Eigenvalues --- 0.50356 0.51081 0.51848 0.53302 0.53517 Eigenvalues --- 0.54246 0.55866 0.57036 0.58821 0.60835 Eigenvalues --- 0.64880 0.67349 1.30086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-1.64502433D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32302 0.67698 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002503 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.24083 -0.00000 -0.00000 -0.00000 -0.00000 3.24083 R3 2.54101 -0.00000 0.00000 -0.00000 0.00000 2.54101 R4 2.55794 0.00000 0.00000 0.00000 0.00000 2.55794 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60610 0.00000 -0.00000 -0.00000 -0.00000 2.60610 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49689 0.00000 0.00000 -0.00000 0.00000 2.49689 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 -0.00000 -0.00000 2.49263 R11 2.53144 -0.00000 -0.00000 -0.00000 -0.00000 2.53144 R12 2.74701 -0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 0.00000 -0.00000 -0.00000 -0.00000 2.45495 R14 2.60338 -0.00000 -0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R18 2.86523 0.00000 0.00000 -0.00000 0.00000 2.86523 R19 2.05061 -0.00000 -0.00000 0.00000 0.00000 2.05061 R20 2.06492 -0.00000 -0.00000 0.00000 0.00000 2.06492 R21 2.96306 0.00000 0.00000 -0.00000 0.00000 2.96306 R22 2.77293 0.00000 -0.00000 0.00000 -0.00000 2.77293 R23 2.79377 0.00000 -0.00000 0.00000 -0.00000 2.79377 R24 2.77556 0.00000 -0.00000 0.00000 -0.00000 2.77556 R25 2.98648 -0.00000 0.00000 -0.00000 0.00000 2.98648 R26 2.54024 0.00000 0.00000 -0.00000 -0.00000 2.54024 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73281 -0.00000 -0.00000 0.00000 -0.00000 2.73281 R29 2.54925 -0.00000 0.00000 -0.00000 0.00000 2.54925 R30 2.05726 -0.00000 -0.00000 0.00000 0.00000 2.05726 R31 2.51985 -0.00000 0.00000 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-0.00022 D109 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 -0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.524203D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733001 5.276214 7.319070 2 9 0 -1.124215 7.878392 3.771793 3 9 0 3.834136 9.718476 3.960911 4 8 0 3.139146 5.677428 4.877609 5 1 0 3.376332 5.429709 3.957942 6 7 0 5.318617 7.406524 0.969547 7 7 0 4.495100 6.001975 2.519044 8 7 0 4.997057 7.113105 3.110130 9 7 0 2.016963 7.547545 8.471804 10 7 0 -0.448120 9.374177 15.437727 11 6 0 4.708266 6.228163 1.237140 12 6 0 5.478258 7.936433 2.169357 13 6 0 4.934060 7.260100 4.554961 14 6 0 3.530428 6.987309 5.059258 15 6 0 2.380806 8.044516 4.920493 16 6 0 1.044589 7.520262 4.566448 17 6 0 0.090854 8.347815 4.105446 18 6 0 0.283451 9.778349 4.193788 19 6 0 1.558918 10.217524 4.182575 20 6 0 2.589586 9.395874 4.384301 21 6 0 3.039581 7.615157 6.291355 22 6 0 2.290484 6.927913 7.363241 23 6 0 1.090015 5.482133 8.895552 24 6 0 1.333200 6.743672 9.357343 25 6 0 0.942604 7.293542 10.668630 26 6 0 0.246609 6.522445 11.606406 27 6 0 -0.113203 7.052131 12.832581 28 6 0 0.221108 8.374176 13.142845 29 6 0 0.916120 9.154760 12.215189 30 6 0 1.270805 8.614317 10.991121 31 6 0 -0.149267 8.927524 14.412520 32 1 0 4.413420 5.519007 0.476985 33 1 0 5.925080 8.892327 2.399085 34 1 0 0.837688 6.466677 4.694714 35 1 0 -0.579350 10.398573 4.430578 36 1 0 3.646631 8.420324 6.691222 37 1 0 0.580439 4.667284 9.387230 38 1 0 -0.020316 5.496207 11.383048 39 1 0 -0.652168 6.446686 13.551882 40 1 0 1.175052 10.179322 12.455936 41 1 0 1.809100 9.212585 10.267135 42 1 0 5.278726 8.256719 4.810835 43 1 0 5.595410 6.522626 5.016224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245778 0.000000 3 F 5.951949 5.292157 0.000000 4 O 2.845865 4.923751 4.201597 0.000000 5 H 3.744501 5.126952 4.313134 0.981535 0.000000 6 N 7.596796 7.041685 4.061658 4.797168 4.075632 7 N 5.585353 6.055330 4.040821 2.739849 1.910381 8 N 5.634129 6.204308 2.977276 2.938875 2.485831 9 N 2.562884 5.662735 5.325713 4.204149 5.167985 10 N 9.352174 11.780853 12.254533 11.749490 12.726772 11 C 6.837272 6.570051 4.512795 4.002307 3.132785 12 C 6.900961 6.794396 3.014710 4.231923 3.728376 13 C 4.671497 6.139897 2.757960 2.414678 2.476546 14 C 3.356388 4.910937 2.959372 1.379088 1.913834 15 C 3.719720 3.692192 2.415598 2.485965 2.958850 16 C 3.617539 2.337401 3.602832 2.807139 3.190254 17 C 4.739067 1.344647 3.988955 4.125444 4.396757 18 C 5.669021 2.401965 3.558818 5.043824 5.341555 19 C 5.855292 3.583222 2.339830 4.857228 5.126073 20 C 5.130127 4.058354 1.353602 3.791070 4.065860 21 C 2.869496 4.873878 3.238246 2.400705 3.214717 22 C 1.743802 5.045997 4.663256 2.909004 3.875532 23 C 1.714972 6.074355 7.058859 4.514526 5.441506 24 C 2.543193 6.206839 6.650236 4.946346 5.920678 25 C 3.989221 7.223583 7.696412 6.400979 7.377685 26 C 4.705709 8.068390 9.029871 7.372756 8.335961 27 C 6.079568 9.154383 10.069629 8.703399 9.673073 28 C 6.767536 9.480101 9.958365 9.170688 10.148289 29 C 6.299396 8.779694 8.773011 8.418656 9.386735 30 C 4.984025 7.641754 7.563974 7.034987 8.002536 31 C 8.197074 10.736679 11.212905 10.596759 11.574229 32 H 7.352396 6.862059 5.487153 4.584143 3.633261 33 H 7.406487 7.252927 2.737493 4.923422 4.573388 34 H 3.017620 2.587236 4.482340 2.439892 2.839516 35 H 6.318933 2.661238 4.490209 6.026298 6.368707 36 H 3.733845 5.619407 3.029019 3.327192 4.060500 37 H 2.444684 6.689559 8.096050 5.282429 6.154306 38 H 4.431527 8.051373 9.368697 7.234347 8.165406 39 H 6.775468 9.895592 11.082340 9.497832 10.454986 40 H 7.123143 9.273362 8.913393 9.030822 9.981000 41 H 4.918525 7.250784 6.642677 6.581287 7.521455 42 H 5.267525 6.497722 2.223948 3.351865 3.512623 43 H 4.666353 6.967070 3.798583 2.601308 2.690489 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197846 6.630633 6.149573 0.000000 10 N 15.698890 14.237258 13.664993 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830980 15.431863 12 C 1.321300 2.197955 1.339581 7.200877 14.602695 13 C 3.608950 2.433212 1.453655 4.892212 12.323627 14 C 4.483202 2.890357 2.442525 3.774905 11.368315 15 C 4.964649 3.795941 3.315073 3.604327 10.971920 16 C 5.587303 4.289881 4.231860 4.024682 11.128787 17 C 6.168419 5.236126 5.156160 4.838948 11.391422 18 C 6.432276 5.899470 5.522311 5.126693 11.274960 19 C 5.688638 5.399940 4.754824 5.073074 11.463764 20 C 4.802673 4.316099 3.553936 4.522378 11.463261 21 C 5.793028 4.353299 3.768814 2.409290 9.945569 22 C 7.090697 5.402216 5.044679 1.299104 8.870258 23 C 9.187270 7.247392 7.169111 2.303199 7.766203 24 C 9.310105 7.570341 7.251759 1.377652 6.860300 25 C 10.641168 8.983547 8.579164 2.458619 5.385856 26 C 11.817345 10.044934 9.752043 3.743088 4.826390 27 C 13.052274 11.344969 10.983830 4.878465 3.505831 28 C 13.232919 11.694421 11.182815 5.072183 2.591206 29 C 12.202573 10.805757 10.184523 4.219944 3.506286 30 C 10.875454 9.433795 8.845825 2.835791 4.827462 31 C 14.591941 13.098998 12.550728 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589244 16.196317 33 H 2.149183 3.226975 2.128954 7.345729 14.520883 34 H 5.902450 4.280905 4.497680 4.101874 11.203534 35 H 7.464389 6.980979 6.605618 5.585760 11.055494 36 H 6.046561 4.896466 4.044340 2.566717 9.704544 37 H 10.040476 8.017353 8.055466 3.346268 7.734422 38 H 11.857257 9.960690 9.809667 4.102906 5.626907 39 H 13.960183 12.182595 11.890670 5.843230 3.488302 40 H 12.521768 11.278952 10.552417 4.848543 3.489129 41 H 10.100679 8.806561 8.111325 2.457392 5.644128 42 H 3.934453 3.309116 2.068717 4.954262 12.123378 43 H 4.151323 2.778068 2.083239 5.079053 12.379957 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481926 2.538638 0.000000 14 C 4.070896 3.611981 1.516217 0.000000 15 C 4.720519 4.144230 2.695928 1.567984 0.000000 16 C 5.116282 5.057337 3.898179 2.589652 1.478400 17 C 5.834432 5.739494 4.984158 3.819870 2.449525 18 C 6.397232 5.871711 5.300961 4.368273 2.816590 19 C 5.874434 4.961617 4.502956 3.884549 2.437619 20 C 4.942451 3.921781 3.176037 2.672440 1.468762 21 C 5.500304 4.800127 2.594259 1.467374 1.580378 22 C 6.623023 6.177009 3.871083 2.617122 2.687374 23 C 8.502916 8.397736 6.064535 4.789397 4.902351 24 C 8.808776 8.382800 6.024597 4.833291 4.740814 25 C 10.211182 9.655211 7.301355 6.185116 5.972726 26 C 11.292239 10.882435 8.499365 7.339258 7.181429 27 C 12.584901 12.072728 9.697274 8.585150 8.355001 28 C 12.902937 12.175660 9.859252 8.844172 8.507646 29 C 11.977600 11.100278 8.855093 7.920846 7.522668 30 C 10.613671 9.797230 7.528446 6.552866 6.197524 31 C 14.299399 13.510971 11.215703 10.236605 9.863039 32 H 1.080589 3.137188 4.464567 4.892117 5.500407 33 H 3.150956 1.079889 2.879945 4.054624 4.431497 34 H 5.195487 5.483840 4.174843 2.766731 2.218505 35 H 7.453137 6.918805 6.345327 5.377940 3.813676 36 H 5.973244 4.902680 2.750855 2.174935 2.208852 37 H 9.268186 9.315237 7.001967 5.728550 5.882070 38 H 11.217607 11.003687 8.618581 7.404153 7.350094 39 H 13.432605 13.013967 10.621307 9.482143 9.287242 40 H 12.407927 11.373735 9.223742 8.393306 7.924276 41 H 9.942472 8.981386 6.797537 5.919189 5.502528 42 H 4.148706 2.668296 1.085134 2.174779 2.907747 43 H 3.892968 3.180758 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344238 0.000000 18 C 2.411879 1.446141 0.000000 19 C 2.772564 2.378438 1.349006 0.000000 20 C 2.436824 2.723940 2.345388 1.333446 0.000000 21 C 2.638997 3.742990 4.083557 3.662189 2.647697 22 C 3.118523 4.179441 4.711539 4.633936 3.879997 23 C 4.785100 5.670589 6.419860 6.697459 6.157716 24 C 4.862003 5.630198 6.080588 6.236732 5.774412 25 C 6.107244 6.701668 6.966515 7.141318 6.828260 26 C 7.154958 7.721440 8.096245 8.395774 8.118185 27 C 8.359939 8.825153 9.067433 9.361533 9.174510 28 C 8.658053 9.038377 9.058765 9.245221 9.130480 29 C 7.822489 8.191469 8.070441 8.128072 8.011332 30 C 6.521086 6.991125 6.966605 7.000685 6.782337 31 C 10.017525 10.326156 10.263218 10.451496 10.406048 32 H 5.663722 6.312880 7.000947 6.629905 5.798584 33 H 5.513549 6.102979 5.986148 4.899016 3.914098 34 H 1.081342 2.108004 3.394889 3.853740 3.427199 35 H 3.307614 2.181855 1.088657 2.160202 3.324109 36 H 3.477844 4.397163 4.403679 3.725827 2.718626 37 H 5.620931 6.456257 7.292669 7.671442 7.171160 38 H 7.190053 7.817130 8.373439 8.753949 8.426236 39 H 9.207039 9.664446 9.977439 10.338860 10.161260 40 H 8.326563 8.617458 8.319786 8.282350 8.232010 41 H 5.995520 6.454967 6.287546 6.172063 5.937212 42 H 4.304650 5.236400 5.258220 4.251639 2.951453 43 H 4.680550 5.870346 6.284349 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864287 3.588322 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023626 2.507569 1.399437 27 C 7.283179 5.975518 4.405999 3.776838 2.419854 28 C 7.447337 6.306966 5.211373 4.269112 2.794650 29 C 6.478525 5.512633 4.953627 3.762258 2.420058 30 C 5.120029 4.128585 3.772886 2.484439 1.398628 31 C 8.822947 7.722898 6.621440 5.702782 4.228332 32 H 6.331522 7.342506 9.050892 9.478835 10.911698 33 H 5.010691 6.458487 8.787000 8.609265 9.786038 34 H 2.952389 3.073173 4.322040 4.697059 6.031781 35 H 4.930168 5.374193 6.847931 6.425665 7.132381 36 H 1.084757 2.125567 4.475302 3.907855 4.939754 37 H 4.931712 3.482991 1.079533 2.208829 2.944551 38 H 6.307002 4.852672 2.724091 2.737089 2.160561 39 H 8.228584 6.869501 5.064284 4.650165 3.402000 40 H 6.932061 6.144216 5.894671 4.629252 3.402384 41 H 4.457879 3.726131 4.039133 2.673898 2.143534 42 H 2.759947 4.148504 6.475225 6.207030 7.351422 43 H 3.058078 4.073731 6.035760 6.087743 7.361563 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433683 2.452539 3.717616 32 H 11.926156 13.247699 13.643734 12.776355 11.401931 33 H 11.074120 12.194467 12.175063 11.023359 9.775615 34 H 6.937144 8.214123 8.682721 7.986832 6.666685 35 H 8.197505 9.055917 8.980119 8.023944 7.046090 36 H 6.270656 7.329707 7.304778 6.205587 4.916434 37 H 2.911667 4.247243 5.289121 5.314835 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397529 39 H 2.144392 1.083716 2.155258 3.402930 3.867032 40 H 3.867357 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631899 9.740243 9.747599 8.640791 7.374770 43 H 8.487648 9.693507 9.917325 8.980478 7.666602 31 32 33 34 35 31 C 0.000000 32 H 15.054409 0.000000 33 H 13.461855 4.166399 0.000000 34 H 10.073013 5.610096 6.085659 0.000000 35 H 10.098917 8.023017 6.978778 4.187788 0.000000 36 H 8.618848 6.900894 4.882269 3.961431 5.184872 37 H 6.628397 9.737024 9.759628 5.032266 7.665585 38 H 4.579111 11.772882 11.295706 6.812620 8.525407 39 H 2.673605 14.052533 13.176730 8.981619 9.940870 40 H 2.673769 13.255219 11.196400 8.610117 8.217809 41 H 4.593548 10.782951 8.885385 6.287727 6.416904 42 H 11.050133 5.198662 2.576492 4.789629 6.248935 43 H 11.272765 4.796774 3.545925 4.768901 7.313932 36 37 38 39 40 36 H 0.000000 37 H 5.545746 0.000000 38 H 6.634018 2.243058 0.000000 39 H 8.333281 4.693603 2.450813 0.000000 40 H 6.514193 6.336645 4.950914 4.297953 0.000000 41 H 4.097725 4.789947 4.289929 4.949505 2.475368 42 H 2.495266 7.476719 8.882244 10.717164 8.887300 43 H 3.194467 6.906368 8.551396 10.578065 9.394696 41 42 43 41 H 0.000000 42 H 6.536297 0.000000 43 H 7.010285 1.774698 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): 0.3202112 0.0637646 0.0616383 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 2859.4092776751 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000042 -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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 3323 3216. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2809. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1031 316. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 A.U. after 4 cycles NFock= 4 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 -0.000000935 0.000000231 -0.000000482 2 9 0.000000575 0.000001933 -0.000000508 3 9 0.000001303 -0.000000137 0.000000686 4 8 -0.000000565 0.000000013 -0.000000013 5 1 -0.000000371 0.000000134 -0.000000274 6 7 0.000000815 -0.000000249 0.000000601 7 7 0.000000072 -0.000000153 0.000000009 8 7 0.000000409 -0.000000390 0.000000297 9 7 -0.000000249 -0.000000205 -0.000000059 10 7 -0.000000769 -0.000000356 0.000000346 11 6 0.000000364 0.000000096 -0.000000014 12 6 0.000000931 -0.000000309 0.000000632 13 6 0.000000355 -0.000000705 0.000000482 14 6 0.000000186 -0.000000187 0.000000051 15 6 0.000000400 0.000000228 0.000000078 16 6 0.000000417 0.000000800 -0.000000179 17 6 0.000000794 0.000001524 -0.000000134 18 6 0.000001235 0.000001181 0.000000144 19 6 0.000001459 0.000000779 0.000000434 20 6 0.000001259 0.000000288 0.000000376 21 6 0.000000034 -0.000000259 0.000000155 22 6 -0.000000296 -0.000000125 -0.000000193 23 6 -0.000001302 -0.000000042 -0.000000461 24 6 -0.000000682 -0.000000204 -0.000000337 25 6 -0.000000751 -0.000000287 -0.000000248 26 6 -0.000001242 -0.000000181 -0.000000360 27 6 -0.000001149 -0.000000295 -0.000000562 28 6 -0.000000646 -0.000000316 -0.000000190 29 6 -0.000000224 -0.000000571 0.000000043 30 6 -0.000000218 -0.000000187 0.000000135 31 6 -0.000000527 -0.000000770 -0.000000610 32 1 0.000000194 0.000000310 -0.000000013 33 1 0.000001265 -0.000000673 0.000000827 34 1 -0.000000092 0.000000992 -0.000000405 35 1 0.000001524 0.000001589 0.000000051 36 1 0.000000382 -0.000000585 0.000000351 37 1 -0.000001577 0.000000169 -0.000000808 38 1 -0.000001547 0.000000037 -0.000000737 39 1 -0.000001514 -0.000000160 -0.000000679 40 1 0.000000159 -0.000000630 0.000000308 41 1 0.000000091 -0.000000496 0.000000291 42 1 0.000000617 -0.000000872 0.000000611 43 1 -0.000000180 -0.000000957 0.000000356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001933 RMS 0.000000658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000491 RMS 0.000000055 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 25 26 28 39 87 DE= -2.73D-11 DEPred=-3.52D-11 R= 7.74D-01 Trust test= 7.74D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 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 1 0 1 0 Eigenvalues --- 0.00049 0.00191 0.00273 0.00332 0.00831 Eigenvalues --- 0.01195 0.01326 0.01527 0.01649 0.01830 Eigenvalues --- 0.01856 0.01917 0.02011 0.02023 0.02104 Eigenvalues --- 0.02121 0.02151 0.02171 0.02189 0.02217 Eigenvalues --- 0.02231 0.02238 0.02260 0.02343 0.02417 Eigenvalues --- 0.02467 0.02552 0.02568 0.02645 0.02785 Eigenvalues --- 0.03109 0.03690 0.04006 0.05301 0.05575 Eigenvalues --- 0.05764 0.05857 0.06566 0.06734 0.07389 Eigenvalues --- 0.07534 0.08453 0.09153 0.10304 0.12565 Eigenvalues --- 0.13056 0.14081 0.15665 0.15882 0.15941 Eigenvalues --- 0.15976 0.15998 0.16002 0.16017 0.16135 Eigenvalues --- 0.16589 0.17590 0.19984 0.20309 0.21332 Eigenvalues --- 0.22015 0.22380 0.22872 0.22972 0.24014 Eigenvalues --- 0.24080 0.24272 0.24429 0.24736 0.24993 Eigenvalues --- 0.25200 0.25829 0.26137 0.26825 0.28329 Eigenvalues --- 0.29450 0.29846 0.30704 0.31874 0.32179 Eigenvalues --- 0.33111 0.33992 0.34431 0.34917 0.35058 Eigenvalues --- 0.35164 0.35323 0.35385 0.35433 0.35476 Eigenvalues --- 0.35494 0.35596 0.35677 0.35861 0.35925 Eigenvalues --- 0.36024 0.36190 0.36792 0.40374 0.42284 Eigenvalues --- 0.42751 0.43105 0.43879 0.46035 0.46387 Eigenvalues --- 0.46877 0.47833 0.48216 0.48848 0.49660 Eigenvalues --- 0.50928 0.51751 0.51959 0.53302 0.53825 Eigenvalues --- 0.54283 0.56250 0.57292 0.58895 0.60795 Eigenvalues --- 0.64895 0.67439 1.35022 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-2.18811950D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70131 0.29869 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003770 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 -0.00000 -0.00000 -0.00000 3.29531 R2 3.24083 0.00000 0.00000 0.00000 0.00000 3.24083 R3 2.54101 0.00000 -0.00000 0.00000 0.00000 2.54102 R4 2.55794 -0.00000 -0.00000 -0.00000 -0.00000 2.55794 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60610 -0.00000 0.00000 -0.00000 -0.00000 2.60610 R7 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R8 2.49689 0.00000 -0.00000 0.00000 0.00000 2.49689 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53144 0.00000 0.00000 -0.00000 -0.00000 2.53144 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60338 0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 0.00000 -0.00000 0.00000 0.00000 2.86524 R19 2.05061 -0.00000 -0.00000 -0.00000 -0.00000 2.05061 R20 2.06492 -0.00000 -0.00000 -0.00000 -0.00000 2.06492 R21 2.96306 0.00000 -0.00000 0.00000 0.00000 2.96306 R22 2.77293 -0.00000 0.00000 -0.00000 -0.00000 2.77293 R23 2.79377 -0.00000 0.00000 -0.00000 -0.00000 2.79377 R24 2.77556 -0.00000 0.00000 -0.00000 -0.00000 2.77556 R25 2.98648 -0.00000 -0.00000 0.00000 0.00000 2.98648 R26 2.54024 0.00000 0.00000 0.00000 0.00000 2.54024 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73281 -0.00000 0.00000 -0.00000 -0.00000 2.73281 R29 2.54925 0.00000 -0.00000 0.00000 0.00000 2.54925 R30 2.05726 0.00000 -0.00000 0.00000 0.00000 2.05726 R31 2.51985 0.00000 -0.00000 0.00000 0.00000 2.51985 R32 2.79168 -0.00000 -0.00000 0.00000 0.00000 2.79168 R33 2.04989 -0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R41 2.64280 0.00000 0.00000 -0.00000 0.00000 2.64280 R42 2.04793 0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R44 2.70927 -0.00000 0.00000 -0.00000 -0.00000 2.70927 R45 2.61590 -0.00000 -0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 -0.00000 -0.00000 0.00000 -0.00000 1.86980 A3 1.79678 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0.00000 -0.00026 D110 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 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 0.000038 0.000004 NO Predicted change in Energy=-5.125489D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733051 5.276194 7.319088 2 9 0 -1.124212 7.878432 3.771843 3 9 0 3.834160 9.718470 3.960924 4 8 0 3.139140 5.677423 4.877602 5 1 0 3.376316 5.429707 3.957931 6 7 0 5.318582 7.406529 0.969529 7 7 0 4.495073 6.001973 2.519025 8 7 0 4.997047 7.113094 3.110114 9 7 0 2.016975 7.547538 8.471804 10 7 0 -0.448191 9.374197 15.437691 11 6 0 4.708225 6.228171 1.237120 12 6 0 5.478243 7.936426 2.169342 13 6 0 4.934066 7.260079 4.554946 14 6 0 3.530437 6.987298 5.059256 15 6 0 2.380822 8.044517 4.920508 16 6 0 1.044597 7.520278 4.566475 17 6 0 0.090866 8.347842 4.105484 18 6 0 0.283477 9.778372 4.193827 19 6 0 1.558948 10.217537 4.182605 20 6 0 2.589610 9.395876 4.384320 21 6 0 3.039607 7.615144 6.291360 22 6 0 2.290511 6.927900 7.363248 23 6 0 1.090057 5.482115 8.895566 24 6 0 1.333220 6.743662 9.357347 25 6 0 0.942608 7.293538 10.668626 26 6 0 0.246640 6.522431 11.606414 27 6 0 -0.113191 7.052123 12.832581 28 6 0 0.221075 8.374184 13.142825 29 6 0 0.916059 9.154778 12.215158 30 6 0 1.270764 8.614329 10.991098 31 6 0 -0.149321 8.927539 14.412491 32 1 0 4.413363 5.519023 0.476962 33 1 0 5.925077 8.892315 2.399072 34 1 0 0.837687 6.466695 4.694744 35 1 0 -0.579316 10.398605 4.430623 36 1 0 3.646668 8.420303 6.691226 37 1 0 0.580490 4.667264 9.387248 38 1 0 -0.020249 5.496180 11.383073 39 1 0 -0.652134 6.446670 13.551891 40 1 0 1.174956 10.179353 12.455889 41 1 0 1.809038 9.212605 10.267102 42 1 0 5.278745 8.256693 4.810825 43 1 0 5.595413 6.522594 5.016197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245812 0.000000 3 F 5.951952 5.292159 0.000000 4 O 2.845861 4.923750 4.201596 0.000000 5 H 3.744498 5.126952 4.313133 0.981535 0.000000 6 N 7.596793 7.041680 4.061653 4.797167 4.075631 7 N 5.585349 6.055329 4.040820 2.739849 1.910381 8 N 5.634122 6.204307 2.977274 2.938875 2.485831 9 N 2.562884 5.662701 5.325706 4.204150 5.167985 10 N 9.352174 11.780761 12.254518 11.749492 12.726773 11 C 6.837270 6.570046 4.512792 4.002307 3.132785 12 C 6.900955 6.794393 3.014707 4.231923 3.728376 13 C 4.671486 6.139898 2.757959 2.414677 2.476545 14 C 3.356384 4.910937 2.959372 1.379088 1.913834 15 C 3.719732 3.692192 2.415597 2.485965 2.958851 16 C 3.617563 2.337401 3.602833 2.807139 3.190255 17 C 4.739097 1.344647 3.988956 4.125443 4.396757 18 C 5.669050 2.401964 3.558818 5.043823 5.341554 19 C 5.855315 3.583223 2.339829 4.857229 5.126073 20 C 5.130140 4.058354 1.353601 3.791069 4.065859 21 C 2.869495 4.873877 3.238244 2.400704 3.214716 22 C 1.743802 5.045992 4.663254 2.909003 3.875531 23 C 1.714972 6.074361 7.058859 4.514523 5.441504 24 C 2.543193 6.206814 6.650230 4.946345 5.920677 25 C 3.989221 7.223536 7.696404 6.400980 7.377685 26 C 4.705708 8.068363 9.029866 7.372754 8.335959 27 C 6.079568 9.154339 10.069621 8.703398 9.673071 28 C 6.767535 9.480025 9.958353 9.170689 10.148289 29 C 6.299396 8.779597 8.772994 8.418658 9.386736 30 C 4.984026 7.641668 7.563959 7.034990 8.002538 31 C 8.197073 10.736593 11.212891 10.596760 11.574229 32 H 7.352395 6.862053 5.487150 4.584143 3.633261 33 H 7.406481 7.252925 2.737489 4.923422 4.573387 34 H 3.017641 2.587236 4.482342 2.439893 2.839521 35 H 6.318969 2.661236 4.490209 6.026298 6.368706 36 H 3.733841 5.619405 3.029015 3.327192 4.060500 37 H 2.444684 6.689573 8.096051 5.282425 6.154303 38 H 4.431527 8.051377 9.368697 7.234344 8.165403 39 H 6.775467 9.895562 11.082335 9.497831 10.454984 40 H 7.123143 9.273244 8.913372 9.030826 9.981003 41 H 4.918526 7.250680 6.642658 6.581291 7.521458 42 H 5.267514 6.497724 2.223949 3.351865 3.512622 43 H 4.666332 6.967070 3.798583 2.601307 2.690487 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197843 6.630635 6.149577 0.000000 10 N 15.698889 14.237264 13.665005 7.611656 0.000000 11 C 1.353761 1.319045 2.091558 7.830978 15.431861 12 C 1.321300 2.197955 1.339581 7.200878 14.602701 13 C 3.608950 2.433212 1.453655 4.892221 12.323649 14 C 4.483201 2.890357 2.442524 3.774907 11.368319 15 C 4.964645 3.795940 3.315072 3.604314 10.971896 16 C 5.587299 4.289882 4.231861 4.024657 11.128736 17 C 6.168412 5.236124 5.156159 4.838919 11.391351 18 C 6.432265 5.899465 5.522307 5.126668 11.274891 19 C 5.688627 5.399936 4.754821 5.073058 11.463716 20 C 4.802665 4.316096 3.553934 4.522365 11.463233 21 C 5.793025 4.353299 3.768813 2.409291 9.945570 22 C 7.090694 5.402216 5.044679 1.299104 8.870258 23 C 9.187266 7.247390 7.169109 2.303199 7.766203 24 C 9.310102 7.570341 7.251761 1.377652 6.860300 25 C 10.641166 8.983549 8.579169 2.458619 5.385855 26 C 11.817341 10.044934 9.752044 3.743088 4.826390 27 C 13.052271 11.344970 10.983834 4.878465 3.505831 28 C 13.232917 11.694425 11.182824 5.072183 2.591206 29 C 12.202572 10.805763 10.184535 4.219944 3.506286 30 C 10.875453 9.433801 8.845835 2.835792 4.827462 31 C 14.591938 13.099002 12.550738 6.472171 1.157524 32 H 2.150516 2.099985 3.132928 8.589240 16.196310 33 H 2.149183 3.226976 2.128954 7.345730 14.520893 34 H 5.902452 4.280910 4.497684 4.101845 11.203480 35 H 7.464375 6.980974 6.605615 5.585737 11.055413 36 H 6.046557 4.896465 4.044339 2.566725 9.704557 37 H 10.040473 8.017350 8.055462 3.346268 7.734421 38 H 11.857253 9.960688 9.809665 4.102906 5.626906 39 H 13.960180 12.182595 11.890672 5.843230 3.488301 40 H 12.521767 11.278960 10.552432 4.848543 3.489129 41 H 10.100678 8.806568 8.111340 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954272 12.123402 43 H 4.151325 2.778068 2.083239 5.079070 12.379997 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070895 3.611980 1.516217 0.000000 15 C 4.720516 4.144226 2.695929 1.567985 0.000000 16 C 5.116280 5.057336 3.898180 2.589652 1.478399 17 C 5.834426 5.739489 4.984158 3.819870 2.449524 18 C 6.397222 5.871703 5.300961 4.368273 2.816589 19 C 5.874426 4.961609 4.502957 3.884550 2.437620 20 C 4.942445 3.921776 3.176038 2.672441 1.468761 21 C 5.500302 4.800125 2.594259 1.467373 1.580378 22 C 6.623021 6.177007 3.871083 2.617121 2.687372 23 C 8.502914 8.397732 6.064532 4.789395 4.902353 24 C 8.808773 8.382799 6.024603 4.833291 4.740806 25 C 10.211180 9.655212 7.301366 6.185117 5.972712 26 C 11.292236 10.882435 8.499370 7.339257 7.181422 27 C 12.584899 12.072729 9.697283 8.585150 8.354990 28 C 12.902935 12.175664 9.859269 8.844174 8.507626 29 C 11.977599 11.100284 8.855117 7.920850 7.522641 30 C 10.613670 9.797235 7.528468 6.552870 6.197498 31 C 14.299397 13.510976 11.215723 10.236608 9.863016 32 H 1.080589 3.137188 4.464567 4.892117 5.500403 33 H 3.150956 1.079889 2.879946 4.054623 4.431494 34 H 5.195491 5.483842 4.174845 2.766731 2.218504 35 H 7.453126 6.918796 6.345328 5.377942 3.813678 36 H 5.973242 4.902677 2.750855 2.174934 2.208851 37 H 9.268183 9.315233 7.001961 5.728548 5.882075 38 H 11.217604 11.003683 8.618578 7.404151 7.350096 39 H 13.432602 13.013966 10.621313 9.482142 9.287234 40 H 12.407925 11.373744 9.223772 8.393312 7.924241 41 H 9.942471 8.981393 6.797565 5.919195 5.502494 42 H 4.148706 2.668296 1.085134 2.174779 2.907749 43 H 3.892970 3.180760 1.092710 2.117057 3.557949 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446140 0.000000 19 C 2.772566 2.378439 1.349006 0.000000 20 C 2.436824 2.723939 2.345387 1.333447 0.000000 21 C 2.638995 3.742990 4.083559 3.662192 2.647698 22 C 3.118517 4.179437 4.711539 4.633938 3.879996 23 C 4.785102 5.670596 6.419871 6.697469 6.157720 24 C 4.861984 5.630178 6.080573 6.236724 5.774405 25 C 6.107214 6.701630 6.966482 7.141296 6.828246 26 C 7.154941 7.721421 8.096231 8.395767 8.118179 27 C 8.359913 8.825120 9.067406 9.361516 9.174498 28 C 8.658009 9.038317 9.058709 9.245183 9.130456 29 C 7.822433 8.191391 8.070364 8.128017 8.011299 30 C 6.521034 6.991055 6.966536 7.000636 6.782307 31 C 10.017477 10.326089 10.263153 10.451451 10.406022 32 H 5.663719 6.312873 7.000935 6.629895 5.798578 33 H 5.513547 6.102975 5.986141 4.899008 3.914093 34 H 1.081342 2.108004 3.394889 3.853742 3.427200 35 H 3.307615 2.181854 1.088657 2.160202 3.324109 36 H 3.477842 4.397162 4.403681 3.725829 2.718626 37 H 5.620937 6.456269 7.292686 7.671455 7.171166 38 H 7.190054 7.817136 8.373450 8.753960 8.426240 39 H 9.207021 9.664424 9.977423 10.338851 10.161253 40 H 8.326495 8.617362 8.319686 8.282278 8.231968 41 H 5.995456 6.454879 6.287456 6.171997 5.937172 42 H 4.304652 5.236402 5.258222 4.251642 2.951456 43 H 4.680550 5.870346 6.284349 5.535389 4.205932 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219635 1.365237 0.000000 25 C 4.864288 3.588322 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447338 6.306966 5.211373 4.269112 2.794650 29 C 6.478527 5.512634 4.953627 3.762258 2.420057 30 C 5.120031 4.128586 3.772886 2.484439 1.398628 31 C 8.822948 7.722898 6.621440 5.702782 4.228332 32 H 6.331520 7.342504 9.050890 9.478832 10.911693 33 H 5.010689 6.458485 8.786997 8.609265 9.786041 34 H 2.952385 3.073162 4.322036 4.697035 6.031745 35 H 4.930173 5.374197 6.847949 6.425653 7.132347 36 H 1.084757 2.125569 4.475302 3.907860 4.939762 37 H 4.931712 3.482991 1.079533 2.208829 2.944551 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228584 6.869501 5.064283 4.650165 3.402000 40 H 6.932064 6.144216 5.894671 4.629253 3.402384 41 H 4.457882 3.726132 4.039134 2.673899 2.143534 42 H 2.759947 4.148505 6.475222 6.207036 7.351434 43 H 3.058079 4.073733 6.035755 6.087754 7.361583 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433682 2.452539 3.717616 32 H 11.926152 13.247694 13.643728 12.776348 11.401925 33 H 11.074120 12.194470 12.175070 11.023369 9.775624 34 H 6.937120 8.214091 8.682673 7.986774 6.666631 35 H 8.197494 9.055888 8.980054 8.023854 7.046011 36 H 6.270661 7.329714 7.304790 6.205602 4.916449 37 H 2.911666 4.247242 5.289121 5.314835 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867357 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631905 9.740253 9.747618 8.640817 7.374795 43 H 8.487658 9.693525 9.917358 8.980522 7.666641 31 32 33 34 35 31 C 0.000000 32 H 15.054402 0.000000 33 H 13.461864 4.166399 0.000000 34 H 10.072961 5.610100 6.085662 0.000000 35 H 10.098842 8.023004 6.978770 4.187789 0.000000 36 H 8.618860 6.900892 4.882266 3.961427 5.184877 37 H 6.628396 9.737022 9.759624 5.032266 7.665609 38 H 4.579111 11.772879 11.295702 6.812613 8.525426 39 H 2.673605 14.052528 13.176731 8.981594 9.940856 40 H 2.673769 13.255211 11.196413 8.610050 8.217690 41 H 4.593547 10.782945 8.885396 6.287665 6.416800 42 H 11.050155 5.198662 2.576492 4.789631 6.248938 43 H 11.272802 4.796775 3.545926 4.768901 7.313934 36 37 38 39 40 36 H 0.000000 37 H 5.545745 0.000000 38 H 6.634019 2.243057 0.000000 39 H 8.333286 4.693602 2.450813 0.000000 40 H 6.514212 6.336645 4.950915 4.297953 0.000000 41 H 4.097746 4.789948 4.289929 4.949505 2.475368 42 H 2.495266 7.476714 8.882241 10.717171 8.887334 43 H 3.194468 6.906359 8.551391 10.578076 9.394751 41 42 43 41 H 0.000000 42 H 6.536329 0.000000 43 H 7.010336 1.774698 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): 0.3202125 0.0637649 0.0616383 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 2859.4101388980 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000009 0.000003 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 640. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1934 34. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 572. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2242 2122. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 A.U. after 3 cycles NFock= 3 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 -0.000001061 0.000000077 -0.000000530 2 9 0.000000679 0.000001934 -0.000000477 3 9 0.000001713 -0.000000093 0.000000561 4 8 -0.000000461 -0.000000043 -0.000000142 5 1 -0.000000397 0.000000092 -0.000000267 6 7 0.000000962 -0.000000068 0.000000442 7 7 -0.000000008 -0.000000100 0.000000075 8 7 0.000000355 -0.000000460 0.000000335 9 7 -0.000000141 -0.000000324 0.000000134 10 7 -0.000000570 -0.000000542 -0.000000063 11 6 0.000000390 -0.000000020 0.000000285 12 6 0.000000895 -0.000000389 0.000000524 13 6 0.000000244 -0.000000714 0.000000328 14 6 0.000000069 0.000000062 0.000000120 15 6 0.000000523 -0.000000212 0.000000214 16 6 0.000000316 0.000000910 -0.000000213 17 6 0.000000739 0.000001390 -0.000000225 18 6 0.000001345 0.000001442 0.000000109 19 6 0.000001092 0.000000660 0.000000357 20 6 0.000001057 0.000000416 0.000000610 21 6 0.000000059 -0.000000194 0.000000071 22 6 -0.000000345 -0.000000056 -0.000000162 23 6 -0.000001244 0.000000095 -0.000000576 24 6 -0.000000726 -0.000000095 -0.000000283 25 6 -0.000000765 -0.000000278 -0.000000268 26 6 -0.000001144 -0.000000097 -0.000000599 27 6 -0.000001264 -0.000000473 -0.000000567 28 6 -0.000000589 -0.000000397 -0.000000285 29 6 -0.000000021 -0.000000412 -0.000000098 30 6 -0.000000252 -0.000000435 0.000000012 31 6 -0.000000863 -0.000000430 0.000000227 32 1 0.000000229 0.000000320 -0.000000027 33 1 0.000001233 -0.000000636 0.000000847 34 1 -0.000000067 0.000000977 -0.000000436 35 1 0.000001603 0.000001502 0.000000096 36 1 0.000000377 -0.000000576 0.000000392 37 1 -0.000001596 0.000000188 -0.000000809 38 1 -0.000001597 0.000000063 -0.000000743 39 1 -0.000001578 -0.000000125 -0.000000644 40 1 0.000000211 -0.000000636 0.000000390 41 1 0.000000140 -0.000000511 0.000000305 42 1 0.000000602 -0.000000820 0.000000627 43 1 -0.000000145 -0.000000993 0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001934 RMS 0.000000663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000388 RMS 0.000000098 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 25 26 28 39 88 DE= -1.77D-11 DEPred=-5.13D-12 R= 3.46D+00 Trust test= 3.46D+00 RLast= 9.14D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 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 1 0 1 0 Eigenvalues --- 0.00024 0.00226 0.00304 0.00514 0.00878 Eigenvalues --- 0.01149 0.01378 0.01521 0.01664 0.01830 Eigenvalues --- 0.01870 0.01938 0.02010 0.02028 0.02103 Eigenvalues --- 0.02122 0.02171 0.02173 0.02191 0.02218 Eigenvalues --- 0.02231 0.02238 0.02272 0.02346 0.02410 Eigenvalues --- 0.02495 0.02565 0.02579 0.02647 0.02860 Eigenvalues --- 0.03057 0.03802 0.03987 0.05242 0.05608 Eigenvalues --- 0.05657 0.05868 0.06553 0.06745 0.07397 Eigenvalues --- 0.07514 0.08234 0.09191 0.10002 0.12467 Eigenvalues --- 0.13105 0.13992 0.15657 0.15884 0.15943 Eigenvalues --- 0.15978 0.16001 0.16002 0.16016 0.16085 Eigenvalues --- 0.16526 0.17694 0.19635 0.20308 0.21282 Eigenvalues --- 0.22015 0.22471 0.22853 0.22906 0.23991 Eigenvalues --- 0.24026 0.24261 0.24426 0.24736 0.24992 Eigenvalues --- 0.25160 0.25814 0.26116 0.26738 0.28114 Eigenvalues --- 0.29303 0.29795 0.30731 0.31789 0.32216 Eigenvalues --- 0.33102 0.34137 0.34430 0.34934 0.35070 Eigenvalues --- 0.35179 0.35319 0.35382 0.35442 0.35476 Eigenvalues --- 0.35490 0.35598 0.35644 0.35854 0.35918 Eigenvalues --- 0.36019 0.36178 0.36809 0.40432 0.42328 Eigenvalues --- 0.42751 0.43224 0.43894 0.46035 0.46336 Eigenvalues --- 0.46878 0.47855 0.48266 0.48834 0.49371 Eigenvalues --- 0.51030 0.51394 0.51830 0.53388 0.53847 Eigenvalues --- 0.54183 0.56080 0.57225 0.58972 0.60776 Eigenvalues --- 0.64869 0.67474 1.33388 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-1.89669512D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.85204 0.14796 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004818 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.24083 0.00000 -0.00000 0.00000 0.00000 3.24083 R3 2.54102 -0.00000 -0.00000 -0.00000 -0.00000 2.54101 R4 2.55794 0.00000 0.00000 0.00000 0.00000 2.55794 R5 1.85483 0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60610 0.00000 0.00000 0.00000 0.00000 2.60610 R7 2.55824 0.00000 0.00000 -0.00000 0.00000 2.55824 R8 2.49689 -0.00000 -0.00000 -0.00000 -0.00000 2.49689 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 0.00000 -0.00000 2.49263 R11 2.53144 0.00000 0.00000 0.00000 0.00000 2.53144 R12 2.74701 -0.00000 -0.00000 0.00000 0.00000 2.74701 R13 2.45495 0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60338 -0.00000 -0.00000 0.00000 -0.00000 2.60338 R15 2.18740 0.00000 -0.00000 0.00000 0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 -0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96306 -0.00000 -0.00000 -0.00000 -0.00000 2.96306 R22 2.77293 -0.00000 0.00000 0.00000 0.00000 2.77293 R23 2.79377 -0.00000 0.00000 0.00000 0.00000 2.79377 R24 2.77556 0.00000 0.00000 0.00000 0.00000 2.77556 R25 2.98648 0.00000 -0.00000 -0.00000 -0.00000 2.98648 R26 2.54024 -0.00000 -0.00000 -0.00000 -0.00000 2.54024 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73281 -0.00000 0.00000 0.00000 0.00000 2.73281 R29 2.54925 -0.00000 -0.00000 -0.00000 -0.00000 2.54925 R30 2.05726 -0.00000 -0.00000 -0.00000 -0.00000 2.05726 R31 2.51985 0.00000 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-3.14151 D90 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D91 0.00010 0.00000 -0.00000 -0.00000 -0.00000 0.00010 D92 -3.14133 -0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00015 D96 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D100 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D104 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D105 0.00013 0.00000 -0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-4.963436D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732980 5.276224 7.319064 2 9 0 -1.124213 7.878381 3.771769 3 9 0 3.834133 9.718477 3.960909 4 8 0 3.139147 5.677430 4.877615 5 1 0 3.376333 5.429710 3.957947 6 7 0 5.318627 7.406524 0.969554 7 7 0 4.495103 6.001977 2.519050 8 7 0 4.997060 7.113107 3.110136 9 7 0 2.016960 7.547548 8.471806 10 7 0 -0.448097 9.374169 15.437740 11 6 0 4.708274 6.228164 1.237146 12 6 0 5.478264 7.936433 2.169364 13 6 0 4.934059 7.260104 4.554967 14 6 0 3.530426 6.987311 5.059261 15 6 0 2.380801 8.044515 4.920488 16 6 0 1.044587 7.520257 4.566437 17 6 0 0.090853 8.347808 4.105428 18 6 0 0.283445 9.778341 4.193767 19 6 0 1.558912 10.217520 4.182561 20 6 0 2.589581 9.395872 4.384294 21 6 0 3.039572 7.615162 6.291353 22 6 0 2.290474 6.927918 7.363239 23 6 0 1.089998 5.482140 8.895548 24 6 0 1.333193 6.743676 9.357343 25 6 0 0.942604 7.293544 10.668632 26 6 0 0.246608 6.522446 11.606408 27 6 0 -0.113199 7.052129 12.832585 28 6 0 0.221120 8.374171 13.142853 29 6 0 0.916133 9.154756 12.215198 30 6 0 1.270812 8.614315 10.991128 31 6 0 -0.149250 8.927517 14.412531 32 1 0 4.413428 5.519007 0.476991 33 1 0 5.925088 8.892327 2.399092 34 1 0 0.837688 6.466673 4.694705 35 1 0 -0.579358 10.398565 4.430549 36 1 0 3.646619 8.420332 6.691220 37 1 0 0.580417 4.667294 9.387224 38 1 0 -0.020323 5.496210 11.383047 39 1 0 -0.652165 6.446684 13.551885 40 1 0 1.175070 10.179316 12.455948 41 1 0 1.809107 9.212584 10.267142 42 1 0 5.278722 8.256725 4.810841 43 1 0 5.595408 6.522632 5.016233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245768 0.000000 3 F 5.951946 5.292156 0.000000 4 O 2.845865 4.923751 4.201597 0.000000 5 H 3.744499 5.126946 4.313132 0.981535 0.000000 6 N 7.596797 7.041679 4.061657 4.797170 4.075634 7 N 5.585353 6.055321 4.040817 2.739849 1.910382 8 N 5.634131 6.204304 2.977274 2.938876 2.485833 9 N 2.562884 5.662753 5.325714 4.204148 5.167984 10 N 9.352174 11.780891 12.254537 11.749487 12.726770 11 C 6.837272 6.570041 4.512792 4.002309 3.132786 12 C 6.900962 6.794394 3.014711 4.231925 3.728378 13 C 4.671501 6.139896 2.757959 2.414678 2.476547 14 C 3.356388 4.910937 2.959371 1.379088 1.913834 15 C 3.719714 3.692192 2.415598 2.485964 2.958847 16 C 3.617531 2.337401 3.602832 2.807139 3.190249 17 C 4.739058 1.344647 3.988955 4.125444 4.396752 18 C 5.669012 2.401965 3.558818 5.043824 5.341551 19 C 5.855285 3.583222 2.339830 4.857228 5.126070 20 C 5.130121 4.058353 1.353601 3.791069 4.065857 21 C 2.869496 4.873879 3.238244 2.400704 3.214715 22 C 1.743802 5.046002 4.663255 2.909003 3.875530 23 C 1.714972 6.074357 7.058858 4.514525 5.441505 24 C 2.543192 6.206854 6.650236 4.946344 5.920676 25 C 3.989221 7.223607 7.696414 6.400978 7.377684 26 C 4.705708 8.068412 9.029872 7.372753 8.335959 27 C 6.079567 9.154411 10.069631 8.703397 9.673070 28 C 6.767535 9.480135 9.958369 9.170686 10.148287 29 C 6.299396 8.779729 8.773015 8.418654 9.386733 30 C 4.984025 7.641785 7.563978 7.034985 8.002535 31 C 8.197073 10.736715 11.212910 10.596757 11.574226 32 H 7.352394 6.862046 5.487150 4.584144 3.633262 33 H 7.406490 7.252929 2.737497 4.923424 4.573390 34 H 3.017611 2.587236 4.482340 2.439893 2.839512 35 H 6.318924 2.661237 4.490210 6.026298 6.368702 36 H 3.733847 5.619408 3.029016 3.327192 4.060499 37 H 2.444684 6.689558 8.096048 5.282428 6.154305 38 H 4.431526 8.051389 9.368697 7.234345 8.165403 39 H 6.775467 9.895618 11.082342 9.497830 10.454984 40 H 7.123142 9.273401 8.913398 9.030820 9.980999 41 H 4.918525 7.250816 6.642682 6.581286 7.521454 42 H 5.267529 6.497722 2.223947 3.351866 3.512623 43 H 4.666360 6.967070 3.798582 2.601307 2.690491 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197846 6.630632 6.149572 0.000000 10 N 15.698890 14.237256 13.664990 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830980 15.431862 12 C 1.321300 2.197955 1.339581 7.200877 14.602693 13 C 3.608950 2.433212 1.453655 4.892210 12.323621 14 C 4.483203 2.890355 2.442524 3.774905 11.368314 15 C 4.964648 3.795937 3.315072 3.604333 10.971930 16 C 5.587300 4.289875 4.231858 4.024694 11.128806 17 C 6.168415 5.236118 5.156157 4.838962 11.391452 18 C 6.432272 5.899463 5.522308 5.126707 11.274992 19 C 5.688635 5.399934 4.754822 5.073084 11.463786 20 C 4.802671 4.316094 3.553934 4.522383 11.463273 21 C 5.793028 4.353298 3.768814 2.409291 9.945569 22 C 7.090697 5.402215 5.044679 1.299104 8.870258 23 C 9.187270 7.247392 7.169112 2.303199 7.766203 24 C 9.310105 7.570339 7.251758 1.377652 6.860300 25 C 10.641168 8.983545 8.579163 2.458619 5.385856 26 C 11.817344 10.044932 9.752041 3.743088 4.826391 27 C 13.052273 11.344967 10.983828 4.878464 3.505832 28 C 13.232919 11.694419 11.182813 5.072182 2.591207 29 C 12.202573 10.805755 10.184520 4.219944 3.506286 30 C 10.875455 9.433794 8.845822 2.835791 4.827462 31 C 14.591941 13.098995 12.550725 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589243 16.196318 33 H 2.149183 3.226976 2.128954 7.345730 14.520881 34 H 5.902448 4.280900 4.497679 4.101885 11.203552 35 H 7.464384 6.980972 6.605616 5.585778 11.055536 36 H 6.046560 4.896465 4.044340 2.566714 9.704541 37 H 10.040477 8.017353 8.055468 3.346268 7.734421 38 H 11.857256 9.960688 9.809666 4.102906 5.626908 39 H 13.960183 12.182593 11.890668 5.843230 3.488303 40 H 12.521769 11.278950 10.552414 4.848543 3.489128 41 H 10.100679 8.806559 8.111323 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954260 12.123371 43 H 4.151324 2.778071 2.083240 5.079048 12.379944 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070895 3.611982 1.516217 0.000000 15 C 4.720515 4.144230 2.695929 1.567984 0.000000 16 C 5.116276 5.057337 3.898179 2.589653 1.478400 17 C 5.834424 5.739492 4.984157 3.819870 2.449525 18 C 6.397224 5.871710 5.300961 4.368273 2.816590 19 C 5.874428 4.961617 4.502956 3.884548 2.437620 20 C 4.942446 3.921781 3.176037 2.672440 1.468762 21 C 5.500303 4.800128 2.594260 1.467374 1.580378 22 C 6.623022 6.177010 3.871083 2.617122 2.687374 23 C 8.502916 8.397737 6.064536 4.789397 4.902350 24 C 8.808775 8.382800 6.024596 4.833291 4.740817 25 C 10.211182 9.655210 7.301352 6.185115 5.972732 26 C 11.292238 10.882435 8.499362 7.339257 7.181434 27 C 12.584901 12.072727 9.697269 8.585149 8.355007 28 C 12.902936 12.175658 9.859246 8.844171 8.507655 29 C 11.977600 11.100277 8.855088 7.920845 7.522678 30 C 10.613671 9.797229 7.528442 6.552865 6.197533 31 C 14.299399 13.510970 11.215697 10.236605 9.863049 32 H 1.080589 3.137188 4.464567 4.892116 5.500402 33 H 3.150956 1.079889 2.879945 4.054626 4.431500 34 H 5.195482 5.483840 4.174843 2.766732 2.218505 35 H 7.453128 6.918804 6.345327 5.377941 3.813677 36 H 5.973243 4.902680 2.750856 2.174934 2.208852 37 H 9.268186 9.315239 7.001969 5.728551 5.882068 38 H 11.217606 11.003686 8.618579 7.404153 7.350097 39 H 13.432604 13.013966 10.621303 9.482142 9.287247 40 H 12.407927 11.373734 9.223736 8.393306 7.924287 41 H 9.942472 8.981385 6.797532 5.919189 5.502538 42 H 4.148706 2.668296 1.085134 2.174779 2.907749 43 H 3.892970 3.180758 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411880 1.446141 0.000000 19 C 2.772564 2.378438 1.349006 0.000000 20 C 2.436824 2.723939 2.345388 1.333446 0.000000 21 C 2.638998 3.742991 4.083558 3.662189 2.647696 22 C 3.118526 4.179444 4.711543 4.633938 3.879997 23 C 4.785100 5.670590 6.419861 6.697458 6.157715 24 C 4.862011 5.630209 6.080599 6.236739 5.774416 25 C 6.107257 6.701687 6.966534 7.141330 6.828267 26 C 7.154969 7.721457 8.096262 8.395785 8.118191 27 C 8.359953 8.825174 9.067455 9.361548 9.174518 28 C 8.658071 9.038403 9.058793 9.245240 9.130490 29 C 7.822508 8.191497 8.070472 8.128093 8.011344 30 C 6.521103 6.991151 6.966632 7.000704 6.782347 31 C 10.017544 10.326184 10.263248 10.451517 10.406060 32 H 5.663714 6.312869 7.000936 6.629896 5.798579 33 H 5.513552 6.102982 5.986152 4.899020 3.914102 34 H 1.081342 2.108004 3.394889 3.853740 3.427199 35 H 3.307615 2.181855 1.088656 2.160202 3.324110 36 H 3.477845 4.397164 4.403680 3.725826 2.718624 37 H 5.620929 6.456254 7.292667 7.671439 7.171157 38 H 7.190061 7.817142 8.373450 8.753956 8.426239 39 H 9.207052 9.664466 9.977459 10.338873 10.161267 40 H 8.326584 8.617490 8.319821 8.282375 8.232025 41 H 5.995540 6.454994 6.287576 6.172084 5.937224 42 H 4.304651 5.236400 5.258221 4.251640 2.951454 43 H 4.680550 5.870346 6.284349 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447337 6.306966 5.211372 4.269111 2.794649 29 C 6.478525 5.512633 4.953627 3.762258 2.420057 30 C 5.120030 4.128586 3.772886 2.484439 1.398628 31 C 8.822947 7.722898 6.621439 5.702782 4.228332 32 H 6.331520 7.342505 9.050891 9.478835 10.911698 33 H 5.010693 6.458489 8.787002 8.609266 9.786039 34 H 2.952390 3.073176 4.322041 4.697068 6.031793 35 H 4.930170 5.374198 6.847933 6.425680 7.132405 36 H 1.084756 2.125567 4.475303 3.907854 4.939752 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228584 6.869501 5.064282 4.650165 3.402000 40 H 6.932062 6.144216 5.894671 4.629253 3.402384 41 H 4.457880 3.726132 4.039133 2.673899 2.143534 42 H 2.759948 4.148505 6.475227 6.207028 7.351419 43 H 3.058079 4.073731 6.035762 6.087739 7.361556 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421101 1.397462 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433683 2.452539 3.717616 32 H 11.926156 13.247699 13.643734 12.776355 11.401931 33 H 11.074120 12.194467 12.175062 11.023359 9.775615 34 H 6.937155 8.214136 8.682737 7.986849 6.666701 35 H 8.197528 9.055945 8.980155 8.023984 7.046124 36 H 6.270654 7.329705 7.304775 6.205584 4.916431 37 H 2.911666 4.247242 5.289120 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867033 40 H 3.867358 3.403056 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631896 9.740239 9.747593 8.640785 7.374765 43 H 8.487642 9.693499 9.917314 8.980467 7.666592 31 32 33 34 35 31 C 0.000000 32 H 15.054409 0.000000 33 H 13.461855 4.166399 0.000000 34 H 10.073030 5.610089 6.085662 0.000000 35 H 10.098957 8.023006 6.978782 4.187789 0.000000 36 H 8.618845 6.900893 4.882271 3.961433 5.184874 37 H 6.628396 9.737023 9.759631 5.032264 7.665583 38 H 4.579111 11.772881 11.295706 6.812628 8.525422 39 H 2.673605 14.052532 13.176730 8.981631 9.940897 40 H 2.673769 13.255220 11.196400 8.610136 8.217854 41 H 4.593547 10.782951 8.885385 6.287745 6.416941 42 H 11.050127 5.198661 2.576492 4.789630 6.248936 43 H 11.272754 4.796776 3.545923 4.768901 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545748 0.000000 38 H 6.634017 2.243057 0.000000 39 H 8.333279 4.693602 2.450813 0.000000 40 H 6.514189 6.336645 4.950915 4.297953 0.000000 41 H 4.097722 4.789947 4.289929 4.949505 2.475368 42 H 2.495267 7.476721 8.882242 10.717160 8.887294 43 H 3.194468 6.906371 8.551392 10.578057 9.394684 41 42 43 41 H 0.000000 42 H 6.536292 0.000000 43 H 7.010275 1.774698 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): 0.3202109 0.0637646 0.0616383 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 2859.4090857497 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000017 -0.000000 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1916. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1770 1270. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3308 1211. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000000987 0.000000048 -0.000000491 2 9 0.000000681 0.000001930 -0.000000447 3 9 0.000001050 -0.000000159 0.000000760 4 8 -0.000000451 -0.000000040 -0.000000262 5 1 -0.000000396 0.000000064 -0.000000177 6 7 0.000000844 -0.000000125 0.000000439 7 7 0.000000146 -0.000000053 0.000000070 8 7 0.000000412 -0.000000382 0.000000358 9 7 -0.000000365 -0.000000237 -0.000000133 10 7 -0.000000597 -0.000000741 -0.000000427 11 6 0.000000310 0.000000030 0.000000154 12 6 0.000000917 -0.000000521 0.000000686 13 6 0.000000265 -0.000000656 0.000000341 14 6 -0.000000020 -0.000000289 0.000000084 15 6 0.000000629 0.000000618 -0.000000018 16 6 0.000000296 0.000000931 -0.000000190 17 6 0.000000576 0.000001293 -0.000000192 18 6 0.000001369 0.000001190 0.000000102 19 6 0.000001838 0.000000690 0.000000444 20 6 0.000001137 0.000000427 0.000000272 21 6 0.000000172 -0.000000263 0.000000305 22 6 -0.000000336 -0.000000127 -0.000000030 23 6 -0.000001080 0.000000082 -0.000000592 24 6 -0.000000746 -0.000000141 -0.000000294 25 6 -0.000000706 -0.000000182 -0.000000239 26 6 -0.000001140 -0.000000107 -0.000000535 27 6 -0.000001135 -0.000000149 -0.000000431 28 6 -0.000000717 -0.000000479 -0.000000187 29 6 -0.000000263 -0.000000490 0.000000117 30 6 -0.000000264 -0.000000494 0.000000031 31 6 -0.000000706 -0.000000281 0.000000262 32 1 0.000000186 0.000000326 -0.000000059 33 1 0.000001239 -0.000000641 0.000000852 34 1 -0.000000115 0.000000861 -0.000000421 35 1 0.000001460 0.000001643 0.000000122 36 1 0.000000374 -0.000000543 0.000000399 37 1 -0.000001563 0.000000153 -0.000000810 38 1 -0.000001537 -0.000000000 -0.000000743 39 1 -0.000001506 -0.000000132 -0.000000656 40 1 0.000000118 -0.000000657 0.000000328 41 1 0.000000108 -0.000000484 0.000000228 42 1 0.000000601 -0.000000860 0.000000635 43 1 -0.000000099 -0.000001051 0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001930 RMS 0.000000655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000388 RMS 0.000000065 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 25 26 28 39 89 DE= 3.77D-11 DEPred=-4.96D-11 R=-7.60D-01 Trust test=-7.60D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 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 1 0 1 0 Eigenvalues --- 0.00021 0.00147 0.00219 0.00372 0.00827 Eigenvalues --- 0.01266 0.01399 0.01535 0.01646 0.01831 Eigenvalues --- 0.01868 0.01911 0.02009 0.02022 0.02090 Eigenvalues --- 0.02121 0.02163 0.02170 0.02191 0.02218 Eigenvalues --- 0.02232 0.02238 0.02261 0.02345 0.02436 Eigenvalues --- 0.02472 0.02552 0.02568 0.02643 0.02820 Eigenvalues --- 0.03022 0.03771 0.03978 0.05211 0.05618 Eigenvalues --- 0.05659 0.05879 0.06556 0.06733 0.07478 Eigenvalues --- 0.07565 0.08411 0.09215 0.10223 0.12518 Eigenvalues --- 0.13236 0.13827 0.15669 0.15880 0.15948 Eigenvalues --- 0.15982 0.16000 0.16002 0.16016 0.16126 Eigenvalues --- 0.16540 0.17638 0.19685 0.20368 0.21414 Eigenvalues --- 0.22017 0.22416 0.22879 0.22935 0.23981 Eigenvalues --- 0.24092 0.24262 0.24389 0.24647 0.24992 Eigenvalues --- 0.25216 0.25826 0.26184 0.27098 0.28409 Eigenvalues --- 0.29510 0.29911 0.30978 0.31951 0.32248 Eigenvalues --- 0.33124 0.34104 0.34455 0.34909 0.35128 Eigenvalues --- 0.35146 0.35332 0.35381 0.35428 0.35477 Eigenvalues --- 0.35505 0.35597 0.35752 0.35873 0.35916 Eigenvalues --- 0.36030 0.36201 0.36816 0.40348 0.42294 Eigenvalues --- 0.42763 0.43599 0.44012 0.46037 0.46496 Eigenvalues --- 0.46898 0.47834 0.48259 0.48869 0.49839 Eigenvalues --- 0.50900 0.51823 0.52095 0.53345 0.53755 Eigenvalues --- 0.54913 0.55941 0.57185 0.58787 0.60880 Eigenvalues --- 0.64900 0.67815 1.35491 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-8.01769593D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61841 0.38159 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001856 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.24083 -0.00000 -0.00000 -0.00000 -0.00000 3.24083 R3 2.54101 -0.00000 0.00000 -0.00000 -0.00000 2.54101 R4 2.55794 -0.00000 -0.00000 -0.00000 -0.00000 2.55794 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60610 0.00000 -0.00000 0.00000 -0.00000 2.60610 R7 2.55824 -0.00000 -0.00000 0.00000 0.00000 2.55824 R8 2.49689 0.00000 0.00000 -0.00000 0.00000 2.49689 R9 2.56053 -0.00000 0.00000 -0.00000 0.00000 2.56053 R10 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53144 -0.00000 -0.00000 -0.00000 -0.00000 2.53144 R12 2.74701 -0.00000 -0.00000 -0.00000 -0.00000 2.74701 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0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00005 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 0.000019 0.000004 NO Predicted change in Energy=-1.988834D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733007 5.276213 7.319072 2 9 0 -1.124214 7.878402 3.771800 3 9 0 3.834142 9.718474 3.960911 4 8 0 3.139145 5.677427 4.877609 5 1 0 3.376328 5.429708 3.957941 6 7 0 5.318610 7.406524 0.969544 7 7 0 4.495095 6.001974 2.519041 8 7 0 4.997055 7.113102 3.110128 9 7 0 2.016966 7.547545 8.471805 10 7 0 -0.448132 9.374179 15.437721 11 6 0 4.708258 6.228163 1.237137 12 6 0 5.478255 7.936430 2.169355 13 6 0 4.934062 7.260095 4.554959 14 6 0 3.530430 6.987307 5.059258 15 6 0 2.380809 8.044516 4.920495 16 6 0 1.044590 7.520266 4.566451 17 6 0 0.090857 8.347822 4.105452 18 6 0 0.283457 9.778354 4.193794 19 6 0 1.558925 10.217527 4.182580 20 6 0 2.589592 9.395874 4.384303 21 6 0 3.039586 7.615156 6.291355 22 6 0 2.290488 6.927912 7.363242 23 6 0 1.090020 5.482131 8.895554 24 6 0 1.333203 6.743671 9.357344 25 6 0 0.942605 7.293542 10.668629 26 6 0 0.246620 6.522440 11.606409 27 6 0 -0.113196 7.052127 12.832583 28 6 0 0.221102 8.374176 13.142842 29 6 0 0.916104 9.154764 12.215182 30 6 0 1.270793 8.614321 10.991116 31 6 0 -0.149277 8.927525 14.412516 32 1 0 4.413408 5.519009 0.476982 33 1 0 5.925081 8.892323 2.399083 34 1 0 0.837687 6.466681 4.694718 35 1 0 -0.579342 10.398581 4.430585 36 1 0 3.646637 8.420321 6.691222 37 1 0 0.580444 4.667283 9.387232 38 1 0 -0.020295 5.496199 11.383056 39 1 0 -0.652153 6.446679 13.551887 40 1 0 1.175026 10.179330 12.455925 41 1 0 1.809080 9.212592 10.267126 42 1 0 5.278730 8.256714 4.810834 43 1 0 5.595410 6.522619 5.016220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245783 0.000000 3 F 5.951949 5.292157 0.000000 4 O 2.845863 4.923752 4.201597 0.000000 5 H 3.744499 5.126952 4.313133 0.981535 0.000000 6 N 7.596795 7.041683 4.061655 4.797168 4.075632 7 N 5.585352 6.055330 4.040819 2.739849 1.910382 8 N 5.634127 6.204308 2.977275 2.938875 2.485832 9 N 2.562884 5.662731 5.325713 4.204148 5.167984 10 N 9.352174 11.780838 12.254533 11.749489 12.726771 11 C 6.837271 6.570049 4.512792 4.002308 3.132785 12 C 6.900959 6.794395 3.014708 4.231924 3.728377 13 C 4.671495 6.139898 2.757959 2.414678 2.476546 14 C 3.356387 4.910938 2.959372 1.379088 1.913834 15 C 3.719721 3.692192 2.415598 2.485965 2.958849 16 C 3.617542 2.337401 3.602832 2.807139 3.190253 17 C 4.739071 1.344647 3.988955 4.125444 4.396757 18 C 5.669024 2.401965 3.558818 5.043824 5.341554 19 C 5.855294 3.583222 2.339830 4.857228 5.126073 20 C 5.130128 4.058354 1.353601 3.791069 4.065859 21 C 2.869496 4.873878 3.238246 2.400704 3.214716 22 C 1.743802 5.045996 4.663256 2.909003 3.875531 23 C 1.714972 6.074356 7.058860 4.514524 5.441505 24 C 2.543192 6.206836 6.650236 4.946344 5.920677 25 C 3.989221 7.223576 7.696412 6.400978 7.377684 26 C 4.705708 8.068390 9.029872 7.372754 8.335959 27 C 6.079567 9.154380 10.069630 8.703397 9.673071 28 C 6.767535 9.480089 9.958366 9.170687 10.148288 29 C 6.299396 8.779675 8.773010 8.418655 9.386734 30 C 4.984025 7.641737 7.563973 7.034987 8.002536 31 C 8.197073 10.736665 11.212906 10.596758 11.574228 32 H 7.352395 6.862057 5.487151 4.584143 3.633261 33 H 7.406486 7.252927 2.737491 4.923423 4.573388 34 H 3.017623 2.587236 4.482340 2.439893 2.839516 35 H 6.318938 2.661237 4.490209 6.026298 6.368706 36 H 3.733845 5.619406 3.029019 3.327192 4.060500 37 H 2.444684 6.689560 8.096051 5.282427 6.154304 38 H 4.431526 8.051382 9.368699 7.234344 8.165403 39 H 6.775467 9.895593 11.082342 9.497830 10.454984 40 H 7.123143 9.273338 8.913391 9.030823 9.981001 41 H 4.918525 7.250761 6.642675 6.581288 7.521456 42 H 5.267523 6.497723 2.223948 3.351866 3.512623 43 H 4.666350 6.967071 3.798583 2.601308 2.690489 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197845 6.630634 6.149574 0.000000 10 N 15.698890 14.237260 13.664996 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830980 15.431863 12 C 1.321300 2.197955 1.339581 7.200877 14.602697 13 C 3.608950 2.433212 1.453655 4.892214 12.323631 14 C 4.483202 2.890357 2.442524 3.774906 11.368316 15 C 4.964647 3.795940 3.315072 3.604326 10.971917 16 C 5.587301 4.289881 4.231860 4.024679 11.128779 17 C 6.168417 5.236126 5.156160 4.838943 11.391411 18 C 6.432273 5.899469 5.522311 5.126689 11.274949 19 C 5.688635 5.399939 4.754824 5.073072 11.463757 20 C 4.802670 4.316098 3.553935 4.522376 11.463258 21 C 5.793027 4.353299 3.768814 2.409291 9.945569 22 C 7.090696 5.402216 5.044679 1.299104 8.870258 23 C 9.187268 7.247391 7.169111 2.303199 7.766203 24 C 9.310104 7.570341 7.251759 1.377652 6.860300 25 C 10.641168 8.983547 8.579165 2.458619 5.385856 26 C 11.817343 10.044933 9.752042 3.743088 4.826391 27 C 13.052273 11.344968 10.983830 4.878465 3.505832 28 C 13.232919 11.694422 11.182817 5.072183 2.591207 29 C 12.202573 10.805758 10.184526 4.219944 3.506286 30 C 10.875454 9.433797 8.845828 2.835792 4.827462 31 C 14.591941 13.098999 12.550731 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589243 16.196316 33 H 2.149183 3.226976 2.128954 7.345730 14.520886 34 H 5.902449 4.280905 4.497680 4.101871 11.203526 35 H 7.464386 6.980979 6.605618 5.585757 11.055482 36 H 6.046560 4.896466 4.044340 2.566718 9.704547 37 H 10.040475 8.017352 8.055465 3.346268 7.734421 38 H 11.857255 9.960688 9.809665 4.102906 5.626907 39 H 13.960182 12.182594 11.890669 5.843230 3.488303 40 H 12.521769 11.278955 10.552421 4.848543 3.489129 41 H 10.100679 8.806564 8.111330 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954265 12.123384 43 H 4.151324 2.778069 2.083239 5.079055 12.379964 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070896 3.611981 1.516217 0.000000 15 C 4.720517 4.144228 2.695928 1.567984 0.000000 16 C 5.116281 5.057336 3.898180 2.589653 1.478400 17 C 5.834431 5.739493 4.984159 3.819870 2.449525 18 C 6.397230 5.871709 5.300961 4.368273 2.816590 19 C 5.874432 4.961615 4.502956 3.884549 2.437619 20 C 4.942449 3.921779 3.176037 2.672440 1.468761 21 C 5.500304 4.800127 2.594259 1.467374 1.580378 22 C 6.623023 6.177009 3.871083 2.617121 2.687374 23 C 8.502915 8.397735 6.064535 4.789396 4.902351 24 C 8.808775 8.382799 6.024598 4.833291 4.740813 25 C 10.211181 9.655211 7.301357 6.185116 5.972725 26 C 11.292238 10.882434 8.499365 7.339257 7.181430 27 C 12.584900 12.072728 9.697274 8.585149 8.355001 28 C 12.902936 12.175661 9.859255 8.844172 8.507644 29 C 11.977600 11.100280 8.855099 7.920847 7.522664 30 C 10.613671 9.797232 7.528452 6.552867 6.197520 31 C 14.299399 13.510973 11.215707 10.236606 9.863037 32 H 1.080589 3.137188 4.464567 4.892117 5.500405 33 H 3.150956 1.079889 2.879946 4.054624 4.431496 34 H 5.195487 5.483839 4.174844 2.766731 2.218505 35 H 7.453134 6.918803 6.345328 5.377941 3.813677 36 H 5.973244 4.902679 2.750856 2.174935 2.208852 37 H 9.268185 9.315236 7.001966 5.728550 5.882071 38 H 11.217605 11.003685 8.618579 7.404152 7.350097 39 H 13.432603 13.013966 10.621307 9.482142 9.287243 40 H 12.407927 11.373738 9.223749 8.393308 7.924270 41 H 9.942472 8.981389 6.797545 5.919191 5.502522 42 H 4.148706 2.668296 1.085134 2.174779 2.907748 43 H 3.892969 3.180759 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446141 0.000000 19 C 2.772565 2.378438 1.349006 0.000000 20 C 2.436824 2.723940 2.345388 1.333446 0.000000 21 C 2.638997 3.742990 4.083557 3.662189 2.647697 22 C 3.118522 4.179440 4.711539 4.633936 3.879997 23 C 4.785100 5.670589 6.419861 6.697460 6.157717 24 C 4.862000 5.630195 6.080585 6.236731 5.774411 25 C 6.107240 6.701662 6.966510 7.141315 6.828259 26 C 7.154958 7.721440 8.096246 8.395776 8.118187 27 C 8.359938 8.825150 9.067432 9.361533 9.174510 28 C 8.658047 9.038367 9.058757 9.245216 9.130477 29 C 7.822479 8.191454 8.070426 8.128062 8.011327 30 C 6.521076 6.991111 6.966591 7.000675 6.782332 31 C 10.017518 10.326145 10.263208 10.451490 10.406046 32 H 5.663720 6.312878 7.000944 6.629902 5.798582 33 H 5.513548 6.102978 5.986147 4.899014 3.914096 34 H 1.081342 2.108004 3.394890 3.853740 3.427200 35 H 3.307615 2.181855 1.088657 2.160202 3.324110 36 H 3.477844 4.397163 4.403679 3.725826 2.718625 37 H 5.620931 6.456257 7.292671 7.671443 7.171160 38 H 7.190058 7.817137 8.373447 8.753955 8.426240 39 H 9.207040 9.664447 9.977441 10.338862 10.161262 40 H 8.326550 8.617439 8.319765 8.282336 8.232003 41 H 5.995507 6.454948 6.287525 6.172048 5.937204 42 H 4.304651 5.236401 5.258221 4.251640 2.951454 43 H 4.680550 5.870347 6.284349 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864287 3.588322 2.539043 1.474583 0.000000 26 C 6.102826 4.727184 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447337 6.306966 5.211372 4.269111 2.794650 29 C 6.478526 5.512633 4.953627 3.762258 2.420057 30 C 5.120030 4.128586 3.772886 2.484439 1.398628 31 C 8.822947 7.722899 6.621440 5.702782 4.228332 32 H 6.331521 7.342505 9.050891 9.478834 10.911697 33 H 5.010691 6.458487 8.786999 8.609265 9.786039 34 H 2.952389 3.073171 4.322040 4.697056 6.031776 35 H 4.930169 5.374193 6.847934 6.425664 7.132377 36 H 1.084756 2.125568 4.475302 3.907856 4.939756 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228584 6.869501 5.064283 4.650165 3.402000 40 H 6.932063 6.144216 5.894671 4.629253 3.402384 41 H 4.457881 3.726132 4.039133 2.673899 2.143534 42 H 2.759947 4.148505 6.475225 6.207032 7.351425 43 H 3.058079 4.073731 6.035759 6.087745 7.361566 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421101 1.397462 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452470 1.433683 2.452539 3.717616 32 H 11.926155 13.247697 13.643732 12.776354 11.401930 33 H 11.074120 12.194467 12.175065 11.023363 9.775618 34 H 6.937142 8.214120 8.682713 7.986822 6.666675 35 H 8.197508 9.055917 8.980109 8.023927 7.046074 36 H 6.270657 7.329708 7.304781 6.205591 4.916438 37 H 2.911666 4.247242 5.289120 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144392 1.083716 2.155258 3.402931 3.867033 40 H 3.867358 3.403056 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631899 9.740244 9.747603 8.640797 7.374777 43 H 8.487647 9.693508 9.917330 8.980487 7.666610 31 32 33 34 35 31 C 0.000000 32 H 15.054407 0.000000 33 H 13.461858 4.166399 0.000000 34 H 10.073005 5.610095 6.085660 0.000000 35 H 10.098906 8.023014 6.978777 4.187789 0.000000 36 H 8.618851 6.900894 4.882269 3.961431 5.184872 37 H 6.628396 9.737023 9.759628 5.032265 7.665588 38 H 4.579111 11.772880 11.295704 6.812623 8.525418 39 H 2.673605 14.052531 13.176730 8.981618 9.940875 40 H 2.673769 13.255218 11.196405 8.610104 8.217784 41 H 4.593548 10.782950 8.885389 6.287715 6.416880 42 H 11.050138 5.198662 2.576492 4.789630 6.248936 43 H 11.272772 4.796774 3.545925 4.768901 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634018 2.243057 0.000000 39 H 8.333282 4.693602 2.450813 0.000000 40 H 6.514198 6.336645 4.950915 4.297953 0.000000 41 H 4.097731 4.789947 4.289929 4.949505 2.475368 42 H 2.495267 7.476719 8.882242 10.717164 8.887309 43 H 3.194467 6.906367 8.551391 10.578063 9.394708 41 42 43 41 H 0.000000 42 H 6.536307 0.000000 43 H 7.010297 1.774698 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): 0.3202115 0.0637647 0.0616383 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 2859.4094587410 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000005 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1916. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1031 316. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1916. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3199 1095. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 A.U. after 3 cycles NFock= 3 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 -0.000001037 0.000000146 -0.000000526 2 9 0.000000597 0.000001904 -0.000000500 3 9 0.000001357 -0.000000095 0.000000687 4 8 -0.000000432 0.000000001 -0.000000186 5 1 -0.000000391 0.000000076 -0.000000225 6 7 0.000000913 -0.000000170 0.000000492 7 7 0.000000022 -0.000000118 0.000000057 8 7 0.000000394 -0.000000409 0.000000365 9 7 -0.000000159 -0.000000263 -0.000000050 10 7 -0.000000647 -0.000000523 0.000000063 11 6 0.000000385 0.000000065 0.000000145 12 6 0.000000908 -0.000000413 0.000000563 13 6 0.000000223 -0.000000673 0.000000402 14 6 0.000000052 -0.000000178 0.000000127 15 6 0.000000439 0.000000271 0.000000153 16 6 0.000000347 0.000000902 -0.000000170 17 6 0.000000836 0.000001388 -0.000000182 18 6 0.000001307 0.000001254 0.000000106 19 6 0.000001430 0.000000771 0.000000373 20 6 0.000001155 0.000000275 0.000000445 21 6 0.000000104 -0.000000259 0.000000155 22 6 -0.000000341 -0.000000114 -0.000000146 23 6 -0.000001203 0.000000031 -0.000000591 24 6 -0.000000744 -0.000000145 -0.000000289 25 6 -0.000000728 -0.000000218 -0.000000254 26 6 -0.000001246 -0.000000121 -0.000000458 27 6 -0.000001142 -0.000000023 -0.000000424 28 6 -0.000000698 -0.000000360 -0.000000050 29 6 -0.000000276 -0.000000620 0.000000255 30 6 -0.000000228 -0.000000366 0.000000104 31 6 -0.000000567 -0.000000676 -0.000000541 32 1 0.000000209 0.000000319 -0.000000027 33 1 0.000001245 -0.000000657 0.000000851 34 1 -0.000000089 0.000000982 -0.000000427 35 1 0.000001536 0.000001580 0.000000072 36 1 0.000000365 -0.000000563 0.000000383 37 1 -0.000001592 0.000000162 -0.000000808 38 1 -0.000001595 0.000000026 -0.000000774 39 1 -0.000001533 -0.000000124 -0.000000711 40 1 0.000000197 -0.000000696 0.000000327 41 1 0.000000145 -0.000000500 0.000000248 42 1 0.000000605 -0.000000848 0.000000624 43 1 -0.000000121 -0.000001019 0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001904 RMS 0.000000658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000326 RMS 0.000000066 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 25 26 28 39 90 DE= -9.55D-12 DEPred=-1.99D-11 R= 4.80D-01 Trust test= 4.80D-01 RLast= 4.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 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 1 0 1 0 Eigenvalues --- 0.00029 0.00105 0.00314 0.00660 0.00842 Eigenvalues --- 0.01124 0.01374 0.01514 0.01662 0.01832 Eigenvalues --- 0.01871 0.01943 0.02009 0.02031 0.02100 Eigenvalues --- 0.02123 0.02171 0.02177 0.02194 0.02217 Eigenvalues --- 0.02232 0.02239 0.02273 0.02345 0.02395 Eigenvalues --- 0.02505 0.02570 0.02573 0.02642 0.02833 Eigenvalues --- 0.03032 0.03877 0.03984 0.05241 0.05635 Eigenvalues --- 0.05743 0.05875 0.06539 0.06739 0.07408 Eigenvalues --- 0.07499 0.08144 0.09200 0.10106 0.12510 Eigenvalues --- 0.12924 0.14001 0.15595 0.15883 0.15930 Eigenvalues --- 0.15962 0.15992 0.16002 0.16016 0.16076 Eigenvalues --- 0.16527 0.17635 0.19549 0.20325 0.21264 Eigenvalues --- 0.22017 0.22294 0.22872 0.22931 0.23947 Eigenvalues --- 0.24024 0.24296 0.24361 0.24777 0.25000 Eigenvalues --- 0.25105 0.25803 0.26121 0.26495 0.27967 Eigenvalues --- 0.29269 0.29774 0.30414 0.31739 0.32240 Eigenvalues --- 0.33094 0.33986 0.34389 0.34920 0.35036 Eigenvalues --- 0.35159 0.35310 0.35382 0.35439 0.35474 Eigenvalues --- 0.35482 0.35597 0.35614 0.35866 0.35885 Eigenvalues --- 0.36011 0.36177 0.36744 0.40321 0.42271 Eigenvalues --- 0.42756 0.43466 0.43802 0.46045 0.46227 Eigenvalues --- 0.46861 0.47599 0.48203 0.48819 0.49048 Eigenvalues --- 0.50735 0.51089 0.51841 0.53362 0.53687 Eigenvalues --- 0.54276 0.56051 0.57176 0.58807 0.60739 Eigenvalues --- 0.64869 0.67371 1.30018 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-9.34490405D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37134 0.62866 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001003 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 -0.00000 -0.00000 -0.00000 3.29531 R2 3.24083 0.00000 0.00000 -0.00000 0.00000 3.24083 R3 2.54101 0.00000 0.00000 0.00000 0.00000 2.54101 R4 2.55794 0.00000 0.00000 -0.00000 -0.00000 2.55794 R5 1.85483 0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60610 -0.00000 0.00000 -0.00000 -0.00000 2.60610 R7 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R8 2.49689 -0.00000 -0.00000 0.00000 -0.00000 2.49689 R9 2.56053 0.00000 -0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53144 0.00000 0.00000 -0.00000 0.00000 2.53144 R12 2.74701 0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60338 0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 0.00000 -0.00000 0.00000 -0.00000 2.86524 R19 2.05061 0.00000 -0.00000 -0.00000 -0.00000 2.05061 R20 2.06492 -0.00000 -0.00000 0.00000 0.00000 2.06492 R21 2.96306 -0.00000 0.00000 0.00000 0.00000 2.96306 R22 2.77293 -0.00000 0.00000 -0.00000 -0.00000 2.77293 R23 2.79377 -0.00000 -0.00000 -0.00000 -0.00000 2.79377 R24 2.77556 -0.00000 0.00000 -0.00000 -0.00000 2.77556 R25 2.98648 0.00000 -0.00000 0.00000 -0.00000 2.98648 R26 2.54024 -0.00000 0.00000 0.00000 0.00000 2.54024 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73281 -0.00000 -0.00000 -0.00000 -0.00000 2.73281 R29 2.54925 0.00000 -0.00000 0.00000 0.00000 2.54925 R30 2.05726 -0.00000 -0.00000 0.00000 0.00000 2.05726 R31 2.51985 0.00000 0.00000 0.00000 0.00000 2.51985 R32 2.79168 -0.00000 -0.00000 0.00000 -0.00000 2.79168 R33 2.04989 -0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 -0.00000 0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 0.00000 -0.00000 2.61407 R40 2.04781 0.00000 -0.00000 0.00000 0.00000 2.04781 R41 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 -0.00000 -0.00000 -0.00000 2.64082 R44 2.70927 -0.00000 -0.00000 -0.00000 -0.00000 2.70927 R45 2.61590 -0.00000 -0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 -0.00000 0.00000 0.00000 2.04566 A1 1.55364 0.00000 0.00000 -0.00000 0.00000 1.55364 A2 1.86980 -0.00000 -0.00000 0.00000 -0.00000 1.86980 A3 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-0.00022 D109 -0.00026 -0.00000 -0.00000 0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00005 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 0.000010 0.000004 NO Predicted change in Energy=-1.066283D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732995 5.276218 7.319070 2 9 0 -1.124211 7.878392 3.771777 3 9 0 3.834141 9.718476 3.960918 4 8 0 3.139144 5.677429 4.877612 5 1 0 3.376330 5.429709 3.957945 6 7 0 5.318614 7.406526 0.969550 7 7 0 4.495098 6.001976 2.519046 8 7 0 4.997057 7.113104 3.110133 9 7 0 2.016961 7.547547 8.471805 10 7 0 -0.448114 9.374172 15.437732 11 6 0 4.708263 6.228166 1.237142 12 6 0 5.478257 7.936433 2.169361 13 6 0 4.934060 7.260098 4.554964 14 6 0 3.530427 6.987309 5.059261 15 6 0 2.380805 8.044516 4.920492 16 6 0 1.044589 7.520263 4.566444 17 6 0 0.090857 8.347815 4.105434 18 6 0 0.283454 9.778348 4.193771 19 6 0 1.558921 10.217524 4.182565 20 6 0 2.589588 9.395874 4.384299 21 6 0 3.039579 7.615159 6.291355 22 6 0 2.290481 6.927915 7.363241 23 6 0 1.090010 5.482135 8.895552 24 6 0 1.333198 6.743673 9.357344 25 6 0 0.942604 7.293543 10.668632 26 6 0 0.246616 6.522443 11.606410 27 6 0 -0.113195 7.052127 12.832586 28 6 0 0.221112 8.374173 13.142849 29 6 0 0.916117 9.154760 12.215191 30 6 0 1.270800 8.614318 10.991122 31 6 0 -0.149263 8.927520 14.412524 32 1 0 4.413414 5.519011 0.476986 33 1 0 5.925082 8.892326 2.399090 34 1 0 0.837687 6.466678 4.694714 35 1 0 -0.579349 10.398574 4.430552 36 1 0 3.646628 8.420326 6.691222 37 1 0 0.580434 4.667287 9.387230 38 1 0 -0.020306 5.496203 11.383054 39 1 0 -0.652155 6.446680 13.551889 40 1 0 1.175045 10.179324 12.455937 41 1 0 1.809090 9.212589 10.267133 42 1 0 5.278728 8.256716 4.810840 43 1 0 5.595408 6.522622 5.016227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245781 0.000000 3 F 5.951946 5.292158 0.000000 4 O 2.845863 4.923749 4.201597 0.000000 5 H 3.744499 5.126946 4.313134 0.981535 0.000000 6 N 7.596794 7.041671 4.061657 4.797168 4.075632 7 N 5.585353 6.055320 4.040821 2.739850 1.910382 8 N 5.634128 6.204302 2.977276 2.938875 2.485832 9 N 2.562884 5.662745 5.325709 4.204148 5.167984 10 N 9.352174 11.780874 12.254531 11.749488 12.726771 11 C 6.837271 6.570036 4.512794 4.002308 3.132786 12 C 6.900959 6.794387 3.014710 4.231924 3.728377 13 C 4.671497 6.139895 2.757959 2.414678 2.476546 14 C 3.356387 4.910937 2.959371 1.379088 1.913834 15 C 3.719719 3.692192 2.415597 2.485965 2.958849 16 C 3.617539 2.337401 3.602832 2.807138 3.190251 17 C 4.739069 1.344647 3.988956 4.125443 4.396752 18 C 5.669024 2.401965 3.558818 5.043823 5.341550 19 C 5.855294 3.583223 2.339829 4.857228 5.126071 20 C 5.130126 4.058354 1.353601 3.791069 4.065858 21 C 2.869496 4.873880 3.238242 2.400704 3.214716 22 C 1.743802 5.046002 4.663252 2.909003 3.875530 23 C 1.714972 6.074364 7.058856 4.514524 5.441505 24 C 2.543192 6.206851 6.650232 4.946344 5.920676 25 C 3.989221 7.223599 7.696409 6.400978 7.377684 26 C 4.705708 8.068410 9.029868 7.372753 8.335959 27 C 6.079567 9.154405 10.069626 8.703397 9.673070 28 C 6.767535 9.480121 9.958363 9.170686 10.148288 29 C 6.299396 8.779709 8.773007 8.418654 9.386734 30 C 4.984026 7.641767 7.563970 7.034986 8.002536 31 C 8.197073 10.736699 11.212903 10.596757 11.574227 32 H 7.352394 6.862041 5.487153 4.584144 3.633262 33 H 7.406486 7.252921 2.737492 4.923423 4.573389 34 H 3.017618 2.587236 4.482341 2.439892 2.839515 35 H 6.318940 2.661236 4.490209 6.026298 6.368703 36 H 3.733846 5.619409 3.029012 3.327192 4.060500 37 H 2.444684 6.689568 8.096047 5.282427 6.154304 38 H 4.431527 8.051395 9.368695 7.234344 8.165403 39 H 6.775467 9.895616 11.082338 9.497830 10.454984 40 H 7.123142 9.273375 8.913389 9.030822 9.981000 41 H 4.918525 7.250793 6.642673 6.581287 7.521455 42 H 5.267524 6.497723 2.223947 3.351865 3.512623 43 H 4.666352 6.967068 3.798582 2.601306 2.690488 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197844 6.630633 6.149572 0.000000 10 N 15.698888 14.237258 13.664993 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830979 15.431862 12 C 1.321300 2.197955 1.339581 7.200876 14.602694 13 C 3.608950 2.433212 1.453655 4.892212 12.323626 14 C 4.483201 2.890356 2.442524 3.774905 11.368315 15 C 4.964645 3.795939 3.315072 3.604329 10.971924 16 C 5.587296 4.289877 4.231858 4.024687 11.128794 17 C 6.168407 5.236117 5.156155 4.838957 11.391439 18 C 6.432261 5.899461 5.522305 5.126704 11.274982 19 C 5.688626 5.399933 4.754820 5.073082 11.463779 20 C 4.802666 4.316096 3.553934 4.522380 11.463267 21 C 5.793025 4.353299 3.768813 2.409291 9.945569 22 C 7.090695 5.402215 5.044678 1.299104 8.870258 23 C 9.187268 7.247391 7.169111 2.303199 7.766203 24 C 9.310103 7.570340 7.251758 1.377652 6.860300 25 C 10.641166 8.983546 8.579163 2.458619 5.385855 26 C 11.817342 10.044933 9.752041 3.743088 4.826390 27 C 13.052271 11.344968 10.983829 4.878465 3.505831 28 C 13.232917 11.694421 11.182815 5.072183 2.591206 29 C 12.202571 10.805757 10.184523 4.219944 3.506286 30 C 10.875453 9.433796 8.845825 2.835792 4.827462 31 C 14.591939 13.098997 12.550728 6.472171 1.157524 32 H 2.150516 2.099985 3.132928 8.589242 16.196316 33 H 2.149183 3.226976 2.128954 7.345728 14.520882 34 H 5.902446 4.280903 4.497680 4.101876 11.203538 35 H 7.464372 6.980970 6.605613 5.585778 11.055526 36 H 6.046558 4.896465 4.044340 2.566717 9.704544 37 H 10.040474 8.017352 8.055465 3.346268 7.734421 38 H 11.857254 9.960688 9.809665 4.102906 5.626907 39 H 13.960181 12.182594 11.890668 5.843230 3.488302 40 H 12.521767 11.278953 10.552418 4.848543 3.489129 41 H 10.100677 8.806562 8.111327 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954262 12.123377 43 H 4.151325 2.778069 2.083239 5.079052 12.379955 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070895 3.611980 1.516217 0.000000 15 C 4.720515 4.144227 2.695929 1.567985 0.000000 16 C 5.116275 5.057333 3.898179 2.589652 1.478400 17 C 5.834419 5.739486 4.984157 3.819870 2.449524 18 C 6.397217 5.871701 5.300961 4.368273 2.816590 19 C 5.874424 4.961609 4.502956 3.884549 2.437620 20 C 4.942445 3.921777 3.176038 2.672440 1.468761 21 C 5.500303 4.800126 2.594260 1.467374 1.580378 22 C 6.623022 6.177008 3.871083 2.617121 2.687374 23 C 8.502915 8.397734 6.064534 4.789396 4.902352 24 C 8.808774 8.382798 6.024597 4.833291 4.740815 25 C 10.211181 9.655209 7.301354 6.185115 5.972729 26 C 11.292237 10.882433 8.499363 7.339257 7.181433 27 C 12.584900 12.072726 9.697271 8.585149 8.355005 28 C 12.902935 12.175658 9.859251 8.844171 8.507650 29 C 11.977599 11.100277 8.855094 7.920846 7.522671 30 C 10.613671 9.797229 7.528447 6.552866 6.197526 31 C 14.299398 13.510969 11.215702 10.236605 9.863043 32 H 1.080589 3.137188 4.464567 4.892116 5.500402 33 H 3.150956 1.079889 2.879946 4.054623 4.431495 34 H 5.195484 5.483838 4.174844 2.766731 2.218505 35 H 7.453121 6.918794 6.345328 5.377942 3.813678 36 H 5.973243 4.902678 2.750856 2.174934 2.208851 37 H 9.268185 9.315236 7.001966 5.728549 5.882071 38 H 11.217605 11.003684 8.618578 7.404152 7.350098 39 H 13.432603 13.013964 10.621304 9.482141 9.287246 40 H 12.407926 11.373734 9.223743 8.393307 7.924278 41 H 9.942471 8.981385 6.797539 5.919190 5.502529 42 H 4.148706 2.668296 1.085134 2.174779 2.907750 43 H 3.892970 3.180760 1.092710 2.117057 3.557949 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446140 0.000000 19 C 2.772565 2.378439 1.349006 0.000000 20 C 2.436824 2.723940 2.345387 1.333447 0.000000 21 C 2.638997 3.742992 4.083561 3.662191 2.647697 22 C 3.118525 4.179446 4.711546 4.633941 3.879998 23 C 4.785103 5.670596 6.419869 6.697465 6.157718 24 C 4.862007 5.630208 6.080600 6.236740 5.774414 25 C 6.107250 6.701681 6.966531 7.141329 6.828264 26 C 7.154966 7.721456 8.096264 8.395788 8.118190 27 C 8.359948 8.825170 9.067454 9.361548 9.174516 28 C 8.658060 9.038392 9.058785 9.245235 9.130485 29 C 7.822495 8.191481 8.070458 8.128084 8.011336 30 C 6.521091 6.991136 6.966620 7.000695 6.782340 31 C 10.017533 10.326172 10.263239 10.451510 10.406054 32 H 5.663713 6.312865 7.000930 6.629892 5.798578 33 H 5.513546 6.102973 5.986141 4.899009 3.914095 34 H 1.081342 2.108004 3.394889 3.853741 3.427200 35 H 3.307615 2.181855 1.088657 2.160202 3.324110 36 H 3.477845 4.397165 4.403683 3.725829 2.718625 37 H 5.620933 6.456263 7.292678 7.671447 7.171161 38 H 7.190062 7.817148 8.373459 8.753963 8.426241 39 H 9.207049 9.664465 9.977461 10.338876 10.161267 40 H 8.326567 8.617469 8.319801 8.282361 8.232014 41 H 5.995523 6.454974 6.287557 6.172070 5.937214 42 H 4.304651 5.236401 5.258222 4.251642 2.951456 43 H 4.680549 5.870345 6.284349 5.535388 4.205932 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365237 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447337 6.306966 5.211373 4.269111 2.794650 29 C 6.478526 5.512634 4.953627 3.762258 2.420057 30 C 5.120030 4.128586 3.772886 2.484439 1.398628 31 C 8.822947 7.722898 6.621440 5.702782 4.228332 32 H 6.331520 7.342504 9.050891 9.478834 10.911697 33 H 5.010690 6.458486 8.786999 8.609263 9.786037 34 H 2.952389 3.073173 4.322041 4.697061 6.031783 35 H 4.930175 5.374204 6.847946 6.425684 7.132405 36 H 1.084756 2.125567 4.475302 3.907855 4.939754 37 H 4.931712 3.482991 1.079533 2.208829 2.944551 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228584 6.869501 5.064283 4.650165 3.402000 40 H 6.932062 6.144217 5.894671 4.629253 3.402384 41 H 4.457880 3.726132 4.039133 2.673899 2.143534 42 H 2.759948 4.148504 6.475224 6.207029 7.351422 43 H 3.058080 4.073731 6.035759 6.087742 7.361561 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433682 2.452539 3.717616 32 H 11.926155 13.247697 13.643732 12.776354 11.401930 33 H 11.074118 12.194465 12.175062 11.023359 9.775615 34 H 6.937148 8.214128 8.682724 7.986834 6.666686 35 H 8.197534 9.055948 8.980148 8.023970 7.046113 36 H 6.270656 7.329706 7.304778 6.205587 4.916435 37 H 2.911666 4.247242 5.289121 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867357 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631897 9.740241 9.747598 8.640791 7.374771 43 H 8.487644 9.693503 9.917323 8.980479 7.666603 31 32 33 34 35 31 C 0.000000 32 H 15.054407 0.000000 33 H 13.461854 4.166399 0.000000 34 H 10.073016 5.610091 6.085659 0.000000 35 H 10.098948 8.022998 6.978770 4.187789 0.000000 36 H 8.618848 6.900893 4.882268 3.961431 5.184879 37 H 6.628396 9.737023 9.759627 5.032265 7.665599 38 H 4.579111 11.772880 11.295703 6.812626 8.525436 39 H 2.673605 14.052531 13.176728 8.981625 9.940903 40 H 2.673769 13.255218 11.196400 8.610118 8.217832 41 H 4.593547 10.782950 8.885385 6.287727 6.416922 42 H 11.050132 5.198662 2.576492 4.789631 6.248939 43 H 11.272763 4.796775 3.545926 4.768900 7.313935 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634017 2.243057 0.000000 39 H 8.333280 4.693602 2.450813 0.000000 40 H 6.514194 6.336645 4.950915 4.297953 0.000000 41 H 4.097727 4.789948 4.289929 4.949505 2.475368 42 H 2.495267 7.476718 8.882240 10.717161 8.887302 43 H 3.194469 6.906366 8.551390 10.578059 9.394698 41 42 43 41 H 0.000000 42 H 6.536300 0.000000 43 H 7.010289 1.774698 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): 0.3202112 0.0637646 0.0616383 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 2859.4092493228 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2670. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1031 316. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2670. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 2465 2408. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 A.U. after 3 cycles NFock= 3 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 -0.000000969 0.000000047 -0.000000484 2 9 0.000000606 0.000001935 -0.000000445 3 9 0.000001483 -0.000000126 0.000000587 4 8 -0.000000446 -0.000000028 -0.000000187 5 1 -0.000000408 0.000000076 -0.000000241 6 7 0.000000893 -0.000000092 0.000000438 7 7 0.000000032 -0.000000114 0.000000064 8 7 0.000000395 -0.000000404 0.000000315 9 7 -0.000000290 -0.000000243 0.000000009 10 7 -0.000000693 -0.000000483 0.000000027 11 6 0.000000341 0.000000018 0.000000216 12 6 0.000000925 -0.000000430 0.000000610 13 6 0.000000266 -0.000000688 0.000000396 14 6 -0.000000009 -0.000000106 0.000000070 15 6 0.000000542 0.000000099 0.000000107 16 6 0.000000352 0.000000891 -0.000000205 17 6 0.000000793 0.000001366 -0.000000211 18 6 0.000001299 0.000001357 0.000000165 19 6 0.000001280 0.000000793 0.000000387 20 6 0.000001139 0.000000309 0.000000476 21 6 0.000000120 -0.000000256 0.000000156 22 6 -0.000000350 -0.000000084 -0.000000129 23 6 -0.000001161 0.000000063 -0.000000563 24 6 -0.000000740 -0.000000120 -0.000000290 25 6 -0.000000718 -0.000000247 -0.000000257 26 6 -0.000001148 -0.000000146 -0.000000515 27 6 -0.000001171 -0.000000269 -0.000000477 28 6 -0.000000679 -0.000000376 -0.000000182 29 6 -0.000000214 -0.000000470 0.000000038 30 6 -0.000000250 -0.000000403 0.000000039 31 6 -0.000000654 -0.000000581 -0.000000169 32 1 0.000000202 0.000000327 -0.000000031 33 1 0.000001245 -0.000000655 0.000000848 34 1 -0.000000076 0.000000995 -0.000000439 35 1 0.000001582 0.000001541 0.000000136 36 1 0.000000391 -0.000000563 0.000000388 37 1 -0.000001576 0.000000169 -0.000000807 38 1 -0.000001538 0.000000030 -0.000000732 39 1 -0.000001516 -0.000000144 -0.000000662 40 1 0.000000139 -0.000000642 0.000000323 41 1 0.000000102 -0.000000493 0.000000260 42 1 0.000000599 -0.000000846 0.000000621 43 1 -0.000000122 -0.000001004 0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001935 RMS 0.000000651 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 0.000000046 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 25 26 28 39 91 DE= -1.82D-11 DEPred=-1.07D-11 R= 1.71D+00 Trust test= 1.71D+00 RLast= 2.77D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 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 1 0 1 0 Eigenvalues --- 0.00025 0.00111 0.00205 0.00378 0.00849 Eigenvalues --- 0.01171 0.01303 0.01538 0.01648 0.01832 Eigenvalues --- 0.01868 0.01928 0.02010 0.02018 0.02096 Eigenvalues --- 0.02121 0.02157 0.02170 0.02190 0.02218 Eigenvalues --- 0.02231 0.02237 0.02260 0.02339 0.02410 Eigenvalues --- 0.02449 0.02550 0.02571 0.02649 0.02795 Eigenvalues --- 0.03133 0.03716 0.03955 0.05205 0.05607 Eigenvalues --- 0.05674 0.05877 0.06545 0.06734 0.07339 Eigenvalues --- 0.07513 0.08561 0.09182 0.10133 0.12405 Eigenvalues --- 0.13137 0.13973 0.15615 0.15880 0.15943 Eigenvalues --- 0.15979 0.15996 0.16002 0.16017 0.16108 Eigenvalues --- 0.16582 0.17619 0.19712 0.20344 0.21352 Eigenvalues --- 0.21994 0.22400 0.22833 0.22880 0.23919 Eigenvalues --- 0.24097 0.24260 0.24480 0.24704 0.24989 Eigenvalues --- 0.25187 0.25845 0.26195 0.26838 0.28299 Eigenvalues --- 0.29550 0.29779 0.30787 0.31799 0.32035 Eigenvalues --- 0.33048 0.34081 0.34466 0.34934 0.35037 Eigenvalues --- 0.35169 0.35334 0.35384 0.35438 0.35476 Eigenvalues --- 0.35495 0.35604 0.35674 0.35857 0.35921 Eigenvalues --- 0.36022 0.36172 0.36805 0.40250 0.42239 Eigenvalues --- 0.42754 0.43049 0.43746 0.46052 0.46434 Eigenvalues --- 0.46876 0.47804 0.48275 0.48841 0.49604 Eigenvalues --- 0.50901 0.51627 0.51802 0.53332 0.53738 Eigenvalues --- 0.54145 0.56076 0.57217 0.59137 0.60661 Eigenvalues --- 0.64877 0.67445 1.34768 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-6.04677789D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59952 0.40048 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001044 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.24083 -0.00000 -0.00000 0.00000 0.00000 3.24083 R3 2.54101 -0.00000 -0.00000 0.00000 -0.00000 2.54101 R4 2.55794 0.00000 0.00000 0.00000 0.00000 2.55794 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60610 0.00000 0.00000 0.00000 0.00000 2.60610 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49689 -0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 -0.00000 -0.00000 2.49263 R11 2.53144 -0.00000 -0.00000 -0.00000 -0.00000 2.53144 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60338 -0.00000 -0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06492 -0.00000 -0.00000 0.00000 0.00000 2.06492 R21 2.96306 -0.00000 -0.00000 -0.00000 -0.00000 2.96306 R22 2.77293 0.00000 0.00000 0.00000 0.00000 2.77293 R23 2.79377 -0.00000 0.00000 0.00000 0.00000 2.79377 R24 2.77556 0.00000 0.00000 0.00000 0.00000 2.77556 R25 2.98648 -0.00000 0.00000 -0.00000 -0.00000 2.98648 R26 2.54024 0.00000 -0.00000 -0.00000 -0.00000 2.54024 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73281 0.00000 0.00000 0.00000 0.00000 2.73281 R29 2.54925 -0.00000 -0.00000 -0.00000 -0.00000 2.54925 R30 2.05726 -0.00000 -0.00000 -0.00000 -0.00000 2.05726 R31 2.51985 0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 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 0.000010 0.000004 NO Predicted change in Energy=-9.606209D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733006 5.276213 7.319071 2 9 0 -1.124217 7.878400 3.771805 3 9 0 3.834137 9.718474 3.960905 4 8 0 3.139146 5.677427 4.877609 5 1 0 3.376329 5.429708 3.957940 6 7 0 5.318617 7.406523 0.969544 7 7 0 4.495095 6.001975 2.519041 8 7 0 4.997056 7.113103 3.110127 9 7 0 2.016966 7.547544 8.471804 10 7 0 -0.448131 9.374180 15.437721 11 6 0 4.708262 6.228163 1.237137 12 6 0 5.478260 7.936430 2.169355 13 6 0 4.934061 7.260098 4.554958 14 6 0 3.530429 6.987307 5.059257 15 6 0 2.380808 8.044515 4.920494 16 6 0 1.044589 7.520264 4.566451 17 6 0 0.090854 8.347820 4.105455 18 6 0 0.283453 9.778353 4.193800 19 6 0 1.558920 10.217525 4.182583 20 6 0 2.589589 9.395874 4.384302 21 6 0 3.039585 7.615156 6.291355 22 6 0 2.290488 6.927912 7.363241 23 6 0 1.090019 5.482131 8.895553 24 6 0 1.333203 6.743671 9.357343 25 6 0 0.942605 7.293542 10.668629 26 6 0 0.246615 6.522443 11.606407 27 6 0 -0.113200 7.052129 12.832581 28 6 0 0.221103 8.374177 13.142842 29 6 0 0.916110 9.154763 12.215184 30 6 0 1.270798 8.614319 10.991117 31 6 0 -0.149276 8.927526 14.412515 32 1 0 4.413412 5.519009 0.476982 33 1 0 5.925086 8.892322 2.399083 34 1 0 0.837688 6.466679 4.694716 35 1 0 -0.579346 10.398578 4.430595 36 1 0 3.646636 8.420322 6.691222 37 1 0 0.580444 4.667283 9.387231 38 1 0 -0.020304 5.496202 11.383052 39 1 0 -0.652161 6.446683 13.551883 40 1 0 1.175036 10.179327 12.455928 41 1 0 1.809089 9.212589 10.267129 42 1 0 5.278728 8.256717 4.810833 43 1 0 5.595411 6.522623 5.016221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245779 0.000000 3 F 5.951951 5.292155 0.000000 4 O 2.845864 4.923753 4.201597 0.000000 5 H 3.744500 5.126954 4.313132 0.981535 0.000000 6 N 7.596797 7.041693 4.061655 4.797169 4.075633 7 N 5.585352 6.055333 4.040817 2.739849 1.910381 8 N 5.634128 6.204312 2.977274 2.938875 2.485832 9 N 2.562884 5.662728 5.325717 4.204149 5.167985 10 N 9.352174 11.780833 12.254536 11.749490 12.726772 11 C 6.837272 6.570056 4.512790 4.002308 3.132785 12 C 6.900961 6.794403 3.014710 4.231924 3.728378 13 C 4.671496 6.139899 2.757961 2.414678 2.476547 14 C 3.356387 4.910938 2.959373 1.379088 1.913834 15 C 3.719720 3.692192 2.415598 2.485965 2.958849 16 C 3.617541 2.337401 3.602831 2.807140 3.190254 17 C 4.739068 1.344647 3.988954 4.125445 4.396758 18 C 5.669020 2.401965 3.558818 5.043825 5.341556 19 C 5.855291 3.583221 2.339830 4.857228 5.126073 20 C 5.130128 4.058354 1.353601 3.791070 4.065859 21 C 2.869496 4.873877 3.238249 2.400705 3.214716 22 C 1.743802 5.045994 4.663259 2.909004 3.875531 23 C 1.714972 6.074351 7.058862 4.514525 5.441506 24 C 2.543193 6.206832 6.650239 4.946345 5.920677 25 C 3.989221 7.223572 7.696415 6.400979 7.377685 26 C 4.705709 8.068382 9.029874 7.372755 8.335960 27 C 6.079568 9.154372 10.069632 8.703398 9.673072 28 C 6.767535 9.480085 9.958369 9.170688 10.148289 29 C 6.299396 8.779674 8.773014 8.418656 9.386735 30 C 4.984025 7.641737 7.563977 7.034987 8.002536 31 C 8.197073 10.736660 11.212909 10.596759 11.574228 32 H 7.352396 6.862064 5.487148 4.584143 3.633261 33 H 7.406488 7.252936 2.737496 4.923424 4.573389 34 H 3.017622 2.587236 4.482338 2.439893 2.839516 35 H 6.318931 2.661238 4.490209 6.026298 6.368708 36 H 3.733845 5.619405 3.029024 3.327192 4.060500 37 H 2.444684 6.689555 8.096053 5.282428 6.154305 38 H 4.431527 8.051371 9.368701 7.234346 8.165405 39 H 6.775468 9.895584 11.082344 9.497831 10.454985 40 H 7.123142 9.273339 8.913395 9.030823 9.981001 41 H 4.918525 7.250764 6.642680 6.581288 7.521455 42 H 5.267524 6.497723 2.223950 3.351866 3.512623 43 H 4.666351 6.967072 3.798584 2.601308 2.690491 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197847 6.630633 6.149574 0.000000 10 N 15.698891 14.237259 13.664995 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830980 15.431863 12 C 1.321300 2.197955 1.339581 7.200879 14.602697 13 C 3.608950 2.433212 1.453655 4.892213 12.323630 14 C 4.483203 2.890356 2.442525 3.774906 11.368316 15 C 4.964651 3.795939 3.315073 3.604326 10.971917 16 C 5.587306 4.289881 4.231862 4.024679 11.128779 17 C 6.168426 5.236128 5.156164 4.838941 11.391407 18 C 6.432284 5.899472 5.522315 5.126685 11.274942 19 C 5.688644 5.399940 4.754826 5.073069 11.463752 20 C 4.802675 4.316098 3.553936 4.522377 11.463257 21 C 5.793029 4.353299 3.768814 2.409291 9.945569 22 C 7.090698 5.402215 5.044679 1.299104 8.870258 23 C 9.187270 7.247392 7.169111 2.303199 7.766203 24 C 9.310106 7.570340 7.251759 1.377652 6.860300 25 C 10.641169 8.983547 8.579165 2.458619 5.385856 26 C 11.817345 10.044933 9.752043 3.743088 4.826390 27 C 13.052274 11.344969 10.983831 4.878464 3.505831 28 C 13.232920 11.694421 11.182817 5.072183 2.591206 29 C 12.202574 10.805757 10.184525 4.219944 3.506286 30 C 10.875456 9.433796 8.845827 2.835791 4.827462 31 C 14.591942 13.098998 12.550730 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589243 16.196316 33 H 2.149183 3.226975 2.128954 7.345731 14.520887 34 H 5.902452 4.280904 4.497681 4.101872 11.203528 35 H 7.464397 6.980982 6.605622 5.585750 11.055470 36 H 6.046561 4.896465 4.044341 2.566718 9.704546 37 H 10.040477 8.017352 8.055466 3.346268 7.734421 38 H 11.857257 9.960689 9.809667 4.102906 5.626907 39 H 13.960184 12.182595 11.890670 5.843230 3.488302 40 H 12.521770 11.278953 10.552420 4.848543 3.489129 41 H 10.100680 8.806562 8.111328 2.457392 5.644127 42 H 3.934453 3.309116 2.068717 4.954264 12.123382 43 H 4.151323 2.778070 2.083239 5.079054 12.379961 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070896 3.611982 1.516217 0.000000 15 C 4.720519 4.144232 2.695928 1.567984 0.000000 16 C 5.116284 5.057341 3.898180 2.589653 1.478400 17 C 5.834436 5.739501 4.984160 3.819870 2.449525 18 C 6.397237 5.871718 5.300962 4.368273 2.816590 19 C 5.874437 4.961623 4.502956 3.884548 2.437619 20 C 4.942450 3.921784 3.176037 2.672440 1.468762 21 C 5.500304 4.800129 2.594259 1.467374 1.580378 22 C 6.623023 6.177010 3.871083 2.617122 2.687373 23 C 8.502916 8.397736 6.064535 4.789397 4.902351 24 C 8.808776 8.382801 6.024598 4.833292 4.740813 25 C 10.211182 9.655212 7.301356 6.185116 5.972725 26 C 11.292239 10.882436 8.499365 7.339258 7.181429 27 C 12.584901 12.072730 9.697274 8.585150 8.355000 28 C 12.902937 12.175661 9.859254 8.844172 8.507644 29 C 11.977601 11.100280 8.855097 7.920847 7.522665 30 C 10.613672 9.797232 7.528450 6.552867 6.197521 31 C 14.299399 13.510973 11.215705 10.236606 9.863036 32 H 1.080589 3.137188 4.464567 4.892117 5.500406 33 H 3.150956 1.079889 2.879945 4.054626 4.431500 34 H 5.195488 5.483842 4.174844 2.766731 2.218505 35 H 7.453142 6.918813 6.345328 5.377940 3.813676 36 H 5.973244 4.902680 2.750855 2.174935 2.208852 37 H 9.268186 9.315238 7.001966 5.728550 5.882070 38 H 11.217607 11.003687 8.618580 7.404153 7.350095 39 H 13.432604 13.013968 10.621308 9.482143 9.287241 40 H 12.407927 11.373738 9.223746 8.393307 7.924271 41 H 9.942472 8.981389 6.797541 5.919191 5.502523 42 H 4.148706 2.668296 1.085134 2.174779 2.907747 43 H 3.892970 3.180758 1.092710 2.117057 3.557947 16 17 18 19 20 16 C 0.000000 17 C 1.344238 0.000000 18 C 2.411879 1.446141 0.000000 19 C 2.772564 2.378438 1.349006 0.000000 20 C 2.436824 2.723940 2.345388 1.333446 0.000000 21 C 2.638997 3.742989 4.083555 3.662187 2.647697 22 C 3.118522 4.179438 4.711535 4.633933 3.879997 23 C 4.785099 5.670586 6.419856 6.697456 6.157716 24 C 4.862000 5.630191 6.080580 6.236727 5.774411 25 C 6.107239 6.701659 6.966504 7.141311 6.828258 26 C 7.154955 7.721434 8.096237 8.395770 8.118185 27 C 8.359935 8.825144 9.067423 9.361527 9.174509 28 C 8.658046 9.038364 9.058750 9.245211 9.130477 29 C 7.822480 8.191453 8.070423 8.128059 8.011328 30 C 6.521078 6.991111 6.966588 7.000673 6.782333 31 C 10.017518 10.326141 10.263201 10.451485 10.406045 32 H 5.663723 6.312884 7.000951 6.629906 5.798583 33 H 5.513554 6.102987 5.986158 4.899024 3.914103 34 H 1.081342 2.108004 3.394890 3.853739 3.427199 35 H 3.307615 2.181856 1.088656 2.160202 3.324110 36 H 3.477844 4.397162 4.403676 3.725824 2.718626 37 H 5.620930 6.456253 7.292665 7.671439 7.171160 38 H 7.190054 7.817128 8.373436 8.753948 8.426237 39 H 9.207036 9.664440 9.977431 10.338855 10.161260 40 H 8.326552 8.617440 8.319763 8.282335 8.232005 41 H 5.995510 6.454950 6.287526 6.172048 5.937206 42 H 4.304650 5.236400 5.258220 4.251639 2.951453 43 H 4.680551 5.870347 6.284350 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864287 3.588322 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447337 6.306966 5.211373 4.269112 2.794650 29 C 6.478525 5.512633 4.953627 3.762258 2.420057 30 C 5.120029 4.128586 3.772886 2.484439 1.398628 31 C 8.822947 7.722898 6.621440 5.702782 4.228332 32 H 6.331522 7.342506 9.050892 9.478835 10.911698 33 H 5.010693 6.458489 8.787001 8.609267 9.786041 34 H 2.952390 3.073173 4.322040 4.697058 6.031777 35 H 4.930165 5.374187 6.847925 6.425655 7.132367 36 H 1.084756 2.125567 4.475302 3.907856 4.939755 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307002 4.852672 2.724090 2.737088 2.160561 39 H 8.228584 6.869501 5.064283 4.650165 3.402000 40 H 6.932062 6.144216 5.894671 4.629252 3.402384 41 H 4.457880 3.726132 4.039133 2.673899 2.143534 42 H 2.759947 4.148505 6.475225 6.207031 7.351424 43 H 3.058078 4.073730 6.035759 6.087744 7.361564 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433682 2.452539 3.717616 32 H 11.926156 13.247698 13.643733 12.776354 11.401930 33 H 11.074122 12.194469 12.175066 11.023364 9.775619 34 H 6.937142 8.214120 8.682715 7.986825 6.666679 35 H 8.197495 9.055903 8.980098 8.023920 7.046067 36 H 6.270657 7.329707 7.304780 6.205589 4.916436 37 H 2.911666 4.247242 5.289121 5.314835 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144392 1.083716 2.155258 3.402931 3.867032 40 H 3.867357 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631900 9.740244 9.747602 8.640795 7.374774 43 H 8.487648 9.693508 9.917328 8.980484 7.666607 31 32 33 34 35 31 C 0.000000 32 H 15.054408 0.000000 33 H 13.461859 4.166399 0.000000 34 H 10.073007 5.610096 6.085664 0.000000 35 H 10.098895 8.023022 6.978788 4.187789 0.000000 36 H 8.618850 6.900894 4.882271 3.961432 5.184868 37 H 6.628396 9.737024 9.759630 5.032266 7.665579 38 H 4.579111 11.772881 11.295707 6.812621 8.525402 39 H 2.673605 14.052532 13.176732 8.981617 9.940859 40 H 2.673769 13.255218 11.196405 8.610108 8.217779 41 H 4.593547 10.782950 8.885389 6.287720 6.416878 42 H 11.050136 5.198661 2.576492 4.789630 6.248934 43 H 11.272769 4.796775 3.545923 4.768901 7.313932 36 37 38 39 40 36 H 0.000000 37 H 5.545746 0.000000 38 H 6.634018 2.243058 0.000000 39 H 8.333282 4.693603 2.450813 0.000000 40 H 6.514196 6.336645 4.950915 4.297953 0.000000 41 H 4.097729 4.789947 4.289929 4.949505 2.475368 42 H 2.495266 7.476719 8.882243 10.717165 8.887306 43 H 3.194466 6.906367 8.551394 10.578065 9.394703 41 42 43 41 H 0.000000 42 H 6.536303 0.000000 43 H 7.010291 1.774698 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): 0.3202114 0.0637647 0.0616383 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 2859.4094109598 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000006 -0.000005 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2662. Iteration 1 A*A^-1 deviation from orthogonality is 4.44D-15 for 3426 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1148. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3426 1148. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 A.U. after 3 cycles NFock= 3 Conv=0.37D-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 -0.000000966 0.000000163 -0.000000496 2 9 0.000000604 0.000001919 -0.000000515 3 9 0.000001329 -0.000000120 0.000000730 4 8 -0.000000501 -0.000000023 -0.000000141 5 1 -0.000000387 0.000000122 -0.000000215 6 7 0.000000831 -0.000000147 0.000000529 7 7 0.000000083 -0.000000155 0.000000065 8 7 0.000000411 -0.000000389 0.000000341 9 7 -0.000000245 -0.000000214 -0.000000072 10 7 -0.000000702 -0.000000443 0.000000201 11 6 0.000000380 0.000000081 0.000000084 12 6 0.000000906 -0.000000407 0.000000572 13 6 0.000000316 -0.000000680 0.000000392 14 6 0.000000106 -0.000000179 0.000000125 15 6 0.000000425 0.000000320 0.000000027 16 6 0.000000442 0.000000848 -0.000000115 17 6 0.000000705 0.000001434 -0.000000148 18 6 0.000001288 0.000001171 0.000000094 19 6 0.000001600 0.000000823 0.000000378 20 6 0.000001114 0.000000241 0.000000440 21 6 0.000000084 -0.000000265 0.000000167 22 6 -0.000000332 -0.000000124 -0.000000153 23 6 -0.000001237 0.000000000 -0.000000552 24 6 -0.000000705 -0.000000177 -0.000000299 25 6 -0.000000744 -0.000000249 -0.000000254 26 6 -0.000001223 -0.000000162 -0.000000429 27 6 -0.000001151 -0.000000212 -0.000000490 28 6 -0.000000663 -0.000000343 -0.000000136 29 6 -0.000000230 -0.000000554 0.000000100 30 6 -0.000000231 -0.000000282 0.000000099 31 6 -0.000000584 -0.000000693 -0.000000483 32 1 0.000000195 0.000000319 -0.000000020 33 1 0.000001239 -0.000000662 0.000000844 34 1 -0.000000100 0.000000977 -0.000000403 35 1 0.000001496 0.000001601 0.000000034 36 1 0.000000373 -0.000000581 0.000000368 37 1 -0.000001576 0.000000168 -0.000000807 38 1 -0.000001555 0.000000034 -0.000000744 39 1 -0.000001513 -0.000000149 -0.000000682 40 1 0.000000165 -0.000000654 0.000000316 41 1 0.000000105 -0.000000497 0.000000267 42 1 0.000000604 -0.000000862 0.000000621 43 1 -0.000000155 -0.000000998 0.000000359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001919 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000311 RMS 0.000000044 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 25 26 28 39 92 DE= 2.27D-12 DEPred=-9.61D-12 R=-2.37D-01 Trust test=-2.37D-01 RLast= 3.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 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 1 0 1 0 Eigenvalues --- 0.00043 0.00108 0.00298 0.00365 0.00785 Eigenvalues --- 0.01086 0.01356 0.01520 0.01649 0.01831 Eigenvalues --- 0.01873 0.01929 0.02007 0.02017 0.02100 Eigenvalues --- 0.02122 0.02161 0.02171 0.02188 0.02216 Eigenvalues --- 0.02231 0.02236 0.02260 0.02344 0.02401 Eigenvalues --- 0.02491 0.02561 0.02581 0.02645 0.02813 Eigenvalues --- 0.03112 0.03816 0.03988 0.05087 0.05628 Eigenvalues --- 0.05675 0.05864 0.06548 0.06737 0.07440 Eigenvalues --- 0.07449 0.07956 0.09190 0.10077 0.12448 Eigenvalues --- 0.13055 0.13817 0.15603 0.15876 0.15939 Eigenvalues --- 0.15963 0.15998 0.16002 0.16015 0.16100 Eigenvalues --- 0.16496 0.17741 0.19765 0.20317 0.21355 Eigenvalues --- 0.22007 0.22346 0.22836 0.22946 0.23951 Eigenvalues --- 0.24016 0.24258 0.24365 0.24713 0.24991 Eigenvalues --- 0.25177 0.25779 0.26172 0.26834 0.28233 Eigenvalues --- 0.29382 0.29729 0.30441 0.31788 0.32234 Eigenvalues --- 0.33087 0.33907 0.34394 0.34928 0.35077 Eigenvalues --- 0.35146 0.35313 0.35390 0.35426 0.35476 Eigenvalues --- 0.35490 0.35594 0.35657 0.35867 0.35893 Eigenvalues --- 0.36012 0.36166 0.36730 0.40229 0.42255 Eigenvalues --- 0.42757 0.43257 0.43447 0.46029 0.46262 Eigenvalues --- 0.46825 0.47612 0.48074 0.48765 0.49498 Eigenvalues --- 0.50961 0.51284 0.51872 0.53364 0.53679 Eigenvalues --- 0.54391 0.56020 0.57185 0.59016 0.60790 Eigenvalues --- 0.64887 0.67300 1.31715 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-2.73448446D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.33737382D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005142 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.24083 -0.00000 0.00000 -0.00000 -0.00000 3.24083 R3 2.54101 0.00000 0.00000 0.00000 0.00000 2.54102 R4 2.55794 -0.00000 0.00000 0.00000 0.00000 2.55794 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60610 -0.00000 0.00000 -0.00000 -0.00000 2.60610 R7 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49689 -0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56053 0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53144 0.00000 0.00000 0.00000 0.00000 2.53144 R12 2.74701 0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60338 0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 -0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 0.00000 0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R20 2.06492 -0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96306 -0.00000 0.00000 0.00001 0.00001 2.96307 R22 2.77293 -0.00000 0.00000 -0.00000 -0.00000 2.77293 R23 2.79377 -0.00000 0.00000 -0.00000 -0.00000 2.79377 R24 2.77556 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R25 2.98648 0.00000 0.00000 -0.00000 -0.00000 2.98648 R26 2.54024 0.00000 0.00000 0.00000 0.00000 2.54024 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73281 -0.00000 0.00000 -0.00000 -0.00000 2.73281 R29 2.54925 0.00000 0.00000 0.00000 0.00000 2.54925 R30 2.05726 0.00000 0.00000 0.00000 0.00000 2.05726 R31 2.51985 -0.00000 0.00000 0.00000 0.00000 2.51985 R32 2.79168 -0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 0.00000 0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 -0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 -0.00000 0.00000 0.00000 0.00000 2.04781 R41 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R44 2.70927 -0.00000 0.00000 0.00000 0.00000 2.70927 R45 2.61590 -0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 -0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 0.00000 0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 -0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79678 0.00000 0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 0.00000 -0.00000 -0.00000 1.79616 A5 1.90786 -0.00000 0.00000 -0.00000 -0.00000 1.90786 A6 2.09492 0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 -0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A9 1.99789 -0.00000 0.00000 0.00000 0.00000 1.99789 A10 2.15941 0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12589 -0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 -0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21201 -0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93105 -0.00000 0.00000 -0.00000 -0.00000 1.93105 A16 1.88965 0.00000 0.00000 0.00000 0.00000 1.88965 A17 1.90190 0.00000 0.00000 -0.00000 -0.00000 1.90190 A18 1.96151 -0.00000 0.00000 0.00000 0.00000 1.96152 A19 1.87389 0.00000 0.00000 -0.00000 -0.00000 1.87388 A20 1.90506 -0.00000 0.00000 0.00000 0.00000 1.90506 A21 1.97114 0.00000 0.00000 -0.00000 -0.00000 1.97114 A22 2.00505 0.00000 0.00000 -0.00000 -0.00000 2.00504 A23 2.00655 -0.00000 0.00000 0.00000 0.00000 2.00655 A24 2.12704 -0.00000 0.00000 0.00000 0.00000 2.12704 A25 2.10826 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2.10865 A44 2.18929 0.00000 0.00000 -0.00000 -0.00000 2.18929 A45 2.02630 -0.00000 0.00000 -0.00000 -0.00000 2.02630 A46 2.14647 0.00000 0.00000 0.00000 0.00000 2.14647 A47 1.92983 -0.00000 0.00000 -0.00000 -0.00000 1.92983 A48 1.94079 0.00000 0.00000 -0.00000 -0.00000 1.94078 A49 1.98896 -0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19489 -0.00000 0.00000 0.00000 0.00000 2.19489 A51 2.09905 0.00000 0.00000 -0.00000 -0.00000 2.09905 A52 1.93382 -0.00000 0.00000 0.00000 0.00000 1.93382 A53 2.10020 0.00000 0.00000 -0.00000 -0.00000 2.10020 A54 2.24914 0.00000 0.00000 0.00000 0.00000 2.24914 A55 1.99344 0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 0.00000 0.00000 -0.00000 -0.00000 2.07771 A57 2.21203 -0.00000 0.00000 0.00000 0.00000 2.21203 A58 2.12019 -0.00000 0.00000 0.00000 0.00000 2.12019 A59 2.08866 0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 0.00000 0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 -0.00000 0.00000 0.00000 0.00000 2.10874 A62 2.10157 0.00000 0.00000 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3.14003 0.00000 0.00000 -0.00001 -0.00001 3.14003 D5 -0.81324 0.00000 0.00000 0.00001 0.00001 -0.81322 D6 1.73356 -0.00000 0.00000 0.00001 0.00001 1.73357 D7 2.95455 0.00000 0.00000 0.00001 0.00001 2.95456 D8 -0.00820 0.00000 0.00000 -0.00000 -0.00000 -0.00820 D9 3.13399 0.00000 0.00000 -0.00000 -0.00000 3.13399 D10 0.00769 -0.00000 0.00000 0.00000 0.00000 0.00769 D11 -3.13187 0.00000 0.00000 -0.00000 -0.00000 -3.13187 D12 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D13 3.12650 -0.00000 0.00000 -0.00001 -0.00001 3.12649 D14 0.00525 -0.00000 0.00000 -0.00000 -0.00000 0.00525 D15 -3.13693 0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00506 0.00000 0.00000 -0.00000 -0.00000 -0.00506 D17 3.13459 -0.00000 0.00000 -0.00000 -0.00000 3.13459 D18 -3.12954 0.00000 0.00000 0.00002 0.00002 -3.12952 D19 0.01011 0.00000 0.00000 0.00002 0.00002 0.01013 D20 -0.87100 -0.00000 0.00000 -0.00002 -0.00002 -0.87102 D21 -3.02768 0.00000 0.00000 -0.00002 -0.00002 -3.02770 D22 1.18541 -0.00000 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0.00000 -2.56369 D41 2.45035 -0.00000 0.00000 -0.00001 -0.00001 2.45034 D42 -0.07518 -0.00000 0.00000 -0.00000 -0.00000 -0.07518 D43 0.10051 0.00000 0.00000 0.00001 0.00001 0.10052 D44 2.67379 -0.00000 0.00000 0.00001 0.00001 2.67380 D45 -2.36170 -0.00000 0.00000 0.00001 0.00001 -2.36170 D46 0.21158 -0.00000 0.00000 -0.00000 -0.00000 0.21158 D47 -2.85276 0.00000 0.00000 0.00003 0.00003 -2.85273 D48 0.30327 0.00000 0.00000 0.00003 0.00003 0.30330 D49 -0.25742 0.00000 0.00000 0.00002 0.00002 -0.25740 D50 2.89862 0.00000 0.00000 0.00002 0.00002 2.89863 D51 2.32167 0.00000 0.00000 0.00003 0.00003 2.32171 D52 -0.80548 0.00000 0.00000 0.00003 0.00003 -0.80545 D53 0.03071 -0.00000 0.00000 -0.00004 -0.00004 0.03067 D54 3.04230 -0.00000 0.00000 -0.00003 -0.00003 3.04227 D55 -2.52081 -0.00000 0.00000 -0.00003 -0.00003 -2.52083 D56 0.49079 -0.00000 0.00000 -0.00002 -0.00002 0.49077 D57 1.19139 -0.00000 0.00000 -0.00005 -0.00005 1.19134 D58 -2.08021 -0.00000 0.00000 -0.00004 -0.00004 -2.08025 D59 -0.21487 0.00000 0.00000 -0.00001 -0.00001 -0.21489 D60 -2.56671 -0.00000 0.00000 -0.00001 -0.00001 -2.56672 D61 2.31336 0.00000 0.00000 0.00000 0.00000 2.31336 D62 -0.03848 0.00000 0.00000 0.00001 0.00001 -0.03847 D63 3.13313 -0.00000 0.00000 -0.00000 -0.00000 3.13313 D64 -0.20400 0.00000 0.00000 -0.00001 -0.00001 -0.20401 D65 -0.02304 -0.00000 0.00000 0.00000 0.00000 -0.02304 D66 2.92301 0.00000 0.00000 -0.00000 -0.00000 2.92300 D67 -2.84901 0.00000 0.00000 -0.00001 -0.00001 -2.84901 D68 0.46869 -0.00000 0.00000 -0.00001 -0.00001 0.46868 D69 0.48420 -0.00000 0.00000 -0.00001 -0.00001 0.48419 D70 -2.48129 -0.00000 0.00000 -0.00001 -0.00001 -2.48130 D71 -0.25702 0.00000 0.00000 0.00001 0.00001 -0.25702 D72 2.69608 0.00000 0.00000 0.00001 0.00001 2.69609 D73 2.76701 -0.00000 0.00000 0.00002 0.00002 2.76702 D74 -0.24009 0.00000 0.00000 0.00001 0.00001 -0.24008 D75 -0.09113 -0.00000 0.00000 -0.00001 -0.00001 -0.09114 D76 3.02336 -0.00000 0.00000 -0.00001 -0.00001 3.02335 D77 1.24785 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-0.00000 0.00014 D96 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00023 0.00000 0.00000 -0.00000 -0.00000 -0.00023 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14121 -0.00000 0.00000 -0.00001 -0.00001 3.14120 D100 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D101 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D104 0.00019 0.00000 0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 0.00000 0.00000 0.00000 3.14148 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000259 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-1.868242D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732973 5.276217 7.319065 2 9 0 -1.124187 7.878430 3.771731 3 9 0 3.834181 9.718479 3.960972 4 8 0 3.139124 5.677428 4.877607 5 1 0 3.376317 5.429706 3.957942 6 7 0 5.318585 7.406533 0.969555 7 7 0 4.495095 6.001963 2.519049 8 7 0 4.997054 7.113089 3.110140 9 7 0 2.016958 7.547540 8.471809 10 7 0 -0.448114 9.374169 15.437737 11 6 0 4.708244 6.228166 1.237144 12 6 0 5.478237 7.936430 2.169369 13 6 0 4.934060 7.260074 4.554971 14 6 0 3.530423 6.987300 5.059265 15 6 0 2.380810 8.044526 4.920500 16 6 0 1.044595 7.520285 4.566437 17 6 0 0.090880 8.347844 4.105404 18 6 0 0.283489 9.778375 4.193733 19 6 0 1.558960 10.217544 4.182553 20 6 0 2.589613 9.395882 4.384314 21 6 0 3.039577 7.615151 6.291360 22 6 0 2.290472 6.927910 7.363243 23 6 0 1.089993 5.482134 8.895550 24 6 0 1.333191 6.743669 9.357346 25 6 0 0.942603 7.293537 10.668636 26 6 0 0.246688 6.522412 11.606449 27 6 0 -0.113123 7.052098 12.832624 28 6 0 0.221112 8.374170 13.142854 29 6 0 0.916045 9.154782 12.215162 30 6 0 1.270729 8.614338 10.991093 31 6 0 -0.149262 8.927519 14.412529 32 1 0 4.413391 5.519016 0.476986 33 1 0 5.925058 8.892324 2.399101 34 1 0 0.837678 6.466704 4.694712 35 1 0 -0.579315 10.398610 4.430485 36 1 0 3.646634 8.420310 6.691232 37 1 0 0.580406 4.667290 9.387223 38 1 0 -0.020172 5.496151 11.383122 39 1 0 -0.652024 6.446631 13.551954 40 1 0 1.174919 10.179365 12.455882 41 1 0 1.808963 9.212628 10.267079 42 1 0 5.278744 8.256684 4.810856 43 1 0 5.595396 6.522583 5.016227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245804 0.000000 3 F 5.951937 5.292165 0.000000 4 O 2.845865 4.923738 4.201597 0.000000 5 H 3.744501 5.126935 4.313146 0.981535 0.000000 6 N 7.596785 7.041604 4.061665 4.797158 4.075623 7 N 5.585354 6.055301 4.040847 2.739850 1.910381 8 N 5.634127 6.204277 2.977288 2.938872 2.485828 9 N 2.562884 5.662774 5.325685 4.204148 5.167986 10 N 9.352175 11.780917 12.254498 11.749490 12.726773 11 C 6.837266 6.569989 4.512817 4.002302 3.132780 12 C 6.900950 6.794331 3.014708 4.231914 3.728368 13 C 4.671495 6.139885 2.757956 2.414676 2.476541 14 C 3.356387 4.910932 2.959367 1.379087 1.913835 15 C 3.719723 3.692190 2.415595 2.485967 2.958858 16 C 3.617550 2.337401 3.602837 2.807134 3.190253 17 C 4.739090 1.344647 3.988960 4.125434 4.396745 18 C 5.669050 2.401964 3.558817 5.043818 5.341545 19 C 5.855314 3.583226 2.339828 4.857229 5.126074 20 C 5.130130 4.058354 1.353601 3.791069 4.065864 21 C 2.869496 4.873888 3.238223 2.400704 3.214717 22 C 1.743802 5.046023 4.663235 2.909004 3.875532 23 C 1.714972 6.074401 7.058841 4.514525 5.441507 24 C 2.543193 6.206891 6.650211 4.946345 5.920679 25 C 3.989222 7.223643 7.696384 6.400979 7.377686 26 C 4.705710 8.068512 9.029854 7.372754 8.335961 27 C 6.079569 9.154500 10.069608 8.703398 9.673073 28 C 6.767537 9.480165 9.958332 9.170688 10.148290 29 C 6.299397 8.779701 8.772965 8.418657 9.386736 30 C 4.984026 7.641752 7.563929 7.034988 8.002538 31 C 8.197075 10.736743 11.212871 10.596759 11.574230 32 H 7.352390 6.861993 5.487180 4.584138 3.633257 33 H 7.406474 7.252858 2.737469 4.923411 4.573379 34 H 3.017622 2.587234 4.482348 2.439890 2.839522 35 H 6.318978 2.661231 4.490208 6.026298 6.368699 36 H 3.733845 5.619418 3.028982 3.327192 4.060500 37 H 2.444684 6.689604 8.096033 5.282428 6.154306 38 H 4.431528 8.051545 9.368692 7.234344 8.165405 39 H 6.775469 9.895744 11.082326 9.497830 10.454986 40 H 7.123143 9.273331 8.913337 9.030824 9.981002 41 H 4.918525 7.250725 6.642619 6.581290 7.521457 42 H 5.267522 6.497721 2.223939 3.351864 3.512620 43 H 4.666348 6.967057 3.798578 2.601303 2.690476 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197831 6.630635 6.149571 0.000000 10 N 15.698875 14.237261 13.664991 7.611656 0.000000 11 C 1.353761 1.319045 2.091558 7.830973 15.431857 12 C 1.321300 2.197955 1.339581 7.200864 14.602682 13 C 3.608950 2.433210 1.453654 4.892212 12.323627 14 C 4.483191 2.890360 2.442523 3.774904 11.368314 15 C 4.964627 3.795950 3.315074 3.604327 10.971920 16 C 5.587261 4.289878 4.231849 4.024694 11.128801 17 C 6.168347 5.236104 5.156134 4.838982 11.391471 18 C 6.432196 5.899447 5.522284 5.126741 11.275028 19 C 5.688578 5.399931 4.754808 5.073106 11.463804 20 C 4.802642 4.316105 3.553933 4.522379 11.463264 21 C 5.793013 4.353302 3.768812 2.409290 9.945569 22 C 7.090683 5.402218 5.044677 1.299104 8.870259 23 C 9.187257 7.247393 7.169108 2.303198 7.766204 24 C 9.310091 7.570342 7.251756 1.377652 6.860301 25 C 10.641154 8.983548 8.579161 2.458619 5.385856 26 C 11.817331 10.044932 9.752033 3.743088 4.826389 27 C 13.052260 11.344968 10.983822 4.878465 3.505830 28 C 13.232904 11.694423 11.182813 5.072183 2.591206 29 C 12.202557 10.805761 10.184526 4.219944 3.506287 30 C 10.875439 9.433800 8.845829 2.835791 4.827463 31 C 14.591925 13.099000 12.550726 6.472171 1.157523 32 H 2.150516 2.099985 3.132928 8.589237 16.196312 33 H 2.149183 3.226975 2.128954 7.345711 14.520865 34 H 5.902423 4.280911 4.497677 4.101873 11.203534 35 H 7.464300 6.980955 6.605593 5.585833 11.055600 36 H 6.046548 4.896468 4.044340 2.566715 9.704543 37 H 10.040464 8.017353 8.055463 3.346267 7.734422 38 H 11.857244 9.960686 9.809652 4.102906 5.626905 39 H 13.960170 12.182593 11.890658 5.843230 3.488299 40 H 12.521752 11.278959 10.552425 4.848543 3.489131 41 H 10.100662 8.806569 8.111336 2.457392 5.644129 42 H 3.934455 3.309116 2.068718 4.954262 12.123377 43 H 4.151331 2.778058 2.083238 5.079055 12.379960 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481925 2.538638 0.000000 14 C 4.070892 3.611970 1.516217 0.000000 15 C 4.720511 4.144208 2.695934 1.567990 0.000000 16 C 5.116257 5.057301 3.898176 2.589651 1.478398 17 C 5.834381 5.739435 4.984149 3.819867 2.449523 18 C 6.397176 5.871646 5.300957 4.368275 2.816590 19 C 5.874399 4.961565 4.502957 3.884555 2.437624 20 C 4.942439 3.921751 3.176040 2.672442 1.468760 21 C 5.500298 4.800114 2.594261 1.467373 1.580377 22 C 6.623017 6.176997 3.871083 2.617121 2.687375 23 C 8.502910 8.397724 6.064531 4.789395 4.902354 24 C 8.808769 8.382787 6.024595 4.833290 4.740816 25 C 10.211176 9.655197 7.301353 6.185114 5.972729 26 C 11.292234 10.882418 8.499349 7.339254 7.181449 27 C 12.584896 12.072712 9.697260 8.585146 8.355018 28 C 12.902930 12.175646 9.859250 8.844170 8.507647 29 C 11.977593 11.100267 8.855105 7.920846 7.522652 30 C 10.613664 9.797220 7.528459 6.552866 6.197505 31 C 14.299393 13.510957 11.215702 10.236604 9.863039 32 H 1.080589 3.137188 4.464566 4.892114 5.500401 33 H 3.150956 1.079889 2.879947 4.054610 4.431468 34 H 5.195475 5.483817 4.174843 2.766731 2.218504 35 H 7.453074 6.918737 6.345330 5.377950 3.813682 36 H 5.973239 4.902668 2.750859 2.174934 2.208849 37 H 9.268180 9.315226 7.001963 5.728548 5.882073 38 H 11.217603 11.003668 8.618554 7.404148 7.350130 39 H 13.432600 13.013948 10.621286 9.482138 9.287268 40 H 12.407919 11.373727 9.223762 8.393308 7.924247 41 H 9.942463 8.981379 6.797564 5.919192 5.502488 42 H 4.148707 2.668298 1.085134 2.174779 2.907757 43 H 3.892967 3.180769 1.092710 2.117056 3.557954 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446139 0.000000 19 C 2.772570 2.378442 1.349008 0.000000 20 C 2.436825 2.723938 2.345385 1.333447 0.000000 21 C 2.638998 3.743001 4.083577 3.662205 2.647696 22 C 3.118532 4.179465 4.711574 4.633961 3.879999 23 C 4.785116 5.670627 6.419908 6.697490 6.157721 24 C 4.862019 5.630241 6.080643 6.236768 5.774416 25 C 6.107262 6.701717 6.966579 7.141357 6.828265 26 C 7.155010 7.721538 8.096358 8.395850 8.118211 27 C 8.359986 8.825245 9.067543 9.361605 9.174533 28 C 8.658069 9.038426 9.058833 9.245261 9.130482 29 C 7.822474 8.191472 8.070460 8.128076 8.011313 30 C 6.521066 6.991121 6.966616 7.000684 6.782315 31 C 10.017540 10.326205 10.263285 10.451536 10.406050 32 H 5.663698 6.312827 7.000889 6.629870 5.798575 33 H 5.513507 6.102914 5.986075 4.898951 3.914056 34 H 1.081343 2.108003 3.394889 3.853746 3.427201 35 H 3.307616 2.181852 1.088657 2.160203 3.324109 36 H 3.477845 4.397174 4.403702 3.725843 2.718622 37 H 5.620945 6.456293 7.292715 7.671472 7.171164 38 H 7.190134 7.817267 8.373588 8.754051 8.426280 39 H 9.207104 9.664565 9.977575 10.338951 10.161295 40 H 8.326525 8.617429 8.319769 8.282326 8.231975 41 H 5.995465 6.454913 6.287502 6.172020 5.937165 42 H 4.304653 5.236401 5.258227 4.251650 2.951463 43 H 4.680546 5.870338 6.284348 5.535392 4.205935 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890044 2.424743 0.000000 24 C 3.615455 2.219635 1.365237 0.000000 25 C 4.864287 3.588322 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023626 2.507569 1.399437 27 C 7.283179 5.975519 4.406000 3.776838 2.419854 28 C 7.447337 6.306966 5.211374 4.269112 2.794650 29 C 6.478525 5.512633 4.953627 3.762258 2.420058 30 C 5.120029 4.128585 3.772886 2.484439 1.398628 31 C 8.822947 7.722899 6.621441 5.702783 4.228333 32 H 6.331516 7.342500 9.050887 9.478830 10.911693 33 H 5.010673 6.458471 8.786984 8.609247 9.786020 34 H 2.952384 3.073170 4.322045 4.697063 6.031784 35 H 4.930201 5.374245 6.848002 6.425748 7.132478 36 H 1.084757 2.125567 4.475300 3.907853 4.939752 37 H 4.931711 3.482990 1.079533 2.208829 2.944551 38 H 6.307001 4.852673 2.724092 2.737089 2.160561 39 H 8.228584 6.869502 5.064285 4.650166 3.402000 40 H 6.932062 6.144216 5.894672 4.629253 3.402384 41 H 4.457879 3.726131 4.039133 2.673898 2.143533 42 H 2.759950 4.148505 6.475221 6.207027 7.351419 43 H 3.058084 4.073732 6.035754 6.087741 7.361561 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783512 2.421100 1.397461 0.000000 30 C 2.409040 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433683 2.452539 3.717617 32 H 11.926155 13.247697 13.643728 12.776346 11.401921 33 H 11.074097 12.194444 12.175044 11.023345 9.775602 34 H 6.937180 8.214154 8.682723 7.986806 6.666654 35 H 8.197661 9.056071 8.980224 8.023990 7.046125 36 H 6.270647 7.329698 7.304776 6.205592 4.916440 37 H 2.911668 4.247245 5.289123 5.314836 4.316033 38 H 1.083652 2.128537 3.381992 3.867089 3.397529 39 H 2.144392 1.083716 2.155258 3.402930 3.867032 40 H 3.867357 3.403055 2.154160 1.083850 2.145715 41 H 3.387015 3.865789 3.390333 2.143752 1.082517 42 H 8.631881 9.740227 9.747596 8.640803 7.374784 43 H 8.487620 9.693484 9.917326 8.980504 7.666630 31 32 33 34 35 31 C 0.000000 32 H 15.054403 0.000000 33 H 13.461836 4.166399 0.000000 34 H 10.073014 5.610085 6.085631 0.000000 35 H 10.099023 8.022949 6.978702 4.187788 0.000000 36 H 8.618846 6.900890 4.882253 3.961427 5.184910 37 H 6.628398 9.737019 9.759614 5.032269 7.665653 38 H 4.579111 11.772884 11.295679 6.812686 8.525603 39 H 2.673604 14.052533 13.176705 8.981667 9.941058 40 H 2.673769 13.255207 11.196389 8.610071 8.217810 41 H 4.593548 10.782938 8.885376 6.287668 6.416874 42 H 11.050131 5.198663 2.576494 4.789633 6.248950 43 H 11.272767 4.796770 3.545941 4.768897 7.313941 36 37 38 39 40 36 H 0.000000 37 H 5.545745 0.000000 38 H 6.634004 2.243059 0.000000 39 H 8.333269 4.693605 2.450813 0.000000 40 H 6.514203 6.336646 4.950914 4.297952 0.000000 41 H 4.097742 4.789947 4.289928 4.949505 2.475369 42 H 2.495269 7.476715 8.882214 10.717140 8.887323 43 H 3.194477 6.906362 8.551345 10.578027 9.394740 41 42 43 41 H 0.000000 42 H 6.536328 0.000000 43 H 7.010339 1.774698 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): 0.3202110 0.0637646 0.0616382 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 2859.4091425675 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000065 0.000055 -0.000038 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1782. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2030 729. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 752. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 1155 225. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000000907 0.000000183 -0.000000372 2 9 0.000000704 0.000001996 -0.000000476 3 9 0.000001716 -0.000000248 0.000000561 4 8 -0.000000652 -0.000000231 0.000000212 5 1 -0.000000393 0.000000227 -0.000000349 6 7 0.000000940 -0.000000131 0.000000617 7 7 -0.000000048 -0.000000190 -0.000000151 8 7 0.000000137 -0.000000221 0.000000168 9 7 -0.000000169 -0.000000301 -0.000000094 10 7 -0.000000860 -0.000000056 0.000000792 11 6 0.000000309 -0.000000110 0.000000219 12 6 0.000001122 -0.000000307 0.000000538 13 6 0.000000612 -0.000000819 0.000000561 14 6 -0.000000233 0.000000354 -0.000000016 15 6 0.000000729 -0.000000288 -0.000000263 16 6 0.000000419 0.000000832 -0.000000126 17 6 0.000000557 0.000001428 -0.000000263 18 6 0.000001267 0.000001338 0.000000217 19 6 0.000001153 0.000000579 0.000000351 20 6 0.000001112 0.000000499 0.000000576 21 6 0.000000116 -0.000000397 0.000000537 22 6 -0.000000307 0.000000265 -0.000000345 23 6 -0.000001361 -0.000000101 -0.000000424 24 6 -0.000000730 -0.000000258 -0.000000326 25 6 -0.000000807 -0.000000412 -0.000000252 26 6 -0.000001263 -0.000000240 -0.000000301 27 6 -0.000001190 -0.000000428 -0.000000668 28 6 -0.000000575 -0.000000214 -0.000000290 29 6 -0.000000110 -0.000000571 -0.000000140 30 6 -0.000000198 0.000000047 0.000000242 31 6 -0.000000505 -0.000001123 -0.000000963 32 1 0.000000244 0.000000360 -0.000000005 33 1 0.000001210 -0.000000632 0.000000819 34 1 -0.000000014 0.000001011 -0.000000422 35 1 0.000001575 0.000001564 0.000000147 36 1 0.000000448 -0.000000677 0.000000274 37 1 -0.000001615 0.000000177 -0.000000775 38 1 -0.000001578 0.000000060 -0.000000723 39 1 -0.000001546 -0.000000206 -0.000000703 40 1 0.000000200 -0.000000600 0.000000293 41 1 0.000000092 -0.000000491 0.000000364 42 1 0.000000585 -0.000000815 0.000000593 43 1 -0.000000188 -0.000000855 0.000000363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001996 RMS 0.000000686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001026 RMS 0.000000127 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 25 26 27 28 39 93 DE= 3.46D-11 DEPred=-1.87D-11 R=-1.85D+00 Trust test=-1.85D+00 RLast= 2.15D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 0 ITU= -1 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 1 0 1 0 Eigenvalues --- 0.00074 0.00143 0.00202 0.00323 0.00806 Eigenvalues --- 0.01125 0.01318 0.01534 0.01646 0.01832 Eigenvalues --- 0.01871 0.01936 0.02006 0.02021 0.02092 Eigenvalues --- 0.02121 0.02158 0.02171 0.02190 0.02218 Eigenvalues --- 0.02232 0.02237 0.02262 0.02343 0.02407 Eigenvalues --- 0.02460 0.02548 0.02575 0.02647 0.02796 Eigenvalues --- 0.03065 0.03801 0.03986 0.05176 0.05611 Eigenvalues --- 0.05667 0.05867 0.06549 0.06740 0.07437 Eigenvalues --- 0.07507 0.08312 0.09143 0.10066 0.12301 Eigenvalues --- 0.13028 0.13793 0.15631 0.15883 0.15924 Eigenvalues --- 0.15966 0.15989 0.16002 0.16017 0.16089 Eigenvalues --- 0.16569 0.17634 0.19513 0.20270 0.21371 Eigenvalues --- 0.22002 0.22376 0.22874 0.22884 0.23957 Eigenvalues --- 0.24040 0.24271 0.24434 0.24724 0.24989 Eigenvalues --- 0.25189 0.25803 0.26189 0.26808 0.28328 Eigenvalues --- 0.29471 0.29704 0.30577 0.31748 0.32006 Eigenvalues --- 0.33067 0.33919 0.34406 0.34918 0.35046 Eigenvalues --- 0.35145 0.35326 0.35387 0.35438 0.35475 Eigenvalues --- 0.35496 0.35588 0.35672 0.35869 0.35897 Eigenvalues --- 0.36011 0.36171 0.36725 0.40060 0.42216 Eigenvalues --- 0.42759 0.43123 0.43859 0.46035 0.46369 Eigenvalues --- 0.46835 0.47663 0.48182 0.48752 0.49568 Eigenvalues --- 0.50543 0.51361 0.51823 0.53377 0.53767 Eigenvalues --- 0.54210 0.55978 0.57223 0.58998 0.60706 Eigenvalues --- 0.64870 0.67344 1.27677 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-1.38570177D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.42416835D-04 Quartic linear search produced a step of -0.80706. Iteration 1 RMS(Cart)= 0.00005546 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 -0.00000 0.00000 3.29531 R2 3.24083 -0.00000 0.00000 0.00000 0.00000 3.24083 R3 2.54102 -0.00000 -0.00000 -0.00000 -0.00000 2.54101 R4 2.55794 0.00000 -0.00000 0.00000 0.00000 2.55794 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60610 0.00000 0.00000 0.00000 0.00000 2.60610 R7 2.55824 0.00000 0.00000 -0.00000 0.00000 2.55824 R8 2.49689 -0.00000 -0.00000 -0.00000 -0.00000 2.49689 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 0.00000 -0.00000 2.49263 R11 2.53144 0.00000 -0.00000 0.00000 0.00000 2.53144 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 -0.00000 -0.00000 0.00000 0.00000 2.45495 R14 2.60338 0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 0.00000 2.04069 R18 2.86523 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05061 0.00000 0.00000 -0.00000 0.00000 2.05061 R20 2.06492 -0.00000 -0.00000 -0.00000 -0.00000 2.06492 R21 2.96307 -0.00000 -0.00001 0.00000 -0.00001 2.96306 R22 2.77293 -0.00000 0.00000 -0.00000 0.00000 2.77293 R23 2.79377 -0.00000 0.00000 -0.00000 0.00000 2.79377 R24 2.77555 -0.00000 0.00000 -0.00000 0.00000 2.77556 R25 2.98648 0.00000 0.00000 0.00000 0.00000 2.98648 R26 2.54024 0.00000 -0.00000 0.00000 -0.00000 2.54024 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73281 -0.00000 0.00000 -0.00000 0.00000 2.73281 R29 2.54925 -0.00000 -0.00000 0.00000 -0.00000 2.54925 R30 2.05726 -0.00000 -0.00000 0.00000 -0.00000 2.05726 R31 2.51985 0.00000 -0.00000 0.00000 -0.00000 2.51985 R32 2.79168 -0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 0.00000 -0.00000 2.57992 R35 2.04002 0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 0.00000 -0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R41 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 0.00000 -0.00000 0.00000 2.64082 R44 2.70927 -0.00000 -0.00000 -0.00000 -0.00000 2.70927 R45 2.61590 -0.00000 -0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 0.00000 0.00000 0.00000 0.00000 1.79678 A4 1.79616 -0.00000 0.00000 -0.00000 -0.00000 1.79616 A5 1.90786 0.00000 0.00000 0.00000 0.00000 1.90786 A6 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28028 -0.00000 -0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 0.00000 0.00000 -0.00000 0.00000 1.95486 A9 1.99789 -0.00000 -0.00000 -0.00000 -0.00000 1.99789 A10 2.15941 -0.00000 -0.00000 0.00000 -0.00000 2.15941 A11 2.12589 0.00000 0.00000 -0.00000 0.00000 2.12589 A12 1.92604 -0.00000 -0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 0.00000 -0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93105 0.00000 0.00000 -0.00000 0.00000 1.93105 A16 1.88965 -0.00000 -0.00000 0.00000 -0.00000 1.88965 A17 1.90190 0.00000 0.00000 0.00000 0.00000 1.90190 A18 1.96152 -0.00000 -0.00000 0.00000 -0.00000 1.96151 A19 1.87388 -0.00000 0.00000 -0.00000 0.00000 1.87388 A20 1.90506 0.00000 -0.00000 0.00000 -0.00000 1.90506 A21 1.97114 0.00000 0.00000 -0.00000 0.00000 1.97114 A22 2.00504 -0.00000 0.00000 -0.00000 0.00000 2.00504 A23 2.00655 -0.00000 -0.00000 -0.00000 -0.00000 2.00654 A24 2.12704 -0.00000 -0.00000 0.00000 -0.00000 2.12704 A25 2.10827 -0.00000 -0.00000 0.00000 -0.00000 2.10826 A26 2.03171 0.00000 0.00001 -0.00000 0.00000 2.03172 A27 2.15129 -0.00000 0.00000 -0.00000 0.00000 2.15129 A28 1.94692 0.00000 -0.00000 0.00000 -0.00000 1.94692 A29 2.08077 -0.00000 -0.00000 0.00000 -0.00000 2.08076 A30 2.10293 -0.00000 -0.00000 -0.00000 -0.00000 2.10293 A31 2.10028 0.00000 0.00000 -0.00000 0.00000 2.10028 A32 2.08293 -0.00000 -0.00000 0.00000 -0.00000 2.08293 A33 2.09989 0.00000 0.00000 -0.00000 0.00000 2.09989 A34 2.10750 0.00000 0.00000 -0.00000 0.00000 2.10750 A35 2.07241 -0.00000 0.00000 -0.00000 0.00000 2.07241 A36 2.08696 -0.00000 -0.00000 0.00000 -0.00000 2.08696 A37 2.03472 -0.00000 -0.00001 0.00000 -0.00000 2.03471 A38 2.06156 0.00000 0.00000 -0.00000 0.00000 2.06156 A39 2.17204 0.00000 0.00000 -0.00000 0.00000 2.17204 A40 2.12814 0.00000 0.00001 -0.00000 0.00000 2.12815 A41 2.05348 -0.00000 0.00000 -0.00000 0.00000 2.05348 A42 2.11354 0.00000 0.00000 -0.00000 0.00000 2.11354 A43 2.10865 -0.00000 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2.10874 A62 2.10157 0.00000 0.00000 0.00000 0.00000 2.10157 A63 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 A64 2.09030 -0.00000 -0.00000 -0.00000 -0.00000 2.09030 A65 2.09876 -0.00000 -0.00000 -0.00000 -0.00000 2.09876 A66 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A67 2.09399 0.00000 0.00000 0.00000 0.00000 2.09399 A68 2.09391 -0.00000 -0.00000 -0.00000 -0.00000 2.09391 A69 2.09529 -0.00000 -0.00000 -0.00000 -0.00000 2.09528 A70 2.09018 -0.00000 -0.00000 -0.00000 -0.00000 2.09018 A71 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A72 2.09932 -0.00000 -0.00000 -0.00000 -0.00000 2.09932 A73 2.10883 -0.00000 -0.00000 -0.00000 -0.00000 2.10883 A74 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A75 2.09791 -0.00000 0.00000 0.00000 0.00000 2.09791 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14156 A77 3.14184 -0.00000 -0.00000 0.00000 0.00000 3.14184 D1 0.00920 0.00000 0.00000 0.00000 0.00000 0.00921 D2 3.12518 0.00000 0.00000 0.00000 0.00000 3.12518 D3 -0.00784 -0.00000 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0.00000 -0.03817 D40 -2.56369 -0.00000 -0.00000 -0.00000 -0.00000 -2.56369 D41 2.45034 0.00000 0.00001 -0.00000 0.00001 2.45034 D42 -0.07518 0.00000 0.00000 -0.00000 -0.00000 -0.07518 D43 0.10052 -0.00000 -0.00001 0.00000 -0.00001 0.10051 D44 2.67380 0.00000 -0.00000 0.00000 -0.00000 2.67380 D45 -2.36170 -0.00000 -0.00000 0.00000 -0.00000 -2.36170 D46 0.21158 -0.00000 0.00000 0.00000 0.00000 0.21158 D47 -2.85273 -0.00000 -0.00002 0.00001 -0.00002 -2.85275 D48 0.30330 -0.00000 -0.00002 0.00001 -0.00002 0.30329 D49 -0.25740 -0.00000 -0.00002 0.00001 -0.00001 -0.25741 D50 2.89863 -0.00000 -0.00001 0.00000 -0.00001 2.89862 D51 2.32171 -0.00000 -0.00003 0.00001 -0.00002 2.32169 D52 -0.80545 -0.00000 -0.00002 0.00001 -0.00002 -0.80547 D53 0.03067 0.00000 0.00003 -0.00001 0.00002 0.03070 D54 3.04227 0.00000 0.00003 -0.00001 0.00002 3.04229 D55 -2.52083 0.00000 0.00002 -0.00001 0.00002 -2.52082 D56 0.49077 -0.00000 0.00002 -0.00001 0.00001 0.49078 D57 1.19134 0.00000 0.00004 -0.00001 0.00003 1.19137 D58 -2.08025 0.00000 0.00003 -0.00001 0.00002 -2.08023 D59 -0.21489 0.00000 0.00001 -0.00000 0.00001 -0.21488 D60 -2.56672 -0.00000 0.00001 -0.00000 0.00001 -2.56671 D61 2.31336 0.00000 -0.00000 0.00000 -0.00000 2.31336 D62 -0.03847 -0.00000 -0.00001 0.00000 -0.00000 -0.03847 D63 3.13313 0.00000 0.00000 -0.00000 0.00000 3.13313 D64 -0.20401 -0.00000 0.00000 -0.00000 0.00000 -0.20401 D65 -0.02304 -0.00000 -0.00000 -0.00000 -0.00000 -0.02304 D66 2.92300 -0.00000 0.00000 -0.00000 0.00000 2.92301 D67 -2.84901 0.00000 0.00001 -0.00000 0.00001 -2.84901 D68 0.46868 0.00000 0.00001 -0.00000 0.00001 0.46868 D69 0.48419 0.00000 0.00001 -0.00000 0.00000 0.48420 D70 -2.48130 0.00000 0.00001 -0.00000 0.00001 -2.48129 D71 -0.25702 -0.00000 -0.00001 0.00000 -0.00000 -0.25702 D72 2.69609 -0.00000 -0.00001 0.00000 -0.00001 2.69608 D73 2.76702 -0.00000 -0.00001 0.00001 -0.00001 2.76701 D74 -0.24008 0.00000 -0.00001 0.00000 -0.00000 -0.24008 D75 -0.09114 0.00000 0.00001 -0.00001 -0.00001 -0.09115 D76 3.02335 0.00000 0.00001 -0.00001 -0.00000 3.02334 D77 1.24785 -0.00000 -0.00000 -0.00001 -0.00001 1.24784 D78 -1.92085 -0.00000 0.00000 -0.00001 -0.00001 -1.92086 D79 -2.68774 -0.00000 0.00000 -0.00001 -0.00001 -2.68775 D80 0.42675 0.00000 0.00000 -0.00001 -0.00001 0.42674 D81 0.00534 0.00000 -0.00000 0.00000 -0.00000 0.00534 D82 -3.13557 -0.00000 0.00000 0.00000 0.00000 -3.13557 D83 3.13998 0.00000 -0.00001 -0.00000 -0.00001 3.13997 D84 -0.00094 -0.00000 -0.00000 -0.00000 -0.00001 -0.00094 D85 3.14127 -0.00000 -0.00006 -0.00002 -0.00009 3.14118 D86 -0.00034 -0.00000 -0.00006 -0.00003 -0.00009 -0.00042 D87 -0.00103 -0.00000 -0.00006 -0.00003 -0.00009 -0.00112 D88 3.14055 0.00000 -0.00006 -0.00003 -0.00009 3.14046 D89 -3.14150 0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D90 0.00025 0.00000 -0.00001 -0.00000 -0.00001 0.00024 D91 0.00010 0.00000 -0.00000 -0.00000 -0.00000 0.00010 D92 -3.14133 -0.00000 -0.00001 -0.00000 -0.00001 -3.14134 D93 -3.14144 -0.00000 0.00000 0.00000 0.00000 -3.14143 D94 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00010 D95 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00015 D96 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D98 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D99 3.14120 0.00000 0.00001 0.00000 0.00001 3.14121 D100 -0.00026 0.00000 0.00000 0.00000 0.00001 -0.00026 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14127 -0.00000 -0.00000 0.00000 0.00000 -3.14127 D103 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D104 0.00019 0.00000 0.00000 0.00000 0.00000 0.00020 D105 0.00013 0.00000 -0.00000 -0.00000 -0.00000 0.00012 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 0.00000 -0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000302 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-2.155406D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732986 5.276222 7.319068 2 9 0 -1.124207 7.878377 3.771752 3 9 0 3.834139 9.718479 3.960927 4 8 0 3.139146 5.677430 4.877617 5 1 0 3.376333 5.429710 3.957950 6 7 0 5.318614 7.406530 0.969555 7 7 0 4.495101 6.001978 2.519051 8 7 0 4.997057 7.113108 3.110138 9 7 0 2.016957 7.547549 8.471806 10 7 0 -0.448094 9.374166 15.437744 11 6 0 4.708266 6.228168 1.237147 12 6 0 5.478256 7.936438 2.169365 13 6 0 4.934059 7.260103 4.554969 14 6 0 3.530426 6.987311 5.059264 15 6 0 2.380800 8.044516 4.920490 16 6 0 1.044589 7.520257 4.566436 17 6 0 0.090858 8.347805 4.105416 18 6 0 0.283450 9.778339 4.193747 19 6 0 1.558915 10.217520 4.182549 20 6 0 2.589582 9.395873 4.384295 21 6 0 3.039572 7.615163 6.291355 22 6 0 2.290474 6.927918 7.363241 23 6 0 1.090004 5.482138 8.895552 24 6 0 1.333193 6.743676 9.357345 25 6 0 0.942604 7.293544 10.668634 26 6 0 0.246603 6.522448 11.606408 27 6 0 -0.113203 7.052131 12.832586 28 6 0 0.221121 8.374171 13.142856 29 6 0 0.916137 9.154754 12.215203 30 6 0 1.270815 8.614314 10.991132 31 6 0 -0.149248 8.927516 14.412534 32 1 0 4.413420 5.519012 0.476992 33 1 0 5.925077 8.892333 2.399094 34 1 0 0.837688 6.466673 4.694710 35 1 0 -0.579357 10.398563 4.430515 36 1 0 3.646618 8.420333 6.691222 37 1 0 0.580428 4.667290 9.387230 38 1 0 -0.020332 5.496213 11.383045 39 1 0 -0.652171 6.446686 13.551884 40 1 0 1.175078 10.179313 12.455954 41 1 0 1.809114 9.212581 10.267147 42 1 0 5.278725 8.256721 4.810844 43 1 0 5.595407 6.522627 5.016233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245781 0.000000 3 F 5.951942 5.292160 0.000000 4 O 2.845864 4.923747 4.201596 0.000000 5 H 3.744498 5.126938 4.313135 0.981535 0.000000 6 N 7.596793 7.041654 4.061660 4.797168 4.075633 7 N 5.585353 6.055308 4.040824 2.739850 1.910382 8 N 5.634129 6.204292 2.977277 2.938875 2.485832 9 N 2.562884 5.662761 5.325704 4.204147 5.167983 10 N 9.352174 11.780912 12.254526 11.749487 12.726770 11 C 6.837270 6.570019 4.512798 4.002308 3.132786 12 C 6.900959 6.794374 3.014711 4.231923 3.728377 13 C 4.671498 6.139892 2.757956 2.414677 2.476546 14 C 3.356387 4.910936 2.959369 1.379088 1.913834 15 C 3.719717 3.692191 2.415596 2.485965 2.958848 16 C 3.617537 2.337401 3.602834 2.807137 3.190247 17 C 4.739069 1.344647 3.988957 4.125441 4.396746 18 C 5.669026 2.401964 3.558818 5.043821 5.341545 19 C 5.855295 3.583223 2.339829 4.857228 5.126068 20 C 5.130124 4.058354 1.353602 3.791069 4.065857 21 C 2.869496 4.873883 3.238236 2.400704 3.214715 22 C 1.743802 5.046010 4.663247 2.909002 3.875530 23 C 1.714972 6.074373 7.058852 4.514524 5.441504 24 C 2.543192 6.206868 6.650227 4.946343 5.920676 25 C 3.989221 7.223623 7.696404 6.400977 7.377683 26 C 4.705708 8.068426 9.029862 7.372753 8.335958 27 C 6.079567 9.154426 10.069620 8.703396 9.673070 28 C 6.767535 9.480154 9.958358 9.170685 10.148287 29 C 6.299396 8.779750 8.773004 8.418653 9.386733 30 C 4.984025 7.641805 7.563967 7.034985 8.002535 31 C 8.197073 10.736735 11.212898 10.596756 11.574226 32 H 7.352393 6.862022 5.487157 4.584144 3.633262 33 H 7.406486 7.252910 2.737492 4.923422 4.573389 34 H 3.017614 2.587235 4.482343 2.439892 2.839512 35 H 6.318944 2.661235 4.490209 6.026298 6.368698 36 H 3.733846 5.619411 3.029003 3.327192 4.060499 37 H 2.444684 6.689577 8.096043 5.282427 6.154304 38 H 4.431527 8.051399 9.368688 7.234344 8.165403 39 H 6.775467 9.895633 11.082332 9.497829 10.454983 40 H 7.123142 9.273424 8.913387 9.030820 9.980999 41 H 4.918525 7.250837 6.642671 6.581285 7.521454 42 H 5.267526 6.497722 2.223943 3.351865 3.512623 43 H 4.666355 6.967065 3.798579 2.601305 2.690487 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197842 6.630632 6.149571 0.000000 10 N 15.698886 14.237256 13.664989 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830978 15.431860 12 C 1.321300 2.197955 1.339581 7.200874 14.602690 13 C 3.608950 2.433212 1.453655 4.892211 12.323621 14 C 4.483200 2.890356 2.442524 3.774904 11.368314 15 C 4.964642 3.795937 3.315071 3.604332 10.971930 16 C 5.587288 4.289871 4.231853 4.024694 11.128810 17 C 6.168392 5.236107 5.156147 4.838971 11.391469 18 C 6.432245 5.899451 5.522297 5.126721 11.275016 19 C 5.688614 5.399927 4.754814 5.073093 11.463802 20 C 4.802661 4.316093 3.553931 4.522383 11.463275 21 C 5.793024 4.353298 3.768813 2.409291 9.945569 22 C 7.090694 5.402215 5.044678 1.299104 8.870258 23 C 9.187267 7.247391 7.169111 2.303199 7.766203 24 C 9.310102 7.570340 7.251757 1.377652 6.860300 25 C 10.641165 8.983545 8.579162 2.458619 5.385855 26 C 11.817341 10.044933 9.752040 3.743088 4.826390 27 C 13.052270 11.344967 10.983828 4.878465 3.505831 28 C 13.232915 11.694419 11.182812 5.072183 2.591206 29 C 12.202569 10.805755 10.184519 4.219944 3.506286 30 C 10.875451 9.433794 8.845822 2.835792 4.827462 31 C 14.591936 13.098995 12.550725 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589241 16.196316 33 H 2.149183 3.226976 2.128954 7.345725 14.520877 34 H 5.902442 4.280900 4.497677 4.101881 11.203550 35 H 7.464354 6.980959 6.605605 5.585800 11.055573 36 H 6.046556 4.896465 4.044340 2.566715 9.704541 37 H 10.040473 8.017352 8.055466 3.346268 7.734421 38 H 11.857253 9.960689 9.809666 4.102906 5.626907 39 H 13.960179 12.182593 11.890667 5.843230 3.488302 40 H 12.521765 11.278950 10.552413 4.848543 3.489129 41 H 10.100675 8.806560 8.111322 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954261 12.123372 43 H 4.151325 2.778068 2.083240 5.079051 12.379947 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481926 2.538638 0.000000 14 C 4.070894 3.611979 1.516217 0.000000 15 C 4.720512 4.144224 2.695930 1.567986 0.000000 16 C 5.116268 5.057327 3.898178 2.589652 1.478399 17 C 5.834406 5.739475 4.984154 3.819869 2.449524 18 C 6.397202 5.871689 5.300959 4.368273 2.816590 19 C 5.874413 4.961600 4.502956 3.884550 2.437621 20 C 4.942440 3.921772 3.176037 2.672440 1.468761 21 C 5.500301 4.800125 2.594260 1.467373 1.580378 22 C 6.623021 6.177007 3.871083 2.617121 2.687375 23 C 8.502914 8.397733 6.064535 4.789396 4.902352 24 C 8.808773 8.382797 6.024596 4.833290 4.740818 25 C 10.211180 9.655207 7.301352 6.185115 5.972733 26 C 11.292236 10.882432 8.499363 7.339256 7.181434 27 C 12.584899 12.072724 9.697270 8.585148 8.355007 28 C 12.902934 12.175655 9.859247 8.844170 8.507655 29 C 11.977598 11.100274 8.855088 7.920845 7.522679 30 C 10.613669 9.797226 7.528442 6.552865 6.197534 31 C 14.299397 13.510966 11.215698 10.236604 9.863049 32 H 1.080589 3.137188 4.464567 4.892116 5.500399 33 H 3.150956 1.079889 2.879946 4.054623 4.431493 34 H 5.195479 5.483835 4.174843 2.766731 2.218504 35 H 7.453104 6.918781 6.345328 5.377944 3.813679 36 H 5.973241 4.902677 2.750857 2.174934 2.208851 37 H 9.268184 9.315235 7.001966 5.728549 5.882071 38 H 11.217604 11.003684 8.618580 7.404152 7.350096 39 H 13.432602 13.013963 10.621304 9.482141 9.287247 40 H 12.407925 11.373730 9.223736 8.393305 7.924289 41 H 9.942470 8.981382 6.797532 5.919189 5.502540 42 H 4.148706 2.668296 1.085134 2.174779 2.907752 43 H 3.892970 3.180761 1.092710 2.117057 3.557950 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446140 0.000000 19 C 2.772567 2.378440 1.349007 0.000000 20 C 2.436825 2.723939 2.345387 1.333447 0.000000 21 C 2.638998 3.742995 4.083565 3.662195 2.647696 22 C 3.118528 4.179452 4.711554 4.633947 3.879998 23 C 4.785106 5.670604 6.419879 6.697471 6.157718 24 C 4.862014 5.630221 6.080616 6.236751 5.774417 25 C 6.107260 6.701700 6.966553 7.141343 6.828268 26 C 7.154971 7.721468 8.096279 8.395797 8.118191 27 C 8.359956 8.825186 9.067474 9.361560 9.174518 28 C 8.658074 9.038418 9.058815 9.245255 9.130491 29 C 7.822513 8.191514 8.070496 8.128110 8.011346 30 C 6.521108 6.991167 6.966656 7.000719 6.782350 31 C 10.017548 10.326200 10.263271 10.451532 10.406062 32 H 5.663705 6.312850 7.000913 6.629881 5.798573 33 H 5.513541 6.102963 5.986130 4.899000 3.914090 34 H 1.081342 2.108004 3.394889 3.853742 3.427200 35 H 3.307615 2.181854 1.088657 2.160202 3.324109 36 H 3.477845 4.397168 4.403687 3.725832 2.718623 37 H 5.620936 6.456271 7.292687 7.671453 7.171161 38 H 7.190061 7.817150 8.373464 8.753965 8.426238 39 H 9.207053 9.664477 9.977476 10.338885 10.161267 40 H 8.326590 8.617508 8.319847 8.282393 8.232028 41 H 5.995546 6.455012 6.287601 6.172102 5.937228 42 H 4.304652 5.236401 5.258223 4.251643 2.951457 43 H 4.680548 5.870343 6.284348 5.535388 4.205932 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365237 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447337 6.306966 5.211372 4.269111 2.794649 29 C 6.478525 5.512634 4.953627 3.762258 2.420057 30 C 5.120030 4.128586 3.772886 2.484439 1.398628 31 C 8.822947 7.722898 6.621439 5.702782 4.228332 32 H 6.331518 7.342503 9.050890 9.478833 10.911696 33 H 5.010689 6.458485 8.786998 8.609262 9.786034 34 H 2.952388 3.073174 4.322042 4.697066 6.031790 35 H 4.930182 5.374215 6.847960 6.425707 7.132436 36 H 1.084756 2.125567 4.475302 3.907854 4.939753 37 H 4.931712 3.482991 1.079533 2.208829 2.944551 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228584 6.869501 5.064283 4.650165 3.402000 40 H 6.932062 6.144217 5.894671 4.629253 3.402384 41 H 4.457880 3.726132 4.039133 2.673899 2.143534 42 H 2.759949 4.148505 6.475225 6.207028 7.351419 43 H 3.058082 4.073732 6.035759 6.087741 7.361558 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433682 2.452539 3.717616 32 H 11.926154 13.247697 13.643732 12.776353 11.401929 33 H 11.074116 12.194463 12.175058 11.023354 9.775611 34 H 6.937151 8.214133 8.682734 7.986848 6.666700 35 H 8.197555 9.055976 8.980190 8.024022 7.046160 36 H 6.270655 7.329705 7.304776 6.205584 4.916431 37 H 2.911666 4.247242 5.289120 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631896 9.740239 9.747593 8.640785 7.374765 43 H 8.487644 9.693501 9.917317 8.980469 7.666594 31 32 33 34 35 31 C 0.000000 32 H 15.054407 0.000000 33 H 13.461850 4.166399 0.000000 34 H 10.073028 5.610086 6.085656 0.000000 35 H 10.098993 8.022979 6.978759 4.187789 0.000000 36 H 8.618845 6.900891 4.882266 3.961430 5.184887 37 H 6.628396 9.737022 9.759626 5.032266 7.665612 38 H 4.579111 11.772879 11.295702 6.812622 8.525445 39 H 2.673605 14.052530 13.176726 8.981627 9.940926 40 H 2.673769 13.255218 11.196395 8.610136 8.217894 41 H 4.593547 10.782950 8.885380 6.287745 6.416979 42 H 11.050127 5.198662 2.576492 4.789632 6.248941 43 H 11.272756 4.796775 3.545927 4.768899 7.313936 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634018 2.243057 0.000000 39 H 8.333280 4.693602 2.450813 0.000000 40 H 6.514189 6.336645 4.950915 4.297953 0.000000 41 H 4.097721 4.789948 4.289929 4.949505 2.475368 42 H 2.495268 7.476718 8.882242 10.717161 8.887294 43 H 3.194472 6.906367 8.551394 10.578060 9.394685 41 42 43 41 H 0.000000 42 H 6.536292 0.000000 43 H 7.010276 1.774698 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): 0.3202109 0.0637645 0.0616382 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 2859.4090716119 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000004 -0.000007 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000063 -0.000054 0.000036 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1776. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1921 40. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1162 218. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000001017 0.000000032 -0.000000481 2 9 0.000000643 0.000001918 -0.000000433 3 9 0.000001340 -0.000000111 0.000000652 4 8 -0.000000439 0.000000016 -0.000000232 5 1 -0.000000393 0.000000041 -0.000000216 6 7 0.000000902 -0.000000114 0.000000398 7 7 0.000000077 -0.000000053 0.000000037 8 7 0.000000409 -0.000000424 0.000000318 9 7 -0.000000277 -0.000000262 0.000000002 10 7 -0.000000636 -0.000000608 -0.000000187 11 6 0.000000315 -0.000000032 0.000000232 12 6 0.000000903 -0.000000434 0.000000689 13 6 0.000000217 -0.000000647 0.000000401 14 6 -0.000000069 -0.000000238 0.000000077 15 6 0.000000673 0.000000330 0.000000148 16 6 0.000000230 0.000000933 -0.000000247 17 6 0.000000758 0.000001346 -0.000000242 18 6 0.000001357 0.000001343 0.000000139 19 6 0.000001420 0.000000664 0.000000435 20 6 0.000001100 0.000000378 0.000000361 21 6 0.000000200 -0.000000237 0.000000178 22 6 -0.000000349 -0.000000086 -0.000000098 23 6 -0.000001134 0.000000097 -0.000000584 24 6 -0.000000753 -0.000000129 -0.000000288 25 6 -0.000000714 -0.000000217 -0.000000256 26 6 -0.000001127 -0.000000123 -0.000000562 27 6 -0.000001182 -0.000000247 -0.000000458 28 6 -0.000000688 -0.000000442 -0.000000201 29 6 -0.000000188 -0.000000447 0.000000055 30 6 -0.000000274 -0.000000486 0.000000007 31 6 -0.000000702 -0.000000411 0.000000101 32 1 0.000000203 0.000000327 -0.000000048 33 1 0.000001252 -0.000000641 0.000000855 34 1 -0.000000087 0.000000903 -0.000000427 35 1 0.000001550 0.000001566 0.000000126 36 1 0.000000382 -0.000000558 0.000000405 37 1 -0.000001580 0.000000170 -0.000000812 38 1 -0.000001548 0.000000018 -0.000000739 39 1 -0.000001519 -0.000000137 -0.000000656 40 1 0.000000137 -0.000000647 0.000000333 41 1 0.000000110 -0.000000484 0.000000251 42 1 0.000000611 -0.000000851 0.000000632 43 1 -0.000000110 -0.000001021 0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001918 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000123 RMS 0.000000030 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 25 26 28 39 94 DE= 4.55D-13 DEPred=-2.16D-11 R=-2.11D-02 Trust test=-2.11D-02 RLast= 2.03D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 ITU= 0 -1 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 1 0 1 0 Eigenvalues --- 0.00051 0.00186 0.00246 0.00330 0.00783 Eigenvalues --- 0.01179 0.01360 0.01529 0.01643 0.01832 Eigenvalues --- 0.01872 0.01924 0.02007 0.02020 0.02093 Eigenvalues --- 0.02121 0.02165 0.02171 0.02191 0.02218 Eigenvalues --- 0.02232 0.02237 0.02259 0.02342 0.02412 Eigenvalues --- 0.02475 0.02553 0.02577 0.02641 0.02804 Eigenvalues --- 0.03067 0.03770 0.03990 0.05136 0.05612 Eigenvalues --- 0.05685 0.05856 0.06548 0.06736 0.07439 Eigenvalues --- 0.07617 0.08206 0.09154 0.10026 0.12414 Eigenvalues --- 0.13074 0.13891 0.15637 0.15873 0.15935 Eigenvalues --- 0.15971 0.15992 0.16002 0.16016 0.16126 Eigenvalues --- 0.16527 0.17655 0.19738 0.20301 0.21440 Eigenvalues --- 0.22004 0.22423 0.22846 0.22940 0.23964 Eigenvalues --- 0.24059 0.24283 0.24443 0.24733 0.24988 Eigenvalues --- 0.25180 0.25786 0.26181 0.26940 0.28360 Eigenvalues --- 0.29530 0.29790 0.30441 0.31880 0.32027 Eigenvalues --- 0.33099 0.33957 0.34429 0.34911 0.35070 Eigenvalues --- 0.35185 0.35350 0.35389 0.35432 0.35475 Eigenvalues --- 0.35489 0.35596 0.35693 0.35868 0.35893 Eigenvalues --- 0.36011 0.36201 0.36657 0.40095 0.42222 Eigenvalues --- 0.42761 0.43270 0.43585 0.46042 0.46467 Eigenvalues --- 0.46875 0.47487 0.48161 0.48829 0.49601 Eigenvalues --- 0.50889 0.51470 0.51826 0.53341 0.53629 Eigenvalues --- 0.54296 0.55977 0.57207 0.59054 0.60703 Eigenvalues --- 0.64868 0.66958 1.32042 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-2.11309572D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39194 0.60806 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004766 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 -0.00000 0.00000 0.00000 3.29531 R2 3.24083 -0.00000 -0.00000 0.00000 -0.00000 3.24083 R3 2.54101 -0.00000 0.00000 -0.00000 0.00000 2.54101 R4 2.55794 0.00000 -0.00000 -0.00000 -0.00000 2.55794 R5 1.85483 0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60610 0.00000 -0.00000 0.00000 0.00000 2.60610 R7 2.55824 0.00000 -0.00000 0.00000 0.00000 2.55824 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56053 -0.00000 -0.00000 0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53144 -0.00000 -0.00000 -0.00000 -0.00000 2.53144 R12 2.74701 -0.00000 -0.00000 0.00000 0.00000 2.74701 R13 2.45495 0.00000 -0.00000 -0.00000 -0.00000 2.45495 R14 2.60338 -0.00000 -0.00000 0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 0.00000 -0.00000 2.18740 R16 2.04202 0.00000 0.00000 -0.00000 0.00000 2.04202 R17 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 -0.00000 0.00000 -0.00000 2.86524 R19 2.05061 0.00000 -0.00000 0.00000 0.00000 2.05061 R20 2.06492 0.00000 0.00000 -0.00000 0.00000 2.06492 R21 2.96306 -0.00000 0.00000 -0.00001 -0.00000 2.96306 R22 2.77293 0.00000 -0.00000 0.00000 0.00000 2.77293 R23 2.79377 0.00000 -0.00000 0.00000 0.00000 2.79377 R24 2.77556 0.00000 -0.00000 0.00000 0.00000 2.77556 R25 2.98648 -0.00000 -0.00000 0.00000 0.00000 2.98648 R26 2.54024 -0.00000 0.00000 -0.00000 -0.00000 2.54024 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73281 0.00000 -0.00000 0.00000 0.00000 2.73281 R29 2.54925 -0.00000 0.00000 -0.00000 -0.00000 2.54925 R30 2.05726 -0.00000 0.00000 -0.00000 -0.00000 2.05726 R31 2.51985 -0.00000 0.00000 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0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000267 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.491559D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733002 5.276210 7.319071 2 9 0 -1.124209 7.878433 3.771803 3 9 0 3.834160 9.718470 3.960921 4 8 0 3.139134 5.677425 4.877605 5 1 0 3.376315 5.429707 3.957936 6 7 0 5.318608 7.406520 0.969543 7 7 0 4.495084 6.001970 2.519036 8 7 0 4.997053 7.113093 3.110126 9 7 0 2.016966 7.547541 8.471805 10 7 0 -0.448146 9.374182 15.437715 11 6 0 4.708248 6.228163 1.237132 12 6 0 5.478258 7.936421 2.169356 13 6 0 4.934062 7.260081 4.554958 14 6 0 3.530428 6.987301 5.059258 15 6 0 2.380815 8.044519 4.920498 16 6 0 1.044593 7.520279 4.566454 17 6 0 0.090865 8.347843 4.105456 18 6 0 0.283475 9.778374 4.193801 19 6 0 1.558946 10.217538 4.182589 20 6 0 2.589607 9.395878 4.384311 21 6 0 3.039590 7.615150 6.291357 22 6 0 2.290488 6.927908 7.363242 23 6 0 1.090016 5.482129 8.895552 24 6 0 1.333202 6.743668 9.357344 25 6 0 0.942604 7.293539 10.668629 26 6 0 0.246665 6.522421 11.606430 27 6 0 -0.113154 7.052109 12.832602 28 6 0 0.221096 8.374176 13.142839 29 6 0 0.916052 9.154780 12.215159 30 6 0 1.270744 8.614335 10.991094 31 6 0 -0.149287 8.927527 14.412510 32 1 0 4.413392 5.519013 0.476975 33 1 0 5.925090 8.892310 2.399087 34 1 0 0.837682 6.466696 4.694719 35 1 0 -0.579320 10.398606 4.430593 36 1 0 3.646647 8.420310 6.691226 37 1 0 0.580435 4.667283 9.387228 38 1 0 -0.020208 5.496165 11.383096 39 1 0 -0.652074 6.446648 13.551923 40 1 0 1.174936 10.179359 12.455884 41 1 0 1.808997 9.212619 10.267088 42 1 0 5.278738 8.256696 4.810836 43 1 0 5.595405 6.522598 5.016215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245791 0.000000 3 F 5.951950 5.292157 0.000000 4 O 2.845863 4.923751 4.201597 0.000000 5 H 3.744498 5.126950 4.313133 0.981535 0.000000 6 N 7.596795 7.041680 4.061655 4.797168 4.075632 7 N 5.585351 6.055327 4.040820 2.739850 1.910382 8 N 5.634126 6.204306 2.977274 2.938875 2.485832 9 N 2.562884 5.662728 5.325711 4.204148 5.167984 10 N 9.352174 11.780824 12.254529 11.749489 12.726771 11 C 6.837271 6.570046 4.512793 4.002308 3.132786 12 C 6.900958 6.794393 3.014708 4.231924 3.728377 13 C 4.671493 6.139897 2.757959 2.414678 2.476546 14 C 3.356386 4.910937 2.959371 1.379088 1.913834 15 C 3.719724 3.692192 2.415597 2.485965 2.958849 16 C 3.617548 2.337401 3.602832 2.807139 3.190253 17 C 4.739078 1.344647 3.988955 4.125444 4.396755 18 C 5.669031 2.401965 3.558818 5.043823 5.341553 19 C 5.855300 3.583222 2.339830 4.857228 5.126072 20 C 5.130131 4.058354 1.353601 3.791069 4.065859 21 C 2.869496 4.873878 3.238245 2.400704 3.214716 22 C 1.743802 5.045997 4.663255 2.909003 3.875531 23 C 1.714972 6.074362 7.058860 4.514524 5.441504 24 C 2.543193 6.206837 6.650235 4.946344 5.920677 25 C 3.989221 7.223574 7.696410 6.400978 7.377684 26 C 4.705708 8.068423 9.029876 7.372752 8.335958 27 C 6.079567 9.154404 10.069632 8.703396 9.673070 28 C 6.767535 9.480080 9.958362 9.170687 10.148288 29 C 6.299396 8.779634 8.773001 8.418657 9.386735 30 C 4.984026 7.641695 7.563964 7.034988 8.002537 31 C 8.197073 10.736653 11.212902 10.596759 11.574228 32 H 7.352395 6.862053 5.487151 4.584144 3.633262 33 H 7.406485 7.252925 2.737491 4.923423 4.573389 34 H 3.017628 2.587236 4.482340 2.439892 2.839516 35 H 6.318946 2.661237 4.490209 6.026298 6.368705 36 H 3.733844 5.619407 3.029017 3.327192 4.060500 37 H 2.444684 6.689566 8.096050 5.282426 6.154304 38 H 4.431526 8.051447 9.368708 7.234342 8.165402 39 H 6.775467 9.895638 11.082347 9.497828 10.454983 40 H 7.123143 9.273273 8.913377 9.030825 9.981001 41 H 4.918526 7.250688 6.642659 6.581291 7.521457 42 H 5.267521 6.497723 2.223948 3.351865 3.512623 43 H 4.666346 6.967070 3.798582 2.601307 2.690489 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197845 6.630634 6.149574 0.000000 10 N 15.698890 14.237260 13.664998 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830979 15.431862 12 C 1.321300 2.197955 1.339581 7.200877 14.602697 13 C 3.608950 2.433212 1.453655 4.892215 12.323635 14 C 4.483202 2.890357 2.442524 3.774906 11.368317 15 C 4.964647 3.795940 3.315072 3.604324 10.971912 16 C 5.587299 4.289880 4.231859 4.024677 11.128771 17 C 6.168414 5.236123 5.156158 4.838942 11.391400 18 C 6.432270 5.899467 5.522309 5.126688 11.274938 19 C 5.688633 5.399937 4.754822 5.073071 11.463749 20 C 4.802669 4.316097 3.553934 4.522375 11.463252 21 C 5.793027 4.353299 3.768814 2.409291 9.945569 22 C 7.090696 5.402216 5.044679 1.299104 8.870258 23 C 9.187268 7.247391 7.169110 2.303199 7.766203 24 C 9.310104 7.570341 7.251759 1.377652 6.860300 25 C 10.641167 8.983547 8.579166 2.458619 5.385856 26 C 11.817343 10.044932 9.752039 3.743088 4.826390 27 C 13.052272 11.344967 10.983828 4.878465 3.505831 28 C 13.232918 11.694422 11.182819 5.072183 2.591206 29 C 12.202573 10.805761 10.184531 4.219944 3.506286 30 C 10.875454 9.433799 8.845833 2.835792 4.827462 31 C 14.591940 13.098999 12.550732 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589242 16.196315 33 H 2.149183 3.226976 2.128954 7.345730 14.520887 34 H 5.902448 4.280905 4.497680 4.101868 11.203517 35 H 7.464382 6.980976 6.605616 5.585756 11.055468 36 H 6.046559 4.896466 4.044340 2.566719 9.704549 37 H 10.040475 8.017352 8.055465 3.346268 7.734421 38 H 11.857255 9.960685 9.809658 4.102906 5.626907 39 H 13.960182 12.182592 11.890664 5.843230 3.488302 40 H 12.521768 11.278958 10.552429 4.848543 3.489129 41 H 10.100679 8.806568 8.111339 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954266 12.123387 43 H 4.151324 2.778069 2.083239 5.079058 12.379971 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481926 2.538638 0.000000 14 C 4.070896 3.611980 1.516217 0.000000 15 C 4.720517 4.144228 2.695929 1.567984 0.000000 16 C 5.116279 5.057335 3.898180 2.589652 1.478400 17 C 5.834427 5.739491 4.984158 3.819870 2.449525 18 C 6.397226 5.871707 5.300961 4.368273 2.816590 19 C 5.874430 4.961613 4.502956 3.884549 2.437619 20 C 4.942447 3.921778 3.176037 2.672440 1.468761 21 C 5.500304 4.800126 2.594259 1.467374 1.580378 22 C 6.623022 6.177008 3.871083 2.617121 2.687374 23 C 8.502915 8.397734 6.064533 4.789396 4.902353 24 C 8.808775 8.382799 6.024598 4.833291 4.740813 25 C 10.211181 9.655211 7.301358 6.185116 5.972724 26 C 11.292238 10.882432 8.499358 7.339256 7.181439 27 C 12.584900 12.072726 9.697269 8.585148 8.355007 28 C 12.902936 12.175661 9.859258 8.844173 8.507640 29 C 11.977600 11.100283 8.855109 7.920849 7.522651 30 C 10.613671 9.797234 7.528462 6.552869 6.197505 31 C 14.299398 13.510973 11.215710 10.236607 9.863033 32 H 1.080589 3.137188 4.464567 4.892117 5.500404 33 H 3.150956 1.079889 2.879946 4.054624 4.431496 34 H 5.195486 5.483839 4.174844 2.766731 2.218505 35 H 7.453131 6.918800 6.345327 5.377941 3.813677 36 H 5.973243 4.902678 2.750856 2.174935 2.208851 37 H 9.268185 9.315236 7.001965 5.728549 5.882072 38 H 11.217606 11.003680 8.618565 7.404150 7.350115 39 H 13.432604 13.013963 10.621298 9.482140 9.287254 40 H 12.407926 11.373742 9.223765 8.393310 7.924249 41 H 9.942471 8.981394 6.797564 5.919195 5.502496 42 H 4.148706 2.668296 1.085134 2.174779 2.907748 43 H 3.892969 3.180759 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344238 0.000000 18 C 2.411879 1.446141 0.000000 19 C 2.772565 2.378438 1.349006 0.000000 20 C 2.436824 2.723940 2.345387 1.333446 0.000000 21 C 2.638997 3.742991 4.083558 3.662189 2.647697 22 C 3.118523 4.179441 4.711540 4.633937 3.879997 23 C 4.785103 5.670595 6.419867 6.697464 6.157719 24 C 4.862000 5.630196 6.080587 6.236732 5.774412 25 C 6.107238 6.701661 6.966509 7.141314 6.828258 26 C 7.154975 7.721467 8.096274 8.395796 8.118198 27 C 8.359950 8.825170 9.067453 9.361548 9.174519 28 C 8.658041 9.038360 9.058749 9.245210 9.130473 29 C 7.822455 8.191420 8.070390 8.128035 8.011310 30 C 6.521050 6.991076 6.966554 7.000647 6.782314 31 C 10.017511 10.326136 10.263198 10.451482 10.406041 32 H 5.663719 6.312875 7.000940 6.629899 5.798581 33 H 5.513547 6.102977 5.986145 4.899013 3.914096 34 H 1.081342 2.108004 3.394890 3.853740 3.427200 35 H 3.307615 2.181855 1.088657 2.160202 3.324110 36 H 3.477844 4.397163 4.403680 3.725827 2.718625 37 H 5.620934 6.456262 7.292676 7.671446 7.171162 38 H 7.190094 7.817190 8.373500 8.753993 8.426262 39 H 9.207063 9.664483 9.977479 10.338889 10.161277 40 H 8.326512 8.617384 8.319706 8.282291 8.231976 41 H 5.995462 6.454884 6.287457 6.171995 5.937172 42 H 4.304651 5.236401 5.258221 4.251640 2.951454 43 H 4.680550 5.870346 6.284349 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447337 6.306966 5.211373 4.269112 2.794650 29 C 6.478526 5.512633 4.953627 3.762258 2.420057 30 C 5.120030 4.128586 3.772886 2.484439 1.398628 31 C 8.822947 7.722898 6.621440 5.702782 4.228332 32 H 6.331521 7.342505 9.050891 9.478834 10.911696 33 H 5.010691 6.458487 8.786999 8.609265 9.786039 34 H 2.952388 3.073171 4.322042 4.697055 6.031773 35 H 4.930170 5.374195 6.847941 6.425666 7.132376 36 H 1.084756 2.125568 4.475302 3.907857 4.939757 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228584 6.869501 5.064283 4.650165 3.402000 40 H 6.932063 6.144216 5.894671 4.629252 3.402384 41 H 4.457881 3.726132 4.039134 2.673899 2.143534 42 H 2.759947 4.148505 6.475224 6.207032 7.351426 43 H 3.058079 4.073731 6.035757 6.087745 7.361568 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433683 2.452539 3.717616 32 H 11.926156 13.247699 13.643732 12.776351 11.401927 33 H 11.074116 12.194465 12.175066 11.023367 9.775622 34 H 6.937158 8.214131 8.682707 7.986799 6.666651 35 H 8.197542 9.055943 8.980101 8.023883 7.046029 36 H 6.270653 7.329705 7.304782 6.205597 4.916444 37 H 2.911666 4.247242 5.289121 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631892 9.740239 9.747606 8.640809 7.374789 43 H 8.487635 9.693499 9.917336 8.980507 7.666631 31 32 33 34 35 31 C 0.000000 32 H 15.054406 0.000000 33 H 13.461859 4.166399 0.000000 34 H 10.072997 5.610095 6.085659 0.000000 35 H 10.098895 8.023010 6.978775 4.187789 0.000000 36 H 8.618853 6.900894 4.882268 3.961431 5.184873 37 H 6.628396 9.737023 9.759627 5.032267 7.665594 38 H 4.579111 11.772884 11.295698 6.812657 8.525481 39 H 2.673605 14.052534 13.176726 8.981639 9.940921 40 H 2.673769 13.255213 11.196412 8.610070 8.217711 41 H 4.593547 10.782946 8.885397 6.287674 6.416798 42 H 11.050141 5.198662 2.576492 4.789630 6.248936 43 H 11.272778 4.796774 3.545926 4.768901 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545746 0.000000 38 H 6.634011 2.243057 0.000000 39 H 8.333277 4.693602 2.450813 0.000000 40 H 6.514207 6.336645 4.950915 4.297953 0.000000 41 H 4.097744 4.789948 4.289929 4.949505 2.475368 42 H 2.495267 7.476718 8.882227 10.717154 8.887327 43 H 3.194468 6.906365 8.551365 10.578046 9.394739 41 42 43 41 H 0.000000 42 H 6.536328 0.000000 43 H 7.010333 1.774698 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): 0.3202117 0.0637647 0.0616382 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 2859.4095627031 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000032 0.000027 -0.000017 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2220 2134. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 220. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2746 1230. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000000996 0.000000091 -0.000000509 2 9 0.000000632 0.000001940 -0.000000483 3 9 0.000001436 -0.000000082 0.000000623 4 8 -0.000000460 -0.000000019 -0.000000218 5 1 -0.000000399 0.000000088 -0.000000220 6 7 0.000000880 -0.000000103 0.000000514 7 7 0.000000067 -0.000000106 0.000000066 8 7 0.000000404 -0.000000376 0.000000373 9 7 -0.000000278 -0.000000234 -0.000000019 10 7 -0.000000687 -0.000000489 0.000000087 11 6 0.000000344 0.000000019 0.000000134 12 6 0.000000919 -0.000000439 0.000000558 13 6 0.000000306 -0.000000675 0.000000347 14 6 0.000000096 -0.000000166 0.000000135 15 6 0.000000464 0.000000150 0.000000089 16 6 0.000000401 0.000000897 -0.000000166 17 6 0.000000687 0.000001357 -0.000000145 18 6 0.000001278 0.000001266 0.000000142 19 6 0.000001478 0.000000873 0.000000354 20 6 0.000001088 0.000000239 0.000000508 21 6 0.000000082 -0.000000220 0.000000098 22 6 -0.000000325 -0.000000128 -0.000000105 23 6 -0.000001192 0.000000042 -0.000000584 24 6 -0.000000697 -0.000000134 -0.000000298 25 6 -0.000000739 -0.000000243 -0.000000258 26 6 -0.000001172 -0.000000139 -0.000000492 27 6 -0.000001191 -0.000000254 -0.000000479 28 6 -0.000000667 -0.000000383 -0.000000181 29 6 -0.000000191 -0.000000495 0.000000074 30 6 -0.000000247 -0.000000370 0.000000063 31 6 -0.000000641 -0.000000587 -0.000000265 32 1 0.000000193 0.000000315 -0.000000030 33 1 0.000001237 -0.000000671 0.000000858 34 1 -0.000000090 0.000000978 -0.000000416 35 1 0.000001535 0.000001556 0.000000068 36 1 0.000000374 -0.000000557 0.000000397 37 1 -0.000001575 0.000000174 -0.000000815 38 1 -0.000001567 0.000000047 -0.000000741 39 1 -0.000001541 -0.000000126 -0.000000676 40 1 0.000000173 -0.000000662 0.000000343 41 1 0.000000127 -0.000000509 0.000000275 42 1 0.000000600 -0.000000857 0.000000635 43 1 -0.000000148 -0.000001011 0.000000358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001940 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000188 RMS 0.000000028 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 25 26 28 39 95 DE= -4.96D-11 DEPred=-2.49D-11 R= 1.99D+00 Trust test= 1.99D+00 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 -1 ITU= 0 0 -1 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 1 0 1 0 Eigenvalues --- 0.00065 0.00200 0.00253 0.00325 0.00819 Eigenvalues --- 0.01152 0.01366 0.01525 0.01650 0.01832 Eigenvalues --- 0.01874 0.01941 0.02008 0.02024 0.02093 Eigenvalues --- 0.02121 0.02169 0.02171 0.02192 0.02218 Eigenvalues --- 0.02232 0.02238 0.02264 0.02349 0.02400 Eigenvalues --- 0.02480 0.02558 0.02584 0.02648 0.02795 Eigenvalues --- 0.03088 0.03787 0.04048 0.05240 0.05619 Eigenvalues --- 0.05683 0.05872 0.06554 0.06739 0.07441 Eigenvalues --- 0.07589 0.08386 0.09177 0.10142 0.12435 Eigenvalues --- 0.13037 0.14005 0.15632 0.15881 0.15924 Eigenvalues --- 0.15966 0.15990 0.16002 0.16016 0.16101 Eigenvalues --- 0.16551 0.17668 0.19634 0.20288 0.21415 Eigenvalues --- 0.22014 0.22373 0.22853 0.22907 0.23998 Eigenvalues --- 0.24015 0.24278 0.24354 0.24728 0.24990 Eigenvalues --- 0.25137 0.25808 0.26147 0.26671 0.28052 Eigenvalues --- 0.29335 0.29658 0.30444 0.31772 0.32175 Eigenvalues --- 0.33101 0.34016 0.34383 0.34897 0.35044 Eigenvalues --- 0.35158 0.35326 0.35377 0.35438 0.35474 Eigenvalues --- 0.35487 0.35595 0.35640 0.35855 0.35890 Eigenvalues --- 0.36013 0.36201 0.36649 0.40141 0.42217 Eigenvalues --- 0.42762 0.43676 0.43862 0.46004 0.46143 Eigenvalues --- 0.46844 0.47518 0.48165 0.48789 0.49259 Eigenvalues --- 0.50683 0.51101 0.51854 0.53343 0.53573 Eigenvalues --- 0.54190 0.55980 0.57153 0.59035 0.60661 Eigenvalues --- 0.64866 0.66952 1.29730 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-1.12855640D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56926 0.43074 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001741 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 -0.00000 0.00000 0.00000 3.29531 R2 3.24083 -0.00000 0.00000 -0.00000 -0.00000 3.24083 R3 2.54101 -0.00000 -0.00000 -0.00000 -0.00000 2.54101 R4 2.55794 0.00000 0.00000 0.00000 0.00000 2.55794 R5 1.85483 -0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60610 0.00000 -0.00000 0.00000 0.00000 2.60610 R7 2.55824 0.00000 -0.00000 0.00000 0.00000 2.55824 R8 2.49689 -0.00000 -0.00000 0.00000 -0.00000 2.49689 R9 2.56053 0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53144 -0.00000 0.00000 -0.00000 -0.00000 2.53144 R12 2.74701 -0.00000 -0.00000 0.00000 -0.00000 2.74701 R13 2.45495 0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60338 -0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 0.00000 0.00000 -0.00000 0.00000 2.18740 R16 2.04202 0.00000 -0.00000 0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 0.00000 -0.00000 2.04069 R18 2.86524 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05061 -0.00000 -0.00000 0.00000 0.00000 2.05061 R20 2.06492 -0.00000 -0.00000 0.00000 -0.00000 2.06492 R21 2.96306 0.00000 0.00000 -0.00000 -0.00000 2.96306 R22 2.77293 -0.00000 -0.00000 0.00000 -0.00000 2.77293 R23 2.79377 -0.00000 -0.00000 0.00000 -0.00000 2.79377 R24 2.77556 0.00000 -0.00000 0.00000 0.00000 2.77556 R25 2.98648 -0.00000 -0.00000 0.00000 0.00000 2.98648 R26 2.54024 0.00000 0.00000 -0.00000 0.00000 2.54024 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73281 0.00000 -0.00000 0.00000 -0.00000 2.73281 R29 2.54925 0.00000 0.00000 -0.00000 0.00000 2.54925 R30 2.05726 -0.00000 0.00000 -0.00000 -0.00000 2.05726 R31 2.51985 0.00000 0.00000 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-0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 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 0.000017 0.000004 NO Predicted change in Energy=-5.629205D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733013 5.276208 7.319074 2 9 0 -1.124213 7.878416 3.771813 3 9 0 3.834151 9.718471 3.960916 4 8 0 3.139141 5.677425 4.877607 5 1 0 3.376321 5.429708 3.957937 6 7 0 5.318606 7.406524 0.969540 7 7 0 4.495085 6.001974 2.519035 8 7 0 4.997052 7.113099 3.110124 9 7 0 2.016969 7.547542 8.471805 10 7 0 -0.448149 9.374185 15.437713 11 6 0 4.708248 6.228166 1.237131 12 6 0 5.478256 7.936426 2.169352 13 6 0 4.934063 7.260088 4.554955 14 6 0 3.530431 6.987303 5.059258 15 6 0 2.380814 8.044517 4.920499 16 6 0 1.044593 7.520272 4.566458 17 6 0 0.090861 8.347831 4.105462 18 6 0 0.283466 9.778363 4.193805 19 6 0 1.558936 10.217531 4.182588 20 6 0 2.589600 9.395875 4.384309 21 6 0 3.039592 7.615151 6.291357 22 6 0 2.290493 6.927908 7.363244 23 6 0 1.090025 5.482128 8.895555 24 6 0 1.333206 6.743668 9.357344 25 6 0 0.942605 7.293540 10.668628 26 6 0 0.246638 6.522433 11.606417 27 6 0 -0.113182 7.052121 12.832588 28 6 0 0.221094 8.374178 13.142838 29 6 0 0.916079 9.154772 12.215170 30 6 0 1.270772 8.614327 10.991105 31 6 0 -0.149290 8.927529 14.412508 32 1 0 4.413393 5.519015 0.476975 33 1 0 5.925086 8.892317 2.399082 34 1 0 0.837686 6.466688 4.694725 35 1 0 -0.579330 10.398593 4.430597 36 1 0 3.646648 8.420314 6.691224 37 1 0 0.580447 4.667280 9.387233 38 1 0 -0.020258 5.496185 11.383072 39 1 0 -0.652125 6.446668 13.551898 40 1 0 1.174984 10.179344 12.455905 41 1 0 1.809046 9.212603 10.267110 42 1 0 5.278735 8.256704 4.810832 43 1 0 5.595410 6.522608 5.016213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245788 0.000000 3 F 5.951950 5.292157 0.000000 4 O 2.845863 4.923751 4.201597 0.000000 5 H 3.744499 5.126950 4.313132 0.981535 0.000000 6 N 7.596796 7.041685 4.061654 4.797169 4.075633 7 N 5.585352 6.055327 4.040817 2.739849 1.910382 8 N 5.634127 6.204307 2.977273 2.938875 2.485832 9 N 2.562884 5.662723 5.325712 4.204149 5.167985 10 N 9.352174 11.780815 12.254529 11.749490 12.726772 11 C 6.837271 6.570048 4.512791 4.002308 3.132786 12 C 6.900959 6.794397 3.014708 4.231924 3.728378 13 C 4.671494 6.139898 2.757959 2.414678 2.476546 14 C 3.356386 4.910937 2.959372 1.379088 1.913834 15 C 3.719723 3.692192 2.415598 2.485965 2.958849 16 C 3.617546 2.337401 3.602832 2.807139 3.190253 17 C 4.739076 1.344647 3.988956 4.125444 4.396755 18 C 5.669030 2.401965 3.558818 5.043824 5.341553 19 C 5.855299 3.583222 2.339830 4.857228 5.126072 20 C 5.130131 4.058354 1.353602 3.791069 4.065858 21 C 2.869496 4.873878 3.238246 2.400704 3.214716 22 C 1.743802 5.045994 4.663256 2.909004 3.875531 23 C 1.714972 6.074354 7.058860 4.514524 5.441505 24 C 2.543193 6.206829 6.650235 4.946345 5.920677 25 C 3.989221 7.223565 7.696410 6.400979 7.377685 26 C 4.705708 8.068392 9.029872 7.372754 8.335959 27 C 6.079567 9.154376 10.069629 8.703398 9.673071 28 C 6.767535 9.480071 9.958363 9.170688 10.148289 29 C 6.299396 8.779644 8.773004 8.418657 9.386735 30 C 4.984026 7.641708 7.563968 7.034988 8.002537 31 C 8.197073 10.736644 11.212902 10.596759 11.574228 32 H 7.352396 6.862055 5.487149 4.584144 3.633262 33 H 7.406486 7.252930 2.737493 4.923424 4.573389 34 H 3.017625 2.587236 4.482340 2.439893 2.839516 35 H 6.318944 2.661237 4.490209 6.026298 6.368705 36 H 3.733844 5.619406 3.029018 3.327192 4.060500 37 H 2.444684 6.689559 8.096050 5.282427 6.154304 38 H 4.431526 8.051398 9.368702 7.234344 8.165403 39 H 6.775467 9.895598 11.082342 9.497830 10.454984 40 H 7.123143 9.273297 8.913383 9.030824 9.981001 41 H 4.918526 7.250720 6.642667 6.581290 7.521457 42 H 5.267521 6.497723 2.223948 3.351866 3.512623 43 H 4.666347 6.967071 3.798582 2.601308 2.690489 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197846 6.630634 6.149574 0.000000 10 N 15.698890 14.237260 13.664998 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830980 15.431862 12 C 1.321300 2.197955 1.339581 7.200878 14.602699 13 C 3.608950 2.433212 1.453655 4.892216 12.323636 14 C 4.483202 2.890356 2.442524 3.774906 11.368317 15 C 4.964648 3.795938 3.315072 3.604323 10.971911 16 C 5.587302 4.289879 4.231860 4.024673 11.128766 17 C 6.168418 5.236123 5.156159 4.838937 11.391393 18 C 6.432273 5.899466 5.522309 5.126684 11.274932 19 C 5.688634 5.399935 4.754822 5.073068 11.463745 20 C 4.802670 4.316095 3.553934 4.522374 11.463251 21 C 5.793027 4.353299 3.768813 2.409291 9.945570 22 C 7.090697 5.402215 5.044679 1.299104 8.870258 23 C 9.187269 7.247391 7.169111 2.303199 7.766203 24 C 9.310105 7.570341 7.251760 1.377652 6.860300 25 C 10.641168 8.983547 8.579166 2.458619 5.385856 26 C 11.817344 10.044933 9.752042 3.743088 4.826390 27 C 13.052273 11.344968 10.983831 4.878465 3.505832 28 C 13.232919 11.694422 11.182819 5.072183 2.591206 29 C 12.202573 10.805760 10.184529 4.219944 3.506286 30 C 10.875455 9.433798 8.845831 2.835792 4.827462 31 C 14.591941 13.098999 12.550733 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589242 16.196314 33 H 2.149183 3.226976 2.128954 7.345731 14.520889 34 H 5.902452 4.280905 4.497681 4.101864 11.203512 35 H 7.464385 6.980975 6.605616 5.585752 11.055461 36 H 6.046559 4.896465 4.044340 2.566720 9.704550 37 H 10.040476 8.017352 8.055465 3.346268 7.734421 38 H 11.857256 9.960687 9.809663 4.102906 5.626907 39 H 13.960182 12.182594 11.890668 5.843230 3.488303 40 H 12.521769 11.278956 10.552426 4.848543 3.489129 41 H 10.100680 8.806565 8.111335 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954266 12.123388 43 H 4.151324 2.778069 2.083239 5.079060 12.379974 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481926 2.538638 0.000000 14 C 4.070896 3.611981 1.516217 0.000000 15 C 4.720516 4.144229 2.695928 1.567984 0.000000 16 C 5.116280 5.057338 3.898180 2.589652 1.478400 17 C 5.834429 5.739494 4.984158 3.819870 2.449525 18 C 6.397227 5.871710 5.300961 4.368273 2.816590 19 C 5.874429 4.961615 4.502956 3.884549 2.437620 20 C 4.942446 3.921780 3.176037 2.672440 1.468761 21 C 5.500304 4.800127 2.594259 1.467374 1.580378 22 C 6.623023 6.177009 3.871083 2.617121 2.687373 23 C 8.502915 8.397735 6.064535 4.789396 4.902351 24 C 8.808775 8.382800 6.024600 4.833291 4.740811 25 C 10.211181 9.655212 7.301359 6.185116 5.972722 26 C 11.292238 10.882435 8.499364 7.339257 7.181430 27 C 12.584900 12.072729 9.697275 8.585149 8.355000 28 C 12.902936 12.175662 9.859259 8.844173 8.507639 29 C 11.977600 11.100283 8.855106 7.920848 7.522655 30 C 10.613671 9.797234 7.528459 6.552868 6.197511 31 C 14.299398 13.510974 11.215712 10.236607 9.863031 32 H 1.080589 3.137188 4.464567 4.892117 5.500404 33 H 3.150956 1.079889 2.879946 4.054625 4.431498 34 H 5.195488 5.483842 4.174844 2.766731 2.218504 35 H 7.453131 6.918803 6.345327 5.377941 3.813677 36 H 5.973243 4.902679 2.750855 2.174935 2.208852 37 H 9.268185 9.315237 7.001966 5.728549 5.882071 38 H 11.217606 11.003684 8.618575 7.404151 7.350102 39 H 13.432603 13.013966 10.621306 9.482142 9.287244 40 H 12.407926 11.373741 9.223759 8.393310 7.924257 41 H 9.942472 8.981392 6.797555 5.919193 5.502508 42 H 4.148706 2.668296 1.085134 2.174779 2.907748 43 H 3.892969 3.180758 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446140 0.000000 19 C 2.772565 2.378439 1.349006 0.000000 20 C 2.436825 2.723940 2.345387 1.333447 0.000000 21 C 2.638996 3.742990 4.083558 3.662190 2.647698 22 C 3.118521 4.179439 4.711539 4.633937 3.879997 23 C 4.785099 5.670589 6.419862 6.697461 6.157717 24 C 4.861996 5.630190 6.080581 6.236729 5.774410 25 C 6.107232 6.701653 6.966502 7.141310 6.828255 26 C 7.154958 7.721443 8.096250 8.395779 8.118188 27 C 8.359935 8.825148 9.067431 9.361533 9.174510 28 C 8.658036 9.038353 9.058743 9.245206 9.130471 29 C 7.822461 8.191429 8.070400 8.128043 8.011316 30 C 6.521058 6.991087 6.966566 7.000658 6.782321 31 C 10.017506 10.326129 10.263192 10.451479 10.406039 32 H 5.663719 6.312876 7.000940 6.629898 5.798580 33 H 5.513551 6.102981 5.986149 4.899016 3.914098 34 H 1.081342 2.108004 3.394889 3.853740 3.427200 35 H 3.307615 2.181855 1.088657 2.160202 3.324109 36 H 3.477844 4.397163 4.403680 3.725827 2.718626 37 H 5.620930 6.456257 7.292672 7.671444 7.171161 38 H 7.190067 7.817151 8.373462 8.753967 8.426246 39 H 9.207041 9.664451 9.977447 10.338867 10.161264 40 H 8.326526 8.617405 8.319729 8.282309 8.231987 41 H 5.995482 6.454912 6.287488 6.172021 5.937187 42 H 4.304651 5.236401 5.258221 4.251640 2.951454 43 H 4.680550 5.870346 6.284349 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864287 3.588322 2.539043 1.474583 0.000000 26 C 6.102826 4.727184 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447338 6.306966 5.211372 4.269111 2.794650 29 C 6.478526 5.512633 4.953627 3.762258 2.420057 30 C 5.120030 4.128586 3.772886 2.484439 1.398628 31 C 8.822947 7.722898 6.621440 5.702782 4.228332 32 H 6.331521 7.342505 9.050891 9.478834 10.911696 33 H 5.010692 6.458488 8.787000 8.609266 9.786041 34 H 2.952388 3.073168 4.322037 4.697050 6.031767 35 H 4.930170 5.374193 6.847936 6.425660 7.132368 36 H 1.084756 2.125568 4.475303 3.907858 4.939758 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228584 6.869501 5.064283 4.650165 3.402000 40 H 6.932063 6.144216 5.894671 4.629253 3.402384 41 H 4.457881 3.726132 4.039133 2.673899 2.143534 42 H 2.759947 4.148505 6.475225 6.207033 7.351427 43 H 3.058079 4.073732 6.035759 6.087748 7.361571 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397462 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433683 2.452539 3.717616 32 H 11.926155 13.247697 13.643731 12.776352 11.401928 33 H 11.074120 12.194468 12.175068 11.023367 9.775622 34 H 6.937141 8.214116 8.682702 7.986804 6.666657 35 H 8.197513 9.055916 8.980093 8.023896 7.046045 36 H 6.270657 7.329709 7.304783 6.205595 4.916442 37 H 2.911666 4.247242 5.289120 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631898 9.740245 9.747607 8.640805 7.374784 43 H 8.487647 9.693510 9.917339 8.980501 7.666624 31 32 33 34 35 31 C 0.000000 32 H 15.054406 0.000000 33 H 13.461861 4.166399 0.000000 34 H 10.072992 5.610096 6.085663 0.000000 35 H 10.098887 8.023010 6.978779 4.187789 0.000000 36 H 8.618854 6.900893 4.882269 3.961430 5.184873 37 H 6.628396 9.737023 9.759628 5.032263 7.665590 38 H 4.579111 11.772882 11.295703 6.812630 8.525437 39 H 2.673605 14.052532 13.176730 8.981618 9.940883 40 H 2.673769 13.255215 11.196410 8.610081 8.217740 41 H 4.593547 10.782947 8.885394 6.287691 6.416836 42 H 11.050142 5.198662 2.576492 4.789630 6.248936 43 H 11.272781 4.796775 3.545924 4.768901 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634016 2.243057 0.000000 39 H 8.333281 4.693602 2.450813 0.000000 40 H 6.514204 6.336645 4.950915 4.297953 0.000000 41 H 4.097739 4.789948 4.289929 4.949505 2.475368 42 H 2.495266 7.476718 8.882237 10.717163 8.887320 43 H 3.194467 6.906367 8.551384 10.578062 9.394727 41 42 43 41 H 0.000000 42 H 6.536318 0.000000 43 H 7.010317 1.774698 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): 0.3202118 0.0637647 0.0616383 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 2859.4096925880 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000025 -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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1993 1916. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2469. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2020 747. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000000990 0.000000174 -0.000000503 2 9 0.000000620 0.000001936 -0.000000476 3 9 0.000001202 -0.000000137 0.000000717 4 8 -0.000000444 -0.000000009 -0.000000201 5 1 -0.000000401 0.000000095 -0.000000199 6 7 0.000000856 -0.000000171 0.000000551 7 7 0.000000046 -0.000000147 0.000000071 8 7 0.000000459 -0.000000424 0.000000401 9 7 -0.000000197 -0.000000210 -0.000000096 10 7 -0.000000702 -0.000000485 0.000000116 11 6 0.000000395 0.000000120 0.000000079 12 6 0.000000886 -0.000000404 0.000000498 13 6 0.000000240 -0.000000658 0.000000394 14 6 0.000000081 -0.000000199 0.000000119 15 6 0.000000477 0.000000367 0.000000132 16 6 0.000000390 0.000000886 -0.000000196 17 6 0.000000723 0.000001300 -0.000000188 18 6 0.000001290 0.000001310 0.000000088 19 6 0.000001637 0.000000719 0.000000455 20 6 0.000001196 0.000000307 0.000000353 21 6 0.000000071 -0.000000214 0.000000135 22 6 -0.000000326 -0.000000169 -0.000000143 23 6 -0.000001205 -0.000000005 -0.000000585 24 6 -0.000000740 -0.000000177 -0.000000275 25 6 -0.000000716 -0.000000223 -0.000000255 26 6 -0.000001198 -0.000000158 -0.000000406 27 6 -0.000001079 -0.000000059 -0.000000396 28 6 -0.000000705 -0.000000335 -0.000000048 29 6 -0.000000368 -0.000000599 0.000000212 30 6 -0.000000266 -0.000000311 0.000000091 31 6 -0.000000529 -0.000000719 -0.000000606 32 1 0.000000191 0.000000312 -0.000000017 33 1 0.000001250 -0.000000669 0.000000859 34 1 -0.000000104 0.000000960 -0.000000429 35 1 0.000001491 0.000001586 0.000000098 36 1 0.000000355 -0.000000572 0.000000397 37 1 -0.000001578 0.000000164 -0.000000801 38 1 -0.000001499 -0.000000005 -0.000000734 39 1 -0.000001453 -0.000000152 -0.000000678 40 1 0.000000105 -0.000000659 0.000000284 41 1 0.000000069 -0.000000478 0.000000213 42 1 0.000000610 -0.000000862 0.000000622 43 1 -0.000000140 -0.000001024 0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001936 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000352 RMS 0.000000075 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 25 26 28 39 96 DE= -5.00D-12 DEPred=-5.63D-12 R= 8.89D-01 Trust test= 8.89D-01 RLast= 5.96D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= -1 0 0 -1 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 1 0 1 0 Eigenvalues --- 0.00004 0.00177 0.00227 0.00414 0.00832 Eigenvalues --- 0.01233 0.01343 0.01531 0.01638 0.01831 Eigenvalues --- 0.01871 0.01916 0.02006 0.02020 0.02096 Eigenvalues --- 0.02121 0.02168 0.02170 0.02190 0.02216 Eigenvalues --- 0.02231 0.02237 0.02262 0.02342 0.02437 Eigenvalues --- 0.02467 0.02552 0.02578 0.02646 0.02816 Eigenvalues --- 0.03111 0.03767 0.04014 0.05224 0.05598 Eigenvalues --- 0.05714 0.05874 0.06549 0.06743 0.07473 Eigenvalues --- 0.07603 0.08627 0.09175 0.10127 0.12429 Eigenvalues --- 0.13180 0.13943 0.15613 0.15881 0.15944 Eigenvalues --- 0.15973 0.16002 0.16005 0.16019 0.16192 Eigenvalues --- 0.16535 0.17670 0.19912 0.20282 0.21487 Eigenvalues --- 0.21999 0.22315 0.22862 0.22959 0.23958 Eigenvalues --- 0.24103 0.24280 0.24497 0.24766 0.24987 Eigenvalues --- 0.25212 0.25820 0.26159 0.27132 0.28702 Eigenvalues --- 0.29579 0.29970 0.31211 0.32135 0.32422 Eigenvalues --- 0.33140 0.34212 0.34492 0.34909 0.35105 Eigenvalues --- 0.35186 0.35338 0.35411 0.35440 0.35477 Eigenvalues --- 0.35516 0.35599 0.35760 0.35861 0.35988 Eigenvalues --- 0.36063 0.36293 0.37043 0.40369 0.42317 Eigenvalues --- 0.42764 0.43021 0.43794 0.46034 0.46472 Eigenvalues --- 0.46875 0.47955 0.48261 0.48743 0.49778 Eigenvalues --- 0.51018 0.51823 0.52672 0.53379 0.53945 Eigenvalues --- 0.55276 0.56777 0.58297 0.59873 0.61179 Eigenvalues --- 0.64906 0.68471 1.42243 Eigenvalue 1 is 4.25D-05 Eigenvector: D88 D87 D86 D85 D77 1 -0.40182 -0.39755 -0.38601 -0.38174 -0.22060 D75 D79 D78 D76 D80 1 -0.21575 -0.19576 -0.19396 -0.18911 -0.16912 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-1.57791360D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.16023 0.83977 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001350 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 -0.00000 -0.00000 -0.00000 3.29531 R2 3.24083 -0.00000 0.00000 -0.00000 0.00000 3.24083 R3 2.54101 -0.00000 0.00000 -0.00000 0.00000 2.54101 R4 2.55794 -0.00000 -0.00000 0.00000 0.00000 2.55794 R5 1.85483 -0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60610 -0.00000 -0.00000 -0.00000 -0.00000 2.60610 R7 2.55824 -0.00000 -0.00000 0.00000 -0.00000 2.55824 R8 2.49689 -0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 -0.00000 0.00000 2.49263 R11 2.53144 0.00000 0.00000 0.00000 0.00000 2.53144 R12 2.74701 0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60338 0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 0.00000 -0.00000 0.00000 0.00000 2.18740 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 0.00000 -0.00000 0.00000 0.00000 2.86524 R19 2.05061 -0.00000 -0.00000 -0.00000 -0.00000 2.05061 R20 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96306 0.00000 0.00000 0.00000 0.00000 2.96306 R22 2.77293 0.00000 0.00000 -0.00000 -0.00000 2.77293 R23 2.79377 -0.00000 0.00000 -0.00000 -0.00000 2.79377 R24 2.77556 -0.00000 -0.00000 -0.00000 -0.00000 2.77556 R25 2.98648 -0.00000 -0.00000 0.00000 -0.00000 2.98648 R26 2.54024 0.00000 -0.00000 0.00000 0.00000 2.54024 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73281 0.00000 0.00000 -0.00000 -0.00000 2.73281 R29 2.54925 0.00000 -0.00000 0.00000 0.00000 2.54925 R30 2.05726 0.00000 0.00000 -0.00000 0.00000 2.05726 R31 2.51985 -0.00000 -0.00000 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0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D92 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D93 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D94 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D95 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D96 -3.14151 0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00023 0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D98 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D99 3.14121 -0.00000 -0.00000 0.00000 -0.00000 3.14121 D100 -0.00026 -0.00000 -0.00000 0.00000 -0.00000 -0.00026 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 0.00000 0.00000 -3.14127 D103 3.14158 -0.00000 -0.00000 0.00000 -0.00000 3.14158 D104 0.00019 -0.00000 -0.00000 0.00000 -0.00000 0.00019 D105 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 -0.00000 0.00000 0.00000 3.14151 D108 -0.00022 -0.00000 -0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 -0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 0.00000 -0.00000 0.00000 3.14140 D111 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00005 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=-2.571171D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733005 5.276210 7.319072 2 9 0 -1.124210 7.878428 3.771808 3 9 0 3.834159 9.718470 3.960922 4 8 0 3.139136 5.677425 4.877605 5 1 0 3.376316 5.429708 3.957935 6 7 0 5.318605 7.406522 0.969541 7 7 0 4.495082 6.001972 2.519035 8 7 0 4.997052 7.113094 3.110125 9 7 0 2.016969 7.547540 8.471806 10 7 0 -0.448149 9.374184 15.437713 11 6 0 4.708245 6.228165 1.237131 12 6 0 5.478256 7.936423 2.169354 13 6 0 4.934063 7.260082 4.554956 14 6 0 3.530430 6.987301 5.059258 15 6 0 2.380816 8.044518 4.920499 16 6 0 1.044593 7.520277 4.566457 17 6 0 0.090865 8.347840 4.105459 18 6 0 0.283474 9.778371 4.193802 19 6 0 1.558945 10.217536 4.182589 20 6 0 2.589606 9.395876 4.384311 21 6 0 3.039592 7.615150 6.291358 22 6 0 2.290491 6.927907 7.363243 23 6 0 1.090018 5.482129 8.895553 24 6 0 1.333204 6.743667 9.357344 25 6 0 0.942605 7.293539 10.668629 26 6 0 0.246660 6.522424 11.606427 27 6 0 -0.113161 7.052112 12.832599 28 6 0 0.221094 8.374177 13.142838 29 6 0 0.916058 9.154779 12.215161 30 6 0 1.270750 8.614333 10.991096 31 6 0 -0.149290 8.927528 14.412509 32 1 0 4.413388 5.519016 0.476974 33 1 0 5.925089 8.892312 2.399085 34 1 0 0.837684 6.466694 4.694723 35 1 0 -0.579322 10.398603 4.430592 36 1 0 3.646649 8.420310 6.691226 37 1 0 0.580436 4.667283 9.387228 38 1 0 -0.020218 5.496169 11.383091 39 1 0 -0.652086 6.446653 13.551916 40 1 0 1.174946 10.179356 12.455888 41 1 0 1.809008 9.212615 10.267093 42 1 0 5.278739 8.256697 4.810835 43 1 0 5.595407 6.522600 5.016213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245788 0.000000 3 F 5.951949 5.292158 0.000000 4 O 2.845863 4.923751 4.201596 0.000000 5 H 3.744499 5.126949 4.313132 0.981535 0.000000 6 N 7.596795 7.041680 4.061655 4.797169 4.075632 7 N 5.585352 6.055326 4.040818 2.739849 1.910382 8 N 5.634127 6.204306 2.977274 2.938875 2.485832 9 N 2.562884 5.662726 5.325710 4.204149 5.167985 10 N 9.352174 11.780818 12.254527 11.749490 12.726772 11 C 6.837271 6.570044 4.512792 4.002308 3.132785 12 C 6.900959 6.794393 3.014708 4.231924 3.728377 13 C 4.671494 6.139897 2.757959 2.414678 2.476546 14 C 3.356386 4.910937 2.959371 1.379088 1.913834 15 C 3.719723 3.692192 2.415597 2.485965 2.958849 16 C 3.617545 2.337401 3.602832 2.807139 3.190253 17 C 4.739076 1.344647 3.988956 4.125444 4.396755 18 C 5.669030 2.401965 3.558818 5.043823 5.341552 19 C 5.855299 3.583222 2.339830 4.857228 5.126072 20 C 5.130130 4.058354 1.353602 3.791069 4.065858 21 C 2.869496 4.873878 3.238244 2.400704 3.214716 22 C 1.743802 5.045996 4.663254 2.909003 3.875531 23 C 1.714972 6.074357 7.058858 4.514524 5.441505 24 C 2.543193 6.206833 6.650233 4.946345 5.920677 25 C 3.989221 7.223570 7.696409 6.400979 7.377684 26 C 4.705708 8.068413 9.029873 7.372753 8.335959 27 C 6.079567 9.154395 10.069630 8.703397 9.673071 28 C 6.767535 9.480075 9.958361 9.170688 10.148289 29 C 6.299396 8.779634 8.773000 8.418657 9.386735 30 C 4.984026 7.641696 7.563963 7.034989 8.002537 31 C 8.197073 10.736647 11.212900 10.596759 11.574228 32 H 7.352395 6.862051 5.487150 4.584143 3.633261 33 H 7.406486 7.252926 2.737491 4.923423 4.573389 34 H 3.017624 2.587236 4.482341 2.439893 2.839516 35 H 6.318946 2.661236 4.490209 6.026298 6.368704 36 H 3.733844 5.619407 3.029016 3.327192 4.060500 37 H 2.444684 6.689560 8.096049 5.282427 6.154304 38 H 4.431526 8.051434 9.368705 7.234343 8.165402 39 H 6.775467 9.895626 11.082345 9.497829 10.454983 40 H 7.123143 9.273276 8.913377 9.030825 9.981002 41 H 4.918526 7.250693 6.642660 6.581291 7.521457 42 H 5.267522 6.497723 2.223948 3.351865 3.512623 43 H 4.666347 6.967070 3.798582 2.601307 2.690489 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197845 6.630634 6.149574 0.000000 10 N 15.698890 14.237260 13.664998 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830979 15.431862 12 C 1.321300 2.197955 1.339581 7.200877 14.602698 13 C 3.608950 2.433212 1.453655 4.892216 12.323637 14 C 4.483202 2.890356 2.442524 3.774906 11.368317 15 C 4.964646 3.795938 3.315072 3.604324 10.971911 16 C 5.587300 4.289879 4.231859 4.024675 11.128767 17 C 6.168414 5.236122 5.156158 4.838940 11.391396 18 C 6.432268 5.899464 5.522307 5.126688 11.274935 19 C 5.688631 5.399935 4.754821 5.073071 11.463747 20 C 4.802668 4.316096 3.553933 4.522374 11.463250 21 C 5.793026 4.353299 3.768813 2.409291 9.945570 22 C 7.090696 5.402215 5.044679 1.299104 8.870258 23 C 9.187268 7.247391 7.169111 2.303199 7.766203 24 C 9.310104 7.570341 7.251759 1.377652 6.860300 25 C 10.641167 8.983547 8.579166 2.458619 5.385856 26 C 11.817343 10.044932 9.752040 3.743088 4.826390 27 C 13.052272 11.344968 10.983829 4.878465 3.505832 28 C 13.232918 11.694423 11.182819 5.072183 2.591206 29 C 12.202573 10.805761 10.184531 4.219944 3.506286 30 C 10.875454 9.433799 8.845833 2.835792 4.827462 31 C 14.591940 13.099000 12.550733 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589242 16.196314 33 H 2.149183 3.226976 2.128954 7.345730 14.520888 34 H 5.902450 4.280906 4.497681 4.101865 11.203512 35 H 7.464379 6.980973 6.605615 5.585758 11.055467 36 H 6.046559 4.896465 4.044340 2.566720 9.704550 37 H 10.040475 8.017352 8.055466 3.346268 7.734421 38 H 11.857255 9.960686 9.809659 4.102906 5.626907 39 H 13.960182 12.182592 11.890666 5.843230 3.488303 40 H 12.521768 11.278958 10.552429 4.848543 3.489129 41 H 10.100679 8.806568 8.111339 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954266 12.123389 43 H 4.151324 2.778069 2.083239 5.079059 12.379974 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481926 2.538638 0.000000 14 C 4.070895 3.611981 1.516217 0.000000 15 C 4.720516 4.144228 2.695929 1.567984 0.000000 16 C 5.116279 5.057336 3.898180 2.589653 1.478399 17 C 5.834426 5.739491 4.984158 3.819870 2.449524 18 C 6.397223 5.871706 5.300961 4.368273 2.816590 19 C 5.874427 4.961612 4.502956 3.884549 2.437620 20 C 4.942446 3.921778 3.176037 2.672440 1.468761 21 C 5.500303 4.800126 2.594259 1.467374 1.580378 22 C 6.623022 6.177009 3.871083 2.617121 2.687373 23 C 8.502915 8.397735 6.064534 4.789396 4.902351 24 C 8.808774 8.382799 6.024599 4.833291 4.740812 25 C 10.211181 9.655211 7.301359 6.185116 5.972722 26 C 11.292238 10.882433 8.499360 7.339256 7.181436 27 C 12.584900 12.072727 9.697272 8.585149 8.355005 28 C 12.902936 12.175662 9.859259 8.844173 8.507639 29 C 11.977600 11.100283 8.855110 7.920849 7.522651 30 C 10.613671 9.797235 7.528463 6.552869 6.197506 31 C 14.299398 13.510974 11.215712 10.236607 9.863031 32 H 1.080589 3.137188 4.464567 4.892117 5.500403 33 H 3.150956 1.079889 2.879946 4.054624 4.431496 34 H 5.195487 5.483841 4.174844 2.766731 2.218504 35 H 7.453127 6.918799 6.345328 5.377942 3.813677 36 H 5.973243 4.902678 2.750856 2.174934 2.208852 37 H 9.268185 9.315236 7.001966 5.728549 5.882071 38 H 11.217606 11.003681 8.618568 7.404150 7.350111 39 H 13.432603 13.013963 10.621300 9.482141 9.287251 40 H 12.407926 11.373743 9.223765 8.393311 7.924250 41 H 9.942471 8.981394 6.797563 5.919195 5.502498 42 H 4.148706 2.668296 1.085134 2.174779 2.907749 43 H 3.892969 3.180759 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446140 0.000000 19 C 2.772565 2.378439 1.349006 0.000000 20 C 2.436825 2.723940 2.345387 1.333447 0.000000 21 C 2.638996 3.742991 4.083559 3.662190 2.647697 22 C 3.118521 4.179440 4.711540 4.633938 3.879997 23 C 4.785100 5.670591 6.419865 6.697463 6.157717 24 C 4.861997 5.630193 6.080586 6.236731 5.774410 25 C 6.107235 6.701657 6.966507 7.141313 6.828256 26 C 7.154970 7.721460 8.096268 8.395792 8.118195 27 C 8.359944 8.825163 9.067448 9.361545 9.174516 28 C 8.658037 9.038356 9.058747 9.245209 9.130471 29 C 7.822454 8.191420 8.070392 8.128036 8.011310 30 C 6.521050 6.991076 6.966556 7.000649 6.782315 31 C 10.017507 10.326131 10.263195 10.451481 10.406039 32 H 5.663718 6.312873 7.000937 6.629896 5.798579 33 H 5.513549 6.102977 5.986145 4.899012 3.914096 34 H 1.081342 2.108004 3.394889 3.853741 3.427200 35 H 3.307615 2.181855 1.088657 2.160202 3.324110 36 H 3.477844 4.397163 4.403680 3.725828 2.718625 37 H 5.620930 6.456258 7.292673 7.671445 7.171160 38 H 7.190086 7.817179 8.373491 8.753987 8.426257 39 H 9.207056 9.664473 9.977471 10.338884 10.161273 40 H 8.326513 8.617387 8.319710 8.282295 8.231978 41 H 5.995465 6.454889 6.287464 6.172001 5.937175 42 H 4.304651 5.236401 5.258221 4.251641 2.951455 43 H 4.680550 5.870346 6.284349 5.535388 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447338 6.306966 5.211372 4.269112 2.794650 29 C 6.478526 5.512634 4.953627 3.762258 2.420057 30 C 5.120030 4.128586 3.772886 2.484439 1.398628 31 C 8.822948 7.722898 6.621440 5.702782 4.228332 32 H 6.331521 7.342505 9.050891 9.478834 10.911696 33 H 5.010691 6.458487 8.786999 8.609265 9.786040 34 H 2.952387 3.073168 4.322037 4.697051 6.031768 35 H 4.930172 5.374197 6.847940 6.425666 7.132375 36 H 1.084756 2.125568 4.475303 3.907857 4.939758 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228584 6.869501 5.064282 4.650165 3.402000 40 H 6.932063 6.144216 5.894671 4.629253 3.402384 41 H 4.457882 3.726132 4.039134 2.673899 2.143534 42 H 2.759947 4.148505 6.475224 6.207032 7.351427 43 H 3.058079 4.073732 6.035759 6.087747 7.361570 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433683 2.452539 3.717616 32 H 11.926156 13.247698 13.643731 12.776350 11.401927 33 H 11.074117 12.194466 12.175067 11.023367 9.775623 34 H 6.937151 8.214124 8.682702 7.986797 6.666649 35 H 8.197537 9.055938 8.980100 8.023887 7.046034 36 H 6.270655 7.329707 7.304783 6.205597 4.916445 37 H 2.911666 4.247242 5.289120 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631894 9.740241 9.747607 8.640809 7.374788 43 H 8.487639 9.693503 9.917339 8.980508 7.666631 31 32 33 34 35 31 C 0.000000 32 H 15.054406 0.000000 33 H 13.461860 4.166399 0.000000 34 H 10.072992 5.610095 6.085661 0.000000 35 H 10.098893 8.023006 6.978774 4.187789 0.000000 36 H 8.618854 6.900893 4.882268 3.961430 5.184875 37 H 6.628396 9.737023 9.759628 5.032262 7.665592 38 H 4.579111 11.772883 11.295699 6.812648 8.525473 39 H 2.673605 14.052533 13.176727 8.981631 9.940913 40 H 2.673769 13.255213 11.196412 8.610069 8.217719 41 H 4.593547 10.782946 8.885397 6.287676 6.416808 42 H 11.050143 5.198662 2.576492 4.789631 6.248937 43 H 11.272781 4.796774 3.545925 4.768901 7.313934 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634012 2.243057 0.000000 39 H 8.333279 4.693602 2.450813 0.000000 40 H 6.514207 6.336645 4.950915 4.297953 0.000000 41 H 4.097744 4.789948 4.289929 4.949505 2.475368 42 H 2.495266 7.476719 8.882230 10.717157 8.887327 43 H 3.194468 6.906367 8.551370 10.578051 9.394738 41 42 43 41 H 0.000000 42 H 6.536327 0.000000 43 H 7.010331 1.774698 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): 0.3202118 0.0637647 0.0616382 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 2859.4097065534 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 188. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2831 1701. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 188. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2746 1230. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 A.U. after 4 cycles NFock= 4 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 -0.000000997 0.000000095 -0.000000499 2 9 0.000000630 0.000001921 -0.000000457 3 9 0.000001341 -0.000000102 0.000000672 4 8 -0.000000430 -0.000000016 -0.000000217 5 1 -0.000000405 0.000000075 -0.000000207 6 7 0.000000878 -0.000000132 0.000000475 7 7 0.000000068 -0.000000092 0.000000069 8 7 0.000000427 -0.000000426 0.000000351 9 7 -0.000000265 -0.000000243 -0.000000048 10 7 -0.000000649 -0.000000575 -0.000000088 11 6 0.000000355 0.000000042 0.000000153 12 6 0.000000899 -0.000000432 0.000000604 13 6 0.000000228 -0.000000675 0.000000373 14 6 0.000000044 -0.000000166 0.000000114 15 6 0.000000528 0.000000260 0.000000162 16 6 0.000000312 0.000000924 -0.000000231 17 6 0.000000784 0.000001359 -0.000000209 18 6 0.000001358 0.000001315 0.000000117 19 6 0.000001475 0.000000687 0.000000428 20 6 0.000001075 0.000000355 0.000000379 21 6 0.000000115 -0.000000222 0.000000126 22 6 -0.000000336 -0.000000133 -0.000000096 23 6 -0.000001161 0.000000050 -0.000000569 24 6 -0.000000744 -0.000000130 -0.000000295 25 6 -0.000000715 -0.000000222 -0.000000256 26 6 -0.000001187 -0.000000118 -0.000000516 27 6 -0.000001167 -0.000000184 -0.000000452 28 6 -0.000000688 -0.000000396 -0.000000134 29 6 -0.000000229 -0.000000516 0.000000119 30 6 -0.000000236 -0.000000430 0.000000053 31 6 -0.000000651 -0.000000511 -0.000000147 32 1 0.000000194 0.000000317 -0.000000033 33 1 0.000001248 -0.000000655 0.000000855 34 1 -0.000000100 0.000000942 -0.000000429 35 1 0.000001532 0.000001566 0.000000107 36 1 0.000000364 -0.000000559 0.000000404 37 1 -0.000001571 0.000000163 -0.000000807 38 1 -0.000001557 0.000000022 -0.000000750 39 1 -0.000001524 -0.000000129 -0.000000675 40 1 0.000000155 -0.000000662 0.000000332 41 1 0.000000121 -0.000000496 0.000000248 42 1 0.000000608 -0.000000851 0.000000627 43 1 -0.000000127 -0.000001023 0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001921 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000062 RMS 0.000000010 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 25 26 28 39 97 DE= -3.64D-12 DEPred=-2.57D-11 R= 1.41D-01 Trust test= 1.41D-01 RLast= 4.94D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 -1 0 0 -1 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 1 0 1 0 Eigenvalues --- 0.00020 0.00063 0.00227 0.00300 0.00816 Eigenvalues --- 0.01113 0.01321 0.01524 0.01648 0.01831 Eigenvalues --- 0.01871 0.01934 0.02010 0.02025 0.02085 Eigenvalues --- 0.02121 0.02161 0.02171 0.02190 0.02218 Eigenvalues --- 0.02232 0.02237 0.02266 0.02352 0.02393 Eigenvalues --- 0.02455 0.02554 0.02579 0.02652 0.02825 Eigenvalues --- 0.03077 0.03731 0.04023 0.05146 0.05610 Eigenvalues --- 0.05696 0.05877 0.06567 0.06743 0.07153 Eigenvalues --- 0.07520 0.08250 0.09196 0.10308 0.12605 Eigenvalues --- 0.13081 0.14089 0.15611 0.15881 0.15933 Eigenvalues --- 0.15942 0.15988 0.16002 0.16016 0.16078 Eigenvalues --- 0.16552 0.17702 0.19509 0.20258 0.21293 Eigenvalues --- 0.22006 0.22357 0.22836 0.22914 0.23945 Eigenvalues --- 0.23982 0.24260 0.24391 0.24739 0.24990 Eigenvalues --- 0.25128 0.25790 0.26147 0.26617 0.28147 Eigenvalues --- 0.29365 0.29698 0.30556 0.31704 0.32144 Eigenvalues --- 0.33052 0.34161 0.34431 0.34903 0.35039 Eigenvalues --- 0.35170 0.35314 0.35383 0.35435 0.35474 Eigenvalues --- 0.35492 0.35593 0.35623 0.35842 0.35877 Eigenvalues --- 0.36016 0.36173 0.36805 0.40125 0.42222 Eigenvalues --- 0.42714 0.42874 0.43493 0.46027 0.46256 Eigenvalues --- 0.46833 0.47808 0.48220 0.48635 0.49242 Eigenvalues --- 0.50419 0.51231 0.51863 0.53300 0.53553 Eigenvalues --- 0.54207 0.56024 0.57128 0.59010 0.60770 Eigenvalues --- 0.64861 0.67361 1.28411 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-1.39813322D-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: 0.94803 0.05197 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000589 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.24083 0.00000 -0.00000 -0.00000 -0.00000 3.24083 R3 2.54101 -0.00000 -0.00000 -0.00000 -0.00000 2.54101 R4 2.55794 0.00000 -0.00000 -0.00000 -0.00000 2.55794 R5 1.85483 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60610 0.00000 0.00000 0.00000 0.00000 2.60610 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49689 0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 -0.00000 -0.00000 2.49263 R11 2.53144 -0.00000 -0.00000 -0.00000 -0.00000 2.53144 R12 2.74701 -0.00000 0.00000 0.00000 0.00000 2.74701 R13 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0.00000 -0.00022 D109 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 -0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00005 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 0.000006 0.000004 NO Predicted change in Energy=-3.870429D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733011 5.276208 7.319073 2 9 0 -1.124213 7.878430 3.771823 3 9 0 3.834156 9.718468 3.960913 4 8 0 3.139138 5.677423 4.877605 5 1 0 3.376314 5.429708 3.957934 6 7 0 5.318611 7.406520 0.969539 7 7 0 4.495076 6.001975 2.519031 8 7 0 4.997051 7.113095 3.110121 9 7 0 2.016971 7.547540 8.471805 10 7 0 -0.448157 9.374188 15.437707 11 6 0 4.708243 6.228167 1.237128 12 6 0 5.478262 7.936420 2.169351 13 6 0 4.934063 7.260083 4.554953 14 6 0 3.530431 6.987300 5.059257 15 6 0 2.380818 8.044516 4.920499 16 6 0 1.044594 7.520276 4.566461 17 6 0 0.090863 8.347840 4.105470 18 6 0 0.283473 9.778371 4.193818 19 6 0 1.558944 10.217535 4.182597 20 6 0 2.589606 9.395875 4.384312 21 6 0 3.039595 7.615148 6.291357 22 6 0 2.290494 6.927906 7.363243 23 6 0 1.090022 5.482127 8.895553 24 6 0 1.333206 6.743667 9.357344 25 6 0 0.942605 7.293540 10.668627 26 6 0 0.246658 6.522425 11.606425 27 6 0 -0.113164 7.052114 12.832595 28 6 0 0.221090 8.374179 13.142834 29 6 0 0.916055 9.154780 12.215158 30 6 0 1.270750 8.614334 10.991094 31 6 0 -0.149297 8.927530 14.412504 32 1 0 4.413384 5.519019 0.476970 33 1 0 5.925099 8.892307 2.399083 34 1 0 0.837685 6.466692 4.694725 35 1 0 -0.579321 10.398602 4.430616 36 1 0 3.646653 8.420309 6.691225 37 1 0 0.580441 4.667281 9.387229 38 1 0 -0.020219 5.496170 11.383089 39 1 0 -0.652091 6.446655 13.551913 40 1 0 1.174943 10.179358 12.455885 41 1 0 1.809009 9.212616 10.267092 42 1 0 5.278738 8.256698 4.810831 43 1 0 5.595409 6.522601 5.016209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245786 0.000000 3 F 5.951951 5.292156 0.000000 4 O 2.845862 4.923754 4.201596 0.000000 5 H 3.744498 5.126950 4.313129 0.981535 0.000000 6 N 7.596798 7.041696 4.061653 4.797172 4.075636 7 N 5.585351 6.055327 4.040811 2.739849 1.910382 8 N 5.634127 6.204310 2.977270 2.938876 2.485833 9 N 2.562884 5.662716 5.325715 4.204149 5.167984 10 N 9.352174 11.780797 12.254532 11.749490 12.726771 11 C 6.837272 6.570053 4.512786 4.002310 3.132788 12 C 6.900961 6.794407 3.014709 4.231927 3.728380 13 C 4.671494 6.139899 2.757958 2.414678 2.476547 14 C 3.356386 4.910938 2.959372 1.379089 1.913833 15 C 3.719723 3.692192 2.415598 2.485964 2.958845 16 C 3.617545 2.337402 3.602831 2.807140 3.190250 17 C 4.739074 1.344647 3.988955 4.125446 4.396754 18 C 5.669026 2.401965 3.558818 5.043824 5.341552 19 C 5.855296 3.583222 2.339830 4.857228 5.126070 20 C 5.130130 4.058354 1.353602 3.791069 4.065856 21 C 2.869496 4.873876 3.238248 2.400704 3.214715 22 C 1.743802 5.045990 4.663258 2.909003 3.875530 23 C 1.714972 6.074348 7.058862 4.514524 5.441504 24 C 2.543192 6.206821 6.650237 4.946344 5.920676 25 C 3.989221 7.223554 7.696413 6.400979 7.377684 26 C 4.705708 8.068396 9.029877 7.372753 8.335958 27 C 6.079567 9.154376 10.069634 8.703397 9.673070 28 C 6.767535 9.480056 9.958366 9.170688 10.148288 29 C 6.299396 8.779616 8.773005 8.418657 9.386735 30 C 4.984026 7.641680 7.563968 7.034989 8.002537 31 C 8.197073 10.736627 11.212905 10.596759 11.574227 32 H 7.352397 6.862060 5.487143 4.584145 3.633263 33 H 7.406489 7.252942 2.737498 4.923426 4.573392 34 H 3.017626 2.587237 4.482339 2.439893 2.839513 35 H 6.318939 2.661237 4.490210 6.026298 6.368703 36 H 3.733844 5.619404 3.029022 3.327192 4.060499 37 H 2.444684 6.689552 8.096052 5.282427 6.154304 38 H 4.431526 8.051418 9.368709 7.234342 8.165402 39 H 6.775467 9.895606 11.082349 9.497829 10.454983 40 H 7.123143 9.273258 8.913383 9.030825 9.981001 41 H 4.918526 7.250680 6.642666 6.581292 7.521457 42 H 5.267521 6.497723 2.223949 3.351866 3.512624 43 H 4.666347 6.967072 3.798582 2.601308 2.690492 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197848 6.630633 6.149575 0.000000 10 N 15.698893 14.237260 13.664999 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830980 15.431862 12 C 1.321300 2.197955 1.339581 7.200881 14.602701 13 C 3.608950 2.433212 1.453655 4.892217 12.323639 14 C 4.483205 2.890355 2.442525 3.774906 11.368317 15 C 4.964651 3.795934 3.315070 3.604323 10.971909 16 C 5.587308 4.289876 4.231860 4.024671 11.128760 17 C 6.168427 5.236121 5.156161 4.838931 11.391380 18 C 6.432283 5.899464 5.522310 5.126676 11.274915 19 C 5.688642 5.399932 4.754822 5.073063 11.463734 20 C 4.802673 4.316091 3.553932 4.522373 11.463247 21 C 5.793030 4.353297 3.768813 2.409291 9.945569 22 C 7.090699 5.402214 5.044679 1.299104 8.870258 23 C 9.187272 7.247391 7.169111 2.303199 7.766203 24 C 9.310107 7.570340 7.251760 1.377652 6.860300 25 C 10.641171 8.983547 8.579167 2.458619 5.385856 26 C 11.817346 10.044932 9.752041 3.743088 4.826391 27 C 13.052276 11.344967 10.983830 4.878465 3.505832 28 C 13.232922 11.694422 11.182820 5.072183 2.591207 29 C 12.202576 10.805760 10.184532 4.219944 3.506285 30 C 10.875457 9.433799 8.845834 2.835792 4.827461 31 C 14.591943 13.098999 12.550734 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589242 16.196314 33 H 2.149183 3.226976 2.128954 7.345735 14.520893 34 H 5.902456 4.280902 4.497681 4.101863 11.203508 35 H 7.464396 6.980974 6.605618 5.585741 11.055437 36 H 6.046561 4.896464 4.044340 2.566721 9.704551 37 H 10.040478 8.017352 8.055466 3.346268 7.734421 38 H 11.857258 9.960685 9.809661 4.102906 5.626908 39 H 13.960185 12.182592 11.890667 5.843230 3.488304 40 H 12.521772 11.278957 10.552430 4.848543 3.489128 41 H 10.100683 8.806567 8.111340 2.457393 5.644126 42 H 3.934453 3.309116 2.068717 4.954267 12.123391 43 H 4.151322 2.778072 2.083240 5.079061 12.379978 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070896 3.611984 1.516217 0.000000 15 C 4.720515 4.144232 2.695927 1.567983 0.000000 16 C 5.116281 5.057344 3.898180 2.589653 1.478400 17 C 5.834433 5.739503 4.984159 3.819870 2.449525 18 C 6.397231 5.871719 5.300961 4.368272 2.816589 19 C 5.874431 4.961623 4.502955 3.884548 2.437619 20 C 4.942445 3.921784 3.176036 2.672440 1.468761 21 C 5.500304 4.800130 2.594259 1.467374 1.580379 22 C 6.623023 6.177012 3.871084 2.617121 2.687373 23 C 8.502916 8.397738 6.064535 4.789396 4.902351 24 C 8.808776 8.382803 6.024601 4.833292 4.740811 25 C 10.211182 9.655215 7.301361 6.185117 5.972721 26 C 11.292239 10.882436 8.499362 7.339257 7.181435 27 C 12.584901 12.072731 9.697274 8.585149 8.355003 28 C 12.902937 12.175665 9.859261 8.844173 8.507638 29 C 11.977600 11.100287 8.855112 7.920849 7.522650 30 C 10.613672 9.797238 7.528464 6.552869 6.197505 31 C 14.299399 13.510977 11.215714 10.236607 9.863029 32 H 1.080589 3.137188 4.464567 4.892117 5.500402 33 H 3.150956 1.079889 2.879945 4.054628 4.431503 34 H 5.195488 5.483846 4.174844 2.766731 2.218504 35 H 7.453136 6.918813 6.345326 5.377940 3.813676 36 H 5.973243 4.902681 2.750855 2.174934 2.208852 37 H 9.268186 9.315239 7.001967 5.728550 5.882070 38 H 11.217607 11.003685 8.618569 7.404150 7.350110 39 H 13.432604 13.013967 10.621302 9.482141 9.287249 40 H 12.407927 11.373746 9.223767 8.393311 7.924249 41 H 9.942473 8.981398 6.797564 5.919195 5.502498 42 H 4.148706 2.668296 1.085134 2.174779 2.907747 43 H 3.892970 3.180756 1.092710 2.117057 3.557947 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446141 0.000000 19 C 2.772564 2.378438 1.349006 0.000000 20 C 2.436824 2.723940 2.345388 1.333446 0.000000 21 C 2.638996 3.742989 4.083555 3.662188 2.647698 22 C 3.118519 4.179435 4.711533 4.633933 3.879996 23 C 4.785097 5.670584 6.419856 6.697457 6.157717 24 C 4.861993 5.630183 6.080573 6.236724 5.774409 25 C 6.107229 6.701645 6.966492 7.141303 6.828254 26 C 7.154964 7.721447 8.096252 8.395782 8.118192 27 C 8.359938 8.825149 9.067430 9.361534 9.174513 28 C 8.658031 9.038341 9.058728 9.245197 9.130469 29 C 7.822448 8.191406 8.070374 8.128025 8.011308 30 C 6.521045 6.991064 6.966540 7.000639 6.782313 31 C 10.017500 10.326116 10.263176 10.451469 10.406036 32 H 5.663719 6.312879 7.000943 6.629899 5.798577 33 H 5.513559 6.102993 5.986162 4.899027 3.914106 34 H 1.081342 2.108004 3.394890 3.853740 3.427199 35 H 3.307615 2.181855 1.088657 2.160202 3.324109 36 H 3.477843 4.397161 4.403676 3.725824 2.718626 37 H 5.620928 6.456251 7.292664 7.671439 7.171160 38 H 7.190080 7.817167 8.373476 8.753978 8.426255 39 H 9.207049 9.664459 9.977452 10.338873 10.161270 40 H 8.326508 8.617373 8.319692 8.282283 8.231976 41 H 5.995460 6.454878 6.287448 6.171992 5.937173 42 H 4.304650 5.236400 5.258219 4.251638 2.951453 43 H 4.680550 5.870347 6.284348 5.535386 4.205930 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447338 6.306966 5.211372 4.269111 2.794649 29 C 6.478526 5.512634 4.953627 3.762258 2.420057 30 C 5.120031 4.128586 3.772886 2.484439 1.398628 31 C 8.822947 7.722898 6.621439 5.702782 4.228332 32 H 6.331521 7.342505 9.050892 9.478834 10.911696 33 H 5.010695 6.458491 8.787003 8.609270 9.786045 34 H 2.952388 3.073169 4.322037 4.697049 6.031766 35 H 4.930165 5.374186 6.847926 6.425648 7.132353 36 H 1.084756 2.125568 4.475303 3.907858 4.939759 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228584 6.869501 5.064282 4.650165 3.402000 40 H 6.932063 6.144216 5.894671 4.629253 3.402384 41 H 4.457882 3.726133 4.039134 2.673899 2.143534 42 H 2.759947 4.148505 6.475225 6.207033 7.351429 43 H 3.058079 4.073733 6.035761 6.087749 7.361573 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433682 2.452539 3.717616 32 H 11.926156 13.247698 13.643731 12.776351 11.401927 33 H 11.074122 12.194471 12.175072 11.023373 9.775628 34 H 6.937148 8.214120 8.682698 7.986794 6.666647 35 H 8.197514 9.055912 8.980072 8.023861 7.046010 36 H 6.270656 7.329708 7.304785 6.205599 4.916446 37 H 2.911666 4.247242 5.289120 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403056 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631896 9.740243 9.747609 8.640811 7.374790 43 H 8.487643 9.693507 9.917343 8.980511 7.666634 31 32 33 34 35 31 C 0.000000 32 H 15.054406 0.000000 33 H 13.461865 4.166399 0.000000 34 H 10.072988 5.610095 6.085669 0.000000 35 H 10.098864 8.023014 6.978792 4.187789 0.000000 36 H 8.618855 6.900893 4.882272 3.961431 5.184868 37 H 6.628395 9.737024 9.759631 5.032261 7.665579 38 H 4.579111 11.772884 11.295704 6.812645 8.525451 39 H 2.673605 14.052533 13.176732 8.981626 9.940887 40 H 2.673769 13.255213 11.196417 8.610066 8.217692 41 H 4.593547 10.782946 8.885402 6.287674 6.416786 42 H 11.050145 5.198661 2.576492 4.789630 6.248933 43 H 11.272785 4.796776 3.545920 4.768901 7.313932 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634013 2.243057 0.000000 39 H 8.333280 4.693601 2.450812 0.000000 40 H 6.514209 6.336645 4.950915 4.297953 0.000000 41 H 4.097745 4.789948 4.289929 4.949505 2.475368 42 H 2.495266 7.476719 8.882232 10.717159 8.887329 43 H 3.194467 6.906369 8.551374 10.578056 9.394741 41 42 43 41 H 0.000000 42 H 6.536328 0.000000 43 H 7.010334 1.774698 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): 0.3202121 0.0637648 0.0616383 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 2859.4098752500 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1762. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2068 296. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1762. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2939 854. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 A.U. after 2 cycles NFock= 2 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 -0.000001047 0.000000078 -0.000000572 2 9 0.000000641 0.000001903 -0.000000480 3 9 0.000001382 -0.000000030 0.000000681 4 8 -0.000000420 0.000000151 -0.000000262 5 1 -0.000000366 -0.000000008 -0.000000235 6 7 0.000000794 -0.000000142 0.000000477 7 7 0.000000211 -0.000000123 0.000000109 8 7 0.000000536 -0.000000476 0.000000438 9 7 -0.000000294 -0.000000241 0.000000037 10 7 -0.000000585 -0.000000737 -0.000000313 11 6 0.000000350 0.000000071 0.000000092 12 6 0.000000794 -0.000000390 0.000000619 13 6 0.000000111 -0.000000627 0.000000359 14 6 0.000000169 -0.000000372 0.000000133 15 6 0.000000470 0.000000328 0.000000326 16 6 0.000000269 0.000000866 -0.000000199 17 6 0.000000810 0.000001494 -0.000000191 18 6 0.000001394 0.000001258 0.000000060 19 6 0.000001365 0.000000704 0.000000424 20 6 0.000001060 0.000000332 0.000000416 21 6 0.000000096 -0.000000174 -0.000000069 22 6 -0.000000336 -0.000000242 -0.000000020 23 6 -0.000001122 0.000000100 -0.000000569 24 6 -0.000000719 -0.000000092 -0.000000324 25 6 -0.000000700 -0.000000204 -0.000000260 26 6 -0.000001178 -0.000000082 -0.000000535 27 6 -0.000001129 -0.000000167 -0.000000457 28 6 -0.000000717 -0.000000433 -0.000000090 29 6 -0.000000259 -0.000000536 0.000000144 30 6 -0.000000243 -0.000000490 0.000000019 31 6 -0.000000693 -0.000000306 0.000000084 32 1 0.000000198 0.000000302 -0.000000048 33 1 0.000001245 -0.000000656 0.000000841 34 1 -0.000000113 0.000000938 -0.000000413 35 1 0.000001549 0.000001556 0.000000037 36 1 0.000000343 -0.000000508 0.000000437 37 1 -0.000001561 0.000000166 -0.000000818 38 1 -0.000001555 0.000000017 -0.000000761 39 1 -0.000001515 -0.000000119 -0.000000653 40 1 0.000000143 -0.000000661 0.000000343 41 1 0.000000109 -0.000000501 0.000000222 42 1 0.000000624 -0.000000877 0.000000635 43 1 -0.000000113 -0.000001068 0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001903 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000287 RMS 0.000000052 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 25 26 28 39 98 Trust test= 0.00D+00 RLast= 3.21D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 -1 0 0 -1 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 1 0 1 0 Eigenvalues --- 0.00031 0.00056 0.00285 0.00505 0.00829 Eigenvalues --- 0.01045 0.01314 0.01534 0.01644 0.01831 Eigenvalues --- 0.01876 0.01929 0.01981 0.02015 0.02090 Eigenvalues --- 0.02120 0.02144 0.02171 0.02188 0.02217 Eigenvalues --- 0.02231 0.02236 0.02260 0.02348 0.02395 Eigenvalues --- 0.02482 0.02549 0.02575 0.02656 0.02811 Eigenvalues --- 0.03094 0.03784 0.03932 0.04921 0.05599 Eigenvalues --- 0.05677 0.05875 0.06549 0.06747 0.07286 Eigenvalues --- 0.07520 0.08264 0.09170 0.10121 0.12439 Eigenvalues --- 0.12943 0.13650 0.15596 0.15884 0.15928 Eigenvalues --- 0.15968 0.15991 0.16002 0.16017 0.16046 Eigenvalues --- 0.16485 0.17619 0.19058 0.20253 0.21343 Eigenvalues --- 0.21995 0.22332 0.22784 0.22886 0.23881 Eigenvalues --- 0.24044 0.24236 0.24350 0.24621 0.24982 Eigenvalues --- 0.25162 0.25812 0.26134 0.26512 0.28156 Eigenvalues --- 0.29514 0.29703 0.30461 0.31671 0.31906 Eigenvalues --- 0.33051 0.34112 0.34426 0.34910 0.35037 Eigenvalues --- 0.35183 0.35321 0.35389 0.35433 0.35476 Eigenvalues --- 0.35490 0.35588 0.35627 0.35847 0.35884 Eigenvalues --- 0.36015 0.36149 0.36764 0.40139 0.42245 Eigenvalues --- 0.42440 0.42778 0.43819 0.46020 0.46223 Eigenvalues --- 0.46860 0.47733 0.48244 0.48628 0.49212 Eigenvalues --- 0.50370 0.51172 0.51831 0.53295 0.53498 Eigenvalues --- 0.54064 0.55905 0.57134 0.59042 0.60739 Eigenvalues --- 0.64841 0.67333 1.29975 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-4.98784087D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.11524541D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002798 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.24083 0.00000 0.00000 -0.00000 -0.00000 3.24083 R3 2.54101 -0.00000 0.00000 -0.00000 -0.00000 2.54101 R4 2.55794 0.00000 0.00000 0.00000 0.00000 2.55794 R5 1.85483 0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60610 -0.00000 0.00000 -0.00000 -0.00000 2.60610 R7 2.55824 -0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56053 -0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53144 -0.00000 0.00000 0.00000 0.00000 2.53144 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60338 -0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 -0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96306 0.00000 0.00000 0.00000 0.00000 2.96306 R22 2.77293 -0.00000 0.00000 -0.00000 -0.00000 2.77293 R23 2.79377 0.00000 0.00000 -0.00000 -0.00000 2.79377 R24 2.77556 0.00000 0.00000 -0.00000 -0.00000 2.77556 R25 2.98648 0.00000 0.00000 -0.00000 -0.00000 2.98648 R26 2.54024 0.00000 0.00000 0.00000 0.00000 2.54024 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73281 -0.00000 0.00000 -0.00000 -0.00000 2.73281 R29 2.54925 -0.00000 0.00000 0.00000 0.00000 2.54925 R30 2.05726 -0.00000 0.00000 0.00000 0.00000 2.05726 R31 2.51985 -0.00000 0.00000 0.00000 0.00000 2.51985 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 -0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 -0.00000 0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R41 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R44 2.70927 -0.00000 0.00000 -0.00000 -0.00000 2.70927 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 -0.00000 0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79678 0.00000 0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 0.00000 0.00000 -0.00000 -0.00000 1.79616 A5 1.90786 -0.00000 0.00000 0.00000 0.00000 1.90786 A6 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A9 1.99789 -0.00000 0.00000 0.00000 0.00000 1.99789 A10 2.15941 0.00000 0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21201 -0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93105 -0.00000 0.00000 -0.00000 -0.00000 1.93105 A16 1.88965 0.00000 0.00000 0.00000 0.00000 1.88965 A17 1.90190 -0.00000 0.00000 -0.00000 -0.00000 1.90190 A18 1.96151 -0.00000 0.00000 0.00000 0.00000 1.96151 A19 1.87389 0.00000 0.00000 -0.00000 -0.00000 1.87389 A20 1.90506 -0.00000 0.00000 0.00000 0.00000 1.90506 A21 1.97114 -0.00000 0.00000 -0.00000 -0.00000 1.97114 A22 2.00505 0.00000 0.00000 -0.00000 -0.00000 2.00505 A23 2.00654 0.00000 0.00000 0.00000 0.00000 2.00655 A24 2.12704 -0.00000 0.00000 0.00000 0.00000 2.12704 A25 2.10826 -0.00000 0.00000 0.00000 0.00000 2.10826 A26 2.03172 0.00000 0.00000 -0.00000 -0.00000 2.03171 A27 2.15129 0.00000 0.00000 -0.00000 -0.00000 2.15129 A28 1.94692 -0.00000 0.00000 0.00000 0.00000 1.94692 A29 2.08076 0.00000 0.00000 0.00000 0.00000 2.08076 A30 2.10293 -0.00000 0.00000 -0.00000 -0.00000 2.10293 A31 2.10028 -0.00000 0.00000 0.00000 0.00000 2.10028 A32 2.08293 0.00000 0.00000 0.00000 0.00000 2.08293 A33 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A34 2.10750 -0.00000 0.00000 -0.00000 -0.00000 2.10750 A35 2.07241 -0.00000 0.00000 0.00000 0.00000 2.07241 A36 2.08696 0.00000 0.00000 0.00000 0.00000 2.08696 A37 2.03471 -0.00000 0.00000 0.00000 0.00000 2.03471 A38 2.06157 0.00000 0.00000 -0.00000 -0.00000 2.06156 A39 2.17204 -0.00000 0.00000 -0.00000 -0.00000 2.17204 A40 2.12815 0.00000 0.00000 -0.00000 -0.00000 2.12815 A41 2.05348 0.00000 0.00000 -0.00000 -0.00000 2.05348 A42 2.11354 -0.00000 0.00000 -0.00000 -0.00000 2.11354 A43 2.10864 0.00000 0.00000 0.00000 0.00000 2.10865 A44 2.18929 -0.00000 0.00000 0.00000 0.00000 2.18929 A45 2.02630 0.00000 0.00000 -0.00000 -0.00000 2.02630 A46 2.14647 0.00000 0.00000 0.00000 0.00000 2.14647 A47 1.92983 -0.00000 0.00000 -0.00000 -0.00000 1.92983 A48 1.94079 -0.00000 0.00000 -0.00000 -0.00000 1.94079 A49 1.98896 0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19489 0.00000 0.00000 0.00000 0.00000 2.19489 A51 2.09905 -0.00000 0.00000 -0.00000 -0.00000 2.09905 A52 1.93382 0.00000 0.00000 0.00000 0.00000 1.93382 A53 2.10020 -0.00000 0.00000 -0.00000 -0.00000 2.10020 A54 2.24914 -0.00000 0.00000 -0.00000 -0.00000 2.24914 A55 1.99344 -0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 -0.00000 0.00000 -0.00000 -0.00000 2.07771 A57 2.21203 0.00000 0.00000 0.00000 0.00000 2.21203 A58 2.12019 0.00000 0.00000 0.00000 0.00000 2.12019 A59 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 -0.00000 0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 0.00000 0.00000 0.00000 0.00000 2.10874 A62 2.10157 -0.00000 0.00000 -0.00000 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-2.56369 D41 2.45035 -0.00000 0.00000 -0.00001 -0.00001 2.45034 D42 -0.07518 -0.00000 0.00000 -0.00000 -0.00000 -0.07518 D43 0.10050 0.00000 0.00000 0.00000 0.00000 0.10051 D44 2.67379 -0.00000 0.00000 0.00000 0.00000 2.67380 D45 -2.36171 0.00000 0.00000 0.00000 0.00000 -2.36171 D46 0.21158 -0.00000 0.00000 0.00000 0.00000 0.21158 D47 -2.85276 0.00000 0.00000 0.00002 0.00002 -2.85274 D48 0.30327 0.00000 0.00000 0.00001 0.00001 0.30329 D49 -0.25742 0.00000 0.00000 0.00001 0.00001 -0.25741 D50 2.89862 0.00000 0.00000 0.00001 0.00001 2.89863 D51 2.32167 0.00000 0.00000 0.00002 0.00002 2.32169 D52 -0.80548 0.00000 0.00000 0.00001 0.00001 -0.80546 D53 0.03071 -0.00000 0.00000 -0.00002 -0.00002 0.03069 D54 3.04231 -0.00000 0.00000 -0.00002 -0.00002 3.04229 D55 -2.52081 -0.00000 0.00000 -0.00002 -0.00002 -2.52082 D56 0.49078 -0.00000 0.00000 -0.00001 -0.00001 0.49077 D57 1.19139 -0.00000 0.00000 -0.00002 -0.00002 1.19136 D58 -2.08021 -0.00000 0.00000 -0.00002 -0.00002 -2.08023 D59 -0.21487 -0.00000 0.00000 -0.00001 -0.00001 -0.21488 D60 -2.56671 0.00000 0.00000 -0.00001 -0.00001 -2.56671 D61 2.31336 -0.00000 0.00000 0.00000 0.00000 2.31336 D62 -0.03848 0.00000 0.00000 0.00000 0.00000 -0.03848 D63 3.13313 -0.00000 0.00000 -0.00000 -0.00000 3.13313 D64 -0.20400 -0.00000 0.00000 -0.00000 -0.00000 -0.20401 D65 -0.02304 0.00000 0.00000 0.00000 0.00000 -0.02304 D66 2.92301 0.00000 0.00000 -0.00000 -0.00000 2.92300 D67 -2.84901 0.00000 0.00000 -0.00000 -0.00000 -2.84901 D68 0.46869 -0.00000 0.00000 -0.00000 -0.00000 0.46868 D69 0.48420 -0.00000 0.00000 -0.00000 -0.00000 0.48420 D70 -2.48129 -0.00000 0.00000 -0.00000 -0.00000 -2.48129 D71 -0.25702 0.00000 0.00000 0.00000 0.00000 -0.25702 D72 2.69608 0.00000 0.00000 0.00000 0.00000 2.69608 D73 2.76701 -0.00000 0.00000 0.00001 0.00001 2.76702 D74 -0.24008 -0.00000 0.00000 0.00001 0.00001 -0.24008 D75 -0.09112 -0.00000 0.00000 -0.00001 -0.00001 -0.09113 D76 3.02337 -0.00000 0.00000 -0.00001 -0.00001 3.02336 D77 1.24786 -0.00000 0.00000 -0.00000 -0.00000 1.24786 D78 -1.92084 -0.00000 0.00000 -0.00000 -0.00000 -1.92084 D79 -2.68773 -0.00000 0.00000 -0.00000 -0.00000 -2.68773 D80 0.42676 -0.00000 0.00000 -0.00000 -0.00000 0.42676 D81 0.00534 0.00000 0.00000 0.00000 0.00000 0.00534 D82 -3.13558 0.00000 0.00000 -0.00000 -0.00000 -3.13558 D83 3.13998 -0.00000 0.00000 0.00000 0.00000 3.13998 D84 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D85 3.14124 0.00000 0.00000 0.00004 0.00004 3.14128 D86 -0.00037 0.00000 0.00000 0.00004 0.00004 -0.00032 D87 -0.00106 0.00000 0.00000 0.00005 0.00005 -0.00102 D88 3.14052 -0.00000 0.00000 0.00004 0.00004 3.14056 D89 -3.14150 -0.00000 0.00000 0.00000 0.00000 -3.14150 D90 0.00025 -0.00000 0.00000 0.00000 0.00000 0.00026 D91 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D92 -3.14133 0.00000 0.00000 0.00001 0.00001 -3.14133 D93 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D95 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00023 0.00000 0.00000 -0.00000 -0.00000 -0.00023 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D100 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D101 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D104 0.00019 0.00000 0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 0.00000 0.00000 0.00000 3.14148 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.653707D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732987 5.276212 7.319067 2 9 0 -1.124196 7.878447 3.771782 3 9 0 3.834181 9.718472 3.960951 4 8 0 3.139127 5.677424 4.877604 5 1 0 3.376310 5.429706 3.957935 6 7 0 5.318589 7.406525 0.969544 7 7 0 4.495086 6.001963 2.519037 8 7 0 4.997050 7.113088 3.110128 9 7 0 2.016968 7.547537 8.471808 10 7 0 -0.448144 9.374182 15.437717 11 6 0 4.708241 6.228162 1.237133 12 6 0 5.478242 7.936423 2.169357 13 6 0 4.934063 7.260071 4.554960 14 6 0 3.530428 6.987297 5.059261 15 6 0 2.380820 8.044522 4.920503 16 6 0 1.044598 7.520288 4.566452 17 6 0 0.090877 8.347854 4.105442 18 6 0 0.283492 9.778384 4.193784 19 6 0 1.558965 10.217545 4.182583 20 6 0 2.589620 9.395880 4.384320 21 6 0 3.039591 7.615145 6.291360 22 6 0 2.290485 6.927905 7.363244 23 6 0 1.090002 5.482131 8.895549 24 6 0 1.333198 6.743666 9.357345 25 6 0 0.942603 7.293537 10.668631 26 6 0 0.246697 6.522408 11.606447 27 6 0 -0.113122 7.052097 12.832619 28 6 0 0.221096 8.374175 13.142841 29 6 0 0.916022 9.154790 12.215147 30 6 0 1.270713 8.614344 10.991082 31 6 0 -0.149287 8.927526 14.412512 32 1 0 4.413386 5.519012 0.476975 33 1 0 5.925067 8.892316 2.399089 34 1 0 0.837681 6.466706 4.694719 35 1 0 -0.579303 10.398620 4.430563 36 1 0 3.646652 8.420302 6.691231 37 1 0 0.580411 4.667288 9.387221 38 1 0 -0.020149 5.496142 11.383126 39 1 0 -0.652017 6.446627 13.551951 40 1 0 1.174883 10.179377 12.455861 41 1 0 1.808942 9.212636 10.267066 42 1 0 5.278746 8.256682 4.810842 43 1 0 5.595403 6.522582 5.016213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245795 0.000000 3 F 5.951944 5.292162 0.000000 4 O 2.845864 4.923745 4.201598 0.000000 5 H 3.744500 5.126943 4.313139 0.981535 0.000000 6 N 7.596791 7.041643 4.061661 4.797164 4.075628 7 N 5.585355 6.055319 4.040835 2.739851 1.910383 8 N 5.634127 6.204290 2.977279 2.938874 2.485830 9 N 2.562884 5.662743 5.325697 4.204149 5.167985 10 N 9.352174 11.780845 12.254509 11.749490 12.726772 11 C 6.837270 6.570023 4.512808 4.002306 3.132784 12 C 6.900955 6.794359 3.014705 4.231919 3.728372 13 C 4.671496 6.139891 2.757956 2.414677 2.476544 14 C 3.356387 4.910935 2.959369 1.379088 1.913834 15 C 3.719723 3.692191 2.415597 2.485965 2.958851 16 C 3.617548 2.337401 3.602835 2.807137 3.190252 17 C 4.739082 1.344647 3.988959 4.125440 4.396751 18 C 5.669037 2.401964 3.558819 5.043821 5.341549 19 C 5.855305 3.583224 2.339830 4.857228 5.126072 20 C 5.130130 4.058354 1.353602 3.791069 4.065861 21 C 2.869496 4.873882 3.238235 2.400704 3.214716 22 C 1.743803 5.046006 4.663245 2.909004 3.875531 23 C 1.714972 6.074372 7.058850 4.514525 5.441506 24 C 2.543193 6.206853 6.650222 4.946345 5.920678 25 C 3.989221 7.223594 7.696395 6.400979 7.377685 26 C 4.705709 8.068468 9.029866 7.372753 8.335959 27 C 6.079568 9.154447 10.069620 8.703397 9.673071 28 C 6.767535 9.480101 9.958344 9.170688 10.148289 29 C 6.299396 8.779633 8.772977 8.418658 9.386736 30 C 4.984026 7.641690 7.563941 7.034990 8.002538 31 C 8.197074 10.736674 11.212882 10.596759 11.574228 32 H 7.352395 6.862033 5.487170 4.584143 3.633261 33 H 7.406479 7.252884 2.737472 4.923416 4.573383 34 H 3.017624 2.587235 4.482345 2.439891 2.839517 35 H 6.318956 2.661235 4.490209 6.026297 6.368702 36 H 3.733845 5.619411 3.029000 3.327192 4.060499 37 H 2.444684 6.689573 8.096041 5.282428 6.154306 38 H 4.431527 8.051513 9.368704 7.234342 8.165403 39 H 6.775467 9.895695 11.082338 9.497829 10.454984 40 H 7.123143 9.273256 8.913349 9.030826 9.981002 41 H 4.918526 7.250660 6.642631 6.581293 7.521458 42 H 5.267523 6.497720 2.223940 3.351865 3.512621 43 H 4.666351 6.967064 3.798578 2.601306 2.690483 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197839 6.630637 6.149573 0.000000 10 N 15.698883 14.237263 13.664997 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830978 15.431861 12 C 1.321300 2.197955 1.339581 7.200871 14.602691 13 C 3.608950 2.433211 1.453655 4.892216 12.323636 14 C 4.483197 2.890360 2.442523 3.774905 11.368316 15 C 4.964636 3.795946 3.315070 3.604324 10.971911 16 C 5.587280 4.289882 4.231852 4.024680 11.128774 17 C 6.168382 5.236119 5.156144 4.838954 11.391415 18 C 6.432235 5.899462 5.522294 5.126705 11.274958 19 C 5.688606 5.399937 4.754813 5.073082 11.463759 20 C 4.802656 4.316104 3.553931 4.522374 11.463249 21 C 5.793021 4.353302 3.768812 2.409291 9.945569 22 C 7.090691 5.402219 5.044678 1.299104 8.870258 23 C 9.187263 7.247394 7.169110 2.303199 7.766203 24 C 9.310098 7.570344 7.251759 1.377652 6.860300 25 C 10.641162 8.983550 8.579165 2.458619 5.385856 26 C 11.817338 10.044934 9.752036 3.743088 4.826390 27 C 13.052267 11.344969 10.983825 4.878465 3.505831 28 C 13.232912 11.694425 11.182818 5.072183 2.591206 29 C 12.202566 10.805765 10.184533 4.219944 3.506286 30 C 10.875447 9.433803 8.845835 2.835791 4.827462 31 C 14.591933 13.099002 12.550731 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589243 16.196315 33 H 2.149183 3.226976 2.128954 7.345719 14.520876 34 H 5.902435 4.280910 4.497676 4.101867 11.203516 35 H 7.464344 6.980970 6.605602 5.585781 11.055501 36 H 6.046554 4.896468 4.044339 2.566719 9.704549 37 H 10.040470 8.017355 8.055466 3.346268 7.734422 38 H 11.857251 9.960686 9.809653 4.102906 5.626907 39 H 13.960176 12.182593 11.890660 5.843230 3.488303 40 H 12.521761 11.278963 10.552432 4.848543 3.489129 41 H 10.100672 8.806573 8.111344 2.457393 5.644127 42 H 3.934454 3.309116 2.068717 4.954266 12.123388 43 H 4.151327 2.778061 2.083239 5.079062 12.379977 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481926 2.538638 0.000000 14 C 4.070895 3.611975 1.516217 0.000000 15 C 4.720515 4.144214 2.695930 1.567986 0.000000 16 C 5.116271 5.057315 3.898177 2.589652 1.478399 17 C 5.834410 5.739460 4.984153 3.819869 2.449524 18 C 6.397207 5.871674 5.300958 4.368273 2.816590 19 C 5.874419 4.961586 4.502955 3.884551 2.437622 20 C 4.942447 3.921761 3.176037 2.672441 1.468761 21 C 5.500302 4.800120 2.594260 1.467373 1.580378 22 C 6.623021 6.177003 3.871085 2.617121 2.687374 23 C 8.502914 8.397730 6.064536 4.789396 4.902352 24 C 8.808774 8.382794 6.024600 4.833291 4.740813 25 C 10.211180 9.655205 7.301359 6.185116 5.972723 26 C 11.292238 10.882425 8.499354 7.339255 7.181446 27 C 12.584900 12.072719 9.697266 8.585148 8.355013 28 C 12.902935 12.175655 9.859259 8.844172 8.507639 29 C 11.977598 11.100277 8.855116 7.920849 7.522643 30 C 10.613669 9.797229 7.528469 6.552869 6.197497 31 C 14.299397 13.510966 11.215712 10.236606 9.863031 32 H 1.080589 3.137188 4.464566 4.892118 5.500406 33 H 3.150956 1.079889 2.879946 4.054615 4.431475 34 H 5.195482 5.483824 4.174842 2.766730 2.218504 35 H 7.453109 6.918766 6.345326 5.377943 3.813678 36 H 5.973243 4.902673 2.750857 2.174934 2.208851 37 H 9.268184 9.315232 7.001968 5.728550 5.882070 38 H 11.217606 11.003673 8.618557 7.404149 7.350129 39 H 13.432603 13.013955 10.621291 9.482139 9.287264 40 H 12.407924 11.373738 9.223775 8.393311 7.924236 41 H 9.942470 8.981390 6.797576 5.919196 5.502479 42 H 4.148707 2.668297 1.085134 2.174779 2.907751 43 H 3.892966 3.180764 1.092710 2.117057 3.557950 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446140 0.000000 19 C 2.772567 2.378440 1.349007 0.000000 20 C 2.436825 2.723940 2.345386 1.333447 0.000000 21 C 2.638998 3.742995 4.083566 3.662196 2.647697 22 C 3.118525 4.179449 4.711551 4.633946 3.879996 23 C 4.785105 5.670603 6.419878 6.697471 6.157717 24 C 4.862004 5.630209 6.080604 6.236743 5.774410 25 C 6.107242 6.701676 6.966529 7.141326 6.828256 26 C 7.154994 7.721503 8.096314 8.395823 8.118205 27 C 8.359966 8.825203 9.067492 9.361574 9.174524 28 C 8.658044 9.038375 9.058770 9.245222 9.130470 29 C 7.822446 8.191417 8.070391 8.128032 8.011299 30 C 6.521040 6.991070 6.966552 7.000643 6.782302 31 C 10.017514 10.326151 10.263218 10.451494 10.406037 32 H 5.663714 6.312860 7.000924 6.629892 5.798584 33 H 5.513520 6.102938 5.986102 4.898972 3.914068 34 H 1.081342 2.108004 3.394889 3.853742 3.427200 35 H 3.307615 2.181854 1.088657 2.160202 3.324109 36 H 3.477844 4.397168 4.403688 3.725834 2.718623 37 H 5.620933 6.456268 7.292684 7.671452 7.171159 38 H 7.190125 7.817242 8.373555 8.754032 8.426277 39 H 9.207087 9.664527 9.977528 10.338923 10.161288 40 H 8.326494 8.617368 8.319692 8.282276 8.231958 41 H 5.995437 6.454858 6.287433 6.171974 5.937149 42 H 4.304650 5.236399 5.258221 4.251642 2.951456 43 H 4.680548 5.870342 6.284348 5.535388 4.205932 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365237 0.000000 25 C 4.864287 3.588322 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447337 6.306966 5.211373 4.269112 2.794650 29 C 6.478526 5.512633 4.953627 3.762258 2.420058 30 C 5.120030 4.128586 3.772886 2.484439 1.398628 31 C 8.822947 7.722898 6.621440 5.702782 4.228332 32 H 6.331521 7.342505 9.050891 9.478834 10.911697 33 H 5.010680 6.458477 8.786991 8.609256 9.786029 34 H 2.952387 3.073169 4.322040 4.697055 6.031773 35 H 4.930182 5.374212 6.847959 6.425692 7.132406 36 H 1.084757 2.125568 4.475302 3.907857 4.939757 37 H 4.931712 3.482991 1.079533 2.208829 2.944551 38 H 6.307001 4.852673 2.724091 2.737089 2.160561 39 H 8.228583 6.869501 5.064283 4.650165 3.402000 40 H 6.932062 6.144216 5.894671 4.629252 3.402384 41 H 4.457881 3.726132 4.039134 2.673899 2.143534 42 H 2.759949 4.148506 6.475225 6.207032 7.351426 43 H 3.058082 4.073735 6.035762 6.087749 7.361572 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433682 2.452539 3.717616 32 H 11.926159 13.247701 13.643732 12.776350 11.401926 33 H 11.074105 12.194453 12.175055 11.023358 9.775613 34 H 6.937172 8.214142 8.682706 7.986787 6.666637 35 H 8.197597 9.055997 8.980134 8.023892 7.046034 36 H 6.270650 7.329703 7.304782 6.205599 4.916448 37 H 2.911667 4.247243 5.289121 5.314835 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867357 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631887 9.740235 9.747606 8.640815 7.374795 43 H 8.487629 9.693495 9.917341 8.980522 7.666646 31 32 33 34 35 31 C 0.000000 32 H 15.054406 0.000000 33 H 13.461848 4.166399 0.000000 34 H 10.072996 5.610094 6.085639 0.000000 35 H 10.098927 8.022991 6.978730 4.187788 0.000000 36 H 8.618852 6.900894 4.882259 3.961429 5.184888 37 H 6.628397 9.737023 9.759621 5.032263 7.665609 38 H 4.579111 11.772888 11.295686 6.812683 8.525554 39 H 2.673605 14.052536 13.176713 8.981657 9.940988 40 H 2.673769 13.255211 11.196403 8.610050 8.217702 41 H 4.593547 10.782943 8.885390 6.287649 6.416777 42 H 11.050142 5.198662 2.576493 4.789630 6.248939 43 H 11.272784 4.796769 3.545935 4.768899 7.313935 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634005 2.243058 0.000000 39 H 8.333273 4.693602 2.450812 0.000000 40 H 6.514212 6.336645 4.950915 4.297953 0.000000 41 H 4.097752 4.789948 4.289929 4.949505 2.475368 42 H 2.495268 7.476720 8.882217 10.717147 8.887337 43 H 3.194472 6.906371 8.551350 10.578036 9.394760 41 42 43 41 H 0.000000 42 H 6.536341 0.000000 43 H 7.010359 1.774698 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): 0.3202118 0.0637647 0.0616382 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 2859.4097004871 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000040 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2670. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 2328 1822. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2670. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3308 1211. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 A.U. after 4 cycles NFock= 4 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 -0.000000961 0.000000227 -0.000000517 2 9 0.000000561 0.000001942 -0.000000476 3 9 0.000001138 -0.000000126 0.000000664 4 8 -0.000000482 0.000000080 -0.000000119 5 1 -0.000000372 0.000000037 -0.000000263 6 7 0.000000869 -0.000000310 0.000000633 7 7 -0.000000016 -0.000000117 0.000000042 8 7 0.000000495 -0.000000468 0.000000477 9 7 -0.000000236 -0.000000225 -0.000000080 10 7 -0.000000651 -0.000000581 -0.000000097 11 6 0.000000391 0.000000164 -0.000000071 12 6 0.000000901 -0.000000300 0.000000511 13 6 0.000000275 -0.000000580 0.000000480 14 6 0.000000037 -0.000000358 0.000000096 15 6 0.000000502 0.000000472 0.000000138 16 6 0.000000336 0.000000812 -0.000000256 17 6 0.000000832 0.000001252 -0.000000119 18 6 0.000001267 0.000001361 0.000000058 19 6 0.000001596 0.000000730 0.000000526 20 6 0.000001295 0.000000247 0.000000319 21 6 0.000000058 -0.000000135 0.000000134 22 6 -0.000000284 -0.000000199 -0.000000145 23 6 -0.000001190 -0.000000022 -0.000000491 24 6 -0.000000760 -0.000000150 -0.000000318 25 6 -0.000000729 -0.000000254 -0.000000246 26 6 -0.000001218 -0.000000136 -0.000000438 27 6 -0.000001156 -0.000000279 -0.000000551 28 6 -0.000000673 -0.000000372 -0.000000172 29 6 -0.000000209 -0.000000558 0.000000053 30 6 -0.000000213 -0.000000315 0.000000090 31 6 -0.000000667 -0.000000467 -0.000000071 32 1 0.000000186 0.000000305 -0.000000020 33 1 0.000001283 -0.000000681 0.000000842 34 1 -0.000000090 0.000000976 -0.000000436 35 1 0.000001466 0.000001592 0.000000110 36 1 0.000000348 -0.000000579 0.000000408 37 1 -0.000001574 0.000000161 -0.000000793 38 1 -0.000001572 0.000000029 -0.000000767 39 1 -0.000001542 -0.000000133 -0.000000665 40 1 0.000000164 -0.000000643 0.000000338 41 1 0.000000119 -0.000000507 0.000000263 42 1 0.000000624 -0.000000884 0.000000613 43 1 -0.000000149 -0.000001007 0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001942 RMS 0.000000656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000044 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 25 26 28 39 99 DE= -5.00D-12 DEPred=-1.65D-11 R= 3.02D-01 Trust test= 3.02D-01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 -1 0 0 -1 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 1 0 1 0 Eigenvalues --- 0.00052 0.00194 0.00218 0.00265 0.00536 Eigenvalues --- 0.01076 0.01351 0.01526 0.01640 0.01832 Eigenvalues --- 0.01882 0.01924 0.01987 0.02013 0.02096 Eigenvalues --- 0.02121 0.02168 0.02170 0.02191 0.02218 Eigenvalues --- 0.02231 0.02236 0.02251 0.02347 0.02394 Eigenvalues --- 0.02492 0.02556 0.02579 0.02659 0.02803 Eigenvalues --- 0.03000 0.03814 0.03924 0.04735 0.05601 Eigenvalues --- 0.05698 0.05850 0.06497 0.06743 0.07193 Eigenvalues --- 0.07536 0.07716 0.09100 0.09895 0.12397 Eigenvalues --- 0.12979 0.13426 0.15617 0.15871 0.15946 Eigenvalues --- 0.15973 0.15993 0.16002 0.16015 0.16100 Eigenvalues --- 0.16472 0.17687 0.19557 0.20283 0.21443 Eigenvalues --- 0.22006 0.22407 0.22880 0.22900 0.23925 Eigenvalues --- 0.24029 0.24247 0.24401 0.24739 0.24984 Eigenvalues --- 0.25168 0.25749 0.26107 0.26720 0.28296 Eigenvalues --- 0.29339 0.29662 0.30455 0.31795 0.31993 Eigenvalues --- 0.33081 0.33673 0.34397 0.34910 0.35058 Eigenvalues --- 0.35167 0.35325 0.35384 0.35412 0.35476 Eigenvalues --- 0.35492 0.35582 0.35654 0.35854 0.35888 Eigenvalues --- 0.36008 0.36123 0.36539 0.40145 0.42245 Eigenvalues --- 0.42749 0.42921 0.43611 0.46024 0.46310 Eigenvalues --- 0.46799 0.47444 0.48097 0.48731 0.49406 Eigenvalues --- 0.50865 0.51193 0.51847 0.53346 0.53528 Eigenvalues --- 0.54212 0.55959 0.57136 0.58963 0.60745 Eigenvalues --- 0.64872 0.66976 1.32878 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-2.28928835D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47772 0.52228 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003154 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 -0.00000 -0.00000 -0.00000 3.29531 R2 3.24083 0.00000 0.00000 0.00000 0.00000 3.24083 R3 2.54101 0.00000 0.00000 0.00000 0.00000 2.54101 R4 2.55794 -0.00000 -0.00000 0.00000 -0.00000 2.55794 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60610 -0.00000 0.00000 -0.00000 -0.00000 2.60610 R7 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R8 2.49689 -0.00000 -0.00000 -0.00000 -0.00000 2.49689 R9 2.56053 0.00000 -0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53144 0.00000 -0.00000 0.00000 0.00000 2.53144 R12 2.74701 0.00000 0.00000 -0.00000 0.00000 2.74701 R13 2.45495 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-0.00000 -0.00000 0.00000 -0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-7.000430D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732985 5.276217 7.319067 2 9 0 -1.124201 7.878414 3.771766 3 9 0 3.834160 9.718477 3.960939 4 8 0 3.139136 5.677427 4.877610 5 1 0 3.376324 5.429707 3.957943 6 7 0 5.318599 7.406527 0.969549 7 7 0 4.495099 6.001967 2.519046 8 7 0 4.997055 7.113097 3.110134 9 7 0 2.016962 7.547543 8.471807 10 7 0 -0.448119 9.374174 15.437731 11 6 0 4.708256 6.228162 1.237141 12 6 0 5.478245 7.936431 2.169361 13 6 0 4.934061 7.260087 4.554965 14 6 0 3.530427 6.987304 5.059262 15 6 0 2.380810 8.044520 4.920496 16 6 0 1.044593 7.520274 4.566442 17 6 0 0.090868 8.347831 4.105428 18 6 0 0.283471 9.778363 4.193767 19 6 0 1.558941 10.217534 4.182568 20 6 0 2.589602 9.395878 4.384308 21 6 0 3.039581 7.615154 6.291357 22 6 0 2.290479 6.927912 7.363242 23 6 0 1.090002 5.482135 8.895550 24 6 0 1.333195 6.743671 9.357344 25 6 0 0.942603 7.293540 10.668632 26 6 0 0.246652 6.522427 11.606428 27 6 0 -0.113161 7.052113 12.832603 28 6 0 0.221109 8.374173 13.142849 29 6 0 0.916078 9.154772 12.215174 30 6 0 1.270763 8.614329 10.991106 31 6 0 -0.149267 8.927521 14.412523 32 1 0 4.413407 5.519007 0.476985 33 1 0 5.925064 8.892327 2.399090 34 1 0 0.837684 6.466691 4.694712 35 1 0 -0.579330 10.398593 4.430541 36 1 0 3.646635 8.420317 6.691227 37 1 0 0.580418 4.667289 9.387224 38 1 0 -0.020238 5.496177 11.383087 39 1 0 -0.652091 6.446656 13.551919 40 1 0 1.174978 10.179346 12.455906 41 1 0 1.809025 9.212609 10.267105 42 1 0 5.278735 8.256702 4.810844 43 1 0 5.595405 6.522605 5.016224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245788 0.000000 3 F 5.951943 5.292161 0.000000 4 O 2.845864 4.923746 4.201598 0.000000 5 H 3.744500 5.126944 4.313140 0.981535 0.000000 6 N 7.596790 7.041645 4.061660 4.797164 4.075628 7 N 5.585354 6.055319 4.040834 2.739851 1.910383 8 N 5.634128 6.204292 2.977280 2.938874 2.485830 9 N 2.562884 5.662753 5.325701 4.204148 5.167985 10 N 9.352174 11.780879 12.254517 11.749489 12.726771 11 C 6.837269 6.570023 4.512806 4.002306 3.132783 12 C 6.900955 6.794362 3.014706 4.231919 3.728373 13 C 4.671497 6.139892 2.757958 2.414677 2.476544 14 C 3.356387 4.910935 2.959370 1.379088 1.913834 15 C 3.719720 3.692191 2.415597 2.485965 2.958852 16 C 3.617543 2.337401 3.602834 2.807137 3.190252 17 C 4.739075 1.344647 3.988958 4.125441 4.396752 18 C 5.669031 2.401964 3.558818 5.043822 5.341550 19 C 5.855299 3.583223 2.339830 4.857229 5.126073 20 C 5.130127 4.058354 1.353602 3.791069 4.065862 21 C 2.869496 4.873882 3.238236 2.400704 3.214716 22 C 1.743802 5.046008 4.663247 2.909003 3.875531 23 C 1.714972 6.074373 7.058851 4.514525 5.441505 24 C 2.543193 6.206861 6.650225 4.946344 5.920677 25 C 3.989221 7.223609 7.696400 6.400978 7.377684 26 C 4.705709 8.068449 9.029864 7.372753 8.335959 27 C 6.079568 9.154439 10.069620 8.703397 9.673071 28 C 6.767535 9.480128 9.958351 9.170687 10.148288 29 C 6.299396 8.779691 8.772990 8.418656 9.386735 30 C 4.984026 7.641747 7.563953 7.034987 8.002537 31 C 8.197073 10.736705 11.212890 10.596758 11.574228 32 H 7.352393 6.862032 5.487168 4.584142 3.633260 33 H 7.406480 7.252889 2.737476 4.923417 4.573383 34 H 3.017620 2.587235 4.482344 2.439891 2.839517 35 H 6.318949 2.661235 4.490209 6.026298 6.368703 36 H 3.733846 5.619411 3.029002 3.327192 4.060500 37 H 2.444684 6.689576 8.096043 5.282428 6.154305 38 H 4.431527 8.051459 9.368697 7.234344 8.165403 39 H 6.775468 9.895667 11.082335 9.497829 10.454984 40 H 7.123143 9.273338 8.913367 9.030823 9.981001 41 H 4.918526 7.250746 6.642650 6.581289 7.521456 42 H 5.267525 6.497721 2.223943 3.351865 3.512621 43 H 4.666353 6.967065 3.798580 2.601306 2.690484 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197839 6.630636 6.149572 0.000000 10 N 15.698883 14.237260 13.664993 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830978 15.431860 12 C 1.321300 2.197955 1.339581 7.200871 14.602689 13 C 3.608950 2.433211 1.453655 4.892213 12.323628 14 C 4.483197 2.890359 2.442524 3.774905 11.368315 15 C 4.964636 3.795945 3.315071 3.604328 10.971921 16 C 5.587280 4.289881 4.231853 4.024688 11.128793 17 C 6.168384 5.236119 5.156147 4.838963 11.391442 18 C 6.432238 5.899463 5.522298 5.126712 11.274986 19 C 5.688610 5.399939 4.754816 5.073086 11.463779 20 C 4.802657 4.316104 3.553933 4.522378 11.463261 21 C 5.793021 4.353302 3.768813 2.409291 9.945569 22 C 7.090690 5.402218 5.044678 1.299104 8.870258 23 C 9.187263 7.247393 7.169110 2.303199 7.766203 24 C 9.310098 7.570342 7.251758 1.377652 6.860300 25 C 10.641161 8.983548 8.579163 2.458619 5.385856 26 C 11.817338 10.044934 9.752038 3.743088 4.826390 27 C 13.052267 11.344969 10.983826 4.878465 3.505831 28 C 13.232912 11.694423 11.182815 5.072183 2.591206 29 C 12.202566 10.805761 10.184526 4.219944 3.506286 30 C 10.875447 9.433800 8.845828 2.835791 4.827462 31 C 14.591933 13.099000 12.550728 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589242 16.196316 33 H 2.149183 3.226976 2.128954 7.345719 14.520874 34 H 5.902433 4.280908 4.497676 4.101876 11.203535 35 H 7.464347 6.980971 6.605606 5.585790 11.055536 36 H 6.046555 4.896468 4.044340 2.566717 9.704544 37 H 10.040470 8.017354 8.055466 3.346268 7.734421 38 H 11.857250 9.960688 9.809659 4.102906 5.626907 39 H 13.960176 12.182594 11.890663 5.843230 3.488302 40 H 12.521761 11.278957 10.552422 4.848543 3.489129 41 H 10.100672 8.806567 8.111333 2.457393 5.644127 42 H 3.934454 3.309116 2.068717 4.954263 12.123379 43 H 4.151327 2.778063 2.083239 5.079055 12.379960 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481926 2.538638 0.000000 14 C 4.070895 3.611975 1.516217 0.000000 15 C 4.720515 4.144216 2.695930 1.567986 0.000000 16 C 5.116270 5.057317 3.898178 2.589652 1.478399 17 C 5.834410 5.739463 4.984154 3.819869 2.449524 18 C 6.397209 5.871678 5.300959 4.368273 2.816590 19 C 5.874421 4.961590 4.502956 3.884551 2.437622 20 C 4.942447 3.921764 3.176038 2.672441 1.468761 21 C 5.500302 4.800120 2.594260 1.467373 1.580378 22 C 6.623021 6.177003 3.871084 2.617121 2.687374 23 C 8.502913 8.397730 6.064535 4.789396 4.902352 24 C 8.808773 8.382793 6.024597 4.833291 4.740816 25 C 10.211180 9.655204 7.301355 6.185115 5.972728 26 C 11.292237 10.882427 8.499358 7.339256 7.181440 27 C 12.584899 12.072720 9.697267 8.585148 8.355011 28 C 12.902934 12.175653 9.859252 8.844171 8.507648 29 C 11.977598 11.100274 8.855101 7.920847 7.522661 30 C 10.613669 9.797226 7.528455 6.552867 6.197515 31 C 14.299397 13.510965 11.215704 10.236605 9.863040 32 H 1.080589 3.137188 4.464566 4.892117 5.500404 33 H 3.150956 1.079889 2.879946 4.054616 4.431478 34 H 5.195480 5.483825 4.174842 2.766731 2.218504 35 H 7.453111 6.918770 6.345328 5.377944 3.813679 36 H 5.973243 4.902674 2.750857 2.174934 2.208851 37 H 9.268183 9.315232 7.001967 5.728550 5.882071 38 H 11.217605 11.003676 8.618568 7.404150 7.350113 39 H 13.432602 13.013957 10.621297 9.482140 9.287256 40 H 12.407924 11.373732 9.223755 8.393308 7.924262 41 H 9.942470 8.981384 6.797554 5.919192 5.502508 42 H 4.148707 2.668297 1.085134 2.174779 2.907751 43 H 3.892967 3.180764 1.092710 2.117057 3.557950 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446140 0.000000 19 C 2.772567 2.378440 1.349006 0.000000 20 C 2.436825 2.723939 2.345387 1.333447 0.000000 21 C 2.638998 3.742995 4.083565 3.662195 2.647696 22 C 3.118527 4.179451 4.711552 4.633945 3.879997 23 C 4.785106 5.670604 6.419878 6.697470 6.157717 24 C 4.862010 5.630216 6.080609 6.236746 5.774413 25 C 6.107252 6.701688 6.966540 7.141333 6.828261 26 C 7.154985 7.721487 8.096297 8.395809 8.118198 27 C 8.359963 8.825196 9.067483 9.361566 9.174521 28 C 8.658061 9.038397 9.058792 9.245237 9.130480 29 C 7.822480 8.191465 8.070442 8.128068 8.011321 30 C 6.521074 6.991118 6.966602 7.000678 6.782325 31 C 10.017532 10.326176 10.263244 10.451511 10.406049 32 H 5.663712 6.312859 7.000925 6.629893 5.798583 33 H 5.513523 6.102943 5.986108 4.898979 3.914072 34 H 1.081342 2.108004 3.394889 3.853742 3.427200 35 H 3.307615 2.181854 1.088657 2.160202 3.324109 36 H 3.477845 4.397168 4.403687 3.725832 2.718623 37 H 5.620936 6.456270 7.292685 7.671452 7.171160 38 H 7.190095 7.817198 8.373511 8.753998 8.426258 39 H 9.207072 9.664504 9.977503 10.338903 10.161278 40 H 8.326542 8.617437 8.319767 8.282331 8.231991 41 H 5.995491 6.454933 6.287514 6.172034 5.937186 42 H 4.304651 5.236400 5.258222 4.251643 2.951456 43 H 4.680548 5.870343 6.284348 5.535389 4.205932 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365237 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447337 6.306966 5.211373 4.269112 2.794650 29 C 6.478525 5.512633 4.953627 3.762258 2.420058 30 C 5.120030 4.128586 3.772886 2.484439 1.398628 31 C 8.822947 7.722898 6.621440 5.702782 4.228332 32 H 6.331520 7.342504 9.050890 9.478834 10.911696 33 H 5.010681 6.458478 8.786992 8.609256 9.786029 34 H 2.952388 3.073173 4.322043 4.697062 6.031784 35 H 4.930181 5.374213 6.847958 6.425698 7.132420 36 H 1.084757 2.125567 4.475302 3.907855 4.939754 37 H 4.931712 3.482991 1.079533 2.208829 2.944551 38 H 6.307001 4.852672 2.724090 2.737089 2.160561 39 H 8.228583 6.869501 5.064283 4.650165 3.402000 40 H 6.932062 6.144216 5.894671 4.629252 3.402384 41 H 4.457880 3.726132 4.039133 2.673899 2.143534 42 H 2.759949 4.148505 6.475225 6.207030 7.351422 43 H 3.058082 4.073733 6.035760 6.087744 7.361564 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433682 2.452539 3.717616 32 H 11.926156 13.247699 13.643732 12.776352 11.401928 33 H 11.074108 12.194455 12.175054 11.023353 9.775609 34 H 6.937164 8.214140 8.682723 7.986819 6.666670 35 H 8.197576 9.055986 8.980160 8.023954 7.046095 36 H 6.270652 7.329703 7.304778 6.205591 4.916439 37 H 2.911666 4.247243 5.289121 5.314835 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867357 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631891 9.740236 9.747599 8.640799 7.374780 43 H 8.487635 9.693497 9.917328 8.980494 7.666619 31 32 33 34 35 31 C 0.000000 32 H 15.054407 0.000000 33 H 13.461846 4.166399 0.000000 34 H 10.073014 5.610090 6.085640 0.000000 35 H 10.098959 8.022991 6.978737 4.187788 0.000000 36 H 8.618848 6.900894 4.882261 3.961430 5.184887 37 H 6.628396 9.737022 9.759621 5.032267 7.665609 38 H 4.579111 11.772883 11.295691 6.812657 8.525501 39 H 2.673605 14.052533 13.176717 8.981645 9.940957 40 H 2.673769 13.255215 11.196396 8.610094 8.217795 41 H 4.593547 10.782947 8.885382 6.287697 6.416874 42 H 11.050134 5.198662 2.576493 4.789630 6.248940 43 H 11.272768 4.796771 3.545934 4.768899 7.313936 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634011 2.243058 0.000000 39 H 8.333275 4.693602 2.450813 0.000000 40 H 6.514200 6.336645 4.950915 4.297953 0.000000 41 H 4.097736 4.789948 4.289929 4.949505 2.475368 42 H 2.495268 7.476719 8.882229 10.717153 8.887315 43 H 3.194472 6.906369 8.551370 10.578046 9.394722 41 42 43 41 H 0.000000 42 H 6.536317 0.000000 43 H 7.010317 1.774698 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): 0.3202113 0.0637647 0.0616382 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 2859.4093484569 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000026 -0.000023 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 994. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 3323 3216. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2282. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2844 2665. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000000990 0.000000061 -0.000000488 2 9 0.000000622 0.000001925 -0.000000459 3 9 0.000001114 -0.000000220 0.000000720 4 8 -0.000000489 -0.000000051 -0.000000167 5 1 -0.000000389 0.000000104 -0.000000213 6 7 0.000000944 -0.000000105 0.000000311 7 7 0.000000079 0.000000089 0.000000116 8 7 0.000000373 -0.000000495 0.000000193 9 7 -0.000000288 -0.000000244 0.000000043 10 7 -0.000000620 -0.000000601 -0.000000218 11 6 0.000000279 -0.000000085 0.000000226 12 6 0.000000890 -0.000000436 0.000000930 13 6 0.000000330 -0.000000664 0.000000294 14 6 0.000000086 -0.000000203 0.000000028 15 6 0.000000560 0.000000455 0.000000072 16 6 0.000000368 0.000000839 -0.000000194 17 6 0.000000620 0.000001291 -0.000000216 18 6 0.000001315 0.000001326 0.000000113 19 6 0.000001744 0.000000578 0.000000474 20 6 0.000001239 0.000000517 0.000000252 21 6 0.000000101 -0.000000241 0.000000235 22 6 -0.000000364 -0.000000126 -0.000000091 23 6 -0.000001196 0.000000078 -0.000000544 24 6 -0.000000697 -0.000000141 -0.000000331 25 6 -0.000000731 -0.000000235 -0.000000237 26 6 -0.000001133 -0.000000121 -0.000000529 27 6 -0.000001184 -0.000000397 -0.000000537 28 6 -0.000000651 -0.000000462 -0.000000309 29 6 -0.000000147 -0.000000419 -0.000000060 30 6 -0.000000262 -0.000000436 0.000000005 31 6 -0.000000780 -0.000000348 0.000000317 32 1 0.000000199 0.000000326 -0.000000068 33 1 0.000001263 -0.000000651 0.000000809 34 1 -0.000000098 0.000000904 -0.000000423 35 1 0.000001450 0.000001625 0.000000143 36 1 0.000000400 -0.000000558 0.000000386 37 1 -0.000001575 0.000000177 -0.000000823 38 1 -0.000001522 0.000000019 -0.000000720 39 1 -0.000001502 -0.000000151 -0.000000626 40 1 0.000000117 -0.000000606 0.000000337 41 1 0.000000074 -0.000000479 0.000000267 42 1 0.000000603 -0.000000854 0.000000631 43 1 -0.000000153 -0.000000985 0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001925 RMS 0.000000655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000329 RMS 0.000000066 Search for a local minimum. Step number 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 25 26 28 39 100 DE= 1.91D-11 DEPred=-7.00D-12 R=-2.73D+00 Trust test=-2.73D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 -1 0 0 -1 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 1 0 1 0 Eigenvalues --- 0.00011 0.00155 0.00254 0.00336 0.00518 Eigenvalues --- 0.01142 0.01330 0.01527 0.01622 0.01832 Eigenvalues --- 0.01874 0.01919 0.02000 0.02017 0.02092 Eigenvalues --- 0.02115 0.02139 0.02170 0.02189 0.02215 Eigenvalues --- 0.02231 0.02237 0.02250 0.02323 0.02426 Eigenvalues --- 0.02440 0.02530 0.02579 0.02637 0.02746 Eigenvalues --- 0.02980 0.03734 0.03941 0.05145 0.05604 Eigenvalues --- 0.05662 0.05866 0.06550 0.06742 0.07435 Eigenvalues --- 0.07593 0.08244 0.09159 0.10072 0.12212 Eigenvalues --- 0.13195 0.13598 0.15629 0.15875 0.15944 Eigenvalues --- 0.15971 0.15990 0.16002 0.16017 0.16172 Eigenvalues --- 0.16536 0.17680 0.19847 0.20242 0.21538 Eigenvalues --- 0.22007 0.22239 0.22881 0.22942 0.23963 Eigenvalues --- 0.24082 0.24265 0.24481 0.24678 0.24986 Eigenvalues --- 0.25220 0.25794 0.26086 0.27174 0.28580 Eigenvalues --- 0.29547 0.30007 0.31127 0.32079 0.32308 Eigenvalues --- 0.33179 0.33288 0.34483 0.34911 0.35088 Eigenvalues --- 0.35151 0.35364 0.35393 0.35446 0.35477 Eigenvalues --- 0.35511 0.35574 0.35788 0.35880 0.35965 Eigenvalues --- 0.36059 0.36150 0.36796 0.40235 0.42223 Eigenvalues --- 0.42766 0.43388 0.43739 0.46039 0.46632 Eigenvalues --- 0.46750 0.47370 0.48075 0.48720 0.49814 Eigenvalues --- 0.51016 0.51780 0.52595 0.53323 0.53751 Eigenvalues --- 0.55348 0.56558 0.57627 0.59002 0.60761 Eigenvalues --- 0.64861 0.67095 1.36645 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-8.80596369D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26096 0.73904 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003839 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.24083 -0.00000 -0.00000 -0.00000 -0.00000 3.24083 R3 2.54101 -0.00000 -0.00000 -0.00000 -0.00000 2.54101 R4 2.55794 -0.00000 0.00000 -0.00000 -0.00000 2.55794 R5 1.85483 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60610 0.00000 0.00000 0.00000 0.00000 2.60610 R7 2.55824 0.00000 0.00000 -0.00000 0.00000 2.55824 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 0.00000 -0.00000 2.49263 R11 2.53144 -0.00000 -0.00000 -0.00000 -0.00000 2.53144 R12 2.74701 -0.00000 -0.00000 0.00000 0.00000 2.74701 R13 2.45495 0.00000 -0.00000 -0.00000 -0.00000 2.45495 R14 2.60338 -0.00000 -0.00000 0.00000 0.00000 2.60338 R15 2.18740 -0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 0.00000 -0.00000 -0.00000 -0.00000 2.86524 R19 2.05061 -0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06492 -0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96306 0.00000 -0.00000 -0.00000 -0.00000 2.96306 R22 2.77293 0.00000 -0.00000 0.00000 0.00000 2.77293 R23 2.79377 0.00000 -0.00000 0.00000 0.00000 2.79377 R24 2.77556 -0.00000 0.00000 0.00000 0.00000 2.77556 R25 2.98648 -0.00000 0.00000 -0.00000 -0.00000 2.98648 R26 2.54024 0.00000 0.00000 -0.00000 -0.00000 2.54024 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73281 0.00000 -0.00000 0.00000 0.00000 2.73281 R29 2.54925 0.00000 0.00000 -0.00000 -0.00000 2.54925 R30 2.05726 0.00000 -0.00000 0.00000 0.00000 2.05726 R31 2.51985 -0.00000 0.00000 -0.00000 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-0.00026 D110 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00005 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=-4.707441D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733015 5.276203 7.319075 2 9 0 -1.124205 7.878457 3.771817 3 9 0 3.834175 9.718467 3.960927 4 8 0 3.139128 5.677423 4.877601 5 1 0 3.376304 5.429707 3.957930 6 7 0 5.318598 7.406519 0.969538 7 7 0 4.495070 6.001969 2.519029 8 7 0 4.997048 7.113086 3.110121 9 7 0 2.016968 7.547537 8.471805 10 7 0 -0.448171 9.374188 15.437703 11 6 0 4.708231 6.228165 1.237125 12 6 0 5.478255 7.936414 2.169352 13 6 0 4.934063 7.260070 4.554953 14 6 0 3.530430 6.987296 5.059257 15 6 0 2.380823 8.044521 4.920504 16 6 0 1.044596 7.520290 4.566461 17 6 0 0.090872 8.347860 4.105467 18 6 0 0.283491 9.778390 4.193816 19 6 0 1.558964 10.217546 4.182600 20 6 0 2.589621 9.395880 4.384319 21 6 0 3.039598 7.615144 6.291359 22 6 0 2.290494 6.927903 7.363244 23 6 0 1.090027 5.482123 8.895556 24 6 0 1.333207 6.743663 9.357345 25 6 0 0.942604 7.293537 10.668628 26 6 0 0.246694 6.522409 11.606442 27 6 0 -0.113131 7.052100 12.832611 28 6 0 0.221083 8.374179 13.142832 29 6 0 0.916012 9.154793 12.215139 30 6 0 1.270710 8.614345 10.991077 31 6 0 -0.149307 8.927532 14.412500 32 1 0 4.413368 5.519020 0.476966 33 1 0 5.925094 8.892300 2.399085 34 1 0 0.837680 6.466708 4.694725 35 1 0 -0.579299 10.398626 4.430613 36 1 0 3.646661 8.420300 6.691229 37 1 0 0.580446 4.667276 9.387232 38 1 0 -0.020150 5.496142 11.383121 39 1 0 -0.652029 6.446631 13.551942 40 1 0 1.174869 10.179381 12.455852 41 1 0 1.808941 9.212636 10.267062 42 1 0 5.278747 8.256681 4.810835 43 1 0 5.595404 6.522580 5.016205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245806 0.000000 3 F 5.951953 5.292158 0.000000 4 O 2.845861 4.923751 4.201597 0.000000 5 H 3.744497 5.126948 4.313133 0.981535 0.000000 6 N 7.596794 7.041676 4.061653 4.797168 4.075632 7 N 5.585350 6.055324 4.040818 2.739849 1.910382 8 N 5.634124 6.204303 2.977273 2.938875 2.485831 9 N 2.562884 5.662717 5.325710 4.204149 5.167984 10 N 9.352175 11.780795 12.254525 11.749491 12.726772 11 C 6.837270 6.570041 4.512791 4.002308 3.132785 12 C 6.900957 6.794390 3.014706 4.231923 3.728377 13 C 4.671489 6.139896 2.757959 2.414677 2.476546 14 C 3.356385 4.910937 2.959372 1.379088 1.913834 15 C 3.719729 3.692192 2.415598 2.485965 2.958849 16 C 3.617559 2.337401 3.602832 2.807139 3.190252 17 C 4.739091 1.344647 3.988956 4.125444 4.396754 18 C 5.669043 2.401965 3.558818 5.043823 5.341552 19 C 5.855308 3.583222 2.339829 4.857227 5.126071 20 C 5.130137 4.058354 1.353602 3.791069 4.065858 21 C 2.869496 4.873878 3.238245 2.400705 3.214716 22 C 1.743803 5.045996 4.663256 2.909003 3.875531 23 C 1.714972 6.074368 7.058861 4.514523 5.441503 24 C 2.543193 6.206831 6.650235 4.946344 5.920676 25 C 3.989221 7.223561 7.696409 6.400979 7.377684 26 C 4.705709 8.068431 9.029878 7.372752 8.335958 27 C 6.079568 9.154405 10.069634 8.703397 9.673070 28 C 6.767536 9.480056 9.958360 9.170688 10.148289 29 C 6.299396 8.779590 8.772994 8.418658 9.386736 30 C 4.984026 7.641653 7.563957 7.034990 8.002537 31 C 8.197074 10.736626 11.212898 10.596760 11.574228 32 H 7.352395 6.862048 5.487149 4.584143 3.633261 33 H 7.406483 7.252923 2.737488 4.923422 4.573388 34 H 3.017639 2.587236 4.482341 2.439893 2.839515 35 H 6.318958 2.661238 4.490209 6.026298 6.368704 36 H 3.733842 5.619406 3.029018 3.327193 4.060501 37 H 2.444684 6.689575 8.096052 5.282425 6.154303 38 H 4.431527 8.051479 9.368714 7.234341 8.165401 39 H 6.775468 9.895652 11.082351 9.497828 10.454983 40 H 7.123143 9.273212 8.913367 9.030827 9.981002 41 H 4.918526 7.250627 6.642648 6.581293 7.521458 42 H 5.267517 6.497724 2.223949 3.351865 3.512623 43 H 4.666338 6.967069 3.798583 2.601306 2.690487 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197844 6.630634 6.149575 0.000000 10 N 15.698890 14.237262 13.665002 7.611656 0.000000 11 C 1.353761 1.319045 2.091558 7.830979 15.431862 12 C 1.321300 2.197955 1.339581 7.200878 14.602700 13 C 3.608950 2.433212 1.453655 4.892219 12.323643 14 C 4.483202 2.890357 2.442524 3.774906 11.368318 15 C 4.964645 3.795938 3.315071 3.604320 10.971905 16 C 5.587297 4.289877 4.231858 4.024668 11.128755 17 C 6.168411 5.236120 5.156156 4.838932 11.391377 18 C 6.432266 5.899463 5.522306 5.126679 11.274914 19 C 5.688628 5.399933 4.754819 5.073065 11.463733 20 C 4.802666 4.316095 3.553932 4.522371 11.463243 21 C 5.793026 4.353299 3.768813 2.409291 9.945570 22 C 7.090695 5.402215 5.044679 1.299104 8.870258 23 C 9.187267 7.247390 7.169108 2.303199 7.766203 24 C 9.310103 7.570340 7.251759 1.377652 6.860300 25 C 10.641167 8.983547 8.579167 2.458619 5.385856 26 C 11.817343 10.044931 9.752038 3.743088 4.826390 27 C 13.052272 11.344967 10.983828 4.878465 3.505831 28 C 13.232918 11.694424 11.182821 5.072183 2.591206 29 C 12.202572 10.805763 10.184536 4.219944 3.506286 30 C 10.875453 9.433801 8.845838 2.835792 4.827462 31 C 14.591940 13.099001 12.550736 6.472171 1.157524 32 H 2.150517 2.099985 3.132928 8.589241 16.196312 33 H 2.149183 3.226975 2.128953 7.345730 14.520891 34 H 5.902447 4.280904 4.497679 4.101859 11.203501 35 H 7.464378 6.980972 6.605613 5.585745 11.055437 36 H 6.046559 4.896466 4.044341 2.566722 9.704553 37 H 10.040474 8.017350 8.055463 3.346268 7.734421 38 H 11.857255 9.960683 9.809654 4.102906 5.626906 39 H 13.960181 12.182591 11.890663 5.843230 3.488301 40 H 12.521768 11.278961 10.552436 4.848543 3.489130 41 H 10.100678 8.806571 8.111346 2.457393 5.644128 42 H 3.934454 3.309116 2.068717 4.954269 12.123396 43 H 4.151324 2.778068 2.083239 5.079065 12.379987 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070895 3.611980 1.516217 0.000000 15 C 4.720515 4.144226 2.695928 1.567984 0.000000 16 C 5.116277 5.057334 3.898179 2.589652 1.478400 17 C 5.834423 5.739488 4.984157 3.819870 2.449525 18 C 6.397222 5.871704 5.300960 4.368273 2.816590 19 C 5.874425 4.961610 4.502955 3.884548 2.437619 20 C 4.942444 3.921776 3.176037 2.672440 1.468762 21 C 5.500303 4.800126 2.594260 1.467374 1.580378 22 C 6.623022 6.177008 3.871084 2.617121 2.687373 23 C 8.502914 8.397733 6.064532 4.789395 4.902355 24 C 8.808774 8.382799 6.024600 4.833291 4.740811 25 C 10.211180 9.655212 7.301362 6.185116 5.972720 26 C 11.292238 10.882432 8.499357 7.339256 7.181441 27 C 12.584900 12.072726 9.697270 8.585148 8.355008 28 C 12.902935 12.175663 9.859264 8.844174 8.507634 29 C 11.977599 11.100286 8.855121 7.920850 7.522638 30 C 10.613670 9.797238 7.528473 6.552870 6.197492 31 C 14.299398 13.510975 11.215717 10.236608 9.863025 32 H 1.080589 3.137188 4.464567 4.892117 5.500402 33 H 3.150956 1.079889 2.879945 4.054623 4.431494 34 H 5.195485 5.483838 4.174843 2.766731 2.218505 35 H 7.453126 6.918797 6.345327 5.377940 3.813676 36 H 5.973244 4.902679 2.750857 2.174935 2.208851 37 H 9.268184 9.315234 7.001962 5.728548 5.882075 38 H 11.217606 11.003678 8.618558 7.404149 7.350124 39 H 13.432603 13.013962 10.621295 9.482140 9.287258 40 H 12.407925 11.373747 9.223781 8.393312 7.924230 41 H 9.942470 8.981398 6.797580 5.919197 5.502474 42 H 4.148707 2.668296 1.085134 2.174779 2.907749 43 H 3.892969 3.180759 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344238 0.000000 18 C 2.411879 1.446141 0.000000 19 C 2.772564 2.378438 1.349006 0.000000 20 C 2.436825 2.723940 2.345387 1.333446 0.000000 21 C 2.638996 3.742991 4.083558 3.662190 2.647698 22 C 3.118521 4.179440 4.711540 4.633938 3.879998 23 C 4.785107 5.670600 6.419873 6.697468 6.157722 24 C 4.861996 5.630191 6.080584 6.236730 5.774410 25 C 6.107230 6.701650 6.966499 7.141308 6.828254 26 C 7.154980 7.721475 8.096282 8.395803 8.118202 27 C 8.359950 8.825172 9.067456 9.361551 9.174520 28 C 8.658027 9.038341 9.058730 9.245198 9.130466 29 C 7.822430 8.191384 8.070352 8.128008 8.011295 30 C 6.521025 6.991041 6.966517 7.000621 6.782299 31 C 10.017496 10.326114 10.263176 10.451468 10.406032 32 H 5.663716 6.312870 7.000935 6.629894 5.798577 33 H 5.513546 6.102974 5.986142 4.899009 3.914093 34 H 1.081343 2.108004 3.394889 3.853740 3.427200 35 H 3.307614 2.181855 1.088657 2.160202 3.324109 36 H 3.477844 4.397163 4.403680 3.725827 2.718626 37 H 5.620939 6.456270 7.292684 7.671452 7.171166 38 H 7.190112 7.817216 8.373527 8.754013 8.426274 39 H 9.207070 9.664495 9.977492 10.338900 10.161284 40 H 8.326477 8.617334 8.319651 8.282251 8.231953 41 H 5.995424 6.454831 6.287399 6.171953 5.937146 42 H 4.304651 5.236402 5.258222 4.251641 2.951455 43 H 4.680549 5.870345 6.284349 5.535387 4.205932 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975519 4.405999 3.776838 2.419854 28 C 7.447338 6.306966 5.211373 4.269112 2.794650 29 C 6.478526 5.512633 4.953627 3.762258 2.420058 30 C 5.120030 4.128586 3.772886 2.484439 1.398628 31 C 8.822948 7.722899 6.621440 5.702782 4.228332 32 H 6.331521 7.342504 9.050890 9.478833 10.911695 33 H 5.010690 6.458486 8.786997 8.609265 9.786040 34 H 2.952388 3.073169 4.322045 4.697050 6.031764 35 H 4.930169 5.374194 6.847947 6.425661 7.132363 36 H 1.084757 2.125568 4.475301 3.907858 4.939759 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724091 2.737089 2.160561 39 H 8.228584 6.869501 5.064283 4.650165 3.402000 40 H 6.932063 6.144216 5.894671 4.629253 3.402384 41 H 4.457881 3.726132 4.039133 2.673899 2.143534 42 H 2.759948 4.148506 6.475222 6.207034 7.351430 43 H 3.058081 4.073733 6.035755 6.087749 7.361576 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783512 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433682 2.452539 3.717616 32 H 11.926156 13.247698 13.643729 12.776347 11.401924 33 H 11.074115 12.194465 12.175068 11.023371 9.775626 34 H 6.937161 8.214130 8.682693 7.986775 6.666627 35 H 8.197552 9.055945 8.980076 8.023835 7.045984 36 H 6.270652 7.329705 7.304785 6.205602 4.916450 37 H 2.911667 4.247243 5.289121 5.314835 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397529 39 H 2.144392 1.083716 2.155258 3.402930 3.867032 40 H 3.867357 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631891 9.740240 9.747613 8.640821 7.374800 43 H 8.487633 9.693501 9.917349 8.980529 7.666652 31 32 33 34 35 31 C 0.000000 32 H 15.054404 0.000000 33 H 13.461862 4.166399 0.000000 34 H 10.072982 5.610093 6.085658 0.000000 35 H 10.098866 8.023005 6.978772 4.187788 0.000000 36 H 8.618856 6.900894 4.882268 3.961430 5.184872 37 H 6.628397 9.737022 9.759625 5.032271 7.665602 38 H 4.579111 11.772885 11.295694 6.812673 8.525513 39 H 2.673605 14.052534 13.176724 8.981644 9.940936 40 H 2.673769 13.255209 11.196418 8.610038 8.217642 41 H 4.593547 10.782941 8.885403 6.287640 6.416729 42 H 11.050149 5.198662 2.576492 4.789631 6.248937 43 H 11.272792 4.796774 3.545925 4.768900 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545745 0.000000 38 H 6.634007 2.243058 0.000000 39 H 8.333276 4.693603 2.450813 0.000000 40 H 6.514215 6.336645 4.950914 4.297953 0.000000 41 H 4.097754 4.789947 4.289929 4.949505 2.475368 42 H 2.495268 7.476715 8.882220 10.717152 8.887344 43 H 3.194471 6.906361 8.551353 10.578042 9.394768 41 42 43 41 H 0.000000 42 H 6.536346 0.000000 43 H 7.010363 1.774698 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): 0.3202121 0.0637648 0.0616382 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 2859.4098303725 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000009 0.000011 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2670. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2254 210. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2670. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3308 319. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000000939 0.000000226 -0.000000504 2 9 0.000000507 0.000001906 -0.000000516 3 9 0.000001507 -0.000000120 0.000000613 4 8 -0.000000592 0.000000103 0.000000046 5 1 -0.000000330 0.000000096 -0.000000343 6 7 0.000000817 -0.000000216 0.000000599 7 7 -0.000000046 -0.000000303 0.000000080 8 7 0.000000486 -0.000000414 0.000000348 9 7 -0.000000175 -0.000000288 -0.000000007 10 7 -0.000000689 -0.000000395 0.000000198 11 6 0.000000449 0.000000226 0.000000080 12 6 0.000000898 -0.000000306 0.000000426 13 6 0.000000282 -0.000000695 0.000000458 14 6 0.000000225 -0.000000249 0.000000024 15 6 0.000000291 0.000000145 0.000000015 16 6 0.000000452 0.000000750 -0.000000134 17 6 0.000000903 0.000001638 -0.000000084 18 6 0.000001098 0.000001012 0.000000146 19 6 0.000001266 0.000001159 0.000000344 20 6 0.000001281 0.000000021 0.000000614 21 6 -0.000000009 -0.000000282 0.000000137 22 6 -0.000000305 -0.000000082 -0.000000204 23 6 -0.000001311 -0.000000024 -0.000000494 24 6 -0.000000684 -0.000000126 -0.000000319 25 6 -0.000000780 -0.000000288 -0.000000242 26 6 -0.000001220 -0.000000165 -0.000000394 27 6 -0.000001209 -0.000000399 -0.000000641 28 6 -0.000000593 -0.000000310 -0.000000275 29 6 -0.000000122 -0.000000544 -0.000000046 30 6 -0.000000229 -0.000000209 0.000000126 31 6 -0.000000688 -0.000000671 -0.000000269 32 1 0.000000223 0.000000330 0.000000012 33 1 0.000001275 -0.000000654 0.000000822 34 1 -0.000000062 0.000001049 -0.000000407 35 1 0.000001579 0.000001557 0.000000024 36 1 0.000000401 -0.000000598 0.000000338 37 1 -0.000001598 0.000000161 -0.000000809 38 1 -0.000001569 0.000000056 -0.000000731 39 1 -0.000001554 -0.000000156 -0.000000666 40 1 0.000000191 -0.000000629 0.000000338 41 1 0.000000117 -0.000000504 0.000000320 42 1 0.000000615 -0.000000844 0.000000602 43 1 -0.000000160 -0.000000966 0.000000377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001906 RMS 0.000000662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000441 RMS 0.000000074 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 25 26 28 39 101 DE= 1.23D-11 DEPred=-4.71D-11 R=-2.61D-01 Trust test=-2.61D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 -1 0 0 -1 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 1 0 1 Eigenvalues --- 0.00045 0.00090 0.00230 0.00301 0.00696 Eigenvalues --- 0.01061 0.01300 0.01527 0.01641 0.01832 Eigenvalues --- 0.01877 0.01933 0.02007 0.02021 0.02083 Eigenvalues --- 0.02118 0.02153 0.02170 0.02192 0.02216 Eigenvalues --- 0.02231 0.02236 0.02254 0.02309 0.02351 Eigenvalues --- 0.02464 0.02523 0.02570 0.02616 0.02778 Eigenvalues --- 0.02894 0.03649 0.03951 0.05117 0.05633 Eigenvalues --- 0.05672 0.05873 0.06596 0.06744 0.07165 Eigenvalues --- 0.07529 0.08301 0.09214 0.10426 0.12531 Eigenvalues --- 0.13013 0.14056 0.15517 0.15781 0.15889 Eigenvalues --- 0.15952 0.15988 0.16002 0.16017 0.16055 Eigenvalues --- 0.16550 0.17702 0.18619 0.20229 0.21370 Eigenvalues --- 0.21971 0.22348 0.22674 0.22848 0.23732 Eigenvalues --- 0.23975 0.24229 0.24339 0.24678 0.24927 Eigenvalues --- 0.25057 0.25814 0.26035 0.26488 0.27863 Eigenvalues --- 0.29252 0.29553 0.30518 0.31835 0.32160 Eigenvalues --- 0.32854 0.33683 0.34358 0.34926 0.35045 Eigenvalues --- 0.35178 0.35294 0.35385 0.35435 0.35474 Eigenvalues --- 0.35492 0.35582 0.35615 0.35831 0.35883 Eigenvalues --- 0.36012 0.36165 0.36611 0.40137 0.42134 Eigenvalues --- 0.42363 0.42761 0.43555 0.45844 0.46075 Eigenvalues --- 0.46825 0.47724 0.48203 0.48591 0.48969 Eigenvalues --- 0.50120 0.51211 0.51810 0.53309 0.53450 Eigenvalues --- 0.54215 0.55932 0.56932 0.59025 0.60126 Eigenvalues --- 0.64684 0.65893 1.19972 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-6.79856344D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.81026 0.18974 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001936 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 -0.00000 0.00000 -0.00000 3.29531 R2 3.24083 0.00000 0.00000 0.00000 0.00000 3.24083 R3 2.54101 0.00000 0.00000 0.00000 0.00000 2.54101 R4 2.55794 0.00000 0.00000 0.00000 0.00000 2.55794 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60610 -0.00000 -0.00000 -0.00000 -0.00000 2.60610 R7 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R8 2.49689 -0.00000 -0.00000 -0.00000 -0.00000 2.49689 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53144 0.00000 0.00000 0.00000 0.00000 2.53144 R12 2.74701 0.00000 -0.00000 0.00000 0.00000 2.74701 R13 2.45495 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0.00025 -0.00000 -0.00000 0.00000 -0.00000 0.00025 D91 0.00010 0.00000 -0.00000 0.00000 0.00000 0.00010 D92 -3.14133 -0.00000 -0.00000 -0.00000 -0.00000 -3.14133 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14120 -0.00000 0.00000 -0.00000 0.00000 3.14120 D100 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14158 0.00000 0.00000 -0.00000 0.00000 3.14158 D104 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D105 0.00013 0.00000 -0.00000 0.00000 0.00000 0.00013 D106 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 D108 -0.00022 0.00000 -0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.353046D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733001 5.276210 7.319069 2 9 0 -1.124211 7.878432 3.771823 3 9 0 3.834160 9.718468 3.960918 4 8 0 3.139137 5.677423 4.877604 5 1 0 3.376313 5.429708 3.957932 6 7 0 5.318610 7.406521 0.969539 7 7 0 4.495076 6.001975 2.519031 8 7 0 4.997051 7.113094 3.110121 9 7 0 2.016975 7.547538 8.471807 10 7 0 -0.448156 9.374188 15.437708 11 6 0 4.708243 6.228167 1.237127 12 6 0 5.478262 7.936420 2.169352 13 6 0 4.934064 7.260081 4.554954 14 6 0 3.530432 6.987299 5.059257 15 6 0 2.380819 8.044517 4.920501 16 6 0 1.044595 7.520277 4.566462 17 6 0 0.090865 8.347842 4.105470 18 6 0 0.283476 9.778372 4.193816 19 6 0 1.558947 10.217536 4.182597 20 6 0 2.589609 9.395875 4.384314 21 6 0 3.039597 7.615146 6.291358 22 6 0 2.290494 6.927906 7.363243 23 6 0 1.090012 5.482130 8.895549 24 6 0 1.333204 6.743667 9.357343 25 6 0 0.942605 7.293539 10.668628 26 6 0 0.246669 6.522420 11.606430 27 6 0 -0.113154 7.052109 12.832600 28 6 0 0.221090 8.374178 13.142835 29 6 0 0.916045 9.154783 12.215154 30 6 0 1.270740 8.614337 10.991090 31 6 0 -0.149296 8.927530 14.412505 32 1 0 4.413384 5.519019 0.476969 33 1 0 5.925099 8.892307 2.399084 34 1 0 0.837685 6.466694 4.694728 35 1 0 -0.579318 10.398605 4.430611 36 1 0 3.646657 8.420305 6.691226 37 1 0 0.580423 4.667287 9.387222 38 1 0 -0.020198 5.496162 11.383098 39 1 0 -0.652072 6.446647 13.551922 40 1 0 1.174926 10.179364 12.455877 41 1 0 1.808991 9.212622 10.267084 42 1 0 5.278740 8.256695 4.810832 43 1 0 5.595409 6.522598 5.016209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245777 0.000000 3 F 5.951949 5.292158 0.000000 4 O 2.845864 4.923752 4.201596 0.000000 5 H 3.744499 5.126949 4.313130 0.981535 0.000000 6 N 7.596798 7.041693 4.061655 4.797172 4.075635 7 N 5.585352 6.055326 4.040813 2.739849 1.910382 8 N 5.634129 6.204308 2.977270 2.938876 2.485833 9 N 2.562884 5.662719 5.325712 4.204149 5.167985 10 N 9.352174 11.780798 12.254528 11.749491 12.726772 11 C 6.837273 6.570052 4.512788 4.002310 3.132787 12 C 6.900963 6.794404 3.014710 4.231927 3.728380 13 C 4.671497 6.139898 2.757958 2.414678 2.476547 14 C 3.356387 4.910938 2.959372 1.379088 1.913833 15 C 3.719720 3.692192 2.415597 2.485965 2.958846 16 C 3.617538 2.337402 3.602832 2.807139 3.190251 17 C 4.739066 1.344647 3.988956 4.125444 4.396754 18 C 5.669020 2.401964 3.558818 5.043824 5.341551 19 C 5.855293 3.583222 2.339830 4.857228 5.126070 20 C 5.130127 4.058354 1.353602 3.791069 4.065856 21 C 2.869495 4.873877 3.238246 2.400704 3.214715 22 C 1.743803 5.045990 4.663256 2.909004 3.875531 23 C 1.714972 6.074341 7.058859 4.514525 5.441506 24 C 2.543192 6.206820 6.650234 4.946345 5.920677 25 C 3.989221 7.223555 7.696410 6.400979 7.377685 26 C 4.705708 8.068404 9.029876 7.372753 8.335959 27 C 6.079567 9.154383 10.069632 8.703397 9.673071 28 C 6.767535 9.480056 9.958362 9.170688 10.148289 29 C 6.299396 8.779610 8.773000 8.418658 9.386736 30 C 4.984026 7.641673 7.563963 7.034990 8.002538 31 C 8.197073 10.736627 11.212901 10.596760 11.574228 32 H 7.352397 6.862059 5.487146 4.584145 3.633263 33 H 7.406490 7.252939 2.737498 4.923426 4.573392 34 H 3.017617 2.587237 4.482340 2.439893 2.839514 35 H 6.318934 2.661237 4.490210 6.026298 6.368703 36 H 3.733845 5.619406 3.029020 3.327192 4.060499 37 H 2.444684 6.689540 8.096049 5.282428 6.154305 38 H 4.431526 8.051433 9.368709 7.234343 8.165402 39 H 6.775466 9.895618 11.082347 9.497829 10.454983 40 H 7.123143 9.273247 8.913376 9.030826 9.981002 41 H 4.918526 7.250666 6.642659 6.581293 7.521458 42 H 5.267524 6.497723 2.223947 3.351866 3.512623 43 H 4.666353 6.967071 3.798581 2.601308 2.690492 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197848 6.630633 6.149575 0.000000 10 N 15.698892 14.237260 13.664999 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830980 15.431863 12 C 1.321300 2.197955 1.339581 7.200880 14.602701 13 C 3.608950 2.433212 1.453655 4.892216 12.323639 14 C 4.483204 2.890355 2.442524 3.774906 11.368317 15 C 4.964651 3.795935 3.315070 3.604323 10.971908 16 C 5.587307 4.289877 4.231860 4.024671 11.128758 17 C 6.168425 5.236121 5.156159 4.838934 11.391380 18 C 6.432279 5.899463 5.522308 5.126680 11.274917 19 C 5.688639 5.399932 4.754821 5.073066 11.463735 20 C 4.802673 4.316092 3.553932 4.522373 11.463245 21 C 5.793029 4.353297 3.768813 2.409291 9.945570 22 C 7.090699 5.402215 5.044679 1.299104 8.870258 23 C 9.187272 7.247392 7.169113 2.303199 7.766203 24 C 9.310107 7.570341 7.251760 1.377652 6.860300 25 C 10.641170 8.983547 8.579167 2.458619 5.385856 26 C 11.817346 10.044932 9.752040 3.743088 4.826391 27 C 13.052275 11.344967 10.983829 4.878464 3.505832 28 C 13.232921 11.694422 11.182820 5.072183 2.591207 29 C 12.202575 10.805761 10.184533 4.219944 3.506285 30 C 10.875457 9.433799 8.845835 2.835792 4.827462 31 C 14.591943 13.098999 12.550734 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589243 16.196314 33 H 2.149183 3.226976 2.128954 7.345734 14.520892 34 H 5.902457 4.280903 4.497681 4.101862 11.203505 35 H 7.464391 6.980972 6.605616 5.585748 11.055442 36 H 6.046560 4.896463 4.044339 2.566721 9.704552 37 H 10.040478 8.017353 8.055468 3.346268 7.734421 38 H 11.857258 9.960685 9.809659 4.102906 5.626908 39 H 13.960184 12.182592 11.890666 5.843230 3.488304 40 H 12.521771 11.278958 10.552431 4.848543 3.489128 41 H 10.100682 8.806568 8.111341 2.457394 5.644126 42 H 3.934453 3.309116 2.068717 4.954266 12.123391 43 H 4.151322 2.778071 2.083240 5.079060 12.379979 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070896 3.611983 1.516217 0.000000 15 C 4.720516 4.144232 2.695927 1.567984 0.000000 16 C 5.116282 5.057343 3.898180 2.589652 1.478399 17 C 5.834431 5.739500 4.984158 3.819870 2.449524 18 C 6.397228 5.871716 5.300961 4.368272 2.816589 19 C 5.874430 4.961620 4.502955 3.884549 2.437620 20 C 4.942446 3.921783 3.176036 2.672440 1.468761 21 C 5.500304 4.800129 2.594259 1.467373 1.580379 22 C 6.623023 6.177012 3.871084 2.617122 2.687372 23 C 8.502917 8.397738 6.064538 4.789397 4.902348 24 C 8.808776 8.382803 6.024601 4.833292 4.740810 25 C 10.211182 9.655215 7.301361 6.185117 5.972720 26 C 11.292239 10.882436 8.499361 7.339256 7.181436 27 C 12.584901 12.072730 9.697273 8.585149 8.355004 28 C 12.902937 12.175665 9.859262 8.844173 8.507636 29 C 11.977600 11.100287 8.855114 7.920850 7.522647 30 C 10.613672 9.797238 7.528467 6.552870 6.197501 31 C 14.299399 13.510977 11.215714 10.236608 9.863028 32 H 1.080589 3.137188 4.464567 4.892117 5.500403 33 H 3.150956 1.079889 2.879946 4.054628 4.431503 34 H 5.195490 5.483846 4.174844 2.766731 2.218504 35 H 7.453133 6.918809 6.345327 5.377941 3.813677 36 H 5.973243 4.902680 2.750854 2.174934 2.208852 37 H 9.268187 9.315241 7.001970 5.728550 5.882066 38 H 11.217608 11.003684 8.618567 7.404150 7.350113 39 H 13.432605 13.013966 10.621300 9.482141 9.287251 40 H 12.407926 11.373746 9.223770 8.393312 7.924244 41 H 9.942472 8.981398 6.797568 5.919196 5.502491 42 H 4.148706 2.668296 1.085134 2.174779 2.907747 43 H 3.892969 3.180756 1.092710 2.117057 3.557947 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446140 0.000000 19 C 2.772565 2.378439 1.349006 0.000000 20 C 2.436824 2.723940 2.345387 1.333447 0.000000 21 C 2.638996 3.742989 4.083557 3.662190 2.647698 22 C 3.118518 4.179435 4.711534 4.633934 3.879995 23 C 4.785091 5.670578 6.419852 6.697454 6.157713 24 C 4.861991 5.630182 6.080574 6.236724 5.774407 25 C 6.107228 6.701645 6.966493 7.141305 6.828253 26 C 7.154967 7.721453 8.096260 8.395788 8.118194 27 C 8.359940 8.825154 9.067437 9.361539 9.174514 28 C 8.658029 9.038341 9.058730 9.245198 9.130467 29 C 7.822443 8.191401 8.070370 8.128022 8.011304 30 C 6.521039 6.991057 6.966534 7.000635 6.782308 31 C 10.017499 10.326116 10.263178 10.451470 10.406034 32 H 5.663720 6.312878 7.000941 6.629898 5.798578 33 H 5.513558 6.102990 5.986158 4.899024 3.914105 34 H 1.081342 2.108004 3.394889 3.853740 3.427199 35 H 3.307615 2.181855 1.088657 2.160202 3.324109 36 H 3.477844 4.397162 4.403679 3.725828 2.718627 37 H 5.620920 6.456242 7.292657 7.671434 7.171155 38 H 7.190087 7.817179 8.373490 8.753988 8.426259 39 H 9.207054 9.664468 9.977464 10.338881 10.161273 40 H 8.326500 8.617364 8.319684 8.282276 8.231969 41 H 5.995450 6.454865 6.287436 6.171982 5.937165 42 H 4.304650 5.236400 5.258219 4.251639 2.951453 43 H 4.680550 5.870347 6.284348 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864288 3.588323 2.539042 1.474583 0.000000 26 C 6.102826 4.727184 3.023624 2.507569 1.399437 27 C 7.283179 5.975518 4.405997 3.776837 2.419854 28 C 7.447338 6.306966 5.211372 4.269111 2.794649 29 C 6.478526 5.512634 4.953627 3.762258 2.420057 30 C 5.120031 4.128586 3.772886 2.484439 1.398629 31 C 8.822948 7.722898 6.621439 5.702782 4.228332 32 H 6.331521 7.342506 9.050893 9.478835 10.911697 33 H 5.010695 6.458491 8.787004 8.609270 9.786044 34 H 2.952387 3.073166 4.322029 4.697045 6.031763 35 H 4.930169 5.374189 6.847923 6.425651 7.132358 36 H 1.084756 2.125568 4.475304 3.907859 4.939759 37 H 4.931712 3.482992 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724089 2.737088 2.160561 39 H 8.228584 6.869501 5.064282 4.650164 3.402000 40 H 6.932064 6.144216 5.894671 4.629253 3.402384 41 H 4.457883 3.726133 4.039134 2.673900 2.143534 42 H 2.759946 4.148505 6.475227 6.207034 7.351429 43 H 3.058079 4.073734 6.035765 6.087751 7.361574 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421101 1.397462 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452470 1.433683 2.452539 3.717616 32 H 11.926157 13.247699 13.643731 12.776350 11.401927 33 H 11.074121 12.194470 12.175071 11.023373 9.775628 34 H 6.937149 8.214121 8.682695 7.986787 6.666640 35 H 8.197526 9.055924 8.980077 8.023858 7.046006 36 H 6.270655 7.329708 7.304785 6.205600 4.916448 37 H 2.911665 4.247241 5.289120 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155259 3.402931 3.867033 40 H 3.867358 3.403056 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631894 9.740242 9.747609 8.640813 7.374792 43 H 8.487640 9.693506 9.917344 8.980515 7.666639 31 32 33 34 35 31 C 0.000000 32 H 15.054406 0.000000 33 H 13.461865 4.166398 0.000000 34 H 10.072985 5.610098 6.085669 0.000000 35 H 10.098870 8.023011 6.978788 4.187789 0.000000 36 H 8.618856 6.900893 4.882271 3.961430 5.184873 37 H 6.628395 9.737025 9.759633 5.032252 7.665572 38 H 4.579111 11.772885 11.295702 6.812650 8.525470 39 H 2.673606 14.052534 13.176730 8.981629 9.940903 40 H 2.673769 13.255213 11.196417 8.610058 8.217684 41 H 4.593547 10.782946 8.885403 6.287663 6.416774 42 H 11.050145 5.198661 2.576492 4.789630 6.248934 43 H 11.272786 4.796775 3.545922 4.768901 7.313932 36 37 38 39 40 36 H 0.000000 37 H 5.545749 0.000000 38 H 6.634011 2.243056 0.000000 39 H 8.333279 4.693601 2.450812 0.000000 40 H 6.514211 6.336645 4.950915 4.297954 0.000000 41 H 4.097749 4.789948 4.289929 4.949505 2.475367 42 H 2.495264 7.476722 8.882228 10.717156 8.887331 43 H 3.194466 6.906376 8.551369 10.578052 9.394747 41 42 43 41 H 0.000000 42 H 6.536332 0.000000 43 H 7.010341 1.774698 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): 0.3202122 0.0637648 0.0616383 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 2859.4099995586 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000013 -0.000014 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2169. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2831 1701. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2169. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2333 1819. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000001001 0.000000041 -0.000000516 2 9 0.000000646 0.000001931 -0.000000454 3 9 0.000001071 -0.000000106 0.000000740 4 8 -0.000000399 -0.000000006 -0.000000363 5 1 -0.000000410 0.000000027 -0.000000145 6 7 0.000000839 -0.000000136 0.000000409 7 7 0.000000226 0.000000038 0.000000113 8 7 0.000000556 -0.000000472 0.000000399 9 7 -0.000000422 -0.000000134 -0.000000040 10 7 -0.000000623 -0.000000740 -0.000000325 11 6 0.000000290 0.000000011 0.000000059 12 6 0.000000791 -0.000000482 0.000000789 13 6 0.000000131 -0.000000622 0.000000279 14 6 0.000000169 -0.000000270 0.000000109 15 6 0.000000539 0.000000419 0.000000323 16 6 0.000000269 0.000000946 -0.000000252 17 6 0.000000737 0.000001169 -0.000000215 18 6 0.000001426 0.000001523 0.000000026 19 6 0.000001679 0.000000469 0.000000544 20 6 0.000001198 0.000000529 0.000000191 21 6 0.000000051 -0.000000108 0.000000047 22 6 -0.000000331 -0.000000329 -0.000000019 23 6 -0.000001038 0.000000092 -0.000000591 24 6 -0.000000736 -0.000000133 -0.000000322 25 6 -0.000000649 -0.000000162 -0.000000269 26 6 -0.000001153 -0.000000092 -0.000000532 27 6 -0.000001041 0.000000018 -0.000000285 28 6 -0.000000768 -0.000000430 0.000000000 29 6 -0.000000438 -0.000000542 0.000000291 30 6 -0.000000261 -0.000000552 0.000000000 31 6 -0.000000593 -0.000000403 -0.000000152 32 1 0.000000159 0.000000292 -0.000000071 33 1 0.000001255 -0.000000683 0.000000861 34 1 -0.000000139 0.000000901 -0.000000454 35 1 0.000001481 0.000001589 0.000000126 36 1 0.000000317 -0.000000486 0.000000461 37 1 -0.000001511 0.000000153 -0.000000811 38 1 -0.000001508 -0.000000017 -0.000000753 39 1 -0.000001450 -0.000000119 -0.000000660 40 1 0.000000073 -0.000000673 0.000000303 41 1 0.000000072 -0.000000479 0.000000163 42 1 0.000000611 -0.000000886 0.000000646 43 1 -0.000000115 -0.000001085 0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001931 RMS 0.000000653 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 0.000000121 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 25 26 28 39 102 DE= -1.73D-11 DEPred=-1.35D-11 R= 1.28D+00 Trust test= 1.28D+00 RLast= 5.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 -1 0 0 -1 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 1 0 Eigenvalues --- 0.00000 0.00084 0.00161 0.00444 0.00832 Eigenvalues --- 0.01142 0.01268 0.01524 0.01637 0.01832 Eigenvalues --- 0.01866 0.01893 0.01997 0.02022 0.02083 Eigenvalues --- 0.02118 0.02149 0.02170 0.02191 0.02218 Eigenvalues --- 0.02231 0.02238 0.02262 0.02347 0.02435 Eigenvalues --- 0.02453 0.02538 0.02542 0.02625 0.02794 Eigenvalues --- 0.03078 0.03646 0.04002 0.05034 0.05595 Eigenvalues --- 0.05654 0.05914 0.06518 0.06744 0.07329 Eigenvalues --- 0.07543 0.08377 0.09177 0.10089 0.12398 Eigenvalues --- 0.13104 0.13928 0.15444 0.15860 0.15914 Eigenvalues --- 0.15966 0.16001 0.16002 0.16020 0.16159 Eigenvalues --- 0.16508 0.17533 0.19419 0.20239 0.21584 Eigenvalues --- 0.21937 0.22325 0.22704 0.22821 0.23777 Eigenvalues --- 0.24089 0.24287 0.24457 0.24730 0.24974 Eigenvalues --- 0.25221 0.25841 0.26174 0.27297 0.28842 Eigenvalues --- 0.29473 0.29945 0.30793 0.31995 0.32539 Eigenvalues --- 0.33102 0.34049 0.34443 0.34947 0.35103 Eigenvalues --- 0.35187 0.35328 0.35389 0.35448 0.35475 Eigenvalues --- 0.35514 0.35598 0.35761 0.35877 0.35971 Eigenvalues --- 0.36061 0.36225 0.37556 0.40279 0.42131 Eigenvalues --- 0.42483 0.42771 0.43933 0.45996 0.46385 Eigenvalues --- 0.46874 0.47983 0.48131 0.48629 0.49791 Eigenvalues --- 0.50596 0.51775 0.52072 0.53423 0.53911 Eigenvalues --- 0.55127 0.56535 0.58512 0.59350 0.62031 Eigenvalues --- 0.64778 0.73200 1.26590 Eigenvalue 1 is 6.76D-07 Eigenvector: D88 D87 D86 D85 D24 1 -0.42014 -0.41543 -0.39768 -0.39296 -0.15343 D23 D25 D77 D7 D6 1 -0.15259 -0.14526 -0.12692 0.12382 0.12130 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-3.79269799D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26057 0.73943 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001343 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.24083 -0.00000 -0.00000 -0.00000 -0.00000 3.24083 R3 2.54101 -0.00000 -0.00000 0.00000 0.00000 2.54102 R4 2.55794 -0.00000 -0.00000 0.00000 0.00000 2.55794 R5 1.85483 -0.00000 -0.00000 0.00000 -0.00000 1.85483 R6 2.60610 0.00000 0.00000 -0.00000 -0.00000 2.60610 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49690 R9 2.56053 -0.00000 -0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53144 -0.00000 -0.00000 0.00000 -0.00000 2.53144 R12 2.74701 -0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 0.00000 -0.00000 0.00000 0.00000 2.45495 R14 2.60338 -0.00000 -0.00000 0.00000 0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 0.00000 0.00000 2.18740 R16 2.04202 0.00000 0.00000 -0.00000 0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 -0.00000 -0.00000 0.00000 -0.00000 2.86524 R19 2.05061 -0.00000 -0.00000 -0.00000 -0.00000 2.05061 R20 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96306 0.00000 0.00000 0.00000 0.00000 2.96306 R22 2.77293 0.00000 0.00000 -0.00000 -0.00000 2.77293 R23 2.79377 0.00000 0.00000 -0.00000 -0.00000 2.79377 R24 2.77556 0.00000 0.00000 -0.00000 -0.00000 2.77556 R25 2.98648 -0.00000 -0.00000 0.00000 -0.00000 2.98648 R26 2.54024 0.00000 -0.00000 0.00000 0.00000 2.54024 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73281 0.00000 0.00000 -0.00000 -0.00000 2.73281 R29 2.54925 -0.00000 -0.00000 0.00000 0.00000 2.54925 R30 2.05726 0.00000 0.00000 -0.00000 0.00000 2.05726 R31 2.51985 -0.00000 -0.00000 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0.00000 0.00000 0.00010 D92 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D93 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D94 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D95 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D96 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00023 0.00000 0.00000 -0.00000 -0.00000 -0.00023 D98 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D99 3.14120 0.00000 -0.00000 -0.00000 -0.00000 3.14120 D100 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D101 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 0.00000 -0.00000 -3.14127 D103 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D104 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 -0.00000 -0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 -0.00000 0.00000 0.00000 3.14151 D108 -0.00022 -0.00000 -0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 -0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 0.00000 -0.00000 0.00000 3.14140 D111 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.146575D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733012 5.276205 7.319075 2 9 0 -1.124202 7.878443 3.771817 3 9 0 3.834176 9.718468 3.960943 4 8 0 3.139132 5.677422 4.877602 5 1 0 3.376310 5.429707 3.957931 6 7 0 5.318587 7.406528 0.969535 7 7 0 4.495073 6.001971 2.519028 8 7 0 4.997047 7.113091 3.110119 9 7 0 2.016977 7.547535 8.471809 10 7 0 -0.448172 9.374193 15.437701 11 6 0 4.708229 6.228169 1.237123 12 6 0 5.478245 7.936423 2.169349 13 6 0 4.934066 7.260071 4.554952 14 6 0 3.530434 6.987295 5.059259 15 6 0 2.380823 8.044519 4.920507 16 6 0 1.044599 7.520284 4.566467 17 6 0 0.090874 8.347850 4.105467 18 6 0 0.283489 9.778380 4.193808 19 6 0 1.558962 10.217543 4.182596 20 6 0 2.589619 9.395877 4.384323 21 6 0 3.039603 7.615142 6.291361 22 6 0 2.290500 6.927901 7.363247 23 6 0 1.090021 5.482125 8.895554 24 6 0 1.333209 6.743664 9.357346 25 6 0 0.942606 7.293537 10.668629 26 6 0 0.246683 6.522414 11.606437 27 6 0 -0.113144 7.052105 12.832605 28 6 0 0.221083 8.374180 13.142832 29 6 0 0.916026 9.154789 12.215145 30 6 0 1.270724 8.614341 10.991084 31 6 0 -0.149308 8.927534 14.412500 32 1 0 4.413368 5.519023 0.476965 33 1 0 5.925079 8.892311 2.399082 34 1 0 0.837684 6.466702 4.694737 35 1 0 -0.579304 10.398616 4.430594 36 1 0 3.646667 8.420298 6.691229 37 1 0 0.580434 4.667281 9.387228 38 1 0 -0.020171 5.496151 11.383112 39 1 0 -0.652052 6.446639 13.551931 40 1 0 1.174893 10.179374 12.455863 41 1 0 1.808966 9.212629 10.267074 42 1 0 5.278749 8.256682 4.810834 43 1 0 5.595408 6.522582 5.016201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245794 0.000000 3 F 5.951945 5.292162 0.000000 4 O 2.845864 4.923746 4.201595 0.000000 5 H 3.744500 5.126944 4.313134 0.981535 0.000000 6 N 7.596794 7.041663 4.061658 4.797167 4.075631 7 N 5.585354 6.055319 4.040824 2.739850 1.910382 8 N 5.634127 6.204297 2.977275 2.938875 2.485831 9 N 2.562884 5.662723 5.325699 4.204150 5.167985 10 N 9.352174 11.780795 12.254509 11.749492 12.726773 11 C 6.837272 6.570033 4.512798 4.002308 3.132785 12 C 6.900957 6.794378 3.014707 4.231923 3.728376 13 C 4.671493 6.139894 2.757955 2.414678 2.476545 14 C 3.356386 4.910936 2.959369 1.379088 1.913834 15 C 3.719725 3.692191 2.415596 2.485965 2.958850 16 C 3.617548 2.337401 3.602834 2.807136 3.190252 17 C 4.739082 1.344647 3.988958 4.125440 4.396751 18 C 5.669038 2.401964 3.558819 5.043820 5.341548 19 C 5.855307 3.583224 2.339830 4.857228 5.126071 20 C 5.130132 4.058354 1.353602 3.791068 4.065858 21 C 2.869495 4.873880 3.238237 2.400704 3.214715 22 C 1.743802 5.045997 4.663246 2.909004 3.875532 23 C 1.714972 6.074357 7.058851 4.514525 5.441506 24 C 2.543192 6.206829 6.650223 4.946346 5.920678 25 C 3.989221 7.223560 7.696396 6.400980 7.377686 26 C 4.705708 8.068421 9.029864 7.372754 8.335959 27 C 6.079567 9.154396 10.069619 8.703398 9.673071 28 C 6.767535 9.480056 9.958345 9.170689 10.148290 29 C 6.299396 8.779600 8.772981 8.418660 9.386737 30 C 4.984026 7.641664 7.563944 7.034991 8.002539 31 C 8.197073 10.736626 11.212883 10.596761 11.574229 32 H 7.352397 6.862040 5.487158 4.584144 3.633262 33 H 7.406483 7.252910 2.737485 4.923421 4.573387 34 H 3.017623 2.587236 4.482343 2.439891 2.839518 35 H 6.318958 2.661235 4.490210 6.026297 6.368701 36 H 3.733844 5.619409 3.029004 3.327191 4.060498 37 H 2.444684 6.689558 8.096042 5.282428 6.154306 38 H 4.431526 8.051460 9.368700 7.234343 8.165403 39 H 6.775466 9.895636 11.082335 9.497829 10.454984 40 H 7.123143 9.273229 8.913354 9.030828 9.981003 41 H 4.918527 7.250647 6.642638 6.581295 7.521460 42 H 5.267521 6.497723 2.223943 3.351865 3.512622 43 H 4.666346 6.967066 3.798578 2.601306 2.690485 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184397 1.354974 0.000000 9 N 8.197842 6.630636 6.149575 0.000000 10 N 15.698886 14.237264 13.665002 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830979 15.431861 12 C 1.321300 2.197956 1.339581 7.200875 14.602697 13 C 3.608950 2.433212 1.453655 4.892219 12.323645 14 C 4.483200 2.890358 2.442524 3.774906 11.368318 15 C 4.964642 3.795941 3.315071 3.604319 10.971901 16 C 5.587292 4.289879 4.231856 4.024668 11.128749 17 C 6.168398 5.236116 5.156150 4.838937 11.391377 18 C 6.432249 5.899457 5.522298 5.126688 11.274920 19 C 5.688615 5.399931 4.754814 5.073073 11.463735 20 C 4.802661 4.316096 3.553930 4.522370 11.463237 21 C 5.793023 4.353299 3.768812 2.409291 9.945570 22 C 7.090694 5.402217 5.044679 1.299104 8.870258 23 C 9.187267 7.247394 7.169112 2.303199 7.766203 24 C 9.310102 7.570343 7.251761 1.377652 6.860300 25 C 10.641165 8.983550 8.579168 2.458619 5.385856 26 C 11.817341 10.044934 9.752040 3.743088 4.826391 27 C 13.052270 11.344970 10.983830 4.878465 3.505832 28 C 13.232915 11.694425 11.182822 5.072183 2.591207 29 C 12.202570 10.805764 10.184536 4.219944 3.506285 30 C 10.875451 9.433803 8.845837 2.835792 4.827462 31 C 14.591937 13.099003 12.550736 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589242 16.196312 33 H 2.149183 3.226976 2.128954 7.345726 14.520886 34 H 5.902448 4.280909 4.497681 4.101854 11.203491 35 H 7.464358 6.980966 6.605606 5.585764 11.055453 36 H 6.046555 4.896464 4.044337 2.566723 9.704555 37 H 10.040474 8.017354 8.055467 3.346268 7.734421 38 H 11.857253 9.960686 9.809657 4.102906 5.626908 39 H 13.960179 12.182594 11.890665 5.843230 3.488304 40 H 12.521765 11.278962 10.552435 4.848543 3.489128 41 H 10.100677 8.806573 8.111346 2.457394 5.644126 42 H 3.934454 3.309116 2.068717 4.954269 12.123397 43 H 4.151325 2.778066 2.083239 5.079066 12.379992 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481926 2.538638 0.000000 14 C 4.070895 3.611979 1.516217 0.000000 15 C 4.720515 4.144223 2.695930 1.567986 0.000000 16 C 5.116275 5.057328 3.898178 2.589652 1.478398 17 C 5.834416 5.739477 4.984155 3.819869 2.449524 18 C 6.397210 5.871689 5.300959 4.368273 2.816589 19 C 5.874418 4.961597 4.502956 3.884551 2.437622 20 C 4.942443 3.921770 3.176037 2.672441 1.468761 21 C 5.500302 4.800123 2.594259 1.467373 1.580379 22 C 6.623022 6.177006 3.871085 2.617121 2.687372 23 C 8.502916 8.397733 6.064537 4.789396 4.902350 24 C 8.808774 8.382798 6.024603 4.833292 4.740808 25 C 10.211181 9.655210 7.301364 6.185117 5.972716 26 C 11.292238 10.882430 8.499361 7.339256 7.181435 27 C 12.584900 12.072725 9.697274 8.585149 8.355002 28 C 12.902935 12.175661 9.859266 8.844174 8.507630 29 C 11.977599 11.100283 8.855121 7.920851 7.522637 30 C 10.613670 9.797235 7.528473 6.552871 6.197492 31 C 14.299397 13.510973 11.215720 10.236608 9.863021 32 H 1.080589 3.137188 4.464567 4.892117 5.500404 33 H 3.150956 1.079889 2.879946 4.054621 4.431489 34 H 5.195489 5.483837 4.174844 2.766730 2.218503 35 H 7.453112 6.918781 6.345327 5.377943 3.813678 36 H 5.973241 4.902674 2.750855 2.174933 2.208851 37 H 9.268186 9.315236 7.001968 5.728550 5.882068 38 H 11.217606 11.003678 8.618564 7.404149 7.350116 39 H 13.432603 13.013961 10.621300 9.482140 9.287251 40 H 12.407925 11.373743 9.223779 8.393313 7.924232 41 H 9.942471 8.981395 6.797578 5.919198 5.502479 42 H 4.148707 2.668297 1.085134 2.174779 2.907751 43 H 3.892967 3.180761 1.092710 2.117057 3.557949 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446139 0.000000 19 C 2.772568 2.378441 1.349007 0.000000 20 C 2.436824 2.723939 2.345386 1.333447 0.000000 21 C 2.638996 3.742993 4.083563 3.662196 2.647697 22 C 3.118519 4.179442 4.711545 4.633943 3.879995 23 C 4.785097 5.670592 6.419869 6.697467 6.157715 24 C 4.861991 5.630190 6.080587 6.236733 5.774406 25 C 6.107224 6.701650 6.966504 7.141311 6.828249 26 C 7.154970 7.721466 8.096279 8.395801 8.118194 27 C 8.359940 8.825164 9.067453 9.361549 9.174512 28 C 8.658022 9.038341 9.058736 9.245201 9.130460 29 C 7.822430 8.191392 8.070366 8.128017 8.011293 30 C 6.521027 6.991050 6.966532 7.000632 6.782298 31 C 10.017490 10.326114 10.263182 10.451471 10.406027 32 H 5.663716 6.312863 7.000924 6.629888 5.798578 33 H 5.513538 6.102961 5.986125 4.898994 3.914084 34 H 1.081342 2.108004 3.394889 3.853743 3.427200 35 H 3.307615 2.181854 1.088657 2.160202 3.324109 36 H 3.477843 4.397166 4.403687 3.725834 2.718625 37 H 5.620926 6.456257 7.292675 7.671448 7.171158 38 H 7.190097 7.817201 8.373517 8.754007 8.426264 39 H 9.207057 9.664482 9.977484 10.338895 10.161273 40 H 8.326482 8.617348 8.319672 8.282265 8.231955 41 H 5.995432 6.454849 6.287424 6.171971 5.937151 42 H 4.304652 5.236401 5.258222 4.251644 2.951457 43 H 4.680548 5.870343 6.284348 5.535389 4.205932 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615455 2.219636 1.365237 0.000000 25 C 4.864288 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727184 3.023624 2.507569 1.399437 27 C 7.283179 5.975518 4.405997 3.776837 2.419854 28 C 7.447338 6.306966 5.211372 4.269111 2.794649 29 C 6.478527 5.512634 4.953627 3.762258 2.420058 30 C 5.120031 4.128586 3.772887 2.484439 1.398628 31 C 8.822948 7.722898 6.621439 5.702782 4.228332 32 H 6.331520 7.342505 9.050892 9.478834 10.911696 33 H 5.010686 6.458483 8.786997 8.609262 9.786037 34 H 2.952384 3.073162 4.322029 4.697039 6.031754 35 H 4.930180 5.374206 6.847948 6.425672 7.132377 36 H 1.084756 2.125569 4.475304 3.907860 4.939761 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228584 6.869501 5.064282 4.650164 3.402000 40 H 6.932064 6.144216 5.894671 4.629253 3.402384 41 H 4.457883 3.726133 4.039134 2.673900 2.143534 42 H 2.759947 4.148506 6.475226 6.207035 7.351431 43 H 3.058081 4.073735 6.035763 6.087754 7.361581 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421101 1.397462 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433683 2.452539 3.717616 32 H 11.926157 13.247698 13.643730 12.776349 11.401925 33 H 11.074113 12.194463 12.175065 11.023367 9.775622 34 H 6.937146 8.214115 8.682683 7.986770 6.666623 35 H 8.197556 9.055950 8.980092 8.023862 7.046011 36 H 6.270656 7.329709 7.304788 6.205605 4.916453 37 H 2.911666 4.247241 5.289120 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155259 3.402931 3.867033 40 H 3.867358 3.403056 2.154160 1.083851 2.145714 41 H 3.387016 3.865789 3.390332 2.143751 1.082517 42 H 8.631894 9.740243 9.747614 8.640820 7.374799 43 H 8.487642 9.693510 9.917354 8.980530 7.666653 31 32 33 34 35 31 C 0.000000 32 H 15.054404 0.000000 33 H 13.461858 4.166399 0.000000 34 H 10.072972 5.610099 6.085655 0.000000 35 H 10.098882 8.022991 6.978753 4.187788 0.000000 36 H 8.618859 6.900892 4.882263 3.961427 5.184886 37 H 6.628396 9.737024 9.759626 5.032253 7.665599 38 H 4.579111 11.772885 11.295694 6.812654 8.525509 39 H 2.673606 14.052533 13.176723 8.981626 9.940935 40 H 2.673769 13.255210 11.196412 8.610036 8.217677 41 H 4.593547 10.782944 8.885398 6.287642 6.416767 42 H 11.050150 5.198662 2.576493 4.789631 6.248940 43 H 11.272798 4.796772 3.545929 4.768899 7.313935 36 37 38 39 40 36 H 0.000000 37 H 5.545748 0.000000 38 H 6.634011 2.243057 0.000000 39 H 8.333279 4.693601 2.450812 0.000000 40 H 6.514217 6.336645 4.950915 4.297954 0.000000 41 H 4.097756 4.789949 4.289930 4.949505 2.475367 42 H 2.495265 7.476720 8.882225 10.717156 8.887342 43 H 3.194469 6.906372 8.551364 10.578053 9.394767 41 42 43 41 H 0.000000 42 H 6.536343 0.000000 43 H 7.010361 1.774698 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): 0.3202125 0.0637648 0.0616383 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 2859.4101544093 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000003 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 3232 3197. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1756 1314. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000001029 0.000000099 -0.000000607 2 9 0.000000731 0.000001993 -0.000000419 3 9 0.000001240 -0.000000042 0.000000635 4 8 -0.000000330 0.000000026 -0.000000142 5 1 -0.000000407 0.000000002 -0.000000308 6 7 0.000000884 -0.000000178 0.000000630 7 7 0.000000082 -0.000000068 0.000000099 8 7 0.000000418 -0.000000481 0.000000552 9 7 -0.000000293 -0.000000227 -0.000000051 10 7 -0.000000460 -0.000000929 -0.000000772 11 6 0.000000424 0.000000225 0.000000050 12 6 0.000000907 -0.000000539 0.000000357 13 6 0.000000167 -0.000000666 0.000000360 14 6 -0.000000120 -0.000000249 0.000000107 15 6 0.000000742 0.000000264 0.000000231 16 6 0.000000148 0.000000920 -0.000000307 17 6 0.000000738 0.000001118 -0.000000172 18 6 0.000001504 0.000001599 -0.000000020 19 6 0.000001460 0.000000421 0.000000596 20 6 0.000001082 0.000000533 0.000000297 21 6 0.000000097 -0.000000093 0.000000112 22 6 -0.000000341 -0.000000280 0.000000000 23 6 -0.000001072 0.000000067 -0.000000618 24 6 -0.000000757 -0.000000071 -0.000000290 25 6 -0.000000675 -0.000000199 -0.000000258 26 6 -0.000001189 -0.000000031 -0.000000546 27 6 -0.000001096 -0.000000077 -0.000000431 28 6 -0.000000739 -0.000000423 -0.000000030 29 6 -0.000000314 -0.000000613 0.000000182 30 6 -0.000000210 -0.000000519 0.000000033 31 6 -0.000000812 -0.000000142 0.000000483 32 1 0.000000168 0.000000296 -0.000000047 33 1 0.000001233 -0.000000668 0.000000857 34 1 -0.000000116 0.000000919 -0.000000462 35 1 0.000001502 0.000001555 0.000000125 36 1 0.000000306 -0.000000510 0.000000488 37 1 -0.000001553 0.000000166 -0.000000786 38 1 -0.000001569 -0.000000007 -0.000000793 39 1 -0.000001528 -0.000000092 -0.000000649 40 1 0.000000140 -0.000000666 0.000000363 41 1 0.000000128 -0.000000515 0.000000182 42 1 0.000000590 -0.000000837 0.000000628 43 1 -0.000000081 -0.000001081 0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001993 RMS 0.000000665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000800 RMS 0.000000078 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 25 26 28 39 50 103 DE= -1.41D-11 DEPred=-2.15D-11 R= 6.57D-01 Trust test= 6.57D-01 RLast= 6.49D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 -1 0 0 -1 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 1 Eigenvalues --- 0.00000 0.00075 0.00225 0.00313 0.00641 Eigenvalues --- 0.00956 0.01274 0.01459 0.01624 0.01829 Eigenvalues --- 0.01874 0.01892 0.02005 0.02020 0.02064 Eigenvalues --- 0.02120 0.02158 0.02170 0.02187 0.02212 Eigenvalues --- 0.02225 0.02234 0.02241 0.02340 0.02343 Eigenvalues --- 0.02483 0.02526 0.02543 0.02648 0.02697 Eigenvalues --- 0.02857 0.03592 0.03919 0.04899 0.05226 Eigenvalues --- 0.05617 0.05881 0.06376 0.06746 0.07240 Eigenvalues --- 0.07504 0.08400 0.09069 0.10230 0.11374 Eigenvalues --- 0.13038 0.13371 0.15224 0.15779 0.15909 Eigenvalues --- 0.15950 0.15989 0.16002 0.16017 0.16091 Eigenvalues --- 0.16507 0.17494 0.19015 0.20193 0.21279 Eigenvalues --- 0.21723 0.22238 0.22419 0.22874 0.23424 Eigenvalues --- 0.23915 0.24237 0.24366 0.24735 0.24868 Eigenvalues --- 0.25018 0.25680 0.25833 0.26647 0.27983 Eigenvalues --- 0.28261 0.29468 0.30492 0.31690 0.31917 Eigenvalues --- 0.32889 0.33509 0.34374 0.34895 0.34971 Eigenvalues --- 0.35144 0.35332 0.35371 0.35424 0.35475 Eigenvalues --- 0.35505 0.35587 0.35681 0.35839 0.35872 Eigenvalues --- 0.36004 0.36140 0.36450 0.39171 0.40324 Eigenvalues --- 0.42287 0.42765 0.43936 0.46038 0.46285 Eigenvalues --- 0.46613 0.47297 0.47836 0.48478 0.49418 Eigenvalues --- 0.50492 0.51061 0.51940 0.53164 0.53491 Eigenvalues --- 0.54216 0.55818 0.57054 0.58947 0.60042 Eigenvalues --- 0.64763 0.66143 1.23728 Eigenvalue 1 is 3.32D-06 Eigenvector: D24 D25 D23 D57 D53 1 0.29698 0.29146 0.27129 0.26802 0.24475 D58 D51 D54 D52 D47 1 0.20978 -0.19521 0.18652 -0.18027 -0.17563 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-4.57763257D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44186 0.14933 0.40881 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000732 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.24083 0.00000 0.00000 0.00000 0.00000 3.24083 R3 2.54102 -0.00000 -0.00000 -0.00000 -0.00000 2.54101 R4 2.55794 -0.00000 -0.00000 -0.00000 -0.00000 2.55794 R5 1.85483 0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60610 0.00000 0.00000 -0.00000 0.00000 2.60610 R7 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R8 2.49690 -0.00000 -0.00000 -0.00000 -0.00000 2.49689 R9 2.56053 -0.00000 -0.00000 0.00000 -0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53144 0.00000 -0.00000 0.00000 0.00000 2.53144 R12 2.74701 -0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 -0.00000 -0.00000 0.00000 0.00000 2.45495 R14 2.60338 -0.00000 -0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 -0.00000 -0.00000 0.00000 -0.00000 2.86524 R19 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96306 0.00000 -0.00000 -0.00000 -0.00000 2.96306 R22 2.77293 0.00000 0.00000 0.00000 0.00000 2.77293 R23 2.79377 0.00000 0.00000 0.00000 0.00000 2.79377 R24 2.77556 0.00000 0.00000 0.00000 0.00000 2.77556 R25 2.98648 -0.00000 -0.00000 -0.00000 -0.00000 2.98648 R26 2.54024 -0.00000 -0.00000 -0.00000 -0.00000 2.54024 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73281 0.00000 0.00000 0.00000 0.00000 2.73281 R29 2.54925 -0.00000 -0.00000 -0.00000 -0.00000 2.54925 R30 2.05726 0.00000 0.00000 -0.00000 -0.00000 2.05726 R31 2.51985 -0.00000 -0.00000 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0.00025 D91 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D92 -3.14133 -0.00000 -0.00000 -0.00000 -0.00000 -3.14133 D93 -3.14144 0.00000 0.00000 -0.00000 0.00000 -3.14144 D94 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D100 -0.00026 -0.00000 0.00000 0.00000 0.00000 -0.00026 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D104 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D105 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 0.00000 0.00000 -0.00000 0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-6.128794D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733004 5.276208 7.319071 2 9 0 -1.124205 7.878448 3.771808 3 9 0 3.834171 9.718469 3.960929 4 8 0 3.139130 5.677424 4.877603 5 1 0 3.376310 5.429707 3.957933 6 7 0 5.318599 7.406520 0.969540 7 7 0 4.495078 6.001967 2.519033 8 7 0 4.997051 7.113088 3.110124 9 7 0 2.016969 7.547538 8.471806 10 7 0 -0.448159 9.374186 15.437708 11 6 0 4.708238 6.228163 1.237129 12 6 0 5.478254 7.936418 2.169353 13 6 0 4.934063 7.260074 4.554956 14 6 0 3.530430 6.987298 5.059258 15 6 0 2.380820 8.044521 4.920502 16 6 0 1.044595 7.520286 4.566457 17 6 0 0.090871 8.347854 4.105460 18 6 0 0.283486 9.778384 4.193807 19 6 0 1.558958 10.217544 4.182595 20 6 0 2.589616 9.395879 4.384317 21 6 0 3.039594 7.615147 6.291359 22 6 0 2.290491 6.927905 7.363243 23 6 0 1.090017 5.482127 8.895553 24 6 0 1.333204 6.743665 9.357344 25 6 0 0.942605 7.293537 10.668629 26 6 0 0.246686 6.522413 11.606439 27 6 0 -0.113137 7.052102 12.832609 28 6 0 0.221089 8.374177 13.142836 29 6 0 0.916027 9.154788 12.215147 30 6 0 1.270722 8.614342 10.991083 31 6 0 -0.149298 8.927529 14.412505 32 1 0 4.413378 5.519016 0.476971 33 1 0 5.925088 8.892306 2.399085 34 1 0 0.837681 6.466703 4.694722 35 1 0 -0.579308 10.398618 4.430597 36 1 0 3.646655 8.420304 6.691228 37 1 0 0.580433 4.667282 9.387227 38 1 0 -0.020167 5.496149 11.383114 39 1 0 -0.652041 6.446635 13.551937 40 1 0 1.174893 10.179374 12.455864 41 1 0 1.808960 9.212631 10.267071 42 1 0 5.278744 8.256686 4.810836 43 1 0 5.595404 6.522587 5.016211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245796 0.000000 3 F 5.951949 5.292158 0.000000 4 O 2.845862 4.923751 4.201597 0.000000 5 H 3.744498 5.126949 4.313134 0.981535 0.000000 6 N 7.596793 7.041672 4.061655 4.797167 4.075631 7 N 5.585351 6.055326 4.040823 2.739850 1.910382 8 N 5.634125 6.204304 2.977276 2.938875 2.485831 9 N 2.562884 5.662726 5.325708 4.204148 5.167984 10 N 9.352174 11.780811 12.254523 11.749490 12.726771 11 C 6.837269 6.570040 4.512795 4.002307 3.132785 12 C 6.900957 6.794386 3.014707 4.231923 3.728376 13 C 4.671492 6.139896 2.757959 2.414678 2.476545 14 C 3.356386 4.910937 2.959371 1.379088 1.913834 15 C 3.719725 3.692192 2.415597 2.485965 2.958849 16 C 3.617551 2.337401 3.602833 2.807139 3.190253 17 C 4.739083 1.344647 3.988956 4.125444 4.396755 18 C 5.669036 2.401964 3.558818 5.043823 5.341553 19 C 5.855303 3.583222 2.339830 4.857228 5.126073 20 C 5.130132 4.058354 1.353602 3.791069 4.065859 21 C 2.869496 4.873879 3.238243 2.400704 3.214716 22 C 1.743802 5.045998 4.663253 2.909003 3.875530 23 C 1.714972 6.074364 7.058858 4.514523 5.441504 24 C 2.543193 6.206836 6.650232 4.946344 5.920676 25 C 3.989221 7.223570 7.696407 6.400978 7.377684 26 C 4.705708 8.068434 9.029875 7.372752 8.335958 27 C 6.079567 9.154411 10.069630 8.703396 9.673070 28 C 6.767535 9.480070 9.958357 9.170687 10.148288 29 C 6.299396 8.779611 8.772993 8.418657 9.386735 30 C 4.984026 7.641673 7.563956 7.034989 8.002537 31 C 8.197073 10.736641 11.212896 10.596759 11.574228 32 H 7.352394 6.862048 5.487154 4.584143 3.633261 33 H 7.406483 7.252917 2.737487 4.923421 4.573387 34 H 3.017630 2.587236 4.482341 2.439893 2.839517 35 H 6.318952 2.661236 4.490209 6.026298 6.368705 36 H 3.733843 5.619407 3.029014 3.327192 4.060500 37 H 2.444684 6.689568 8.096049 5.282426 6.154304 38 H 4.431526 8.051474 9.368710 7.234341 8.165401 39 H 6.775467 9.895653 11.082347 9.497828 10.454983 40 H 7.123143 9.273239 8.913367 9.030826 9.981002 41 H 4.918526 7.250652 6.642649 6.581292 7.521458 42 H 5.267520 6.497723 2.223948 3.351865 3.512622 43 H 4.666343 6.967069 3.798582 2.601307 2.690487 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197843 6.630634 6.149574 0.000000 10 N 15.698888 14.237262 13.665000 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830978 15.431861 12 C 1.321300 2.197955 1.339581 7.200876 14.602698 13 C 3.608950 2.433212 1.453655 4.892217 12.323639 14 C 4.483200 2.890357 2.442524 3.774906 11.368317 15 C 4.964643 3.795940 3.315072 3.604322 10.971908 16 C 5.587294 4.289880 4.231858 4.024674 11.128762 17 C 6.168407 5.236122 5.156156 4.838939 11.391390 18 C 6.432262 5.899466 5.522306 5.126687 11.274928 19 C 5.688627 5.399937 4.754821 5.073069 11.463740 20 C 4.802665 4.316098 3.553934 4.522373 11.463246 21 C 5.793025 4.353300 3.768813 2.409291 9.945570 22 C 7.090694 5.402216 5.044679 1.299104 8.870258 23 C 9.187266 7.247391 7.169110 2.303199 7.766203 24 C 9.310102 7.570341 7.251759 1.377652 6.860300 25 C 10.641165 8.983548 8.579166 2.458619 5.385856 26 C 11.817341 10.044931 9.752038 3.743088 4.826390 27 C 13.052271 11.344967 10.983827 4.878465 3.505831 28 C 13.232917 11.694423 11.182820 5.072183 2.591206 29 C 12.202571 10.805763 10.184534 4.219944 3.506286 30 C 10.875452 9.433801 8.845836 2.835792 4.827462 31 C 14.591938 13.099000 12.550734 6.472171 1.157524 32 H 2.150516 2.099985 3.132928 8.589241 16.196313 33 H 2.149183 3.226976 2.128954 7.345728 14.520888 34 H 5.902445 4.280906 4.497680 4.101864 11.203508 35 H 7.464373 6.980975 6.605614 5.585757 11.055458 36 H 6.046558 4.896466 4.044340 2.566720 9.704551 37 H 10.040473 8.017351 8.055465 3.346268 7.734421 38 H 11.857253 9.960684 9.809655 4.102906 5.626907 39 H 13.960180 12.182591 11.890663 5.843230 3.488302 40 H 12.521767 11.278961 10.552434 4.848543 3.489129 41 H 10.100678 8.806571 8.111344 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954268 12.123392 43 H 4.151325 2.778067 2.083239 5.079061 12.379979 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481926 2.538638 0.000000 14 C 4.070895 3.611979 1.516217 0.000000 15 C 4.720515 4.144225 2.695929 1.567985 0.000000 16 C 5.116277 5.057331 3.898180 2.589653 1.478399 17 C 5.834423 5.739485 4.984157 3.819870 2.449524 18 C 6.397221 5.871700 5.300961 4.368273 2.816590 19 C 5.874427 4.961608 4.502956 3.884549 2.437620 20 C 4.942446 3.921775 3.176038 2.672440 1.468761 21 C 5.500303 4.800125 2.594260 1.467373 1.580378 22 C 6.623021 6.177007 3.871083 2.617121 2.687373 23 C 8.502914 8.397733 6.064533 4.789396 4.902353 24 C 8.808773 8.382798 6.024599 4.833291 4.740812 25 C 10.211180 9.655210 7.301360 6.185116 5.972722 26 C 11.292237 10.882430 8.499357 7.339255 7.181441 27 C 12.584899 12.072725 9.697269 8.585148 8.355008 28 C 12.902935 12.175661 9.859261 8.844173 8.507637 29 C 11.977599 11.100284 8.855116 7.920850 7.522643 30 C 10.613670 9.797235 7.528469 6.552870 6.197498 31 C 14.299397 13.510973 11.215714 10.236607 9.863028 32 H 1.080589 3.137188 4.464567 4.892117 5.500403 33 H 3.150956 1.079889 2.879946 4.054622 4.431492 34 H 5.195485 5.483836 4.174844 2.766731 2.218504 35 H 7.453125 6.918793 6.345328 5.377942 3.813678 36 H 5.973243 4.902678 2.750857 2.174934 2.208851 37 H 9.268183 9.315235 7.001965 5.728549 5.882072 38 H 11.217605 11.003678 8.618560 7.404149 7.350122 39 H 13.432603 13.013961 10.621295 9.482140 9.287258 40 H 12.407925 11.373745 9.223775 8.393312 7.924238 41 H 9.942471 8.981396 6.797574 5.919196 5.502483 42 H 4.148706 2.668296 1.085134 2.174779 2.907750 43 H 3.892969 3.180761 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446140 0.000000 19 C 2.772565 2.378439 1.349006 0.000000 20 C 2.436825 2.723939 2.345387 1.333447 0.000000 21 C 2.638997 3.742991 4.083559 3.662190 2.647697 22 C 3.118522 4.179442 4.711542 4.633938 3.879997 23 C 4.785104 5.670597 6.419870 6.697466 6.157719 24 C 4.861999 5.630195 6.080588 6.236732 5.774410 25 C 6.107234 6.701658 6.966507 7.141312 6.828255 26 C 7.154981 7.721476 8.096284 8.395803 8.118201 27 C 8.359953 8.825176 9.067460 9.361553 9.174520 28 C 8.658034 9.038352 9.058742 9.245205 9.130468 29 C 7.822440 8.191400 8.070370 8.128019 8.011300 30 C 6.521036 6.991057 6.966534 7.000632 6.782304 31 C 10.017503 10.326126 10.263189 10.451475 10.406035 32 H 5.663716 6.312870 7.000935 6.629897 5.798580 33 H 5.513542 6.102969 5.986137 4.899005 3.914090 34 H 1.081342 2.108004 3.394889 3.853741 3.427200 35 H 3.307615 2.181855 1.088657 2.160202 3.324110 36 H 3.477844 4.397163 4.403680 3.725827 2.718624 37 H 5.620934 6.456264 7.292678 7.671448 7.171162 38 H 7.190108 7.817211 8.373522 8.754009 8.426270 39 H 9.207070 9.664495 9.977493 10.338899 10.161281 40 H 8.326492 8.617356 8.319675 8.282267 8.231961 41 H 5.995439 6.454853 6.287424 6.171969 5.937155 42 H 4.304651 5.236401 5.258222 4.251642 2.951456 43 H 4.680550 5.870345 6.284349 5.535388 4.205932 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365237 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447338 6.306966 5.211373 4.269112 2.794650 29 C 6.478526 5.512634 4.953627 3.762258 2.420057 30 C 5.120030 4.128586 3.772887 2.484439 1.398628 31 C 8.822947 7.722899 6.621440 5.702782 4.228332 32 H 6.331520 7.342504 9.050890 9.478833 10.911695 33 H 5.010689 6.458485 8.786997 8.609264 9.786038 34 H 2.952388 3.073169 4.322041 4.697052 6.031768 35 H 4.930172 5.374198 6.847946 6.425669 7.132376 36 H 1.084756 2.125568 4.475302 3.907857 4.939758 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228584 6.869501 5.064283 4.650165 3.402000 40 H 6.932063 6.144216 5.894671 4.629253 3.402384 41 H 4.457882 3.726132 4.039134 2.673899 2.143534 42 H 2.759948 4.148506 6.475224 6.207033 7.351428 43 H 3.058080 4.073732 6.035757 6.087747 7.361572 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433683 2.452539 3.717616 32 H 11.926156 13.247697 13.643730 12.776348 11.401925 33 H 11.074114 12.194463 12.175066 11.023368 9.775624 34 H 6.937162 8.214132 8.682699 7.986784 6.666636 35 H 8.197557 9.055954 8.980095 8.023861 7.046008 36 H 6.270652 7.329705 7.304784 6.205600 4.916448 37 H 2.911666 4.247242 5.289121 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631891 9.740239 9.747610 8.640816 7.374796 43 H 8.487632 9.693498 9.917342 8.980520 7.666643 31 32 33 34 35 31 C 0.000000 32 H 15.054404 0.000000 33 H 13.461859 4.166399 0.000000 34 H 10.072989 5.610093 6.085656 0.000000 35 H 10.098886 8.023004 6.978766 4.187789 0.000000 36 H 8.618855 6.900893 4.882267 3.961430 5.184876 37 H 6.628396 9.737021 9.759626 5.032266 7.665599 38 H 4.579111 11.772884 11.295694 6.812669 8.525510 39 H 2.673605 14.052533 13.176723 8.981644 9.940941 40 H 2.673769 13.255210 11.196414 8.610050 8.217676 41 H 4.593547 10.782943 8.885400 6.287653 6.416761 42 H 11.050146 5.198662 2.576493 4.789631 6.248938 43 H 11.272786 4.796774 3.545928 4.768900 7.313934 36 37 38 39 40 36 H 0.000000 37 H 5.545746 0.000000 38 H 6.634008 2.243057 0.000000 39 H 8.333276 4.693602 2.450813 0.000000 40 H 6.514212 6.336645 4.950915 4.297953 0.000000 41 H 4.097751 4.789948 4.289929 4.949505 2.475368 42 H 2.495268 7.476718 8.882222 10.717152 8.887338 43 H 3.194470 6.906365 8.551355 10.578041 9.394756 41 42 43 41 H 0.000000 42 H 6.536340 0.000000 43 H 7.010352 1.774698 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): 0.3202119 0.0637648 0.0616382 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 2859.4097579603 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000010 0.000005 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2670. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3308 319. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2670. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2225 2132. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 A.U. after 2 cycles NFock= 2 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 -0.000000989 0.000000098 -0.000000491 2 9 0.000000519 0.000001842 -0.000000472 3 9 0.000001421 -0.000000097 0.000000700 4 8 -0.000000443 0.000000042 -0.000000250 5 1 -0.000000411 0.000000046 -0.000000215 6 7 0.000000790 -0.000000128 0.000000515 7 7 -0.000000003 -0.000000248 0.000000005 8 7 0.000000479 -0.000000358 0.000000388 9 7 -0.000000218 -0.000000273 -0.000000060 10 7 -0.000000673 -0.000000508 -0.000000057 11 6 0.000000396 0.000000120 0.000000164 12 6 0.000000948 -0.000000410 0.000000446 13 6 0.000000153 -0.000000668 0.000000524 14 6 0.000000060 -0.000000121 0.000000203 15 6 0.000000497 0.000000209 0.000000025 16 6 0.000000377 0.000000903 -0.000000153 17 6 0.000000859 0.000001584 -0.000000158 18 6 0.000001339 0.000001088 0.000000165 19 6 0.000001391 0.000000981 0.000000276 20 6 0.000001048 0.000000165 0.000000503 21 6 0.000000185 -0.000000334 0.000000125 22 6 -0.000000298 -0.000000090 -0.000000129 23 6 -0.000001196 0.000000054 -0.000000607 24 6 -0.000000738 -0.000000099 -0.000000255 25 6 -0.000000718 -0.000000210 -0.000000259 26 6 -0.000001172 -0.000000146 -0.000000528 27 6 -0.000001203 -0.000000067 -0.000000408 28 6 -0.000000711 -0.000000391 -0.000000125 29 6 -0.000000248 -0.000000522 0.000000210 30 6 -0.000000237 -0.000000452 0.000000050 31 6 -0.000000617 -0.000000620 -0.000000278 32 1 0.000000191 0.000000333 -0.000000012 33 1 0.000001243 -0.000000653 0.000000884 34 1 -0.000000096 0.000000961 -0.000000403 35 1 0.000001563 0.000001557 0.000000050 36 1 0.000000368 -0.000000570 0.000000371 37 1 -0.000001600 0.000000150 -0.000000813 38 1 -0.000001560 0.000000015 -0.000000747 39 1 -0.000001534 -0.000000133 -0.000000700 40 1 0.000000169 -0.000000681 0.000000318 41 1 0.000000149 -0.000000491 0.000000257 42 1 0.000000609 -0.000000847 0.000000614 43 1 -0.000000089 -0.000001031 0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001842 RMS 0.000000656 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 0.000000059 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 25 26 28 39 104 DE= -1.41D-11 DEPred=-6.13D-12 R= 2.30D+00 Trust test= 2.30D+00 RLast= 3.57D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 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 --- 0.00001 0.00080 0.00180 0.00288 0.00709 Eigenvalues --- 0.00928 0.01300 0.01525 0.01649 0.01823 Eigenvalues --- 0.01870 0.01952 0.01983 0.02008 0.02069 Eigenvalues --- 0.02119 0.02126 0.02170 0.02185 0.02212 Eigenvalues --- 0.02219 0.02235 0.02246 0.02314 0.02352 Eigenvalues --- 0.02503 0.02528 0.02562 0.02588 0.02669 Eigenvalues --- 0.02965 0.03542 0.03716 0.04950 0.05339 Eigenvalues --- 0.05516 0.05884 0.06222 0.06735 0.07226 Eigenvalues --- 0.07485 0.08513 0.09161 0.09954 0.12119 Eigenvalues --- 0.13029 0.13628 0.15383 0.15831 0.15913 Eigenvalues --- 0.15961 0.15992 0.16002 0.16017 0.16059 Eigenvalues --- 0.16493 0.17654 0.18854 0.20180 0.21416 Eigenvalues --- 0.21838 0.22067 0.22677 0.22857 0.23589 Eigenvalues --- 0.23963 0.24194 0.24393 0.24543 0.24784 Eigenvalues --- 0.24996 0.25627 0.25804 0.26611 0.27486 Eigenvalues --- 0.28634 0.29452 0.30539 0.31433 0.32007 Eigenvalues --- 0.32288 0.33075 0.34382 0.34937 0.35061 Eigenvalues --- 0.35151 0.35317 0.35387 0.35409 0.35474 Eigenvalues --- 0.35493 0.35579 0.35647 0.35831 0.35871 Eigenvalues --- 0.36011 0.36144 0.36338 0.40069 0.42174 Eigenvalues --- 0.42368 0.42739 0.42984 0.46018 0.46214 Eigenvalues --- 0.46764 0.47522 0.47849 0.48482 0.49281 Eigenvalues --- 0.50508 0.51065 0.51908 0.53356 0.53414 Eigenvalues --- 0.54158 0.55696 0.56737 0.59021 0.59351 Eigenvalues --- 0.64794 0.65809 1.26509 Eigenvalue 1 is 8.15D-06 Eigenvector: D57 D77 D53 D75 D79 1 -0.25613 0.24979 -0.24757 0.24151 0.23042 D58 D54 D78 D76 D51 1 -0.22510 -0.21654 0.21078 0.20250 0.19542 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-7.03412944D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34250 0.48574 0.17176 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001382 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 -0.00000 0.00000 3.29531 R2 3.24083 0.00000 -0.00000 0.00000 0.00000 3.24083 R3 2.54101 0.00000 0.00000 -0.00000 0.00000 2.54101 R4 2.55794 0.00000 0.00000 -0.00000 0.00000 2.55794 R5 1.85483 0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60610 -0.00000 -0.00000 -0.00000 -0.00000 2.60610 R7 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49689 -0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56053 0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 0.00000 0.00000 2.49263 R11 2.53144 0.00000 -0.00000 0.00000 0.00000 2.53144 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 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0.00000 0.00000 0.00026 D91 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00010 D92 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D95 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.14151 -0.00000 -0.00000 0.00000 0.00000 -3.14151 D97 -0.00023 -0.00000 -0.00000 0.00000 0.00000 -0.00023 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14120 0.00000 -0.00000 0.00000 0.00000 3.14120 D100 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14158 0.00000 -0.00000 0.00000 0.00000 3.14158 D104 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 0.00000 0.00000 -0.00000 0.00000 0.00013 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 -0.00000 -0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 -0.00000 0.00000 0.00000 3.14148 D112 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.603476D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733025 5.276199 7.319078 2 9 0 -1.124205 7.878454 3.771834 3 9 0 3.834175 9.718469 3.960935 4 8 0 3.139134 5.677421 4.877601 5 1 0 3.376308 5.429706 3.957929 6 7 0 5.318584 7.406525 0.969531 7 7 0 4.495067 6.001970 2.519024 8 7 0 4.997047 7.113087 3.110116 9 7 0 2.016979 7.547533 8.471807 10 7 0 -0.448192 9.374199 15.437689 11 6 0 4.708220 6.228170 1.237120 12 6 0 5.478247 7.936418 2.169345 13 6 0 4.934067 7.260069 4.554948 14 6 0 3.530436 6.987294 5.059257 15 6 0 2.380827 8.044519 4.920508 16 6 0 1.044600 7.520287 4.566470 17 6 0 0.090874 8.347857 4.105480 18 6 0 0.283491 9.778387 4.193828 19 6 0 1.558964 10.217546 4.182612 20 6 0 2.589622 9.395879 4.384327 21 6 0 3.039607 7.615140 6.291361 22 6 0 2.290505 6.927898 7.363247 23 6 0 1.090035 5.482119 8.895558 24 6 0 1.333215 6.743660 9.357346 25 6 0 0.942608 7.293536 10.668627 26 6 0 0.246686 6.522413 11.606436 27 6 0 -0.113145 7.052106 12.832603 28 6 0 0.221075 8.374183 13.142826 29 6 0 0.916016 9.154792 12.215138 30 6 0 1.270720 8.614342 10.991079 31 6 0 -0.149322 8.927539 14.412490 32 1 0 4.413353 5.519026 0.476961 33 1 0 5.925086 8.892304 2.399077 34 1 0 0.837684 6.466704 4.694734 35 1 0 -0.579300 10.398622 4.430624 36 1 0 3.646670 8.420296 6.691230 37 1 0 0.580453 4.667273 9.387233 38 1 0 -0.020163 5.496147 11.383113 39 1 0 -0.652053 6.446640 13.551929 40 1 0 1.174878 10.179379 12.455853 41 1 0 1.808960 9.212629 10.267068 42 1 0 5.278750 8.256681 4.810829 43 1 0 5.595410 6.522581 5.016198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245802 0.000000 3 F 5.951951 5.292159 0.000000 4 O 2.845862 4.923751 4.201598 0.000000 5 H 3.744498 5.126950 4.313136 0.981535 0.000000 6 N 7.596793 7.041672 4.061657 4.797167 4.075631 7 N 5.585350 6.055323 4.040822 2.739849 1.910380 8 N 5.634125 6.204304 2.977277 2.938875 2.485831 9 N 2.562884 5.662711 5.325704 4.204149 5.167985 10 N 9.352175 11.780765 12.254512 11.749491 12.726772 11 C 6.837269 6.570038 4.512795 4.002307 3.132784 12 C 6.900957 6.794388 3.014710 4.231923 3.728376 13 C 4.671490 6.139896 2.757960 2.414677 2.476545 14 C 3.356385 4.910937 2.959372 1.379088 1.913834 15 C 3.719728 3.692191 2.415597 2.485965 2.958849 16 C 3.617556 2.337401 3.602833 2.807139 3.190253 17 C 4.739088 1.344647 3.988956 4.125444 4.396755 18 C 5.669041 2.401964 3.558818 5.043824 5.341553 19 C 5.855307 3.583223 2.339830 4.857230 5.126074 20 C 5.130135 4.058354 1.353602 3.791070 4.065860 21 C 2.869495 4.873878 3.238243 2.400704 3.214716 22 C 1.743802 5.045993 4.663252 2.909003 3.875531 23 C 1.714972 6.074358 7.058857 4.514524 5.441504 24 C 2.543193 6.206820 6.650228 4.946345 5.920677 25 C 3.989222 7.223545 7.696401 6.400979 7.377685 26 C 4.705709 8.068407 9.029869 7.372753 8.335959 27 C 6.079568 9.154377 10.069623 8.703398 9.673071 28 C 6.767536 9.480032 9.958349 9.170689 10.148289 29 C 6.299396 8.779574 8.772984 8.418659 9.386736 30 C 4.984026 7.641642 7.563948 7.034990 8.002537 31 C 8.197074 10.736598 11.212886 10.596760 11.574228 32 H 7.352393 6.862043 5.487153 4.584141 3.633259 33 H 7.406484 7.252921 2.737492 4.923422 4.573388 34 H 3.017635 2.587236 4.482342 2.439893 2.839517 35 H 6.318958 2.661235 4.490209 6.026299 6.368705 36 H 3.733842 5.619405 3.029013 3.327192 4.060500 37 H 2.444684 6.689563 8.096048 5.282426 6.154304 38 H 4.431527 8.051451 9.368706 7.234342 8.165403 39 H 6.775468 9.895619 11.082340 9.497829 10.454984 40 H 7.123143 9.273199 8.913356 9.030827 9.981002 41 H 4.918526 7.250624 6.642640 6.581293 7.521458 42 H 5.267519 6.497723 2.223947 3.351865 3.512622 43 H 4.666341 6.967070 3.798583 2.601307 2.690487 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197842 6.630634 6.149576 0.000000 10 N 15.698887 14.237262 13.665004 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830977 15.431859 12 C 1.321300 2.197955 1.339581 7.200878 14.602700 13 C 3.608950 2.433212 1.453655 4.892220 12.323648 14 C 4.483200 2.890356 2.442524 3.774906 11.368318 15 C 4.964642 3.795937 3.315071 3.604317 10.971896 16 C 5.587294 4.289877 4.231858 4.024664 11.128738 17 C 6.168406 5.236119 5.156156 4.838926 11.391353 18 C 6.432261 5.899462 5.522306 5.126674 11.274889 19 C 5.688626 5.399935 4.754821 5.073060 11.463711 20 C 4.802665 4.316096 3.553934 4.522366 11.463228 21 C 5.793024 4.353298 3.768813 2.409291 9.945569 22 C 7.090694 5.402215 5.044679 1.299104 8.870258 23 C 9.187266 7.247390 7.169110 2.303199 7.766203 24 C 9.310102 7.570340 7.251761 1.377652 6.860300 25 C 10.641165 8.983548 8.579169 2.458619 5.385856 26 C 11.817341 10.044932 9.752040 3.743088 4.826390 27 C 13.052270 11.344968 10.983831 4.878465 3.505831 28 C 13.232916 11.694424 11.182824 5.072183 2.591206 29 C 12.202570 10.805763 10.184538 4.219944 3.506286 30 C 10.875451 9.433801 8.845838 2.835791 4.827462 31 C 14.591937 13.099001 12.550738 6.472171 1.157524 32 H 2.150516 2.099984 3.132927 8.589238 16.196307 33 H 2.149183 3.226976 2.128954 7.345731 14.520892 34 H 5.902445 4.280904 4.497680 4.101854 11.203486 35 H 7.464372 6.980971 6.605613 5.585744 11.055411 36 H 6.046558 4.896465 4.044341 2.566722 9.704555 37 H 10.040473 8.017351 8.055465 3.346268 7.734422 38 H 11.857253 9.960684 9.809658 4.102906 5.626907 39 H 13.960180 12.182592 11.890666 5.843230 3.488302 40 H 12.521765 11.278961 10.552437 4.848543 3.489129 41 H 10.100676 8.806570 8.111346 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954271 12.123402 43 H 4.151325 2.778069 2.083239 5.079068 12.379997 11 12 13 14 15 11 C 0.000000 12 C 2.092868 0.000000 13 C 3.481926 2.538638 0.000000 14 C 4.070894 3.611980 1.516217 0.000000 15 C 4.720512 4.144225 2.695928 1.567985 0.000000 16 C 5.116273 5.057332 3.898179 2.589652 1.478399 17 C 5.834419 5.739486 4.984157 3.819870 2.449524 18 C 6.397217 5.871701 5.300961 4.368273 2.816590 19 C 5.874424 4.961610 4.502957 3.884550 2.437621 20 C 4.942444 3.921776 3.176038 2.672441 1.468761 21 C 5.500301 4.800126 2.594260 1.467373 1.580378 22 C 6.623020 6.177008 3.871084 2.617121 2.687372 23 C 8.502913 8.397733 6.064534 4.789395 4.902352 24 C 8.808772 8.382799 6.024603 4.833291 4.740807 25 C 10.211178 9.655212 7.301365 6.185117 5.972714 26 C 11.292236 10.882433 8.499362 7.339256 7.181434 27 C 12.584898 12.072727 9.697276 8.585149 8.355000 28 C 12.902933 12.175664 9.859269 8.844174 8.507627 29 C 11.977596 11.100286 8.855123 7.920850 7.522632 30 C 10.613667 9.797237 7.528475 6.552870 6.197488 31 C 14.299395 13.510976 11.215723 10.236608 9.863017 32 H 1.080589 3.137188 4.464567 4.892115 5.500399 33 H 3.150955 1.079889 2.879946 4.054623 4.431493 34 H 5.195483 5.483837 4.174844 2.766731 2.218504 35 H 7.453121 6.918794 6.345328 5.377943 3.813678 36 H 5.973242 4.902679 2.750857 2.174935 2.208851 37 H 9.268182 9.315235 7.001966 5.728549 5.882071 38 H 11.217604 11.003680 8.618565 7.404150 7.350117 39 H 13.432601 13.013963 10.621302 9.482141 9.287249 40 H 12.407922 11.373747 9.223782 8.393312 7.924226 41 H 9.942468 8.981397 6.797580 5.919196 5.502473 42 H 4.148706 2.668297 1.085134 2.174779 2.907749 43 H 3.892970 3.180760 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446140 0.000000 19 C 2.772566 2.378439 1.349006 0.000000 20 C 2.436824 2.723939 2.345387 1.333447 0.000000 21 C 2.638996 3.742990 4.083559 3.662191 2.647697 22 C 3.118519 4.179438 4.711539 4.633936 3.879995 23 C 4.785101 5.670592 6.419866 6.697463 6.157717 24 C 4.861989 5.630182 6.080575 6.236723 5.774404 25 C 6.107220 6.701637 6.966487 7.141296 6.828245 26 C 7.154966 7.721455 8.096263 8.395787 8.118191 27 C 8.359935 8.825149 9.067433 9.361532 9.174507 28 C 8.658014 9.038322 9.058711 9.245180 9.130454 29 C 7.822420 8.191370 8.070339 8.127994 8.011285 30 C 6.521018 6.991031 6.966508 7.000611 6.782291 31 C 10.017481 10.326092 10.263153 10.451448 10.406018 32 H 5.663711 6.312865 7.000929 6.629893 5.798576 33 H 5.513545 6.102972 5.986140 4.899009 3.914094 34 H 1.081342 2.108004 3.394890 3.853741 3.427200 35 H 3.307615 2.181854 1.088656 2.160202 3.324109 36 H 3.477843 4.397162 4.403680 3.725827 2.718624 37 H 5.620932 6.456261 7.292676 7.671446 7.171160 38 H 7.190096 7.817194 8.373506 8.753997 8.426262 39 H 9.207053 9.664469 9.977466 10.338879 10.161269 40 H 8.326470 8.617323 8.319640 8.282239 8.231944 41 H 5.995422 6.454828 6.287398 6.171948 5.937142 42 H 4.304651 5.236400 5.258221 4.251641 2.951455 43 H 4.680550 5.870345 6.284349 5.535388 4.205932 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219635 1.365237 0.000000 25 C 4.864287 3.588322 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023626 2.507569 1.399437 27 C 7.283179 5.975518 4.405999 3.776838 2.419854 28 C 7.447337 6.306966 5.211373 4.269112 2.794650 29 C 6.478526 5.512633 4.953627 3.762258 2.420058 30 C 5.120030 4.128586 3.772887 2.484439 1.398628 31 C 8.822947 7.722898 6.621440 5.702782 4.228332 32 H 6.331518 7.342502 9.050888 9.478830 10.911691 33 H 5.010690 6.458486 8.786998 8.609266 9.786041 34 H 2.952387 3.073166 4.322038 4.697042 6.031754 35 H 4.930173 5.374196 6.847942 6.425655 7.132352 36 H 1.084756 2.125568 4.475302 3.907858 4.939760 37 H 4.931712 3.482991 1.079533 2.208829 2.944551 38 H 6.307001 4.852672 2.724091 2.737089 2.160561 39 H 8.228584 6.869501 5.064283 4.650165 3.402000 40 H 6.932063 6.144216 5.894671 4.629253 3.402384 41 H 4.457881 3.726132 4.039134 2.673899 2.143534 42 H 2.759948 4.148506 6.475225 6.207036 7.351434 43 H 3.058080 4.073735 6.035760 6.087754 7.361582 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783512 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433682 2.452539 3.717616 32 H 11.926152 13.247694 13.643725 12.776343 11.401920 33 H 11.074117 12.194467 12.175070 11.023372 9.775627 34 H 6.937147 8.214115 8.682680 7.986766 6.666620 35 H 8.197532 9.055922 8.980056 8.023823 7.045977 36 H 6.270654 7.329708 7.304787 6.205604 4.916451 37 H 2.911667 4.247243 5.289121 5.314835 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144392 1.083716 2.155258 3.402930 3.867032 40 H 3.867357 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631896 9.740246 9.747618 8.640824 7.374802 43 H 8.487643 9.693512 9.917358 8.980535 7.666655 31 32 33 34 35 31 C 0.000000 32 H 15.054399 0.000000 33 H 13.461864 4.166398 0.000000 34 H 10.072968 5.610090 6.085658 0.000000 35 H 10.098842 8.022998 6.978769 4.187789 0.000000 36 H 8.618858 6.900892 4.882269 3.961429 5.184876 37 H 6.628397 9.737020 9.759627 5.032263 7.665596 38 H 4.579111 11.772882 11.295697 6.812658 8.525491 39 H 2.673605 14.052530 13.176727 8.981627 9.940908 40 H 2.673769 13.255205 11.196418 8.610030 8.217634 41 H 4.593547 10.782938 8.885402 6.287637 6.416731 42 H 11.050155 5.198661 2.576493 4.789631 6.248938 43 H 11.272803 4.796775 3.545927 4.768901 7.313934 36 37 38 39 40 36 H 0.000000 37 H 5.545746 0.000000 38 H 6.634010 2.243058 0.000000 39 H 8.333278 4.693603 2.450813 0.000000 40 H 6.514216 6.336645 4.950914 4.297953 0.000000 41 H 4.097754 4.789948 4.289929 4.949505 2.475368 42 H 2.495268 7.476718 8.882227 10.717159 8.887346 43 H 3.194470 6.906367 8.551365 10.578056 9.394772 41 42 43 41 H 0.000000 42 H 6.536346 0.000000 43 H 7.010363 1.774698 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): 0.3202126 0.0637649 0.0616383 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 2859.4102694907 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000015 -0.000007 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 34. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2227 184. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2670. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 2465 2408. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000001010 0.000000139 -0.000000403 2 9 0.000000602 0.000001896 -0.000000533 3 9 0.000001234 -0.000000214 0.000000701 4 8 -0.000000513 -0.000000064 -0.000000285 5 1 -0.000000416 0.000000104 -0.000000145 6 7 0.000000899 -0.000000179 0.000000476 7 7 0.000000101 0.000000092 -0.000000064 8 7 0.000000401 -0.000000287 0.000000279 9 7 -0.000000201 -0.000000241 -0.000000031 10 7 -0.000000656 -0.000000469 0.000000222 11 6 0.000000286 -0.000000352 0.000000070 12 6 0.000000843 -0.000000257 0.000000948 13 6 0.000000347 -0.000000687 0.000000345 14 6 0.000000181 -0.000000050 0.000000124 15 6 0.000000353 0.000000295 0.000000139 16 6 0.000000453 0.000000947 -0.000000152 17 6 0.000000658 0.000001305 -0.000000223 18 6 0.000001298 0.000001273 0.000000183 19 6 0.000001651 0.000000675 0.000000316 20 6 0.000001256 0.000000386 0.000000384 21 6 0.000000130 -0.000000222 0.000000153 22 6 -0.000000349 -0.000000060 -0.000000208 23 6 -0.000001281 0.000000074 -0.000000544 24 6 -0.000000724 -0.000000259 -0.000000279 25 6 -0.000000770 -0.000000242 -0.000000251 26 6 -0.000001192 -0.000000153 -0.000000513 27 6 -0.000001196 -0.000000323 -0.000000498 28 6 -0.000000621 -0.000000435 -0.000000233 29 6 -0.000000125 -0.000000431 0.000000017 30 6 -0.000000273 -0.000000362 0.000000050 31 6 -0.000000683 -0.000000570 -0.000000297 32 1 0.000000229 0.000000288 -0.000000060 33 1 0.000001245 -0.000000638 0.000000868 34 1 -0.000000099 0.000000916 -0.000000421 35 1 0.000001473 0.000001615 0.000000102 36 1 0.000000393 -0.000000567 0.000000362 37 1 -0.000001578 0.000000168 -0.000000807 38 1 -0.000001565 0.000000037 -0.000000735 39 1 -0.000001515 -0.000000159 -0.000000673 40 1 0.000000181 -0.000000649 0.000000333 41 1 0.000000108 -0.000000483 0.000000290 42 1 0.000000598 -0.000000875 0.000000633 43 1 -0.000000155 -0.000000982 0.000000360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001896 RMS 0.000000657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000308 RMS 0.000000081 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 25 26 28 39 105 DE= 3.55D-11 DEPred=-4.60D-12 R=-7.71D+00 Trust test=-7.71D+00 RLast= 2.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 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 --- 0.00006 0.00085 0.00237 0.00376 0.00388 Eigenvalues --- 0.00766 0.01030 0.01417 0.01631 0.01651 Eigenvalues --- 0.01833 0.01886 0.01990 0.02020 0.02025 Eigenvalues --- 0.02115 0.02141 0.02169 0.02175 0.02194 Eigenvalues --- 0.02216 0.02232 0.02237 0.02256 0.02344 Eigenvalues --- 0.02410 0.02522 0.02549 0.02639 0.02706 Eigenvalues --- 0.03066 0.03319 0.03587 0.04387 0.05259 Eigenvalues --- 0.05373 0.05886 0.06057 0.06753 0.07288 Eigenvalues --- 0.07415 0.08510 0.09124 0.09796 0.11881 Eigenvalues --- 0.12968 0.13455 0.15328 0.15843 0.15921 Eigenvalues --- 0.15966 0.15994 0.16002 0.16017 0.16076 Eigenvalues --- 0.16445 0.17521 0.18949 0.19645 0.20323 Eigenvalues --- 0.21547 0.22015 0.22423 0.22825 0.23255 Eigenvalues --- 0.23785 0.24066 0.24254 0.24448 0.24804 Eigenvalues --- 0.24997 0.25387 0.25801 0.26606 0.28011 Eigenvalues --- 0.29170 0.29439 0.29918 0.31439 0.32124 Eigenvalues --- 0.32192 0.33000 0.34332 0.34946 0.35030 Eigenvalues --- 0.35147 0.35332 0.35350 0.35394 0.35463 Eigenvalues --- 0.35482 0.35556 0.35611 0.35803 0.35869 Eigenvalues --- 0.36012 0.36151 0.36424 0.40164 0.41681 Eigenvalues --- 0.42271 0.42762 0.43526 0.45898 0.46113 Eigenvalues --- 0.46577 0.47206 0.47824 0.48574 0.49197 Eigenvalues --- 0.50305 0.51192 0.51773 0.53153 0.53409 Eigenvalues --- 0.54171 0.55673 0.56776 0.58921 0.59527 Eigenvalues --- 0.64792 0.65626 1.24149 Eigenvalue 1 is 5.95D-05 Eigenvector: D87 D85 D88 D86 D32 1 0.35477 0.34690 0.32872 0.32086 0.16449 D23 D51 D40 D57 D53 1 -0.16035 0.14860 0.14660 -0.14557 -0.14216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-1.11206823D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23445 0.76555 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005711 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 -0.00000 -0.00000 -0.00000 3.29531 R2 3.24083 -0.00000 -0.00000 -0.00000 -0.00000 3.24083 R3 2.54101 0.00000 -0.00000 0.00001 0.00001 2.54102 R4 2.55794 -0.00000 -0.00000 -0.00001 -0.00001 2.55793 R5 1.85483 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60610 0.00000 0.00000 -0.00000 -0.00000 2.60610 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49689 0.00000 0.00000 0.00001 0.00001 2.49690 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 -0.00000 -0.00000 2.49263 R11 2.53144 -0.00000 -0.00000 -0.00001 -0.00001 2.53143 R12 2.74701 -0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60338 0.00000 0.00000 -0.00000 0.00000 2.60338 R15 2.18740 0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 0.00000 -0.00001 -0.00001 2.86523 R19 2.05061 -0.00000 -0.00000 -0.00000 -0.00000 2.05061 R20 2.06492 -0.00000 -0.00000 0.00000 0.00000 2.06493 R21 2.96306 -0.00000 -0.00000 0.00001 0.00001 2.96308 R22 2.77293 -0.00000 0.00000 -0.00000 -0.00000 2.77293 R23 2.79377 -0.00000 0.00000 -0.00000 -0.00000 2.79377 R24 2.77556 -0.00000 0.00000 -0.00000 -0.00000 2.77555 R25 2.98648 0.00000 -0.00000 -0.00000 -0.00000 2.98648 R26 2.54024 0.00000 0.00000 -0.00000 -0.00000 2.54024 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73281 0.00000 0.00000 -0.00001 -0.00001 2.73280 R29 2.54925 0.00000 -0.00000 0.00001 0.00001 2.54926 R30 2.05726 0.00000 0.00000 0.00000 0.00000 2.05726 R31 2.51985 -0.00000 -0.00000 0.00001 0.00001 2.51986 R32 2.79168 0.00000 -0.00000 0.00000 0.00000 2.79168 R33 2.04989 -0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 0.00000 0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 0.00000 0.00000 2.04781 R41 2.64280 0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 0.00000 0.00000 -0.00000 -0.00000 2.64082 R44 2.70927 0.00000 0.00000 -0.00000 -0.00000 2.70927 R45 2.61590 -0.00000 -0.00000 0.00000 0.00000 2.61591 R46 2.04818 0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 0.00000 0.00000 2.04566 A1 1.55364 0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 -0.00000 -0.00000 0.00001 0.00001 1.86980 A3 1.79678 0.00000 0.00000 0.00001 0.00001 1.79679 A4 1.79616 0.00000 0.00000 0.00000 0.00000 1.79617 A5 1.90786 0.00000 0.00000 0.00000 0.00000 1.90787 A6 2.09492 0.00000 -0.00000 0.00000 0.00000 2.09492 A7 2.28028 -0.00000 -0.00000 -0.00001 -0.00001 2.28028 A8 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A9 1.99789 -0.00000 -0.00000 -0.00001 -0.00001 1.99788 A10 2.15941 0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12589 0.00000 0.00000 0.00001 0.00001 2.12590 A12 1.92604 -0.00000 -0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14514 A15 1.93105 0.00000 0.00000 -0.00001 -0.00001 1.93104 A16 1.88965 -0.00000 0.00000 -0.00000 -0.00000 1.88965 A17 1.90190 -0.00000 0.00000 0.00000 0.00000 1.90190 A18 1.96151 -0.00000 0.00000 -0.00000 -0.00000 1.96151 A19 1.87389 -0.00000 -0.00000 0.00001 0.00001 1.87389 A20 1.90506 0.00000 -0.00000 -0.00000 -0.00000 1.90506 A21 1.97114 0.00000 -0.00000 0.00000 0.00000 1.97114 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A59 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07433 0.00000 0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 -0.00000 -0.00000 0.00000 -0.00000 2.10874 A62 2.10157 0.00000 0.00000 0.00000 0.00000 2.10157 A63 2.07288 -0.00000 -0.00000 -0.00000 -0.00000 2.07288 A64 2.09030 -0.00000 -0.00000 0.00000 0.00000 2.09030 A65 2.09876 -0.00000 -0.00000 -0.00000 -0.00000 2.09876 A66 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A67 2.09399 0.00000 0.00000 -0.00000 -0.00000 2.09399 A68 2.09391 -0.00000 -0.00000 0.00000 0.00000 2.09391 A69 2.09528 -0.00000 0.00000 -0.00000 -0.00000 2.09528 A70 2.09018 -0.00000 -0.00000 -0.00000 -0.00000 2.09018 A71 2.09368 0.00000 0.00000 0.00000 0.00000 2.09369 A72 2.09932 0.00000 0.00000 -0.00000 -0.00000 2.09932 A73 2.10883 -0.00000 -0.00000 0.00000 0.00000 2.10883 A74 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A75 2.09791 -0.00000 -0.00000 -0.00000 -0.00000 2.09790 A76 3.14156 0.00000 0.00000 0.00001 0.00001 3.14157 A77 3.14184 0.00000 0.00000 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D37 2.85981 -0.00000 -0.00000 0.00003 0.00002 2.85984 D38 1.55126 -0.00000 -0.00000 0.00003 0.00003 1.55129 D39 -0.03816 0.00000 -0.00000 0.00001 0.00001 -0.03815 D40 -2.56369 0.00000 0.00000 0.00003 0.00003 -2.56366 D41 2.45035 0.00000 -0.00000 -0.00000 -0.00000 2.45035 D42 -0.07518 0.00000 0.00000 0.00002 0.00002 -0.07516 D43 0.10050 0.00000 0.00000 0.00002 0.00002 0.10052 D44 2.67380 -0.00000 0.00000 0.00002 0.00002 2.67381 D45 -2.36171 -0.00000 0.00000 -0.00000 0.00000 -2.36171 D46 0.21158 -0.00000 0.00000 -0.00000 -0.00000 0.21158 D47 -2.85275 0.00000 0.00000 0.00004 0.00004 -2.85272 D48 0.30328 0.00000 0.00000 0.00003 0.00003 0.30331 D49 -0.25741 -0.00000 -0.00000 0.00001 0.00001 -0.25740 D50 2.89862 -0.00000 -0.00000 0.00001 0.00000 2.89863 D51 2.32168 0.00000 0.00000 0.00004 0.00005 2.32172 D52 -0.80547 0.00000 -0.00000 0.00004 0.00004 -0.80544 D53 0.03071 0.00000 0.00000 -0.00005 -0.00005 0.03066 D54 3.04230 0.00000 -0.00000 -0.00004 -0.00004 3.04226 D55 -2.52081 0.00000 0.00000 -0.00002 -0.00002 -2.52083 D56 0.49078 0.00000 0.00000 -0.00001 -0.00001 0.49077 D57 1.19138 -0.00000 0.00000 -0.00005 -0.00005 1.19133 D58 -2.08022 -0.00000 -0.00000 -0.00004 -0.00004 -2.08026 D59 -0.21488 -0.00000 0.00000 -0.00002 -0.00002 -0.21490 D60 -2.56671 -0.00000 -0.00000 -0.00002 -0.00002 -2.56673 D61 2.31336 0.00000 0.00000 0.00001 0.00001 2.31336 D62 -0.03848 0.00000 0.00000 0.00001 0.00001 -0.03846 D63 3.13313 -0.00000 -0.00000 -0.00001 -0.00001 3.13313 D64 -0.20401 -0.00000 -0.00000 -0.00000 -0.00000 -0.20401 D65 -0.02304 -0.00000 -0.00000 0.00000 0.00000 -0.02304 D66 2.92300 0.00000 0.00000 0.00001 0.00001 2.92301 D67 -2.84901 0.00000 0.00000 -0.00000 -0.00000 -2.84901 D68 0.46869 0.00000 0.00000 -0.00002 -0.00002 0.46866 D69 0.48420 0.00000 0.00000 -0.00001 -0.00001 0.48419 D70 -2.48129 -0.00000 0.00000 -0.00003 -0.00002 -2.48132 D71 -0.25702 -0.00000 -0.00000 0.00001 0.00001 -0.25701 D72 2.69608 -0.00000 -0.00000 0.00003 0.00003 2.69611 D73 2.76701 -0.00000 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-0.00000 -0.00000 -0.00000 0.00010 D92 -3.14133 0.00000 0.00000 -0.00000 -0.00000 -3.14133 D93 -3.14144 0.00000 0.00000 0.00001 0.00001 -3.14143 D94 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00015 D96 -3.14151 -0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00023 -0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14120 -0.00000 -0.00000 0.00000 0.00000 3.14120 D100 -0.00026 -0.00000 -0.00000 0.00000 0.00000 -0.00026 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14158 -0.00000 -0.00000 0.00000 0.00000 3.14158 D104 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D105 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14158 D107 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 -0.00000 -0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000298 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-1.957940D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733028 5.276179 7.319104 2 9 0 -1.124177 7.878379 3.771759 3 9 0 3.834186 9.718437 3.960963 4 8 0 3.139133 5.677402 4.877593 5 1 0 3.376322 5.429690 3.957925 6 7 0 5.318533 7.406635 0.969560 7 7 0 4.495058 6.002016 2.519009 8 7 0 4.997043 7.113112 3.110136 9 7 0 2.016966 7.547525 8.471810 10 7 0 -0.448129 9.374230 15.437704 11 6 0 4.708190 6.228259 1.237109 12 6 0 5.478216 7.936486 2.169394 13 6 0 4.934069 7.260051 4.554973 14 6 0 3.530439 6.987269 5.059270 15 6 0 2.380823 8.044496 4.920516 16 6 0 1.044608 7.520249 4.566464 17 6 0 0.090892 8.347803 4.105426 18 6 0 0.283499 9.778333 4.193735 19 6 0 1.558969 10.217509 4.182546 20 6 0 2.589623 9.395845 4.384313 21 6 0 3.039603 7.615117 6.291368 22 6 0 2.290499 6.927881 7.363256 23 6 0 1.090022 5.482115 8.895575 24 6 0 1.333203 6.743659 9.357355 25 6 0 0.942601 7.293542 10.668634 26 6 0 0.246632 6.522443 11.606428 27 6 0 -0.113187 7.052140 12.832597 28 6 0 0.221094 8.374196 13.142838 29 6 0 0.916081 9.154782 12.215166 30 6 0 1.270771 8.614327 10.991103 31 6 0 -0.149285 8.927556 14.412506 32 1 0 4.413318 5.519142 0.476927 33 1 0 5.925048 8.892368 2.399155 34 1 0 0.837692 6.466668 4.694748 35 1 0 -0.579306 10.398574 4.430466 36 1 0 3.646666 8.420275 6.691234 37 1 0 0.580446 4.667268 9.387255 38 1 0 -0.020267 5.496193 11.383090 39 1 0 -0.652131 6.446692 13.551910 40 1 0 1.174992 10.179353 12.455895 41 1 0 1.809049 9.212598 10.267105 42 1 0 5.278752 8.256656 4.810879 43 1 0 5.595416 6.522550 5.016200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245830 0.000000 3 F 5.951944 5.292162 0.000000 4 O 2.845890 4.923717 4.201580 0.000000 5 H 3.744530 5.126913 4.313120 0.981534 0.000000 6 N 7.596802 7.041547 4.061553 4.797161 4.075638 7 N 5.585388 6.055240 4.040764 2.739858 1.910394 8 N 5.634140 6.204250 2.977224 2.938877 2.485839 9 N 2.562882 5.662749 5.325682 4.204166 5.168000 10 N 9.352172 11.780870 12.254480 11.749508 12.726789 11 C 6.837303 6.569920 4.512716 4.002313 3.132798 12 C 6.900955 6.794302 3.014615 4.231916 3.728381 13 C 4.671492 6.139879 2.757944 2.414675 2.476543 14 C 3.356392 4.910929 2.959362 1.379086 1.913835 15 C 3.719737 3.692190 2.415592 2.485963 2.958853 16 C 3.617568 2.337401 3.602834 2.807120 3.190242 17 C 4.739115 1.344651 3.988954 4.125416 4.396725 18 C 5.669079 2.401966 3.558813 5.043803 5.341522 19 C 5.855343 3.583232 2.339826 4.857220 5.126055 20 C 5.130147 4.058354 1.353598 3.791056 4.065844 21 C 2.869497 4.873890 3.238225 2.400710 3.214721 22 C 1.743801 5.046020 4.663236 2.909020 3.875547 23 C 1.714971 6.074394 7.058843 4.514551 5.441535 24 C 2.543191 6.206867 6.650209 4.946368 5.920701 25 C 3.989220 7.223607 7.696378 6.401001 7.377707 26 C 4.705708 8.068440 9.029842 7.372779 8.335986 27 C 6.079568 9.154428 10.069596 8.703423 9.673097 28 C 6.767535 9.480123 9.958326 9.170710 10.148311 29 C 6.299395 8.779692 8.772965 8.418676 9.386753 30 C 4.984023 7.641749 7.563929 7.035006 8.002553 31 C 8.197073 10.736698 11.212862 10.596780 11.574248 32 H 7.352441 6.861907 5.487074 4.584153 3.633279 33 H 7.406468 7.252848 2.737397 4.923412 4.573392 34 H 3.017638 2.587232 4.482345 2.439879 2.839520 35 H 6.319023 2.661233 4.490204 6.026291 6.368681 36 H 3.733842 5.619425 3.028987 3.327196 4.060500 37 H 2.444681 6.689603 8.096035 5.282452 6.154335 38 H 4.431526 8.051447 9.368678 7.234372 8.165434 39 H 6.775466 9.895651 11.082311 9.497855 10.455012 40 H 7.123140 9.273342 8.913339 9.030839 9.981014 41 H 4.918525 7.250757 6.642626 6.581305 7.521469 42 H 5.267504 6.497721 2.223946 3.351861 3.512621 43 H 4.666353 6.967055 3.798572 2.601310 2.690478 6 7 8 9 10 6 N 0.000000 7 N 2.247634 0.000000 8 N 2.184394 1.354974 0.000000 9 N 8.197801 6.630638 6.149562 0.000000 10 N 15.698823 14.237261 13.664973 7.611651 0.000000 11 C 1.353762 1.319045 2.091562 7.830966 15.431839 12 C 1.321304 2.197955 1.339577 7.200832 14.602628 13 C 3.608945 2.433214 1.453654 4.892212 12.323622 14 C 4.483177 2.890352 2.442516 3.774906 11.368311 15 C 4.964581 3.795912 3.315050 3.604311 10.971892 16 C 5.587223 4.289838 4.231831 4.024668 11.128763 17 C 6.168280 5.236039 5.156100 4.838958 11.391428 18 C 6.432093 5.899365 5.522235 5.126728 11.274991 19 C 5.688464 5.399848 4.754755 5.073102 11.463775 20 C 4.802546 4.316030 3.553880 4.522373 11.463240 21 C 5.792981 4.353290 3.768795 2.409291 9.945563 22 C 7.090666 5.402224 5.044672 1.299104 8.870255 23 C 9.187263 7.247424 7.169119 2.303198 7.766204 24 C 9.310076 7.570359 7.251756 1.377652 6.860298 25 C 10.641129 8.983561 8.579158 2.458619 5.385854 26 C 11.817315 10.044956 9.752039 3.743088 4.826392 27 C 13.052237 11.344988 10.983825 4.878465 3.505834 28 C 13.232867 11.694432 11.182805 5.072184 2.591204 29 C 12.202511 10.805761 10.184510 4.219946 3.506277 30 C 10.875396 9.433799 8.845812 2.835792 4.827456 31 C 14.591883 13.099006 12.550715 6.472171 1.157522 32 H 2.150518 2.099988 3.132933 8.589237 16.196303 33 H 2.149187 3.226976 2.128953 7.345669 14.520791 34 H 5.902415 4.280895 4.497675 4.101846 11.203498 35 H 7.464187 6.980871 6.605543 5.585837 11.055577 36 H 6.046500 4.896448 4.044311 2.566723 9.704542 37 H 10.040478 8.017390 8.055477 3.346269 7.734429 38 H 11.857242 9.960720 9.809668 4.102906 5.626912 39 H 13.960152 12.182618 11.890665 5.843229 3.488311 40 H 12.521693 11.278948 10.552398 4.848543 3.489117 41 H 10.100611 8.806559 8.111310 2.457394 5.644118 42 H 3.934444 3.309115 2.068714 4.954243 12.123348 43 H 4.151334 2.778076 2.083242 5.079086 12.379995 11 12 13 14 15 11 C 0.000000 12 C 2.092877 0.000000 13 C 3.481930 2.538631 0.000000 14 C 4.070885 3.611956 1.516213 0.000000 15 C 4.720470 4.144174 2.695931 1.567992 0.000000 16 C 5.116217 5.057280 3.898172 2.589649 1.478397 17 C 5.834307 5.739395 4.984141 3.819863 2.449520 18 C 6.397073 5.871579 5.300947 4.368273 2.816588 19 C 5.874292 4.961486 4.502950 3.884558 2.437628 20 C 4.942349 3.921679 3.176031 2.672441 1.468760 21 C 5.500281 4.800081 2.594252 1.467372 1.580378 22 C 6.623018 6.176975 3.871079 2.617123 2.687372 23 C 8.502939 8.397719 6.064535 4.789401 4.902352 24 C 8.808778 8.382765 6.024598 4.833294 4.740805 25 C 10.211178 9.655168 7.301356 6.185118 5.972711 26 C 11.292245 10.882398 8.499362 7.339260 7.181423 27 C 12.584903 12.072686 9.697272 8.585152 8.354991 28 C 12.902924 12.175607 9.859254 8.844174 8.507627 29 C 11.977577 11.100219 8.855100 7.920848 7.522641 30 C 10.613650 9.797174 7.528452 6.552867 6.197496 31 C 14.299382 13.510913 11.215704 10.236607 9.863018 32 H 1.080590 3.137197 4.464573 4.892110 5.500357 33 H 3.150964 1.079889 2.879939 4.054598 4.431443 34 H 5.195465 5.483816 4.174841 2.766729 2.218505 35 H 7.452964 6.918663 6.345324 5.377956 3.813685 36 H 5.973210 4.902617 2.750843 2.174930 2.208849 37 H 9.268217 9.315227 7.001965 5.728554 5.882074 38 H 11.217627 11.003660 8.618574 7.404156 7.350098 39 H 13.432612 13.013927 10.621302 9.482144 9.287236 40 H 12.407891 11.373666 9.223749 8.393306 7.924240 41 H 9.942441 8.981324 6.797548 5.919192 5.502491 42 H 4.148706 2.668284 1.085134 2.174773 2.907753 43 H 3.892982 3.180763 1.092711 2.117061 3.557961 16 17 18 19 20 16 C 0.000000 17 C 1.344238 0.000000 18 C 2.411879 1.446137 0.000000 19 C 2.772576 2.378445 1.349009 0.000000 20 C 2.436824 2.723935 2.345383 1.333450 0.000000 21 C 2.638996 3.743002 4.083586 3.662219 2.647703 22 C 3.118523 4.179462 4.711580 4.633973 3.880003 23 C 4.785108 5.670623 6.419912 6.697501 6.157725 24 C 4.861997 5.630220 6.080634 6.236767 5.774412 25 C 6.107232 6.701685 6.966558 7.141347 6.828254 26 C 7.154961 7.721478 8.096308 8.395818 8.118189 27 C 8.359938 8.825185 9.067492 9.361572 9.174510 28 C 8.658037 9.038389 9.058805 9.245245 9.130469 29 C 7.822459 8.191461 8.070461 8.128080 8.011312 30 C 6.521054 6.991116 6.966623 7.000693 6.782317 31 C 10.017506 10.326166 10.263255 10.451516 10.406035 32 H 5.663652 6.312740 7.000769 6.629749 5.798479 33 H 5.513496 6.102892 5.986028 4.898891 3.914001 34 H 1.081343 2.108003 3.394889 3.853752 3.427201 35 H 3.307620 2.181853 1.088657 2.160201 3.324110 36 H 3.477845 4.397179 4.403716 3.725861 2.718632 37 H 5.620941 6.456294 7.292724 7.671486 7.171169 38 H 7.190073 7.817188 8.373520 8.754008 8.426250 39 H 9.207045 9.664490 9.977508 10.338907 10.161265 40 H 8.326521 8.617434 8.319787 8.282342 8.231980 41 H 5.995476 6.454938 6.287542 6.172054 5.937181 42 H 4.304650 5.236398 5.258224 4.251651 2.951462 43 H 4.680547 5.870336 6.284349 5.535396 4.205936 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890046 2.424745 0.000000 24 C 3.615456 2.219637 1.365236 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507568 1.399437 27 C 7.283179 5.975520 4.405999 3.776838 2.419854 28 C 7.447338 6.306967 5.211373 4.269112 2.794651 29 C 6.478526 5.512635 4.953627 3.762258 2.420058 30 C 5.120029 4.128586 3.772885 2.484438 1.398627 31 C 8.822946 7.722899 6.621440 5.702782 4.228332 32 H 6.331503 7.342509 9.050929 9.478848 10.911704 33 H 5.010637 6.458441 8.786967 8.609213 9.785976 34 H 2.952380 3.073158 4.322033 4.697038 6.031753 35 H 4.930222 5.374267 6.848024 6.425756 7.132473 36 H 1.084757 2.125569 4.475303 3.907859 4.939759 37 H 4.931713 3.482991 1.079534 2.208832 2.944555 38 H 6.307002 4.852673 2.724091 2.737088 2.160561 39 H 8.228583 6.869502 5.064282 4.650164 3.402000 40 H 6.932061 6.144216 5.894670 4.629252 3.402383 41 H 4.457880 3.726134 4.039134 2.673899 2.143534 42 H 2.759929 4.148485 6.475205 6.207009 7.351401 43 H 3.058094 4.073750 6.035779 6.087773 7.361598 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398509 0.000000 29 C 2.783511 2.421098 1.397461 0.000000 30 C 2.409038 2.783319 2.406127 1.384278 0.000000 31 C 3.716907 2.452468 1.433682 2.452537 3.717616 32 H 11.926176 13.247713 13.643731 12.776338 11.401916 33 H 11.074061 12.194402 12.174988 11.023280 9.775540 34 H 6.937131 8.214106 8.682689 7.986789 6.666640 35 H 8.197621 9.056030 8.980210 8.024011 7.046153 36 H 6.270657 7.329709 7.304784 6.205597 4.916443 37 H 2.911672 4.247249 5.289126 5.314839 4.316035 38 H 1.083653 2.128538 3.381993 3.867088 3.397528 39 H 2.144391 1.083716 2.155257 3.402929 3.867030 40 H 3.867356 3.403053 2.154160 1.083850 2.145715 41 H 3.387015 3.865788 3.390333 2.143752 1.082518 42 H 8.631872 9.740216 9.747577 8.640775 7.374755 43 H 8.487673 9.693537 9.917367 8.980531 7.666652 31 32 33 34 35 31 C 0.000000 32 H 15.054401 0.000000 33 H 13.461774 4.166407 0.000000 34 H 10.072980 5.610073 6.085636 0.000000 35 H 10.099006 8.022819 6.978647 4.187794 0.000000 36 H 8.618853 6.900865 4.882196 3.961423 5.184938 37 H 6.628401 9.737071 9.759600 5.032260 7.665681 38 H 4.579111 11.772918 11.295657 6.812623 8.525541 39 H 2.673605 14.052555 13.176667 8.981609 9.940996 40 H 2.673768 13.255187 11.196311 8.610064 8.217854 41 H 4.593546 10.782923 8.885305 6.287673 6.416941 42 H 11.050110 5.198663 2.576479 4.789630 6.248950 43 H 11.272808 4.796790 3.545930 4.768899 7.313949 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634017 2.243062 0.000000 39 H 8.333281 4.693607 2.450812 0.000000 40 H 6.514203 6.336649 4.950913 4.297951 0.000000 41 H 4.097740 4.789951 4.289929 4.949503 2.475367 42 H 2.495237 7.476698 8.882213 10.717134 8.887287 43 H 3.194483 6.906383 8.551409 10.578088 9.394754 41 42 43 41 H 0.000000 42 H 6.536289 0.000000 43 H 7.010346 1.774698 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): 0.3202137 0.0637647 0.0616384 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 2859.4124776660 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000056 -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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 577. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3426 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1139. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3105 2922. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000001532 -0.000000057 -0.000001928 2 9 0.000003078 0.000003351 0.000000289 3 9 0.000003414 0.000000646 0.000000514 4 8 0.000000054 -0.000001636 0.000002260 5 1 -0.000000421 0.000000861 -0.000001035 6 7 0.000002764 0.000001141 0.000001026 7 7 0.000000387 -0.000002509 0.000002263 8 7 -0.000000605 -0.000001710 0.000000802 9 7 0.000000072 0.000000004 0.000000206 10 7 -0.000002237 0.000000826 0.000004171 11 6 0.000000785 0.000004436 0.000002035 12 6 0.000000758 -0.000002389 -0.000005627 13 6 0.000001585 -0.000000806 -0.000000968 14 6 -0.000002221 0.000000162 0.000000183 15 6 0.000002243 0.000000028 -0.000000761 16 6 0.000000781 0.000000401 0.000000059 17 6 -0.000002577 -0.000000183 -0.000001284 18 6 0.000001290 0.000003120 -0.000000465 19 6 0.000001816 -0.000001365 0.000000607 20 6 -0.000002061 0.000001305 0.000001908 21 6 -0.000000673 -0.000000590 0.000000389 22 6 -0.000000259 0.000000422 0.000000760 23 6 -0.000000457 -0.000001169 -0.000000209 24 6 -0.000001210 0.000000322 -0.000000859 25 6 -0.000000982 -0.000001148 -0.000000434 26 6 -0.000001723 -0.000000581 0.000000253 27 6 -0.000001187 -0.000001936 -0.000001538 28 6 -0.000000774 -0.000000400 -0.000000297 29 6 0.000000374 -0.000000762 -0.000001454 30 6 0.000000273 0.000001812 0.000001040 31 6 0.000000986 -0.000001140 -0.000003656 32 1 0.000000278 0.000000553 0.000000530 33 1 0.000001074 -0.000001099 0.000000563 34 1 0.000000099 0.000001500 -0.000000275 35 1 0.000001432 0.000001141 0.000000550 36 1 0.000000208 -0.000000994 0.000000421 37 1 -0.000001428 0.000000692 -0.000000698 38 1 -0.000001487 0.000000474 -0.000000633 39 1 -0.000001604 -0.000000165 -0.000000514 40 1 0.000000118 -0.000000337 0.000000411 41 1 -0.000000209 -0.000000799 0.000000455 42 1 0.000001005 -0.000000787 0.000000763 43 1 -0.000001229 -0.000000635 0.000000177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005627 RMS 0.000001468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004714 RMS 0.000000867 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 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 DE= 3.98D-10 DEPred=-1.96D-12 R=-2.03D+02 Trust test=-2.03D+02 RLast= 2.10D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 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 --- 0.00003 0.00219 0.00259 0.00379 0.00761 Eigenvalues --- 0.01021 0.01255 0.01525 0.01646 0.01833 Eigenvalues --- 0.01875 0.01935 0.02005 0.02020 0.02114 Eigenvalues --- 0.02126 0.02150 0.02171 0.02190 0.02216 Eigenvalues --- 0.02232 0.02237 0.02266 0.02349 0.02415 Eigenvalues --- 0.02486 0.02513 0.02554 0.02641 0.02793 Eigenvalues --- 0.03352 0.03745 0.03985 0.05224 0.05247 Eigenvalues --- 0.05560 0.05894 0.06260 0.06793 0.07247 Eigenvalues --- 0.07537 0.08661 0.09159 0.09844 0.12137 Eigenvalues --- 0.13054 0.13831 0.15463 0.15797 0.15894 Eigenvalues --- 0.15956 0.15995 0.16002 0.16016 0.16103 Eigenvalues --- 0.16355 0.17470 0.19677 0.20218 0.21457 Eigenvalues --- 0.21899 0.22369 0.22525 0.22731 0.23664 Eigenvalues --- 0.24024 0.24241 0.24259 0.24513 0.24968 Eigenvalues --- 0.25122 0.25802 0.25975 0.26829 0.28236 Eigenvalues --- 0.29092 0.29453 0.30316 0.31755 0.32219 Eigenvalues --- 0.32903 0.33644 0.34356 0.34946 0.35043 Eigenvalues --- 0.35145 0.35319 0.35375 0.35394 0.35472 Eigenvalues --- 0.35505 0.35580 0.35657 0.35835 0.35882 Eigenvalues --- 0.36015 0.36167 0.36425 0.40273 0.42002 Eigenvalues --- 0.42563 0.42771 0.44159 0.46011 0.46291 Eigenvalues --- 0.46840 0.47622 0.47883 0.48619 0.49496 Eigenvalues --- 0.50536 0.51164 0.51472 0.52965 0.53399 Eigenvalues --- 0.54204 0.55957 0.56602 0.58959 0.60414 Eigenvalues --- 0.64775 0.66697 1.19001 Eigenvalue 1 is 2.71D-05 Eigenvector: D88 D87 D86 D85 D79 1 0.36859 0.36488 0.34387 0.34017 -0.17451 D77 D80 D78 D54 D24 1 -0.17321 -0.16158 -0.16027 0.15365 0.15131 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-5.31186833D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Quartic linear search produced a step of -0.96502. Iteration 1 RMS(Cart)= 0.00007831 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 -0.00000 0.00000 3.29531 R2 3.24083 0.00000 0.00000 0.00000 0.00000 3.24083 R3 2.54102 -0.00000 -0.00001 -0.00000 -0.00001 2.54101 R4 2.55793 0.00000 0.00001 -0.00000 0.00001 2.55794 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60610 0.00000 0.00000 0.00000 0.00000 2.60610 R7 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R8 2.49690 -0.00000 -0.00001 -0.00000 -0.00001 2.49689 R9 2.56053 -0.00000 -0.00000 0.00000 -0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53143 0.00000 0.00001 0.00000 0.00001 2.53144 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 -0.00000 -0.00000 0.00000 0.00000 2.45495 R14 2.60338 -0.00000 -0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 0.00000 0.00000 -0.00000 0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 0.00000 -0.00000 2.04069 R18 2.86523 0.00000 0.00001 0.00000 0.00001 2.86524 R19 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06493 -0.00000 -0.00000 0.00000 -0.00000 2.06492 R21 2.96308 0.00000 -0.00001 -0.00001 -0.00002 2.96305 R22 2.77293 0.00000 0.00000 0.00000 0.00000 2.77293 R23 2.79377 0.00000 0.00000 0.00000 0.00000 2.79377 R24 2.77555 0.00000 0.00000 -0.00000 0.00000 2.77555 R25 2.98648 -0.00000 0.00000 0.00001 0.00001 2.98649 R26 2.54024 0.00000 0.00000 0.00000 0.00000 2.54024 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73280 0.00000 0.00001 -0.00000 0.00001 2.73281 R29 2.54926 -0.00000 -0.00001 0.00000 -0.00000 2.54925 R30 2.05726 -0.00000 -0.00000 0.00000 0.00000 2.05726 R31 2.51986 -0.00000 -0.00001 0.00000 -0.00000 2.51985 R32 2.79168 -0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 -0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 -0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 0.00000 -0.00000 2.04781 R41 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70927 0.00000 0.00000 0.00000 0.00000 2.70927 R45 2.61591 -0.00000 -0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 0.00000 -0.00000 2.04566 A1 1.55364 -0.00000 -0.00000 0.00000 -0.00000 1.55364 A2 1.86980 -0.00000 -0.00001 -0.00000 -0.00001 1.86980 A3 1.79679 -0.00000 -0.00001 0.00000 -0.00000 1.79679 A4 1.79617 -0.00000 -0.00000 0.00000 -0.00000 1.79616 A5 1.90787 -0.00000 -0.00000 -0.00000 -0.00000 1.90786 A6 2.09492 -0.00000 -0.00000 0.00000 -0.00000 2.09492 A7 2.28028 0.00000 0.00001 -0.00000 0.00000 2.28028 A8 1.95486 -0.00000 -0.00000 0.00000 -0.00000 1.95486 A9 1.99788 0.00000 0.00001 -0.00000 0.00001 1.99788 A10 2.15941 -0.00000 -0.00000 -0.00000 -0.00000 2.15941 A11 2.12590 -0.00000 -0.00001 0.00000 -0.00001 2.12589 A12 1.92604 0.00000 0.00000 -0.00000 0.00000 1.92604 A13 2.21201 -0.00000 -0.00000 -0.00000 -0.00000 2.21201 A14 2.14514 -0.00000 -0.00000 0.00000 -0.00000 2.14513 A15 1.93104 0.00000 0.00001 -0.00000 0.00000 1.93105 A16 1.88965 0.00000 0.00000 -0.00000 0.00000 1.88965 A17 1.90190 -0.00000 -0.00000 0.00000 -0.00000 1.90190 A18 1.96151 0.00000 0.00000 -0.00000 0.00000 1.96151 A19 1.87389 -0.00000 -0.00001 0.00000 -0.00001 1.87389 A20 1.90506 0.00000 0.00000 0.00000 0.00000 1.90506 A21 1.97114 -0.00000 -0.00000 0.00000 -0.00000 1.97114 A22 2.00504 0.00000 0.00001 -0.00000 0.00001 2.00504 A23 2.00656 -0.00000 -0.00001 -0.00000 -0.00001 2.00654 A24 2.12704 0.00000 0.00000 0.00000 0.00000 2.12704 A25 2.10826 0.00000 0.00000 0.00000 0.00000 2.10826 A26 2.03171 -0.00000 0.00001 0.00001 0.00002 2.03172 A27 2.15129 0.00000 0.00001 0.00000 0.00001 2.15130 A28 1.94692 -0.00000 -0.00000 0.00000 -0.00000 1.94692 A29 2.08076 -0.00000 -0.00000 0.00000 -0.00000 2.08076 A30 2.10294 0.00000 -0.00001 -0.00001 -0.00002 2.10292 A31 2.10027 0.00000 0.00000 -0.00000 -0.00000 2.10027 A32 2.08293 -0.00000 -0.00000 0.00000 -0.00000 2.08293 A33 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10749 0.00000 0.00000 0.00000 0.00001 2.10750 A35 2.07241 -0.00000 -0.00000 -0.00000 -0.00000 2.07241 A36 2.08696 -0.00000 -0.00000 0.00000 -0.00000 2.08696 A37 2.03472 -0.00000 -0.00001 0.00000 -0.00000 2.03472 A38 2.06157 -0.00000 -0.00000 -0.00000 -0.00000 2.06156 A39 2.17203 0.00000 0.00001 -0.00000 0.00001 2.17204 A40 2.12813 0.00000 0.00001 -0.00000 0.00001 2.12814 A41 2.05348 0.00000 0.00000 0.00000 0.00000 2.05348 A42 2.11354 0.00000 0.00001 -0.00000 0.00000 2.11354 A43 2.10865 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-0.00000 2.10874 A62 2.10157 0.00000 -0.00000 -0.00000 -0.00000 2.10156 A63 2.07288 0.00000 0.00000 0.00000 0.00000 2.07289 A64 2.09030 -0.00000 -0.00000 0.00000 -0.00000 2.09030 A65 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A66 2.09412 0.00000 -0.00000 -0.00000 -0.00000 2.09412 A67 2.09399 0.00000 0.00000 -0.00000 -0.00000 2.09399 A68 2.09391 -0.00000 -0.00000 0.00000 -0.00000 2.09391 A69 2.09528 -0.00000 0.00000 0.00000 0.00000 2.09529 A70 2.09018 -0.00000 0.00000 0.00000 0.00000 2.09018 A71 2.09369 -0.00000 -0.00000 -0.00000 -0.00000 2.09368 A72 2.09932 0.00000 0.00000 -0.00000 0.00000 2.09932 A73 2.10883 -0.00000 -0.00000 -0.00000 -0.00000 2.10883 A74 2.07645 -0.00000 -0.00000 0.00000 -0.00000 2.07645 A75 2.09790 0.00000 0.00000 0.00000 0.00000 2.09791 A76 3.14157 -0.00000 -0.00001 0.00000 -0.00001 3.14156 A77 3.14184 -0.00000 -0.00000 0.00000 -0.00000 3.14184 D1 0.00921 -0.00000 -0.00001 0.00000 -0.00001 0.00920 D2 3.12518 -0.00000 -0.00000 0.00000 -0.00000 3.12518 D3 -0.00785 0.00000 0.00001 -0.00000 0.00001 -0.00784 D4 3.14003 0.00000 -0.00001 -0.00000 -0.00001 3.14002 D5 -0.81322 -0.00000 -0.00002 -0.00002 -0.00004 -0.81325 D6 1.73357 0.00000 -0.00001 -0.00002 -0.00003 1.73354 D7 2.95456 -0.00000 -0.00000 -0.00002 -0.00002 2.95454 D8 -0.00819 -0.00000 -0.00001 0.00000 -0.00001 -0.00820 D9 3.13399 0.00000 -0.00000 0.00000 -0.00000 3.13399 D10 0.00769 0.00000 0.00000 -0.00000 0.00000 0.00769 D11 -3.13187 0.00000 0.00000 0.00000 0.00000 -3.13186 D12 -0.00008 -0.00000 -0.00001 0.00000 -0.00001 -0.00009 D13 3.12648 -0.00000 0.00001 0.00001 0.00002 3.12651 D14 0.00523 0.00000 0.00001 -0.00000 0.00001 0.00525 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00506 0.00000 0.00000 0.00000 0.00001 -0.00506 D17 3.13459 0.00000 0.00001 -0.00000 0.00000 3.13459 D18 -3.12951 -0.00000 -0.00002 -0.00001 -0.00003 -3.12954 D19 0.01014 -0.00000 -0.00002 -0.00001 -0.00003 0.01011 D20 -0.87101 0.00000 0.00000 0.00001 0.00002 -0.87099 D21 -3.02767 -0.00000 -0.00000 0.00002 0.00001 -3.02766 D22 1.18541 -0.00000 -0.00001 0.00002 0.00001 1.18542 D23 2.25190 0.00000 0.00003 0.00002 0.00005 2.25195 D24 0.09523 -0.00000 0.00002 0.00003 0.00005 0.09528 D25 -1.97487 0.00000 0.00002 0.00003 0.00005 -1.97482 D26 -0.00787 0.00000 0.00000 0.00000 0.00000 -0.00786 D27 -3.12539 0.00000 -0.00000 -0.00000 -0.00000 -3.12539 D28 0.00161 0.00000 0.00001 -0.00000 0.00000 0.00161 D29 -3.14060 0.00000 0.00001 -0.00000 0.00001 -3.14060 D30 1.15000 -0.00000 -0.00002 0.00001 -0.00001 1.15000 D31 -1.34986 -0.00000 -0.00003 0.00001 -0.00002 -1.34988 D32 -2.65841 -0.00000 -0.00004 0.00000 -0.00003 -2.65844 D33 -3.01854 0.00000 -0.00001 0.00001 -0.00000 -3.01854 D34 0.76478 -0.00000 -0.00002 0.00001 -0.00001 0.76477 D35 -0.54377 -0.00000 -0.00003 0.00000 -0.00003 -0.54379 D36 -0.92348 0.00000 -0.00001 0.00001 -0.00000 -0.92349 D37 2.85984 -0.00000 -0.00002 0.00001 -0.00001 2.85982 D38 1.55129 -0.00000 -0.00003 0.00000 -0.00003 1.55126 D39 -0.03815 -0.00000 -0.00001 0.00000 -0.00001 -0.03816 D40 -2.56366 -0.00000 -0.00003 -0.00002 -0.00005 -2.56371 D41 2.45035 -0.00000 0.00000 -0.00000 0.00000 2.45035 D42 -0.07516 -0.00000 -0.00002 -0.00002 -0.00004 -0.07520 D43 0.10052 -0.00000 -0.00002 0.00000 -0.00001 0.10051 D44 2.67381 -0.00000 -0.00002 0.00000 -0.00001 2.67380 D45 -2.36171 0.00000 -0.00000 0.00001 0.00001 -2.36170 D46 0.21158 0.00000 0.00000 0.00001 0.00001 0.21159 D47 -2.85272 -0.00000 -0.00004 -0.00003 -0.00006 -2.85278 D48 0.30331 -0.00000 -0.00003 -0.00002 -0.00005 0.30326 D49 -0.25740 0.00000 -0.00001 -0.00001 -0.00002 -0.25742 D50 2.89863 0.00000 -0.00000 -0.00001 -0.00001 2.89862 D51 2.32172 -0.00000 -0.00004 -0.00003 -0.00007 2.32165 D52 -0.80544 -0.00000 -0.00004 -0.00002 -0.00006 -0.80550 D53 0.03066 -0.00000 0.00005 0.00003 0.00007 0.03073 D54 3.04226 -0.00000 0.00004 0.00003 0.00007 3.04233 D55 -2.52083 -0.00000 0.00002 0.00001 0.00003 -2.52081 D56 0.49077 -0.00000 0.00001 0.00001 0.00002 0.49079 D57 1.19133 0.00000 0.00005 0.00003 0.00007 1.19140 D58 -2.08026 0.00000 0.00004 0.00003 0.00007 -2.08019 D59 -0.21490 0.00000 0.00002 0.00001 0.00004 -0.21486 D60 -2.56673 0.00000 0.00002 0.00001 0.00003 -2.56670 D61 2.31336 -0.00000 -0.00001 -0.00000 -0.00001 2.31335 D62 -0.03846 -0.00000 -0.00001 -0.00001 -0.00002 -0.03848 D63 3.13313 0.00000 0.00001 0.00000 0.00001 3.13313 D64 -0.20401 -0.00000 0.00000 0.00001 0.00001 -0.20400 D65 -0.02304 -0.00000 -0.00000 -0.00000 -0.00000 -0.02304 D66 2.92301 -0.00000 -0.00001 0.00000 -0.00000 2.92301 D67 -2.84901 -0.00000 0.00000 0.00000 0.00000 -2.84901 D68 0.46866 0.00000 0.00002 -0.00001 0.00002 0.46868 D69 0.48419 -0.00000 0.00001 -0.00000 0.00000 0.48419 D70 -2.48132 0.00000 0.00002 -0.00001 0.00002 -2.48130 D71 -0.25701 0.00000 -0.00001 0.00001 -0.00000 -0.25701 D72 2.69611 -0.00000 -0.00003 0.00001 -0.00002 2.69610 D73 2.76702 0.00000 -0.00001 -0.00001 -0.00002 2.76700 D74 -0.24008 0.00000 -0.00000 -0.00001 -0.00001 -0.24010 D75 -0.09111 -0.00000 -0.00000 -0.00006 -0.00006 -0.09117 D76 3.02338 -0.00000 -0.00000 -0.00006 -0.00006 3.02332 D77 1.24789 -0.00000 -0.00001 -0.00006 -0.00008 1.24781 D78 -1.92082 0.00000 -0.00001 -0.00006 -0.00007 -1.92089 D79 -2.68771 -0.00000 -0.00001 -0.00006 -0.00007 -2.68778 D80 0.42678 0.00000 -0.00001 -0.00006 -0.00006 0.42671 D81 0.00535 -0.00000 -0.00001 0.00000 -0.00001 0.00534 D82 -3.13556 -0.00000 -0.00001 0.00000 -0.00001 -3.13558 D83 3.13997 -0.00000 0.00001 0.00001 0.00001 3.13999 D84 -0.00094 0.00000 0.00000 0.00000 0.00001 -0.00093 D85 3.14121 0.00000 0.00004 0.00006 0.00011 3.14132 D86 -0.00039 0.00000 0.00005 0.00006 0.00011 -0.00028 D87 -0.00109 0.00000 0.00005 0.00007 0.00011 -0.00097 D88 3.14049 0.00000 0.00005 0.00007 0.00012 3.14061 D89 -3.14151 0.00000 0.00001 0.00000 0.00001 -3.14150 D90 0.00025 0.00000 0.00001 0.00001 0.00001 0.00026 D91 0.00010 -0.00000 0.00000 0.00000 0.00001 0.00011 D92 -3.14133 -0.00000 0.00000 0.00001 0.00001 -3.14132 D93 -3.14143 -0.00000 -0.00001 -0.00000 -0.00001 -3.14144 D94 0.00009 0.00000 -0.00000 -0.00000 -0.00001 0.00009 D95 0.00015 -0.00000 -0.00000 -0.00000 -0.00001 0.00014 D96 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00023 0.00000 0.00000 -0.00000 -0.00000 -0.00023 D98 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D99 3.14120 0.00000 -0.00000 -0.00001 -0.00001 3.14120 D100 -0.00026 0.00000 -0.00000 -0.00000 -0.00001 -0.00027 D101 0.00012 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 0.00000 -0.00000 -3.14127 D103 3.14158 0.00000 -0.00000 -0.00000 -0.00000 3.14158 D104 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14158 -0.00000 -0.00000 0.00000 -0.00000 3.14158 D107 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D108 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 -0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000352 0.000006 NO RMS Displacement 0.000078 0.000004 NO Predicted change in Energy=-4.300920D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732916 5.276237 7.319039 2 9 0 -1.124209 7.878446 3.771758 3 9 0 3.834161 9.718466 3.960914 4 8 0 3.139125 5.677422 4.877615 5 1 0 3.376303 5.429704 3.957944 6 7 0 5.318656 7.406514 0.969569 7 7 0 4.495081 6.001977 2.519046 8 7 0 4.997063 7.113088 3.110146 9 7 0 2.016956 7.547541 8.471804 10 7 0 -0.448083 9.374169 15.437742 11 6 0 4.708270 6.228168 1.237146 12 6 0 5.478298 7.936409 2.169385 13 6 0 4.934058 7.260075 4.554978 14 6 0 3.530418 6.987299 5.059262 15 6 0 2.380809 8.044513 4.920473 16 6 0 1.044588 7.520276 4.566416 17 6 0 0.090865 8.347848 4.105422 18 6 0 0.283479 9.778377 4.193778 19 6 0 1.558950 10.217543 4.182580 20 6 0 2.589606 9.395873 4.384296 21 6 0 3.039563 7.615154 6.291351 22 6 0 2.290452 6.927916 7.363231 23 6 0 1.089946 5.482151 8.895528 24 6 0 1.333175 6.743675 9.357337 25 6 0 0.942600 7.293540 10.668632 26 6 0 0.246728 6.522400 11.606463 27 6 0 -0.113076 7.052083 12.832642 28 6 0 0.221126 8.374168 13.142856 29 6 0 0.916019 9.154793 12.215147 30 6 0 1.270695 8.614353 10.991075 31 6 0 -0.149241 8.927513 14.412535 32 1 0 4.413412 5.519027 0.476981 33 1 0 5.925144 8.892291 2.399124 34 1 0 0.837675 6.466692 4.694670 35 1 0 -0.579319 10.398609 4.430560 36 1 0 3.646609 8.420321 6.691223 37 1 0 0.580337 4.667315 9.387193 38 1 0 -0.020101 5.496127 11.383149 39 1 0 -0.651945 6.446605 13.551986 40 1 0 1.174867 10.179385 12.455855 41 1 0 1.808899 9.212653 10.267047 42 1 0 5.278732 8.256689 4.810859 43 1 0 5.595396 6.522591 5.016243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245746 0.000000 3 F 5.951944 5.292153 0.000000 4 O 2.845861 4.923763 4.201601 0.000000 5 H 3.744494 5.126949 4.313134 0.981536 0.000000 6 N 7.596801 7.041697 4.061648 4.797180 4.075647 7 N 5.585355 6.055316 4.040803 2.739854 1.910390 8 N 5.634133 6.204311 2.977270 2.938880 2.485841 9 N 2.562883 5.662759 5.325719 4.204142 5.167978 10 N 9.352173 11.780896 12.254540 11.749480 12.726763 11 C 6.837275 6.570044 4.512777 4.002319 3.132798 12 C 6.900967 6.794414 3.014712 4.231934 3.728391 13 C 4.671505 6.139903 2.757965 2.414678 2.476551 14 C 3.356389 4.910943 2.959375 1.379088 1.913833 15 C 3.719709 3.692191 2.415597 2.485961 2.958834 16 C 3.617519 2.337402 3.602831 2.807141 3.190239 17 C 4.739036 1.344647 3.988952 4.125451 4.396750 18 C 5.668985 2.401962 3.558815 5.043826 5.341548 19 C 5.855267 3.583224 2.339829 4.857235 5.126074 20 C 5.130111 4.058351 1.353601 3.791071 4.065854 21 C 2.869495 4.873876 3.238247 2.400702 3.214713 22 C 1.743802 5.045997 4.663257 2.908998 3.875525 23 C 1.714972 6.074350 7.058860 4.514520 5.441500 24 C 2.543192 6.206861 6.650240 4.946338 5.920670 25 C 3.989221 7.223619 7.696419 6.400971 7.377678 26 C 4.705707 8.068515 9.029892 7.372744 8.335951 27 C 6.079566 9.154500 10.069649 8.703387 9.673062 28 C 6.767535 9.480144 9.958375 9.170680 10.148282 29 C 6.299396 8.779658 8.773006 8.418651 9.386729 30 C 4.984026 7.641705 7.563966 7.034983 8.002531 31 C 8.197073 10.736723 11.212916 10.596752 11.574221 32 H 7.352398 6.862045 5.487131 4.584155 3.633273 33 H 7.406496 7.252956 2.737510 4.923434 4.573403 34 H 3.017607 2.587238 4.482339 2.439896 2.839497 35 H 6.318895 2.661230 4.490208 6.026300 6.368699 36 H 3.733851 5.619396 3.029017 3.327193 4.060501 37 H 2.444685 6.689540 8.096048 5.282424 6.154300 38 H 4.431525 8.051569 9.368728 7.234332 8.165394 39 H 6.775466 9.895759 11.082368 9.497819 10.454975 40 H 7.123143 9.273274 8.913379 9.030820 9.980996 41 H 4.918526 7.250655 6.642654 6.581287 7.521452 42 H 5.267531 6.497726 2.223956 3.351865 3.512627 43 H 4.666371 6.967078 3.798589 2.601307 2.690497 6 7 8 9 10 6 N 0.000000 7 N 2.247638 0.000000 8 N 2.184397 1.354974 0.000000 9 N 8.197844 6.630627 6.149566 0.000000 10 N 15.698885 14.237249 13.664982 7.611654 0.000000 11 C 1.353760 1.319045 2.091558 7.830977 15.431858 12 C 1.321299 2.197955 1.339581 7.200875 14.602687 13 C 3.608949 2.433214 1.453655 4.892204 12.323612 14 C 4.483204 2.890351 2.442523 3.774902 11.368310 15 C 4.964638 3.795913 3.315060 3.604348 10.971944 16 C 5.587298 4.289855 4.231853 4.024711 11.128824 17 C 6.168425 5.236107 5.156159 4.838968 11.391457 18 C 6.432283 5.899451 5.522309 5.126703 11.274986 19 C 5.688647 5.399927 4.754826 5.073079 11.463776 20 C 4.802668 4.316078 3.553929 4.522387 11.463276 21 C 5.793027 4.353293 3.768812 2.409289 9.945566 22 C 7.090697 5.402211 5.044676 1.299104 8.870257 23 C 9.187273 7.247392 7.169112 2.303199 7.766202 24 C 9.310105 7.570336 7.251754 1.377652 6.860299 25 C 10.641167 8.983541 8.579157 2.458619 5.385855 26 C 11.817344 10.044924 9.752025 3.743088 4.826391 27 C 13.052272 11.344959 10.983813 4.878464 3.505832 28 C 13.232917 11.694415 11.182807 5.072183 2.591205 29 C 12.202569 10.805753 10.184523 4.219944 3.506284 30 C 10.875451 9.433793 8.845826 2.835792 4.827460 31 C 14.591938 13.098991 12.550720 6.472172 1.157522 32 H 2.150516 2.099985 3.132928 8.589241 16.196315 33 H 2.149182 3.226976 2.128955 7.345729 14.520875 34 H 5.902443 4.280879 4.497672 4.101912 11.203579 35 H 7.464395 6.980960 6.605617 5.585775 11.055531 36 H 6.046558 4.896463 4.044341 2.566707 9.704532 37 H 10.040481 8.017356 8.055469 3.346268 7.734421 38 H 11.857258 9.960677 9.809642 4.102905 5.626908 39 H 13.960183 12.182583 11.890647 5.843230 3.488304 40 H 12.521763 11.278951 10.552423 4.848544 3.489125 41 H 10.100675 8.806562 8.111337 2.457393 5.644125 42 H 3.934450 3.309115 2.068716 4.954250 12.123358 43 H 4.151322 2.778079 2.083241 5.079041 12.379935 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481928 2.538637 0.000000 14 C 4.070895 3.611985 1.516217 0.000000 15 C 4.720496 4.144227 2.695925 1.567981 0.000000 16 C 5.116263 5.057342 3.898180 2.589655 1.478400 17 C 5.834421 5.739508 4.984162 3.819872 2.449523 18 C 6.397220 5.871726 5.300962 4.368271 2.816587 19 C 5.874428 4.961634 4.502960 3.884550 2.437621 20 C 4.942433 3.921787 3.176039 2.672440 1.468760 21 C 5.500301 4.800129 2.594260 1.467374 1.580384 22 C 6.623021 6.177010 3.871081 2.617120 2.687381 23 C 8.502919 8.397739 6.064535 4.789396 4.902355 24 C 8.808775 8.382799 6.024590 4.833289 4.740830 25 C 10.211181 9.655208 7.301344 6.185113 5.972749 26 C 11.292240 10.882426 8.499334 7.339251 7.181476 27 C 12.584901 12.072719 9.697244 8.585143 8.355045 28 C 12.902935 12.175655 9.859239 8.844169 8.507672 29 C 11.977596 11.100278 8.855099 7.920846 7.522672 30 C 10.613667 9.797231 7.528456 6.552866 6.197521 31 C 14.299397 13.510966 11.215691 10.236603 9.863066 32 H 1.080589 3.137188 4.464569 4.892116 5.500380 33 H 3.150956 1.079889 2.879945 4.054632 4.431506 34 H 5.195467 5.483842 4.174845 2.766735 2.218506 35 H 7.453125 6.918820 6.345329 5.377940 3.813678 36 H 5.973241 4.902680 2.750862 2.174937 2.208854 37 H 9.268191 9.315243 7.001971 5.728551 5.882070 38 H 11.217610 11.003674 8.618535 7.404143 7.350158 39 H 13.432606 13.013954 10.621267 9.482134 9.287298 40 H 12.407920 11.373739 9.223760 8.393309 7.924264 41 H 9.942466 8.981393 6.797567 5.919194 5.502498 42 H 4.148705 2.668294 1.085134 2.174777 2.907747 43 H 3.892975 3.180754 1.092710 2.117059 3.557947 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411880 1.446140 0.000000 19 C 2.772571 2.378442 1.349007 0.000000 20 C 2.436824 2.723937 2.345385 1.333448 0.000000 21 C 2.639001 3.742986 4.083546 3.662180 2.647694 22 C 3.118532 4.179438 4.711528 4.633927 3.879994 23 C 4.785104 5.670582 6.419844 6.697446 6.157712 24 C 4.862028 5.630214 6.080593 6.236733 5.774418 25 C 6.107278 6.701697 6.966533 7.141327 6.828272 26 C 7.155041 7.721540 8.096335 8.395836 8.118228 27 C 8.360017 8.825246 9.067519 9.361591 9.174550 28 C 8.658092 9.038412 9.058791 9.245235 9.130496 29 C 7.822484 8.191439 8.070398 8.128034 8.011319 30 C 6.521071 6.991083 6.966548 7.000637 6.782317 31 C 10.017565 10.326192 10.263245 10.451511 10.406066 32 H 5.663695 6.312861 7.000927 6.629892 5.798562 33 H 5.513565 6.103005 5.986177 4.899046 3.914117 34 H 1.081343 2.108005 3.394890 3.853746 3.427200 35 H 3.307617 2.181853 1.088657 2.160202 3.324110 36 H 3.477844 4.397151 4.403657 3.725804 2.718615 37 H 5.620926 6.456238 7.292643 7.671422 7.171150 38 H 7.190174 7.817285 8.373583 8.754049 8.426300 39 H 9.207142 9.664578 9.977564 10.338946 10.161317 40 H 8.326529 8.617385 8.319693 8.282274 8.231976 41 H 5.995457 6.454855 6.287412 6.171955 5.937157 42 H 4.304652 5.236402 5.258220 4.251642 2.951456 43 H 4.680552 5.870350 6.284350 5.535391 4.205934 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615453 2.219636 1.365237 0.000000 25 C 4.864285 3.588323 2.539043 1.474583 0.000000 26 C 6.102823 4.727185 3.023624 2.507569 1.399437 27 C 7.283176 5.975518 4.405997 3.776837 2.419854 28 C 7.447336 6.306966 5.211373 4.269112 2.794650 29 C 6.478524 5.512634 4.953626 3.762258 2.420057 30 C 5.120029 4.128586 3.772887 2.484439 1.398628 31 C 8.822946 7.722900 6.621440 5.702783 4.228333 32 H 6.331517 7.342504 9.050896 9.478836 10.911699 33 H 5.010698 6.458491 8.787005 8.609266 9.786036 34 H 2.952400 3.073191 4.322056 4.697095 6.031824 35 H 4.930159 5.374184 6.847915 6.425675 7.132407 36 H 1.084756 2.125566 4.475303 3.907849 4.939745 37 H 4.931712 3.482992 1.079534 2.208829 2.944550 38 H 6.306998 4.852672 2.724089 2.737088 2.160561 39 H 8.228581 6.869501 5.064282 4.650165 3.402000 40 H 6.932062 6.144217 5.894671 4.629253 3.402384 41 H 4.457880 3.726133 4.039134 2.673899 2.143534 42 H 2.759946 4.148501 6.475223 6.207020 7.351408 43 H 3.058084 4.073732 6.035764 6.087734 7.361546 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783512 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452470 1.433683 2.452540 3.717617 32 H 11.926164 13.247705 13.643734 12.776348 11.401924 33 H 11.074109 12.194456 12.175059 11.023363 9.775621 34 H 6.937233 8.214206 8.682767 7.986838 6.666683 35 H 8.197618 9.056025 8.980155 8.023896 7.046025 36 H 6.270637 7.329688 7.304768 6.205586 4.916436 37 H 2.911665 4.247241 5.289120 5.314834 4.316032 38 H 1.083653 2.128537 3.381993 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402930 3.867032 40 H 3.867357 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631863 9.740208 9.747582 8.640794 7.374778 43 H 8.487594 9.693456 9.917306 8.980493 7.666624 31 32 33 34 35 31 C 0.000000 32 H 15.054409 0.000000 33 H 13.461851 4.166398 0.000000 34 H 10.073060 5.610068 6.085672 0.000000 35 H 10.098955 8.022996 6.978808 4.187791 0.000000 36 H 8.618839 6.900891 4.882273 3.961439 5.184852 37 H 6.628396 9.737030 9.759636 5.032271 7.665555 38 H 4.579112 11.772895 11.295689 6.812748 8.525582 39 H 2.673605 14.052543 13.176714 8.981726 9.941027 40 H 2.673769 13.255208 11.196409 8.610097 8.217699 41 H 4.593548 10.782938 8.885399 6.287683 6.416748 42 H 11.050116 5.198660 2.576491 4.789633 6.248936 43 H 11.272746 4.796783 3.545916 4.768904 7.313935 36 37 38 39 40 36 H 0.000000 37 H 5.545749 0.000000 38 H 6.633992 2.243055 0.000000 39 H 8.333258 4.693601 2.450813 0.000000 40 H 6.514200 6.336645 4.950915 4.297952 0.000000 41 H 4.097742 4.789948 4.289929 4.949505 2.475368 42 H 2.495269 7.476721 8.882192 10.717118 8.887318 43 H 3.194480 6.906379 8.551312 10.577993 9.394735 41 42 43 41 H 0.000000 42 H 6.536329 0.000000 43 H 7.010345 1.774699 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): 0.3202107 0.0637646 0.0616382 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 2859.4094771197 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000109 0.000069 -0.000047 Rot= 1.000000 -0.000001 0.000000 0.000004 Ang= -0.00 deg. B after Tr= -0.000140 0.000091 -0.000062 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2108 400. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1491. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1177 245. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 A.U. after 5 cycles NFock= 5 Conv=0.25D-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 -0.000000913 -0.000000354 -0.000000398 2 9 0.000000387 0.000001711 -0.000000556 3 9 0.000001451 -0.000000338 0.000000822 4 8 -0.000000261 -0.000000320 -0.000001388 5 1 -0.000000540 0.000000147 0.000000494 6 7 0.000001099 0.000000112 -0.000000123 7 7 0.000000128 -0.000000279 0.000000334 8 7 0.000000735 -0.000000409 -0.000000018 9 7 -0.000000270 -0.000000023 0.000000046 10 7 -0.000001720 0.000000767 0.000003361 11 6 0.000000136 -0.000000124 0.000000496 12 6 0.000000626 -0.000000346 0.000000807 13 6 -0.000000117 -0.000000400 0.000000209 14 6 0.000000380 -0.000000136 0.000000275 15 6 0.000000423 0.000000203 0.000001526 16 6 0.000000283 0.000001275 -0.000000230 17 6 0.000001178 0.000000892 -0.000000273 18 6 0.000001127 0.000002349 0.000000203 19 6 0.000001309 -0.000000231 0.000000141 20 6 0.000001214 0.000000896 0.000000287 21 6 0.000000021 -0.000000068 -0.000000904 22 6 -0.000000755 0.000000001 0.000000022 23 6 -0.000001177 0.000000089 -0.000000696 24 6 -0.000000784 -0.000000174 -0.000000237 25 6 -0.000000649 -0.000000114 -0.000000323 26 6 -0.000001253 -0.000000432 -0.000000697 27 6 -0.000001378 -0.000000180 0.000000027 28 6 -0.000000788 -0.000000678 -0.000000182 29 6 -0.000000192 0.000000015 0.000000391 30 6 -0.000000220 -0.000000625 0.000000005 31 6 0.000000581 -0.000001772 -0.000003882 32 1 0.000000199 0.000000330 0.000000089 33 1 0.000001326 -0.000000791 0.000001003 34 1 -0.000000045 0.000001056 -0.000000411 35 1 0.000001706 0.000001408 0.000000222 36 1 0.000000547 -0.000000749 0.000000370 37 1 -0.000001500 0.000000238 -0.000000914 38 1 -0.000001532 0.000000233 -0.000000659 39 1 -0.000001454 -0.000000108 -0.000000793 40 1 0.000000155 -0.000000804 0.000000260 41 1 0.000000092 -0.000000482 0.000000323 42 1 0.000000726 -0.000000822 0.000000680 43 1 -0.000000281 -0.000000963 0.000000291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003882 RMS 0.000000876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003839 RMS 0.000000297 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 25 26 27 28 29 30 38 39 48 73 89 102 103 106 107 DE= -3.49D-10 DEPred=-4.30D-10 R= 8.11D-01 Trust test= 8.11D-01 RLast= 3.83D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 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 --- 0.00005 0.00169 0.00208 0.00346 0.00616 Eigenvalues --- 0.01082 0.01341 0.01495 0.01626 0.01830 Eigenvalues --- 0.01873 0.01934 0.02009 0.02036 0.02102 Eigenvalues --- 0.02114 0.02155 0.02170 0.02185 0.02195 Eigenvalues --- 0.02215 0.02233 0.02237 0.02326 0.02423 Eigenvalues --- 0.02438 0.02524 0.02539 0.02645 0.02792 Eigenvalues --- 0.03154 0.03688 0.04462 0.05071 0.05271 Eigenvalues --- 0.05522 0.05896 0.06157 0.06714 0.07285 Eigenvalues --- 0.07519 0.07972 0.09150 0.09990 0.12028 Eigenvalues --- 0.13097 0.13947 0.15434 0.15837 0.15920 Eigenvalues --- 0.15952 0.16001 0.16004 0.16016 0.16130 Eigenvalues --- 0.16668 0.17532 0.19664 0.20203 0.21482 Eigenvalues --- 0.21927 0.22476 0.22586 0.22918 0.23721 Eigenvalues --- 0.24026 0.24195 0.24274 0.24459 0.24969 Eigenvalues --- 0.25095 0.25604 0.26099 0.26741 0.28201 Eigenvalues --- 0.28792 0.29728 0.30334 0.31751 0.32227 Eigenvalues --- 0.32963 0.33553 0.34386 0.34933 0.35040 Eigenvalues --- 0.35145 0.35302 0.35360 0.35405 0.35474 Eigenvalues --- 0.35508 0.35585 0.35654 0.35862 0.35884 Eigenvalues --- 0.36016 0.36141 0.36635 0.39484 0.41379 Eigenvalues --- 0.42765 0.43052 0.43618 0.46027 0.46392 Eigenvalues --- 0.46813 0.47410 0.47981 0.48596 0.49273 Eigenvalues --- 0.50419 0.51110 0.51708 0.53115 0.53405 Eigenvalues --- 0.54114 0.55794 0.57057 0.58946 0.60560 Eigenvalues --- 0.64698 0.66895 1.33743 Eigenvalue 1 is 4.56D-05 Eigenvector: D88 D75 D86 D87 D85 1 -0.32645 -0.31368 -0.31208 -0.30447 -0.29010 D77 D79 D76 D78 D80 1 -0.28935 -0.27623 -0.25375 -0.22942 -0.21630 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-3.95470664D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39086 0.29385 0.31529 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004326 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.24083 -0.00000 -0.00000 0.00000 -0.00000 3.24083 R3 2.54101 0.00000 0.00000 -0.00000 0.00000 2.54102 R4 2.55794 0.00000 -0.00000 0.00000 0.00000 2.55794 R5 1.85483 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60610 0.00000 -0.00000 0.00000 -0.00000 2.60610 R7 2.55824 0.00000 0.00000 -0.00000 0.00000 2.55824 R8 2.49689 0.00000 0.00000 -0.00000 0.00000 2.49689 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 -0.00000 -0.00000 2.49263 R11 2.53144 -0.00000 -0.00000 0.00000 -0.00000 2.53144 R12 2.74701 -0.00000 -0.00000 0.00000 0.00000 2.74701 R13 2.45495 0.00000 -0.00000 -0.00000 -0.00000 2.45495 R14 2.60338 0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 -0.00000 -0.00000 0.00000 -0.00000 2.86523 R19 2.05061 0.00000 -0.00000 0.00000 -0.00000 2.05061 R20 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96305 -0.00000 0.00001 -0.00000 0.00000 2.96306 R22 2.77293 -0.00000 -0.00000 0.00000 0.00000 2.77293 R23 2.79377 -0.00000 -0.00000 0.00000 0.00000 2.79377 R24 2.77555 -0.00000 0.00000 0.00000 0.00000 2.77556 R25 2.98649 -0.00000 -0.00001 -0.00000 -0.00001 2.98648 R26 2.54024 -0.00000 -0.00000 -0.00000 -0.00000 2.54024 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73281 0.00000 -0.00000 0.00000 0.00000 2.73281 R29 2.54925 -0.00000 0.00000 -0.00000 -0.00000 2.54925 R30 2.05726 -0.00000 -0.00000 -0.00000 -0.00000 2.05726 R31 2.51985 -0.00000 0.00000 -0.00000 -0.00000 2.51985 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.04989 -0.00000 0.00000 -0.00000 0.00000 2.04989 R34 2.57992 0.00000 -0.00000 0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 -0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 -0.00000 0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 -0.00000 0.00000 2.61407 R40 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R41 2.64280 -0.00000 -0.00000 0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 -0.00000 0.00000 0.00000 2.64082 R44 2.70927 -0.00000 -0.00000 0.00000 -0.00000 2.70927 R45 2.61590 0.00000 0.00000 -0.00000 0.00000 2.61590 R46 2.04818 -0.00000 -0.00000 0.00000 -0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 -0.00000 -0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 0.00000 0.00000 -0.00000 0.00000 1.86980 A3 1.79679 -0.00000 0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 0.00000 -0.00000 -0.00000 1.79616 A5 1.90786 0.00000 0.00000 -0.00000 0.00000 1.90786 A6 2.09492 -0.00000 -0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 0.00000 -0.00000 0.00000 0.00000 2.28028 A8 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A9 1.99788 0.00000 -0.00000 0.00000 0.00000 1.99789 A10 2.15941 -0.00000 0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 -0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 -0.00000 -0.00000 0.00000 0.00000 1.92604 A13 2.21201 0.00000 0.00000 -0.00000 0.00000 2.21201 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93105 -0.00000 -0.00000 0.00000 0.00000 1.93105 A16 1.88965 0.00000 0.00000 0.00000 0.00000 1.88965 A17 1.90190 -0.00000 -0.00000 -0.00000 -0.00000 1.90190 A18 1.96151 0.00000 0.00000 0.00000 0.00000 1.96151 A19 1.87389 -0.00000 0.00000 -0.00000 -0.00000 1.87389 A20 1.90506 -0.00000 -0.00000 -0.00000 -0.00000 1.90506 A21 1.97114 -0.00000 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-0.00000 -0.00001 0.00025 D91 0.00011 0.00000 -0.00000 -0.00000 -0.00000 0.00010 D92 -3.14132 0.00000 -0.00001 -0.00000 -0.00001 -3.14133 D93 -3.14144 -0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D95 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D98 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14120 0.00000 0.00000 0.00000 0.00001 3.14120 D100 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00026 D101 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D104 0.00019 -0.00000 0.00000 0.00000 0.00000 0.00019 D105 0.00013 0.00000 -0.00000 -0.00000 -0.00000 0.00013 D106 3.14158 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 0.00000 0.00000 -0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 -0.00000 0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 0.00000 -0.00000 3.14148 D112 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000225 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-7.384734D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732991 5.276215 7.319064 2 9 0 -1.124212 7.878438 3.771807 3 9 0 3.834157 9.718472 3.960915 4 8 0 3.139134 5.677427 4.877604 5 1 0 3.376319 5.429707 3.957937 6 7 0 5.318610 7.406512 0.969543 7 7 0 4.495096 6.001961 2.519041 8 7 0 4.997057 7.113090 3.110127 9 7 0 2.016968 7.547541 8.471805 10 7 0 -0.448141 9.374179 15.437717 11 6 0 4.708258 6.228152 1.237136 12 6 0 5.478255 7.936418 2.169354 13 6 0 4.934062 7.260084 4.554958 14 6 0 3.530428 6.987303 5.059256 15 6 0 2.380815 8.044520 4.920496 16 6 0 1.044592 7.520281 4.566451 17 6 0 0.090863 8.347847 4.105459 18 6 0 0.283473 9.778378 4.193810 19 6 0 1.558944 10.217541 4.182596 20 6 0 2.589606 9.395880 4.384311 21 6 0 3.039588 7.615151 6.291356 22 6 0 2.290485 6.927909 7.363240 23 6 0 1.090006 5.482133 8.895546 24 6 0 1.333199 6.743669 9.357341 25 6 0 0.942604 7.293539 10.668628 26 6 0 0.246671 6.522419 11.606431 27 6 0 -0.113148 7.052106 12.832604 28 6 0 0.221098 8.374174 13.142839 29 6 0 0.916050 9.154781 12.215157 30 6 0 1.270740 8.614336 10.991091 31 6 0 -0.149284 8.927524 14.412511 32 1 0 4.413408 5.518997 0.476981 33 1 0 5.925081 8.892311 2.399082 34 1 0 0.837682 6.466697 4.694711 35 1 0 -0.579321 10.398610 4.430606 36 1 0 3.646645 8.420312 6.691225 37 1 0 0.580420 4.667288 9.387219 38 1 0 -0.020198 5.496161 11.383099 39 1 0 -0.652064 6.446643 13.551926 40 1 0 1.174932 10.179360 12.455882 41 1 0 1.808989 9.212622 10.267085 42 1 0 5.278735 8.256701 4.810833 43 1 0 5.595406 6.522605 5.016220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245780 0.000000 3 F 5.951950 5.292155 0.000000 4 O 2.845862 4.923754 4.201598 0.000000 5 H 3.744498 5.126959 4.313134 0.981535 0.000000 6 N 7.596792 7.041687 4.061658 4.797166 4.075629 7 N 5.585352 6.055345 4.040828 2.739850 1.910381 8 N 5.634127 6.204314 2.977280 2.938875 2.485830 9 N 2.562884 5.662727 5.325715 4.204148 5.167984 10 N 9.352175 11.780822 12.254533 11.749489 12.726771 11 C 6.837269 6.570061 4.512799 4.002306 3.132783 12 C 6.900957 6.794394 3.014709 4.231921 3.728373 13 C 4.671496 6.139899 2.757961 2.414678 2.476545 14 C 3.356387 4.910939 2.959373 1.379088 1.913834 15 C 3.719720 3.692192 2.415598 2.485964 2.958851 16 C 3.617541 2.337401 3.602831 2.807140 3.190258 17 C 4.739068 1.344647 3.988954 4.125446 4.396763 18 C 5.669020 2.401965 3.558818 5.043826 5.341561 19 C 5.855291 3.583222 2.339830 4.857229 5.126078 20 C 5.130127 4.058354 1.353601 3.791070 4.065862 21 C 2.869495 4.873877 3.238248 2.400704 3.214716 22 C 1.743802 5.045994 4.663258 2.909002 3.875530 23 C 1.714972 6.074351 7.058861 4.514523 5.441504 24 C 2.543193 6.206832 6.650237 4.946343 5.920676 25 C 3.989221 7.223570 7.696414 6.400978 7.377684 26 C 4.705708 8.068423 9.029879 7.372752 8.335958 27 C 6.079567 9.154404 10.069636 8.703396 9.673070 28 C 6.767535 9.480077 9.958366 9.170687 10.148288 29 C 6.299396 8.779629 8.773004 8.418656 9.386735 30 C 4.984026 7.641689 7.563967 7.034988 8.002537 31 C 8.197074 10.736650 11.212906 10.596758 11.574227 32 H 7.352392 6.862075 5.487159 4.584142 3.633259 33 H 7.406484 7.252920 2.737486 4.923420 4.573384 34 H 3.017624 2.587236 4.482338 2.439893 2.839518 35 H 6.318933 2.661238 4.490209 6.026299 6.368712 36 H 3.733845 5.619404 3.029021 3.327192 4.060499 37 H 2.444684 6.689552 8.096051 5.282426 6.154303 38 H 4.431526 8.051450 9.368712 7.234341 8.165401 39 H 6.775467 9.895640 11.082352 9.497827 10.454982 40 H 7.123143 9.273266 8.913380 9.030824 9.981001 41 H 4.918526 7.250679 6.642662 6.581291 7.521457 42 H 5.267525 6.497721 2.223947 3.351866 3.512622 43 H 4.666351 6.967074 3.798583 2.601310 2.690490 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197845 6.630636 6.149575 0.000000 10 N 15.698891 14.237262 13.664998 7.611656 0.000000 11 C 1.353761 1.319045 2.091558 7.830980 15.431864 12 C 1.321300 2.197955 1.339581 7.200877 14.602698 13 C 3.608950 2.433212 1.453655 4.892214 12.323633 14 C 4.483201 2.890359 2.442525 3.774906 11.368317 15 C 4.964648 3.795947 3.315075 3.604326 10.971915 16 C 5.587300 4.289891 4.231863 4.024679 11.128773 17 C 6.168421 5.236140 5.156166 4.838940 11.391397 18 C 6.432282 5.899486 5.522319 5.126683 11.274931 19 C 5.688645 5.399955 4.754832 5.073066 11.463742 20 C 4.802675 4.316110 3.553941 4.522375 11.463252 21 C 5.793027 4.353302 3.768815 2.409291 9.945570 22 C 7.090695 5.402217 5.044680 1.299104 8.870258 23 C 9.187266 7.247391 7.169111 2.303199 7.766203 24 C 9.310103 7.570341 7.251759 1.377652 6.860300 25 C 10.641167 8.983548 8.579166 2.458619 5.385856 26 C 11.817343 10.044932 9.752038 3.743088 4.826391 27 C 13.052272 11.344968 10.983828 4.878465 3.505832 28 C 13.232919 11.694424 11.182819 5.072183 2.591207 29 C 12.202574 10.805763 10.184532 4.219944 3.506286 30 C 10.875455 9.433801 8.845834 2.835792 4.827462 31 C 14.591941 13.099001 12.550733 6.472171 1.157524 32 H 2.150516 2.099984 3.132927 8.589244 16.196317 33 H 2.149183 3.226976 2.128954 7.345728 14.520887 34 H 5.902444 4.280910 4.497680 4.101874 11.203524 35 H 7.464395 6.980995 6.605626 5.585749 11.055458 36 H 6.046561 4.896468 4.044342 2.566718 9.704548 37 H 10.040472 8.017351 8.055465 3.346268 7.734422 38 H 11.857254 9.960684 9.809657 4.102906 5.626907 39 H 13.960181 12.182592 11.890664 5.843230 3.488303 40 H 12.521771 11.278961 10.552431 4.848543 3.489129 41 H 10.100681 8.806571 8.111341 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954265 12.123388 43 H 4.151326 2.778067 2.083239 5.079053 12.379965 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481926 2.538638 0.000000 14 C 4.070896 3.611979 1.516217 0.000000 15 C 4.720522 4.144226 2.695928 1.567983 0.000000 16 C 5.116287 5.057333 3.898180 2.589653 1.478400 17 C 5.834442 5.739492 4.984159 3.819871 2.449525 18 C 6.397245 5.871712 5.300963 4.368273 2.816590 19 C 5.874447 4.961619 4.502957 3.884548 2.437619 20 C 4.942458 3.921780 3.176037 2.672440 1.468761 21 C 5.500305 4.800126 2.594259 1.467374 1.580378 22 C 6.623023 6.177007 3.871083 2.617121 2.687374 23 C 8.502913 8.397733 6.064535 4.789396 4.902351 24 C 8.808774 8.382798 6.024598 4.833291 4.740813 25 C 10.211182 9.655210 7.301357 6.185116 5.972725 26 C 11.292238 10.882431 8.499356 7.339256 7.181441 27 C 12.584900 12.072726 9.697268 8.585148 8.355010 28 C 12.902937 12.175661 9.859256 8.844173 8.507642 29 C 11.977602 11.100284 8.855108 7.920849 7.522652 30 C 10.613672 9.797235 7.528462 6.552869 6.197506 31 C 14.299400 13.510973 11.215709 10.236607 9.863035 32 H 1.080589 3.137188 4.464567 4.892118 5.500411 33 H 3.150956 1.079889 2.879946 4.054621 4.431490 34 H 5.195487 5.483833 4.174844 2.766732 2.218505 35 H 7.453151 6.918806 6.345328 5.377941 3.813677 36 H 5.973246 4.902680 2.750855 2.174935 2.208852 37 H 9.268182 9.315234 7.001967 5.728550 5.882069 38 H 11.217605 11.003679 8.618563 7.404150 7.350118 39 H 13.432603 13.013961 10.621295 9.482140 9.287257 40 H 12.407929 11.373744 9.223764 8.393310 7.924250 41 H 9.942474 8.981395 6.797564 5.919195 5.502496 42 H 4.148706 2.668296 1.085134 2.174779 2.907746 43 H 3.892969 3.180761 1.092710 2.117057 3.557947 16 17 18 19 20 16 C 0.000000 17 C 1.344238 0.000000 18 C 2.411880 1.446141 0.000000 19 C 2.772564 2.378438 1.349006 0.000000 20 C 2.436824 2.723939 2.345388 1.333446 0.000000 21 C 2.638997 3.742989 4.083555 3.662186 2.647696 22 C 3.118522 4.179437 4.711535 4.633932 3.879996 23 C 4.785099 5.670585 6.419856 6.697454 6.157715 24 C 4.862000 5.630191 6.080579 6.236725 5.774410 25 C 6.107239 6.701657 6.966502 7.141307 6.828257 26 C 7.154979 7.721466 8.096270 8.395792 8.118198 27 C 8.359954 8.825170 9.067449 9.361544 9.174519 28 C 8.658043 9.038357 9.058742 9.245204 9.130473 29 C 7.822456 8.191415 8.070381 8.128026 8.011309 30 C 6.521050 6.991070 6.966544 7.000638 6.782313 31 C 10.017513 10.326133 10.263191 10.451476 10.406040 32 H 5.663729 6.312894 7.000964 6.629921 5.798594 33 H 5.513541 6.102972 5.986143 4.899011 3.914092 34 H 1.081342 2.108004 3.394890 3.853739 3.427199 35 H 3.307615 2.181855 1.088656 2.160202 3.324110 36 H 3.477844 4.397160 4.403675 3.725822 2.718624 37 H 5.620928 6.456250 7.292662 7.671435 7.171157 38 H 7.190099 7.817191 8.373498 8.753991 8.426263 39 H 9.207067 9.664484 9.977476 10.338886 10.161278 40 H 8.326512 8.617378 8.319695 8.282281 8.231974 41 H 5.995460 6.454876 6.287444 6.171984 5.937169 42 H 4.304649 5.236398 5.258218 4.251637 2.951451 43 H 4.680552 5.870348 6.284350 5.535386 4.205930 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219635 1.365237 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447337 6.306966 5.211373 4.269112 2.794650 29 C 6.478526 5.512634 4.953627 3.762258 2.420058 30 C 5.120030 4.128586 3.772886 2.484439 1.398628 31 C 8.822947 7.722899 6.621440 5.702782 4.228332 32 H 6.331523 7.342506 9.050889 9.478834 10.911697 33 H 5.010689 6.458485 8.786997 8.609264 9.786038 34 H 2.952391 3.073174 4.322042 4.697060 6.031779 35 H 4.930166 5.374188 6.847926 6.425656 7.132365 36 H 1.084756 2.125568 4.475302 3.907856 4.939756 37 H 4.931712 3.482991 1.079533 2.208829 2.944551 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228583 6.869501 5.064283 4.650165 3.402000 40 H 6.932063 6.144216 5.894671 4.629253 3.402384 41 H 4.457882 3.726133 4.039134 2.673899 2.143534 42 H 2.759948 4.148506 6.475227 6.207033 7.351427 43 H 3.058077 4.073730 6.035759 6.087743 7.361564 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433683 2.452539 3.717616 32 H 11.926156 13.247699 13.643733 12.776353 11.401929 33 H 11.074115 12.194464 12.175066 11.023367 9.775622 34 H 6.937166 8.214139 8.682714 7.986804 6.666656 35 H 8.197536 9.055936 8.980091 8.023870 7.046015 36 H 6.270652 7.329704 7.304782 6.205596 4.916444 37 H 2.911666 4.247242 5.289121 5.314835 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631892 9.740239 9.747606 8.640809 7.374789 43 H 8.487630 9.693494 9.917330 8.980502 7.666627 31 32 33 34 35 31 C 0.000000 32 H 15.054408 0.000000 33 H 13.461859 4.166398 0.000000 34 H 10.073004 5.610097 6.085651 0.000000 35 H 10.098884 8.023035 6.978773 4.187790 0.000000 36 H 8.618852 6.900896 4.882269 3.961433 5.184867 37 H 6.628397 9.737019 9.759626 5.032265 7.665576 38 H 4.579111 11.772883 11.295696 6.812667 8.525478 39 H 2.673605 14.052534 13.176724 8.981648 9.940916 40 H 2.673769 13.255217 11.196412 8.610074 8.217696 41 H 4.593547 10.782949 8.885397 6.287677 6.416781 42 H 11.050141 5.198661 2.576491 4.789629 6.248933 43 H 11.272772 4.796774 3.545928 4.768903 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634009 2.243058 0.000000 39 H 8.333276 4.693602 2.450813 0.000000 40 H 6.514207 6.336645 4.950915 4.297953 0.000000 41 H 4.097744 4.789948 4.289929 4.949505 2.475368 42 H 2.495267 7.476721 8.882227 10.717154 8.887328 43 H 3.194464 6.906369 8.551359 10.578040 9.394734 41 42 43 41 H 0.000000 42 H 6.536330 0.000000 43 H 7.010330 1.774698 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): 0.3202114 0.0637647 0.0616382 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 2859.4094618476 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000067 -0.000041 0.000028 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 193. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1152 222. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 193. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2021 711. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000001000 0.000000157 -0.000000446 2 9 0.000000830 0.000002024 -0.000000437 3 9 0.000001466 -0.000000031 0.000000618 4 8 -0.000000397 0.000000050 -0.000000272 5 1 -0.000000401 -0.000000011 -0.000000269 6 7 0.000000805 -0.000000120 0.000000762 7 7 -0.000000037 0.000000014 -0.000000050 8 7 0.000000277 -0.000000241 0.000000553 9 7 -0.000000191 -0.000000277 -0.000000167 10 7 -0.000000528 -0.000000702 -0.000000410 11 6 0.000000395 -0.000000208 0.000000005 12 6 0.000001078 -0.000000383 0.000000501 13 6 0.000000467 -0.000000736 0.000000358 14 6 0.000000002 -0.000000180 0.000000124 15 6 0.000000393 0.000000299 0.000000062 16 6 0.000000518 0.000000933 -0.000000157 17 6 0.000000390 0.000001255 -0.000000284 18 6 0.000001324 0.000001126 0.000000193 19 6 0.000001709 0.000000858 0.000000315 20 6 0.000000884 0.000000236 0.000000462 21 6 0.000000193 -0.000000198 0.000000116 22 6 -0.000000383 -0.000000070 -0.000000065 23 6 -0.000001192 0.000000012 -0.000000579 24 6 -0.000000775 -0.000000218 -0.000000260 25 6 -0.000000716 -0.000000283 -0.000000244 26 6 -0.000001217 -0.000000092 -0.000000447 27 6 -0.000001101 -0.000000140 -0.000000484 28 6 -0.000000678 -0.000000338 -0.000000093 29 6 -0.000000277 -0.000000624 0.000000101 30 6 -0.000000222 -0.000000304 0.000000122 31 6 -0.000000767 -0.000000448 0.000000083 32 1 0.000000164 0.000000303 -0.000000062 33 1 0.000001215 -0.000000644 0.000000868 34 1 -0.000000127 0.000000951 -0.000000393 35 1 0.000001480 0.000001593 0.000000104 36 1 0.000000386 -0.000000522 0.000000437 37 1 -0.000001591 0.000000173 -0.000000769 38 1 -0.000001555 -0.000000015 -0.000000758 39 1 -0.000001503 -0.000000140 -0.000000669 40 1 0.000000139 -0.000000641 0.000000324 41 1 0.000000099 -0.000000491 0.000000221 42 1 0.000000594 -0.000000884 0.000000629 43 1 -0.000000151 -0.000001043 0.000000357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002024 RMS 0.000000659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000375 RMS 0.000000059 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 25 26 28 39 106 107 108 DE= -4.87D-11 DEPred=-7.38D-11 R= 6.59D-01 Trust test= 6.59D-01 RLast= 2.07D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 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 --- 0.00014 0.00096 0.00187 0.00270 0.00507 Eigenvalues --- 0.00872 0.01113 0.01518 0.01623 0.01781 Eigenvalues --- 0.01863 0.01922 0.01962 0.02013 0.02043 Eigenvalues --- 0.02104 0.02125 0.02156 0.02171 0.02191 Eigenvalues --- 0.02218 0.02233 0.02241 0.02323 0.02371 Eigenvalues --- 0.02456 0.02524 0.02538 0.02657 0.02773 Eigenvalues --- 0.02930 0.03450 0.03909 0.04982 0.05297 Eigenvalues --- 0.05620 0.05754 0.05991 0.06654 0.06907 Eigenvalues --- 0.07327 0.07965 0.09151 0.09916 0.12100 Eigenvalues --- 0.13122 0.13768 0.15543 0.15809 0.15931 Eigenvalues --- 0.15954 0.15996 0.16002 0.16017 0.16114 Eigenvalues --- 0.16485 0.17540 0.19486 0.20269 0.21460 Eigenvalues --- 0.21915 0.22363 0.22504 0.22735 0.23708 Eigenvalues --- 0.24026 0.24259 0.24458 0.24493 0.24966 Eigenvalues --- 0.25072 0.25545 0.26003 0.26854 0.28385 Eigenvalues --- 0.28937 0.29925 0.30608 0.31749 0.31863 Eigenvalues --- 0.32956 0.33763 0.34439 0.34927 0.35048 Eigenvalues --- 0.35177 0.35335 0.35375 0.35399 0.35475 Eigenvalues --- 0.35506 0.35571 0.35681 0.35863 0.35911 Eigenvalues --- 0.35999 0.36104 0.36533 0.40076 0.41220 Eigenvalues --- 0.42503 0.42772 0.43623 0.46064 0.46569 Eigenvalues --- 0.46865 0.47554 0.47925 0.48514 0.49515 Eigenvalues --- 0.50995 0.51480 0.51912 0.53188 0.53375 Eigenvalues --- 0.54184 0.56077 0.57021 0.59052 0.61009 Eigenvalues --- 0.64543 0.66571 1.32325 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-3.64887382D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36358153D-04 Quartic linear search produced a step of -0.22256. Iteration 1 RMS(Cart)= 0.00024162 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 -0.00000 0.00001 0.00001 3.29532 R2 3.24083 -0.00000 0.00000 0.00000 0.00000 3.24083 R3 2.54102 -0.00000 -0.00000 0.00000 0.00000 2.54102 R4 2.55794 0.00000 -0.00000 0.00001 0.00001 2.55794 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60610 0.00000 0.00000 -0.00000 -0.00000 2.60610 R7 2.55824 0.00000 -0.00000 0.00000 0.00000 2.55824 R8 2.49689 -0.00000 -0.00000 -0.00001 -0.00001 2.49689 R9 2.56053 0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53144 -0.00000 0.00000 0.00000 0.00000 2.53144 R12 2.74701 -0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 0.00000 -0.00001 -0.00001 2.45494 R14 2.60338 0.00000 -0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 0.00000 0.00000 2.18740 R16 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04201 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86523 -0.00000 0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 -0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06493 R21 2.96306 0.00000 -0.00000 0.00002 0.00002 2.96308 R22 2.77293 0.00000 -0.00000 -0.00001 -0.00001 2.77293 R23 2.79377 -0.00000 -0.00000 -0.00001 -0.00001 2.79376 R24 2.77556 0.00000 -0.00000 -0.00000 -0.00000 2.77556 R25 2.98648 0.00000 0.00000 -0.00001 -0.00001 2.98647 R26 2.54024 0.00000 0.00000 0.00000 0.00000 2.54024 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73281 -0.00000 -0.00000 -0.00001 -0.00001 2.73280 R29 2.54925 0.00000 0.00000 0.00000 0.00000 2.54926 R30 2.05726 0.00000 0.00000 0.00000 0.00000 2.05726 R31 2.51985 -0.00000 0.00000 0.00000 0.00000 2.51985 R32 2.79168 0.00000 -0.00000 0.00000 0.00000 2.79168 R33 2.04989 0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 -0.00000 0.00000 -0.00000 2.64455 R38 2.64302 0.00000 0.00000 0.00000 0.00000 2.64303 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R41 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 -0.00000 -0.00000 -0.00000 2.64082 R44 2.70927 -0.00000 0.00000 -0.00001 -0.00001 2.70926 R45 2.61590 -0.00000 -0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 0.00000 0.00000 -0.00001 -0.00001 1.55364 A2 1.86980 0.00000 -0.00000 0.00000 0.00000 1.86980 A3 1.79678 0.00000 0.00000 -0.00001 -0.00001 1.79677 A4 1.79616 0.00000 0.00000 -0.00002 -0.00002 1.79614 A5 1.90786 -0.00000 -0.00000 0.00001 0.00001 1.90787 A6 2.09492 0.00000 0.00000 -0.00001 -0.00001 2.09491 A7 2.28028 0.00000 -0.00000 0.00000 0.00000 2.28028 A8 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A9 1.99789 -0.00000 -0.00000 0.00002 0.00002 1.99791 A10 2.15941 0.00000 0.00000 -0.00002 -0.00002 2.15939 A11 2.12589 0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 -0.00000 -0.00000 0.00000 0.00000 1.92605 A13 2.21201 0.00000 -0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93105 -0.00000 -0.00000 0.00000 0.00000 1.93105 A16 1.88965 0.00000 -0.00000 -0.00000 -0.00000 1.88965 A17 1.90190 0.00000 0.00000 -0.00000 -0.00000 1.90190 A18 1.96151 0.00000 -0.00000 -0.00000 -0.00001 1.96151 A19 1.87389 -0.00000 0.00000 0.00001 0.00001 1.87389 A20 1.90506 -0.00000 0.00000 -0.00000 -0.00000 1.90506 A21 1.97114 -0.00000 -0.00000 0.00000 0.00000 1.97114 A22 2.00505 -0.00000 -0.00000 0.00002 0.00002 2.00507 A23 2.00654 0.00000 -0.00000 0.00002 0.00002 2.00656 A24 2.12704 0.00000 -0.00000 -0.00001 -0.00001 2.12703 A25 2.10826 -0.00000 0.00000 -0.00003 -0.00003 2.10824 A26 2.03172 -0.00000 0.00000 -0.00004 -0.00003 2.03168 A27 2.15129 0.00000 0.00000 -0.00000 -0.00000 2.15129 A28 1.94692 0.00000 0.00000 0.00001 0.00001 1.94693 A29 2.08076 -0.00000 -0.00000 -0.00002 -0.00002 2.08074 A30 2.10293 -0.00000 -0.00000 0.00004 0.00004 2.10297 A31 2.10028 0.00000 -0.00000 0.00001 0.00001 2.10028 A32 2.08293 -0.00000 0.00000 -0.00000 -0.00000 2.08292 A33 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A34 2.10750 0.00000 0.00000 -0.00000 -0.00000 2.10749 A35 2.07241 0.00000 -0.00000 0.00001 0.00001 2.07242 A36 2.08696 -0.00000 0.00000 -0.00001 -0.00001 2.08695 A37 2.03471 0.00000 0.00000 0.00001 0.00001 2.03472 A38 2.06157 -0.00000 -0.00000 0.00000 0.00000 2.06157 A39 2.17204 -0.00000 -0.00000 -0.00001 -0.00001 2.17203 A40 2.12815 -0.00000 -0.00000 -0.00000 -0.00001 2.12814 A41 2.05348 0.00000 -0.00000 -0.00001 -0.00001 2.05347 A42 2.11354 -0.00000 -0.00000 0.00000 0.00000 2.11355 A43 2.10864 0.00000 0.00000 0.00001 0.00001 2.10865 A44 2.18929 -0.00000 -0.00000 0.00003 0.00003 2.18932 A45 2.02630 0.00000 0.00000 -0.00003 -0.00003 2.02627 A46 2.14647 -0.00000 0.00000 -0.00006 -0.00006 2.14641 A47 1.92983 0.00000 -0.00000 0.00002 0.00002 1.92985 A48 1.94079 -0.00000 -0.00000 0.00002 0.00002 1.94080 A49 1.98896 -0.00000 -0.00000 0.00000 0.00000 1.98896 A50 2.19489 0.00000 0.00000 -0.00001 -0.00001 2.19489 A51 2.09905 0.00000 -0.00000 0.00000 0.00000 2.09906 A52 1.93382 -0.00000 -0.00000 0.00000 0.00000 1.93382 A53 2.10020 0.00000 0.00000 0.00000 0.00000 2.10020 A54 2.24914 -0.00000 -0.00000 -0.00000 -0.00000 2.24914 A55 1.99344 0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 0.00000 0.00000 -0.00000 -0.00000 2.07771 A57 2.21203 -0.00000 -0.00000 0.00000 0.00000 2.21203 A58 2.12019 -0.00000 -0.00000 0.00000 0.00000 2.12019 A59 2.08866 0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 -0.00000 0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 -0.00000 -0.00000 -0.00000 -0.00000 2.10873 A62 2.10157 0.00000 -0.00000 0.00000 0.00000 2.10157 A63 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 A64 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A65 2.09876 -0.00000 0.00000 -0.00001 -0.00001 2.09876 A66 2.09412 -0.00000 -0.00000 0.00000 0.00000 2.09413 A67 2.09399 0.00000 -0.00000 -0.00000 -0.00000 2.09399 A68 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09528 0.00000 0.00000 -0.00000 -0.00000 2.09528 A70 2.09018 0.00000 0.00000 0.00000 0.00000 2.09018 A71 2.09368 -0.00000 -0.00000 0.00000 0.00000 2.09369 A72 2.09932 -0.00000 -0.00000 -0.00001 -0.00001 2.09932 A73 2.10883 -0.00000 -0.00000 -0.00000 -0.00000 2.10883 A74 2.07645 0.00000 -0.00000 0.00000 0.00000 2.07645 A75 2.09791 0.00000 0.00000 -0.00000 -0.00000 2.09790 A76 3.14156 0.00000 0.00000 0.00009 0.00009 3.14165 A77 3.14184 0.00000 0.00000 0.00001 0.00001 3.14185 D1 0.00921 -0.00000 -0.00000 0.00003 0.00003 0.00923 D2 3.12518 -0.00000 0.00000 0.00006 0.00006 3.12524 D3 -0.00784 0.00000 -0.00000 -0.00003 -0.00003 -0.00787 D4 3.14003 0.00000 -0.00000 -0.00007 -0.00007 3.13996 D5 -0.81323 -0.00000 -0.00001 -0.00002 -0.00002 -0.81325 D6 1.73356 0.00000 -0.00001 -0.00001 -0.00001 1.73355 D7 2.95456 0.00000 -0.00000 -0.00000 -0.00001 2.95455 D8 -0.00820 0.00000 0.00000 0.00002 0.00002 -0.00818 D9 3.13399 -0.00000 -0.00000 0.00001 0.00001 3.13399 D10 0.00769 -0.00000 -0.00000 -0.00001 -0.00001 0.00768 D11 -3.13187 -0.00000 0.00000 0.00001 0.00001 -3.13186 D12 -0.00009 0.00000 -0.00000 0.00001 0.00001 -0.00008 D13 3.12650 0.00000 0.00000 0.00008 0.00009 3.12658 D14 0.00525 -0.00000 -0.00000 -0.00002 -0.00002 0.00523 D15 -3.13693 0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00506 -0.00000 0.00000 0.00000 0.00000 -0.00506 D17 3.13459 -0.00000 -0.00000 -0.00002 -0.00002 3.13457 D18 -3.12953 -0.00000 -0.00000 -0.00008 -0.00008 -3.12962 D19 0.01012 -0.00000 -0.00000 -0.00010 -0.00011 0.01001 D20 -0.87101 0.00000 0.00000 -0.00000 -0.00000 -0.87101 D21 -3.02768 0.00000 0.00000 0.00000 0.00001 -3.02768 D22 1.18540 0.00000 0.00000 0.00000 0.00001 1.18541 D23 2.25192 0.00000 0.00001 0.00009 0.00009 2.25202 D24 0.09525 0.00000 0.00001 0.00009 0.00010 0.09535 D25 -1.97485 0.00000 0.00001 0.00010 0.00010 -1.97474 D26 -0.00786 0.00000 0.00000 -0.00002 -0.00001 -0.00788 D27 -3.12539 0.00000 0.00000 -0.00005 -0.00005 -3.12544 D28 0.00161 -0.00000 -0.00000 -0.00001 -0.00001 0.00161 D29 -3.14060 -0.00000 0.00000 0.00001 0.00001 -3.14058 D30 1.14998 0.00000 0.00000 -0.00002 -0.00002 1.14996 D31 -1.34990 0.00000 0.00000 -0.00005 -0.00004 -1.34994 D32 -2.65845 0.00000 0.00000 -0.00002 -0.00002 -2.65847 D33 -3.01855 0.00000 0.00000 -0.00003 -0.00003 -3.01858 D34 0.76475 0.00000 0.00000 -0.00005 -0.00005 0.76470 D35 -0.54380 0.00000 0.00000 -0.00002 -0.00002 -0.54382 D36 -0.92350 0.00000 0.00000 -0.00003 -0.00003 -0.92353 D37 2.85981 0.00000 0.00000 -0.00005 -0.00005 2.85976 D38 1.55125 0.00000 0.00000 -0.00002 -0.00002 1.55123 D39 -0.03816 0.00000 0.00000 0.00002 0.00002 -0.03814 D40 -2.56369 0.00000 -0.00000 0.00007 0.00007 -2.56363 D41 2.45035 0.00000 -0.00000 0.00004 0.00004 2.45039 D42 -0.07518 0.00000 -0.00000 0.00009 0.00008 -0.07510 D43 0.10051 0.00000 0.00000 -0.00009 -0.00009 0.10041 D44 2.67379 0.00000 0.00000 -0.00005 -0.00005 2.67374 D45 -2.36171 0.00000 0.00000 -0.00009 -0.00009 -2.36179 D46 0.21158 0.00000 0.00000 -0.00005 -0.00005 0.21154 D47 -2.85276 -0.00000 -0.00000 0.00011 0.00010 -2.85266 D48 0.30327 0.00000 -0.00000 0.00009 0.00009 0.30336 D49 -0.25742 0.00000 -0.00000 0.00006 0.00006 -0.25736 D50 2.89862 0.00000 0.00000 0.00004 0.00004 2.89866 D51 2.32167 0.00000 -0.00000 0.00013 0.00013 2.32180 D52 -0.80548 0.00000 -0.00000 0.00011 0.00011 -0.80537 D53 0.03072 -0.00000 0.00000 -0.00013 -0.00013 0.03059 D54 3.04231 -0.00000 0.00000 -0.00014 -0.00014 3.04217 D55 -2.52081 0.00000 -0.00000 -0.00007 -0.00007 -2.52087 D56 0.49079 0.00000 0.00000 -0.00008 -0.00008 0.49070 D57 1.19139 0.00000 0.00000 -0.00012 -0.00011 1.19127 D58 -2.08021 0.00000 0.00000 -0.00013 -0.00013 -2.08034 D59 -0.21487 -0.00000 0.00000 -0.00009 -0.00009 -0.21496 D60 -2.56671 -0.00000 0.00000 -0.00007 -0.00007 -2.56678 D61 2.31336 0.00000 -0.00000 -0.00003 -0.00003 2.31333 D62 -0.03848 0.00000 -0.00000 -0.00001 -0.00001 -0.03849 D63 3.13313 -0.00000 0.00000 -0.00002 -0.00002 3.13312 D64 -0.20400 0.00000 0.00000 -0.00003 -0.00002 -0.20403 D65 -0.02304 -0.00000 -0.00000 0.00000 0.00000 -0.02304 D66 2.92301 -0.00000 0.00000 -0.00001 -0.00001 2.92300 D67 -2.84901 0.00000 -0.00000 0.00000 0.00000 -2.84901 D68 0.46869 -0.00000 -0.00000 0.00001 0.00001 0.46870 D69 0.48420 0.00000 -0.00000 0.00001 0.00001 0.48421 D70 -2.48129 -0.00000 -0.00000 0.00002 0.00002 -2.48127 D71 -0.25702 -0.00000 0.00000 -0.00004 -0.00004 -0.25706 D72 2.69608 -0.00000 0.00000 -0.00005 -0.00004 2.69604 D73 2.76700 0.00000 -0.00000 0.00006 0.00006 2.76706 D74 -0.24009 0.00000 -0.00000 0.00008 0.00007 -0.24001 D75 -0.09113 0.00000 -0.00001 0.00010 0.00009 -0.09104 D76 3.02336 0.00000 -0.00001 0.00014 0.00013 3.02349 D77 1.24785 0.00000 -0.00001 0.00009 0.00009 1.24793 D78 -1.92085 -0.00000 -0.00001 0.00013 0.00012 -1.92072 D79 -2.68774 0.00000 -0.00001 0.00007 0.00007 -2.68767 D80 0.42675 0.00000 -0.00001 0.00011 0.00010 0.42686 D81 0.00534 -0.00000 0.00000 0.00003 0.00003 0.00537 D82 -3.13558 -0.00000 -0.00000 0.00000 0.00000 -3.13557 D83 3.13998 0.00000 0.00000 0.00007 0.00007 3.14005 D84 -0.00094 0.00000 0.00000 0.00005 0.00005 -0.00089 D85 3.14125 0.00000 0.00002 0.00043 0.00045 -3.14149 D86 -0.00035 0.00000 0.00002 0.00040 0.00042 0.00007 D87 -0.00105 0.00000 0.00002 0.00046 0.00047 -0.00057 D88 3.14054 0.00000 0.00002 0.00043 0.00044 3.14098 D89 -3.14150 -0.00000 0.00000 0.00002 0.00002 -3.14148 D90 0.00025 0.00000 0.00000 0.00004 0.00005 0.00030 D91 0.00010 -0.00000 0.00000 0.00005 0.00005 0.00015 D92 -3.14133 0.00000 0.00000 0.00007 0.00008 -3.14125 D93 -3.14144 -0.00000 -0.00000 0.00002 0.00002 -3.14142 D94 0.00009 0.00000 -0.00000 -0.00002 -0.00002 0.00007 D95 0.00014 -0.00000 -0.00000 -0.00001 -0.00001 0.00013 D96 -3.14151 0.00000 -0.00000 -0.00005 -0.00005 -3.14157 D97 -0.00023 0.00000 -0.00000 -0.00005 -0.00005 -0.00028 D98 3.14149 0.00000 -0.00000 -0.00001 -0.00001 3.14148 D99 3.14120 0.00000 -0.00000 -0.00008 -0.00008 3.14113 D100 -0.00026 -0.00000 -0.00000 -0.00004 -0.00004 -0.00030 D101 0.00011 -0.00000 -0.00000 0.00001 0.00001 0.00013 D102 -3.14127 -0.00000 0.00000 0.00004 0.00004 -3.14124 D103 3.14158 -0.00000 -0.00000 -0.00002 -0.00002 3.14156 D104 0.00019 -0.00000 -0.00000 0.00000 -0.00000 0.00019 D105 0.00013 -0.00000 0.00000 0.00003 0.00003 0.00015 D106 3.14157 -0.00000 0.00000 0.00003 0.00003 -3.14158 D107 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00022 -0.00000 -0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 -0.00003 -0.00003 -0.00028 D110 3.14140 -0.00000 0.00000 0.00002 0.00002 3.14142 D111 3.14148 0.00000 0.00000 -0.00003 -0.00003 3.14145 D112 -0.00005 -0.00000 0.00000 0.00001 0.00001 -0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001264 0.000006 NO RMS Displacement 0.000242 0.000004 NO Predicted change in Energy=-8.054286D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732964 5.276164 7.319048 2 9 0 -1.124179 7.878578 3.772051 3 9 0 3.834295 9.718441 3.961080 4 8 0 3.139094 5.677383 4.877512 5 1 0 3.376203 5.429721 3.957808 6 7 0 5.318611 7.406528 0.969475 7 7 0 4.494975 6.001985 2.518936 8 7 0 4.997001 7.113070 3.110046 9 7 0 2.017058 7.547459 8.471828 10 7 0 -0.448215 9.374339 15.437590 11 6 0 4.708191 6.228196 1.237046 12 6 0 5.478272 7.936389 2.169300 13 6 0 4.934072 7.259991 4.554886 14 6 0 3.530454 6.987230 5.059235 15 6 0 2.380890 8.044535 4.920625 16 6 0 1.044630 7.520358 4.566647 17 6 0 0.090924 8.347951 4.105656 18 6 0 0.283600 9.778470 4.193976 19 6 0 1.559089 10.217587 4.182716 20 6 0 2.589721 9.395894 4.384454 21 6 0 3.039735 7.615030 6.291402 22 6 0 2.290575 6.927822 7.363270 23 6 0 1.089894 5.482127 8.895490 24 6 0 1.333180 6.743633 9.357321 25 6 0 0.942556 7.293526 10.668589 26 6 0 0.246975 6.522291 11.606560 27 6 0 -0.112895 7.052012 12.832702 28 6 0 0.220994 8.374208 13.142764 29 6 0 0.915632 9.154915 12.214934 30 6 0 1.270337 8.614454 10.990881 31 6 0 -0.149401 8.927577 14.412418 32 1 0 4.413317 5.519080 0.476866 33 1 0 5.925142 8.892255 2.399056 34 1 0 0.837677 6.466786 4.694940 35 1 0 -0.579155 10.398747 4.430797 36 1 0 3.646905 8.420101 6.691280 37 1 0 0.580160 4.667340 9.387105 38 1 0 -0.019554 5.495908 11.383392 39 1 0 -0.651548 6.446459 13.552145 40 1 0 1.174263 10.179587 12.455530 41 1 0 1.808357 9.212817 10.266769 42 1 0 5.278784 8.256585 4.810795 43 1 0 5.595421 6.522471 5.016081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245666 0.000000 3 F 5.951921 5.292191 0.000000 4 O 2.845923 4.923697 4.201583 0.000000 5 H 3.744562 5.126874 4.313117 0.981536 0.000000 6 N 7.596868 7.041791 4.061753 4.797186 4.075641 7 N 5.585390 6.055310 4.040832 2.739828 1.910363 8 N 5.634168 6.204280 2.977264 2.938868 2.485829 9 N 2.562888 5.662589 5.325633 4.204195 5.168023 10 N 9.352182 11.780451 12.254329 11.749532 12.726805 11 C 6.837330 6.570126 4.512856 4.002306 3.132779 12 C 6.901016 6.794447 3.014771 4.231934 3.728382 13 C 4.671536 6.139861 2.757915 2.414680 2.476559 14 C 3.356407 4.910901 2.959354 1.379088 1.913836 15 C 3.719694 3.692191 2.415589 2.485989 2.958871 16 C 3.617447 2.337400 3.602847 2.807128 3.190247 17 C 4.738993 1.344648 3.988981 4.125413 4.396701 18 C 5.668994 2.401969 3.558830 5.043806 5.341496 19 C 5.855295 3.583230 2.339835 4.857222 5.126026 20 C 5.130112 4.058367 1.353605 3.791073 4.065846 21 C 2.869495 4.873886 3.238219 2.400715 3.214723 22 C 1.743806 5.045922 4.663210 2.909050 3.875572 23 C 1.714972 6.074102 7.058788 4.514586 5.441567 24 C 2.543197 6.206606 6.650149 4.946403 5.920730 25 C 3.989226 7.223290 7.696301 6.401037 7.377736 26 C 4.705715 8.068401 9.029817 7.372808 8.336017 27 C 6.079574 9.154305 10.069550 8.703453 9.673127 28 C 6.767540 9.479736 9.958224 9.170745 10.148338 29 C 6.299401 8.779074 8.772814 8.418716 9.386778 30 C 4.984031 7.641120 7.563780 7.035049 8.002581 31 C 8.197074 10.736294 11.212750 10.596811 11.574271 32 H 7.352465 6.862167 5.487226 4.584145 3.633256 33 H 7.406537 7.252971 2.737543 4.923434 4.573395 34 H 3.017460 2.587230 4.482357 2.439879 2.839539 35 H 6.318920 2.661250 4.490210 6.026292 6.368657 36 H 3.733845 5.619465 3.028993 3.327180 4.060483 37 H 2.444685 6.689219 8.095972 5.282496 6.154376 38 H 4.431535 8.051697 9.368706 7.234395 8.165466 39 H 6.775470 9.895685 11.082292 9.497879 10.455039 40 H 7.123143 9.272556 8.913143 9.030878 9.981035 41 H 4.918535 7.249918 6.642424 6.581356 7.521498 42 H 5.267550 6.497677 2.223868 3.351866 3.512629 43 H 4.666424 6.967041 3.798529 2.601330 2.690534 6 7 8 9 10 6 N 0.000000 7 N 2.247654 0.000000 8 N 2.184399 1.354972 0.000000 9 N 8.197891 6.630647 6.149590 0.000000 10 N 15.698883 14.237258 13.664994 7.611629 0.000000 11 C 1.353763 1.319044 2.091541 7.831010 15.431856 12 C 1.321297 2.197962 1.339582 7.200911 14.602686 13 C 3.608950 2.433203 1.453653 4.892243 12.323666 14 C 4.483242 2.890351 2.442526 3.774919 11.368304 15 C 4.964761 3.795981 3.315096 3.604234 10.971726 16 C 5.587443 4.289924 4.231879 4.024523 11.128487 17 C 6.168519 5.236115 5.156138 4.838826 11.391087 18 C 6.432329 5.899430 5.522264 5.126627 11.274650 19 C 5.688671 5.399897 4.754775 5.073047 11.463531 20 C 4.802760 4.316105 3.553927 4.522309 11.463042 21 C 5.793070 4.353290 3.768804 2.409292 9.945537 22 C 7.090753 5.402233 5.044697 1.299101 8.870235 23 C 9.187333 7.247431 7.169157 2.303197 7.766219 24 C 9.310159 7.570369 7.251794 1.377651 6.860295 25 C 10.641215 8.983574 8.579200 2.458617 5.385851 26 C 11.817400 10.044955 9.752051 3.743088 4.826413 27 C 13.052322 11.344990 10.983843 4.878462 3.505864 28 C 13.232954 11.694446 11.182850 5.072179 2.591202 29 C 12.202600 10.805787 10.184581 4.219941 3.506242 30 C 10.875486 9.433829 8.845888 2.835789 4.827429 31 C 14.591966 13.099016 12.550757 6.472162 1.157524 32 H 2.150507 2.099980 3.132910 8.589283 16.196320 33 H 2.149179 3.226982 2.128956 7.345757 14.520862 34 H 5.902625 4.280988 4.497726 4.101667 11.203209 35 H 7.464434 6.980939 6.605571 5.585705 11.055137 36 H 6.046569 4.896423 4.044296 2.566759 9.704561 37 H 10.040547 8.017406 8.055529 3.346266 7.734453 38 H 11.857325 9.960706 9.809653 4.102908 5.626944 39 H 13.960234 12.182609 11.890665 5.843225 3.488370 40 H 12.521779 11.278980 10.552485 4.848535 3.489060 41 H 10.100705 8.806603 8.111416 2.457395 5.644077 42 H 3.934454 3.309108 2.068714 4.954279 12.123393 43 H 4.151289 2.778060 2.083239 5.079121 12.380087 11 12 13 14 15 11 C 0.000000 12 C 2.092856 0.000000 13 C 3.481908 2.538639 0.000000 14 C 4.070912 3.612010 1.516216 0.000000 15 C 4.720612 4.144304 2.695926 1.567994 0.000000 16 C 5.116405 5.057423 3.898165 2.589630 1.478395 17 C 5.834504 5.739545 4.984130 3.819848 2.449527 18 C 6.397256 5.871727 5.300932 4.368266 2.816589 19 C 5.874441 4.961622 4.502932 3.884556 2.437626 20 C 4.942510 3.921834 3.176021 2.672446 1.468761 21 C 5.500325 4.800152 2.594235 1.467370 1.580374 22 C 6.623063 6.177049 3.871103 2.617137 2.687326 23 C 8.502967 8.397790 6.064598 4.789417 4.902260 24 C 8.808816 8.382845 6.024652 4.833311 4.740708 25 C 10.211217 9.655253 7.301418 6.185135 5.972597 26 C 11.292287 10.882463 8.499364 7.339268 7.181403 27 C 12.584943 12.072755 9.697287 8.585160 8.354941 28 C 12.902962 12.175695 9.859322 8.844188 8.507491 29 C 11.977613 11.100326 8.855221 7.920870 7.522424 30 C 10.613688 9.797284 7.528583 6.552893 6.197269 31 C 14.299416 13.510999 11.215770 10.236616 9.862874 32 H 1.080587 3.137171 4.464549 4.892138 5.500516 33 H 3.150944 1.079890 2.879949 4.054652 4.431553 34 H 5.195656 5.483950 4.174834 2.766698 2.218498 35 H 7.453158 6.918814 6.345302 5.377942 3.813674 36 H 5.973228 4.902671 2.750789 2.174914 2.208860 37 H 9.268246 9.315304 7.002052 5.728576 5.881966 38 H 11.217672 11.003705 8.618521 7.404158 7.350169 39 H 13.432651 13.013982 10.621283 9.482146 9.287232 40 H 12.407922 11.373784 9.223904 8.393329 7.923963 41 H 9.942479 8.981455 6.797737 5.919228 5.502175 42 H 4.148689 2.668298 1.085134 2.174774 2.907717 43 H 3.892927 3.180731 1.092712 2.117063 3.557949 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411871 1.446137 0.000000 19 C 2.772565 2.378443 1.349008 0.000000 20 C 2.436829 2.723950 2.345387 1.333447 0.000000 21 C 2.638974 3.743013 4.083619 3.662263 2.647723 22 C 3.118425 4.179387 4.711535 4.633957 3.879976 23 C 4.784904 5.670396 6.419727 6.697385 6.157637 24 C 4.861802 5.630011 6.080459 6.236661 5.774321 25 C 6.107010 6.701431 6.966332 7.141205 6.828137 26 C 7.154912 7.721460 8.096323 8.395851 8.118181 27 C 8.359837 8.825097 9.067435 9.361553 9.174465 28 C 8.657784 9.038082 9.058514 9.245053 9.130318 29 C 7.822066 8.190953 8.069947 8.127721 8.011059 30 C 6.520642 6.990591 6.966096 7.000324 6.782057 31 C 10.017244 10.325844 10.262946 10.451310 10.405872 32 H 5.663874 6.312980 7.000991 6.629925 5.798658 33 H 5.513615 6.103020 5.986159 4.899016 3.914139 34 H 1.081342 2.108003 3.394881 3.853741 3.427205 35 H 3.307606 2.181854 1.088657 2.160197 3.324100 36 H 3.477849 4.397233 4.403806 3.725966 2.718686 37 H 5.620699 6.456001 7.292475 7.671324 7.171058 38 H 7.190194 7.817403 8.373765 8.754205 8.426348 39 H 9.207033 9.664527 9.977581 10.338981 10.161277 40 H 8.326031 8.616781 8.319102 8.281848 8.231644 41 H 5.994921 6.454214 6.286784 6.171499 5.936806 42 H 4.304613 5.236360 5.258180 4.251605 2.951415 43 H 4.680541 5.870327 6.284332 5.535374 4.205918 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.890042 2.424740 0.000000 24 C 3.615456 2.219633 1.365237 0.000000 25 C 4.864288 3.588319 2.539046 1.474583 0.000000 26 C 6.102826 4.727184 3.023632 2.507570 1.399437 27 C 7.283177 5.975515 4.406005 3.776838 2.419853 28 C 7.447336 6.306960 5.211377 4.269111 2.794649 29 C 6.478525 5.512627 4.953629 3.762257 2.420057 30 C 5.120031 4.128580 3.772889 2.484439 1.398629 31 C 8.822940 7.722888 6.621441 5.702777 4.228327 32 H 6.331553 7.342557 9.050952 9.478884 10.911740 33 H 5.010712 6.458521 8.787050 8.609305 9.786076 34 H 2.952323 3.073020 4.321780 4.696803 6.031499 35 H 4.930243 5.374204 6.847799 6.425537 7.132184 36 H 1.084756 2.125582 4.475325 3.907895 4.939804 37 H 4.931710 3.482988 1.079534 2.208828 2.944552 38 H 6.307003 4.852675 2.724100 2.737092 2.160562 39 H 8.228579 6.869496 5.064286 4.650162 3.401997 40 H 6.932057 6.144205 5.894670 4.629248 3.402381 41 H 4.457887 3.726130 4.039139 2.673904 2.143537 42 H 2.759915 4.148510 6.475272 6.207070 7.351470 43 H 3.058049 4.073772 6.035884 6.087855 7.361694 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398507 0.000000 29 C 2.783511 2.421096 1.397460 0.000000 30 C 2.409040 2.783318 2.406125 1.384276 0.000000 31 C 3.716902 2.452464 1.433678 2.452532 3.717609 32 H 11.926228 13.247760 13.643764 12.776358 11.401937 33 H 11.074133 12.194481 12.175095 11.023413 9.775676 34 H 6.937038 8.213967 8.682412 7.986390 6.666224 35 H 8.197620 9.055940 8.979831 8.023359 7.045497 36 H 6.270660 7.329722 7.304835 6.205687 4.916545 37 H 2.911672 4.247250 5.289125 5.314837 4.316034 38 H 1.083652 2.128537 3.381991 3.867087 3.397530 39 H 2.144387 1.083716 2.155258 3.402928 3.867029 40 H 3.867355 3.403052 2.154160 1.083850 2.145710 41 H 3.387017 3.865786 3.390330 2.143749 1.082517 42 H 8.631877 9.740236 9.747655 8.640913 7.374902 43 H 8.487655 9.693547 9.917478 8.980739 7.666876 31 32 33 34 35 31 C 0.000000 32 H 15.054430 0.000000 33 H 13.461879 4.166382 0.000000 34 H 10.072695 5.610303 6.085744 0.000000 35 H 10.098603 8.023060 6.978780 4.187779 0.000000 36 H 8.618900 6.900888 4.882262 3.961385 5.185017 37 H 6.628398 9.737089 9.759691 5.031971 7.665378 38 H 4.579106 11.772985 11.295702 6.812697 8.525817 39 H 2.673606 14.052609 13.176728 8.981553 9.941067 40 H 2.673766 13.255195 11.196461 8.609584 8.216986 41 H 4.593538 10.782936 8.885470 6.287144 6.416012 42 H 11.050185 5.198645 2.576497 4.789596 6.248896 43 H 11.272918 4.796731 3.545901 4.768895 7.313923 36 37 38 39 40 36 H 0.000000 37 H 5.545774 0.000000 38 H 6.633983 2.243066 0.000000 39 H 8.333272 4.693605 2.450807 0.000000 40 H 6.514317 6.336645 4.950912 4.297953 0.000000 41 H 4.097899 4.789952 4.289932 4.949502 2.475358 42 H 2.495194 7.476789 8.882160 10.717117 8.887464 43 H 3.194372 6.906534 8.551282 10.578034 9.395028 41 42 43 41 H 0.000000 42 H 6.536505 0.000000 43 H 7.010674 1.774699 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): 0.3202175 0.0637655 0.0616386 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 2859.4150097990 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000174 0.000136 -0.000076 Rot= 1.000000 -0.000003 0.000002 0.000008 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1459. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1993 1916. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 632. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3105 2922. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 A.U. after 5 cycles NFock= 5 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 -0.000002239 0.000003015 -0.000000340 2 9 0.000001110 0.000003013 -0.000000205 3 9 -0.000000505 0.000001649 0.000000200 4 8 -0.000001925 0.000001811 0.000000104 5 1 0.000000290 0.000000106 0.000000800 6 7 -0.000000289 -0.000005902 0.000004028 7 7 0.000006473 0.000004445 -0.000005311 8 7 0.000001374 0.000001430 0.000006333 9 7 -0.000000981 0.000001184 -0.000000252 10 7 -0.000002257 -0.000004138 -0.000000410 11 6 -0.000004456 -0.000004074 -0.000009780 12 6 0.000000404 0.000003295 0.000004580 13 6 0.000002113 0.000000610 0.000000946 14 6 0.000001322 -0.000003757 0.000001707 15 6 0.000000761 -0.000000274 -0.000000910 16 6 -0.000000040 0.000001141 -0.000001968 17 6 0.000000944 0.000000312 0.000000470 18 6 0.000000751 0.000002424 0.000000161 19 6 0.000003509 0.000000795 0.000002777 20 6 0.000001778 -0.000001441 -0.000002166 21 6 -0.000001813 0.000001820 0.000001007 22 6 0.000003314 -0.000002920 -0.000001794 23 6 -0.000000755 -0.000001555 0.000001696 24 6 -0.000001526 -0.000000720 -0.000000773 25 6 0.000000909 -0.000001267 0.000000281 26 6 -0.000002993 0.000000475 -0.000001923 27 6 -0.000000052 -0.000003341 -0.000000978 28 6 -0.000002374 -0.000004256 -0.000000122 29 6 -0.000000081 0.000001311 -0.000001150 30 6 0.000002332 -0.000001695 0.000000527 31 6 0.000001555 0.000007920 0.000002415 32 1 -0.000000739 -0.000000832 -0.000000753 33 1 0.000001555 -0.000001329 0.000001688 34 1 -0.000000557 0.000001067 -0.000000879 35 1 0.000001019 0.000001237 -0.000000760 36 1 -0.000001738 0.000000940 0.000001279 37 1 -0.000000630 0.000000087 -0.000000679 38 1 -0.000002133 0.000000442 -0.000001124 39 1 -0.000001522 0.000000122 -0.000000150 40 1 -0.000000442 0.000000016 0.000000664 41 1 -0.000000997 -0.000000426 -0.000000246 42 1 0.000000970 -0.000001842 0.000001079 43 1 -0.000001439 -0.000000899 -0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009780 RMS 0.000002315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008377 RMS 0.000001616 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 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 DE= 2.87D-09 DEPred=-8.05D-11 R=-3.56D+01 Trust test=-3.56D+01 RLast= 1.09D-03 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 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 --- 0.00005 0.00129 0.00189 0.00246 0.00683 Eigenvalues --- 0.00960 0.01238 0.01515 0.01659 0.01834 Eigenvalues --- 0.01876 0.01956 0.02011 0.02018 0.02092 Eigenvalues --- 0.02119 0.02143 0.02171 0.02189 0.02210 Eigenvalues --- 0.02231 0.02239 0.02276 0.02344 0.02392 Eigenvalues --- 0.02494 0.02538 0.02582 0.02677 0.02742 Eigenvalues --- 0.03511 0.03646 0.03953 0.05059 0.05344 Eigenvalues --- 0.05630 0.05891 0.06087 0.06788 0.07183 Eigenvalues --- 0.07277 0.08252 0.09176 0.09759 0.12090 Eigenvalues --- 0.13089 0.13914 0.15577 0.15839 0.15942 Eigenvalues --- 0.15953 0.15998 0.16002 0.16016 0.16107 Eigenvalues --- 0.16443 0.17570 0.19607 0.20543 0.21404 Eigenvalues --- 0.21950 0.22366 0.22699 0.22889 0.23797 Eigenvalues --- 0.24041 0.24245 0.24403 0.24441 0.24965 Eigenvalues --- 0.25049 0.25732 0.25970 0.26415 0.28156 Eigenvalues --- 0.28749 0.29481 0.30412 0.31639 0.32161 Eigenvalues --- 0.32996 0.33852 0.34392 0.34921 0.35044 Eigenvalues --- 0.35191 0.35342 0.35373 0.35398 0.35476 Eigenvalues --- 0.35516 0.35571 0.35653 0.35844 0.35891 Eigenvalues --- 0.36020 0.36219 0.36352 0.40556 0.41976 Eigenvalues --- 0.42554 0.42773 0.43822 0.46076 0.46545 Eigenvalues --- 0.46650 0.47324 0.47953 0.48565 0.49464 Eigenvalues --- 0.50856 0.51111 0.51646 0.53312 0.53440 Eigenvalues --- 0.53984 0.55930 0.57108 0.59085 0.60837 Eigenvalues --- 0.64768 0.67185 1.33050 Eigenvalue 1 is 4.62D-05 Eigenvector: D88 D87 D86 D85 D79 1 0.41442 0.40953 0.38557 0.38069 -0.20603 D75 D77 D80 D76 D78 1 -0.19773 -0.18339 -0.17785 -0.16956 -0.15521 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-2.52341956D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.09995 0.66890 0.23116 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00020085 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 -0.00001 -0.00000 -0.00001 3.29531 R2 3.24083 -0.00000 -0.00000 -0.00000 -0.00000 3.24083 R3 2.54102 -0.00000 -0.00000 -0.00000 -0.00000 2.54101 R4 2.55794 -0.00000 -0.00001 -0.00000 -0.00001 2.55794 R5 1.85483 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60610 -0.00000 0.00000 -0.00000 0.00000 2.60610 R7 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R8 2.49689 0.00001 0.00000 0.00000 0.00001 2.49689 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53144 -0.00000 -0.00000 -0.00000 -0.00000 2.53144 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45494 0.00000 0.00001 0.00000 0.00001 2.45495 R14 2.60338 0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 0.00000 -0.00000 2.18740 R16 2.04201 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04070 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05061 -0.00000 -0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 -0.00000 -0.00000 -0.00000 -0.00000 2.06492 R21 2.96308 0.00000 -0.00002 -0.00000 -0.00002 2.96306 R22 2.77293 0.00000 0.00001 0.00000 0.00001 2.77293 R23 2.79376 0.00000 0.00001 0.00000 0.00001 2.79377 R24 2.77556 0.00000 0.00000 0.00000 0.00000 2.77556 R25 2.98647 0.00000 0.00001 -0.00000 0.00001 2.98648 R26 2.54024 0.00000 -0.00000 -0.00000 -0.00000 2.54024 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73280 0.00000 0.00001 0.00000 0.00001 2.73281 R29 2.54926 -0.00000 -0.00000 -0.00000 -0.00000 2.54925 R30 2.05726 0.00000 -0.00000 -0.00000 -0.00000 2.05726 R31 2.51985 -0.00000 -0.00000 -0.00000 -0.00000 2.51985 R32 2.79168 -0.00000 -0.00000 0.00000 -0.00000 2.79168 R33 2.04989 0.00000 -0.00000 0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 0.00000 -0.00000 2.78656 R37 2.64455 0.00000 -0.00000 0.00000 0.00000 2.64455 R38 2.64303 0.00000 -0.00000 0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 -0.00000 0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R41 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 0.00000 0.00000 -0.00000 0.00000 2.04793 R43 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70926 0.00000 0.00001 0.00000 0.00001 2.70927 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 0.00000 0.00001 0.00000 0.00001 1.55364 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79677 0.00001 0.00001 0.00000 0.00002 1.79679 A4 1.79614 0.00001 0.00002 0.00000 0.00002 1.79616 A5 1.90787 -0.00000 -0.00001 -0.00000 -0.00001 1.90786 A6 2.09491 0.00001 0.00001 0.00000 0.00001 2.09492 A7 2.28028 -0.00000 -0.00000 0.00000 -0.00000 2.28028 A8 1.95486 -0.00000 -0.00000 0.00000 -0.00000 1.95486 A9 1.99791 -0.00001 -0.00002 -0.00000 -0.00002 1.99789 A10 2.15939 0.00000 0.00001 0.00000 0.00002 2.15941 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92605 -0.00000 -0.00000 -0.00000 -0.00000 1.92604 A13 2.21200 0.00000 0.00000 0.00000 0.00001 2.21201 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93105 0.00000 -0.00000 -0.00000 -0.00000 1.93105 A16 1.88965 -0.00000 0.00000 0.00000 0.00000 1.88965 A17 1.90190 0.00000 0.00000 0.00000 0.00000 1.90190 A18 1.96151 0.00000 0.00000 0.00000 0.00001 1.96151 A19 1.87389 -0.00000 -0.00001 -0.00000 -0.00001 1.87389 A20 1.90506 0.00000 0.00000 0.00000 0.00000 1.90506 A21 1.97114 0.00000 -0.00000 -0.00000 -0.00000 1.97114 A22 2.00507 0.00000 -0.00002 -0.00000 -0.00002 2.00505 A23 2.00656 0.00000 -0.00002 -0.00000 -0.00002 2.00655 A24 2.12703 -0.00000 0.00001 0.00000 0.00001 2.12704 A25 2.10824 -0.00000 0.00002 0.00000 0.00003 2.10826 A26 2.03168 -0.00000 0.00003 0.00000 0.00003 2.03172 A27 2.15129 0.00000 0.00000 -0.00000 0.00000 2.15129 A28 1.94693 -0.00000 -0.00001 -0.00000 -0.00001 1.94692 A29 2.08074 0.00000 0.00002 0.00000 0.00002 2.08076 A30 2.10297 0.00000 -0.00004 -0.00000 -0.00004 2.10293 A31 2.10028 -0.00000 -0.00001 0.00000 -0.00001 2.10028 A32 2.08292 0.00000 0.00000 -0.00000 0.00000 2.08293 A33 2.09989 -0.00000 0.00000 -0.00000 0.00000 2.09989 A34 2.10749 0.00000 0.00000 0.00000 0.00000 2.10750 A35 2.07242 -0.00000 -0.00001 -0.00000 -0.00001 2.07241 A36 2.08695 0.00000 0.00001 -0.00000 0.00001 2.08696 A37 2.03472 -0.00000 -0.00001 -0.00000 -0.00001 2.03471 A38 2.06157 -0.00000 -0.00000 -0.00000 -0.00000 2.06157 A39 2.17203 0.00000 0.00001 0.00000 0.00001 2.17204 A40 2.12814 0.00000 0.00000 0.00000 0.00000 2.12815 A41 2.05347 0.00000 0.00001 0.00000 0.00001 2.05348 A42 2.11355 -0.00000 -0.00000 -0.00000 -0.00000 2.11354 A43 2.10865 0.00000 -0.00001 -0.00000 -0.00001 2.10864 A44 2.18932 -0.00000 -0.00002 -0.00000 -0.00003 2.18929 A45 2.02627 0.00000 0.00002 0.00000 0.00003 2.02630 A46 2.14641 0.00000 0.00006 0.00000 0.00006 2.14647 A47 1.92985 -0.00000 -0.00002 -0.00000 -0.00002 1.92983 A48 1.94080 -0.00000 -0.00002 -0.00000 -0.00002 1.94079 A49 1.98896 -0.00000 -0.00000 -0.00000 -0.00000 1.98896 A50 2.19489 -0.00000 0.00001 0.00000 0.00001 2.19489 A51 2.09906 0.00000 -0.00000 0.00000 -0.00000 2.09905 A52 1.93382 -0.00000 -0.00000 -0.00000 -0.00000 1.93382 A53 2.10020 0.00000 -0.00000 0.00000 0.00000 2.10020 A54 2.24914 0.00000 0.00000 0.00000 0.00000 2.24914 A55 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07771 0.00000 0.00000 0.00000 0.00000 2.07771 A57 2.21203 -0.00000 -0.00000 -0.00000 -0.00000 2.21203 A58 2.12019 -0.00000 -0.00000 -0.00000 -0.00000 2.12019 A59 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07433 0.00000 0.00000 0.00000 0.00000 2.07433 A61 2.10873 0.00000 0.00000 0.00000 0.00000 2.10874 A62 2.10157 -0.00000 -0.00000 0.00000 -0.00000 2.10157 A63 2.07288 -0.00000 -0.00000 -0.00000 -0.00000 2.07288 A64 2.09030 -0.00000 -0.00000 -0.00000 -0.00000 2.09030 A65 2.09876 0.00000 0.00001 0.00000 0.00001 2.09876 A66 2.09413 -0.00000 -0.00000 -0.00000 -0.00000 2.09412 A67 2.09399 -0.00000 0.00000 0.00000 0.00000 2.09399 A68 2.09391 0.00000 -0.00000 -0.00000 -0.00000 2.09391 A69 2.09528 -0.00000 0.00000 0.00000 0.00000 2.09528 A70 2.09018 -0.00000 -0.00000 -0.00000 -0.00000 2.09018 A71 2.09369 -0.00000 -0.00000 -0.00000 -0.00000 2.09368 A72 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07645 -0.00000 -0.00000 -0.00000 -0.00000 2.07645 A75 2.09790 0.00000 0.00000 0.00000 0.00000 2.09791 A76 3.14165 -0.00001 -0.00008 -0.00001 -0.00009 3.14156 A77 3.14185 -0.00000 -0.00001 -0.00000 -0.00001 3.14184 D1 0.00923 -0.00000 -0.00002 -0.00000 -0.00003 0.00920 D2 3.12524 -0.00000 -0.00005 -0.00001 -0.00006 3.12518 D3 -0.00787 0.00000 0.00003 0.00000 0.00003 -0.00784 D4 3.13996 0.00000 0.00006 0.00000 0.00006 3.14002 D5 -0.81325 0.00000 0.00001 -0.00000 0.00001 -0.81324 D6 1.73355 0.00000 0.00000 -0.00000 0.00000 1.73356 D7 2.95455 0.00000 0.00000 -0.00000 -0.00000 2.95455 D8 -0.00818 -0.00000 -0.00002 -0.00000 -0.00002 -0.00820 D9 3.13399 -0.00000 -0.00001 -0.00000 -0.00001 3.13399 D10 0.00768 0.00000 0.00001 0.00000 0.00001 0.00769 D11 -3.13186 0.00000 -0.00001 -0.00000 -0.00001 -3.13187 D12 -0.00008 -0.00000 -0.00001 -0.00000 -0.00001 -0.00009 D13 3.12658 -0.00000 -0.00007 -0.00000 -0.00008 3.12650 D14 0.00523 0.00000 0.00002 0.00000 0.00002 0.00525 D15 -3.13693 0.00000 0.00000 0.00000 0.00001 -3.13693 D16 -0.00506 0.00000 -0.00000 0.00000 -0.00000 -0.00506 D17 3.13457 0.00000 0.00002 0.00000 0.00002 3.13459 D18 -3.12962 0.00000 0.00007 0.00000 0.00008 -3.12954 D19 0.01001 0.00000 0.00009 0.00001 0.00010 0.01011 D20 -0.87101 0.00000 0.00000 0.00000 0.00001 -0.87100 D21 -3.02768 0.00000 -0.00000 0.00000 0.00000 -3.02767 D22 1.18541 -0.00000 -0.00000 0.00000 -0.00000 1.18541 D23 2.25202 -0.00000 -0.00008 0.00000 -0.00008 2.25194 D24 0.09535 -0.00000 -0.00008 -0.00000 -0.00008 0.09527 D25 -1.97474 -0.00000 -0.00009 -0.00000 -0.00009 -1.97483 D26 -0.00788 0.00000 0.00001 0.00000 0.00002 -0.00786 D27 -3.12544 0.00000 0.00004 0.00001 0.00005 -3.12539 D28 0.00161 -0.00000 0.00001 0.00000 0.00001 0.00161 D29 -3.14058 -0.00000 -0.00001 0.00000 -0.00001 -3.14060 D30 1.14996 0.00000 0.00002 0.00000 0.00003 1.14998 D31 -1.34994 0.00000 0.00004 0.00001 0.00005 -1.34989 D32 -2.65847 0.00000 0.00002 0.00000 0.00002 -2.65845 D33 -3.01858 0.00000 0.00003 0.00001 0.00003 -3.01855 D34 0.76470 0.00000 0.00005 0.00001 0.00006 0.76476 D35 -0.54382 0.00000 0.00002 0.00001 0.00003 -0.54380 D36 -0.92353 0.00000 0.00003 0.00001 0.00003 -0.92350 D37 2.85976 0.00000 0.00005 0.00001 0.00006 2.85981 D38 1.55123 0.00000 0.00002 0.00001 0.00003 1.55126 D39 -0.03814 -0.00000 -0.00002 -0.00000 -0.00002 -0.03816 D40 -2.56363 -0.00000 -0.00006 -0.00000 -0.00006 -2.56369 D41 2.45039 -0.00000 -0.00003 -0.00000 -0.00004 2.45035 D42 -0.07510 -0.00000 -0.00008 -0.00000 -0.00008 -0.07518 D43 0.10041 0.00000 0.00008 0.00001 0.00009 0.10051 D44 2.67374 0.00000 0.00005 0.00000 0.00005 2.67379 D45 -2.36179 0.00000 0.00008 0.00001 0.00009 -2.36171 D46 0.21154 0.00000 0.00004 0.00000 0.00005 0.21158 D47 -2.85266 -0.00000 -0.00010 -0.00000 -0.00010 -2.85276 D48 0.30336 -0.00000 -0.00008 -0.00000 -0.00008 0.30328 D49 -0.25736 -0.00000 -0.00005 -0.00000 -0.00005 -0.25741 D50 2.89866 -0.00000 -0.00004 -0.00000 -0.00004 2.89862 D51 2.32180 -0.00000 -0.00012 -0.00000 -0.00012 2.32168 D52 -0.80537 -0.00000 -0.00010 -0.00000 -0.00010 -0.80548 D53 0.03059 -0.00000 0.00012 0.00000 0.00012 0.03071 D54 3.04217 0.00000 0.00013 0.00000 0.00014 3.04230 D55 -2.52087 0.00000 0.00006 0.00000 0.00006 -2.52081 D56 0.49070 0.00000 0.00007 0.00000 0.00008 0.49078 D57 1.19127 0.00000 0.00011 0.00000 0.00011 1.19138 D58 -2.08034 0.00000 0.00012 0.00000 0.00012 -2.08021 D59 -0.21496 0.00000 0.00008 0.00001 0.00009 -0.21487 D60 -2.56678 0.00000 0.00007 0.00000 0.00007 -2.56671 D61 2.31333 0.00000 0.00002 0.00001 0.00003 2.31336 D62 -0.03849 0.00000 0.00001 0.00000 0.00001 -0.03848 D63 3.13312 0.00000 0.00001 0.00000 0.00001 3.13313 D64 -0.20403 -0.00000 0.00002 0.00000 0.00002 -0.20400 D65 -0.02304 -0.00000 -0.00000 -0.00000 -0.00000 -0.02304 D66 2.92300 -0.00000 0.00001 -0.00000 0.00001 2.92301 D67 -2.84901 0.00000 -0.00000 0.00000 0.00000 -2.84901 D68 0.46870 -0.00000 -0.00001 0.00000 -0.00001 0.46869 D69 0.48421 0.00000 -0.00001 0.00000 -0.00001 0.48420 D70 -2.48127 -0.00000 -0.00002 -0.00000 -0.00002 -2.48129 D71 -0.25706 0.00000 0.00004 0.00000 0.00004 -0.25702 D72 2.69604 0.00000 0.00004 0.00000 0.00004 2.69608 D73 2.76706 0.00000 -0.00005 -0.00000 -0.00006 2.76701 D74 -0.24001 -0.00000 -0.00007 -0.00000 -0.00007 -0.24008 D75 -0.09104 -0.00000 -0.00009 0.00001 -0.00008 -0.09112 D76 3.02349 -0.00000 -0.00013 0.00000 -0.00012 3.02337 D77 1.24793 0.00000 -0.00009 0.00001 -0.00007 1.24786 D78 -1.92072 -0.00000 -0.00012 0.00000 -0.00011 -1.92084 D79 -2.68767 0.00000 -0.00007 0.00001 -0.00005 -2.68773 D80 0.42686 0.00000 -0.00010 0.00001 -0.00009 0.42676 D81 0.00537 -0.00000 -0.00002 -0.00000 -0.00003 0.00534 D82 -3.13557 -0.00000 -0.00000 -0.00000 -0.00001 -3.13558 D83 3.14005 -0.00000 -0.00006 -0.00000 -0.00007 3.13999 D84 -0.00089 -0.00000 -0.00004 -0.00000 -0.00004 -0.00093 D85 -3.14149 -0.00000 -0.00039 0.00000 -0.00038 3.14132 D86 0.00007 0.00000 -0.00036 0.00001 -0.00035 -0.00029 D87 -0.00057 -0.00000 -0.00041 0.00000 -0.00040 -0.00098 D88 3.14098 0.00000 -0.00038 0.00001 -0.00037 3.14061 D89 -3.14148 0.00000 -0.00002 0.00000 -0.00002 -3.14150 D90 0.00030 0.00000 -0.00004 0.00000 -0.00004 0.00026 D91 0.00015 -0.00000 -0.00004 -0.00000 -0.00005 0.00011 D92 -3.14125 -0.00000 -0.00007 -0.00000 -0.00007 -3.14132 D93 -3.14142 -0.00000 -0.00002 -0.00000 -0.00002 -3.14144 D94 0.00007 0.00000 0.00002 0.00000 0.00002 0.00009 D95 0.00013 -0.00000 0.00001 -0.00000 0.00001 0.00014 D96 -3.14157 0.00000 0.00005 0.00000 0.00005 -3.14151 D97 -0.00028 0.00000 0.00005 0.00000 0.00005 -0.00023 D98 3.14148 0.00000 0.00001 0.00000 0.00002 3.14149 D99 3.14113 0.00000 0.00007 0.00000 0.00007 3.14120 D100 -0.00030 0.00000 0.00003 0.00000 0.00004 -0.00027 D101 0.00013 -0.00000 -0.00001 -0.00000 -0.00001 0.00011 D102 -3.14124 -0.00000 -0.00003 -0.00000 -0.00004 -3.14127 D103 3.14156 0.00000 0.00002 0.00000 0.00002 3.14158 D104 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D105 0.00015 -0.00000 -0.00002 -0.00000 -0.00003 0.00013 D106 -3.14158 -0.00000 -0.00003 -0.00000 -0.00003 3.14158 D107 3.14152 0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00028 0.00000 0.00003 0.00000 0.00003 -0.00026 D110 3.14142 -0.00000 -0.00001 -0.00000 -0.00002 3.14140 D111 3.14145 0.00000 0.00003 0.00000 0.00003 3.14148 D112 -0.00003 -0.00000 -0.00001 -0.00000 -0.00001 -0.00005 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001013 0.000006 NO RMS Displacement 0.000201 0.000004 NO Predicted change in Energy=-2.924110D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732990 5.276209 7.319065 2 9 0 -1.124206 7.878477 3.771819 3 9 0 3.834183 9.718462 3.960926 4 8 0 3.139120 5.677422 4.877598 5 1 0 3.376294 5.429707 3.957926 6 7 0 5.318612 7.406512 0.969542 7 7 0 4.495064 6.001968 2.519027 8 7 0 4.997050 7.113080 3.110123 9 7 0 2.016971 7.547534 8.471806 10 7 0 -0.448166 9.374188 15.437703 11 6 0 4.708233 6.228164 1.237124 12 6 0 5.478270 7.936405 2.169357 13 6 0 4.934063 7.260062 4.554955 14 6 0 3.530427 6.987293 5.059256 15 6 0 2.380825 8.044523 4.920502 16 6 0 1.044596 7.520298 4.566460 17 6 0 0.090875 8.347873 4.105469 18 6 0 0.283500 9.778402 4.193821 19 6 0 1.558975 10.217553 4.182605 20 6 0 2.589628 9.395881 4.384320 21 6 0 3.039597 7.615141 6.291359 22 6 0 2.290488 6.927903 7.363241 23 6 0 1.090004 5.482128 8.895547 24 6 0 1.333200 6.743664 9.357342 25 6 0 0.942603 7.293535 10.668627 26 6 0 0.246736 6.522392 11.606461 27 6 0 -0.113089 7.052083 12.832630 28 6 0 0.221085 8.374177 13.142833 29 6 0 0.915973 9.154805 12.215121 30 6 0 1.270670 8.614358 10.991059 31 6 0 -0.149304 8.927530 14.412501 32 1 0 4.413366 5.519023 0.476963 33 1 0 5.925118 8.892285 2.399093 34 1 0 0.837675 6.466716 4.694721 35 1 0 -0.579288 10.398642 4.430617 36 1 0 3.646663 8.420294 6.691230 37 1 0 0.580410 4.667287 9.387218 38 1 0 -0.020072 5.496113 11.383156 39 1 0 -0.651953 6.446602 13.551976 40 1 0 1.174799 10.179405 12.455820 41 1 0 1.808869 9.212661 10.267030 42 1 0 5.278749 8.256671 4.810838 43 1 0 5.595399 6.522569 5.016209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245791 0.000000 3 F 5.951951 5.292157 0.000000 4 O 2.845862 4.923752 4.201596 0.000000 5 H 3.744498 5.126949 4.313130 0.981535 0.000000 6 N 7.596797 7.041691 4.061653 4.797171 4.075635 7 N 5.585351 6.055325 4.040812 2.739849 1.910382 8 N 5.634126 6.204309 2.977271 2.938876 2.485833 9 N 2.562884 5.662719 5.325713 4.204149 5.167984 10 N 9.352174 11.780791 12.254528 11.749490 12.726771 11 C 6.837272 6.570049 4.512787 4.002310 3.132787 12 C 6.900961 6.794404 3.014709 4.231926 3.728380 13 C 4.671492 6.139899 2.757959 2.414678 2.476547 14 C 3.356386 4.910938 2.959372 1.379088 1.913833 15 C 3.719725 3.692192 2.415598 2.485965 2.958847 16 C 3.617548 2.337402 3.602832 2.807139 3.190251 17 C 4.739078 1.344647 3.988955 4.125445 4.396754 18 C 5.669031 2.401965 3.558818 5.043824 5.341551 19 C 5.855300 3.583222 2.339830 4.857228 5.126070 20 C 5.130132 4.058354 1.353602 3.791069 4.065856 21 C 2.869496 4.873877 3.238247 2.400704 3.214716 22 C 1.743802 5.045992 4.663257 2.909003 3.875530 23 C 1.714972 6.074357 7.058861 4.514524 5.441504 24 C 2.543192 6.206829 6.650237 4.946344 5.920676 25 C 3.989221 7.223561 7.696412 6.400979 7.377684 26 C 4.705708 8.068461 9.029886 7.372751 8.335957 27 C 6.079567 9.154430 10.069641 8.703395 9.673069 28 C 6.767535 9.480054 9.958363 9.170688 10.148288 29 C 6.299396 8.779562 8.772993 8.418659 9.386736 30 C 4.984026 7.641622 7.563955 7.034991 8.002538 31 C 8.197073 10.736623 11.212901 10.596759 11.574228 32 H 7.352396 6.862055 5.487144 4.584145 3.633263 33 H 7.406488 7.252940 2.737499 4.923426 4.573392 34 H 3.017628 2.587237 4.482340 2.439893 2.839514 35 H 6.318946 2.661237 4.490210 6.026298 6.368703 36 H 3.733843 5.619405 3.029021 3.327192 4.060500 37 H 2.444684 6.689557 8.096051 5.282427 6.154304 38 H 4.431526 8.051536 9.368726 7.234338 8.165400 39 H 6.775467 9.895695 11.082361 9.497826 10.454982 40 H 7.123143 9.273164 8.913362 9.030828 9.981003 41 H 4.918527 7.250569 6.642641 6.581296 7.521459 42 H 5.267520 6.497725 2.223950 3.351866 3.512623 43 H 4.666344 6.967071 3.798583 2.601307 2.690490 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184397 1.354974 0.000000 9 N 8.197847 6.630633 6.149575 0.000000 10 N 15.698891 14.237260 13.665000 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830980 15.431862 12 C 1.321300 2.197955 1.339581 7.200880 14.602701 13 C 3.608950 2.433212 1.453655 4.892217 12.323641 14 C 4.483204 2.890355 2.442525 3.774906 11.368317 15 C 4.964650 3.795934 3.315071 3.604323 10.971905 16 C 5.587306 4.289876 4.231860 4.024671 11.128754 17 C 6.168423 5.236120 5.156160 4.838934 11.391374 18 C 6.432278 5.899462 5.522310 5.126680 11.274911 19 C 5.688638 5.399931 4.754822 5.073066 11.463730 20 C 4.802671 4.316091 3.553933 4.522373 11.463243 21 C 5.793028 4.353297 3.768813 2.409291 9.945569 22 C 7.090698 5.402214 5.044679 1.299104 8.870258 23 C 9.187271 7.247390 7.169111 2.303199 7.766203 24 C 9.310106 7.570340 7.251760 1.377652 6.860300 25 C 10.641170 8.983546 8.579167 2.458619 5.385855 26 C 11.817346 10.044928 9.752034 3.743089 4.826390 27 C 13.052275 11.344965 10.983824 4.878465 3.505832 28 C 13.232920 11.694422 11.182821 5.072183 2.591206 29 C 12.202575 10.805763 10.184539 4.219944 3.506285 30 C 10.875456 9.433802 8.845841 2.835792 4.827461 31 C 14.591942 13.098999 12.550735 6.472171 1.157524 32 H 2.150516 2.099985 3.132928 8.589242 16.196312 33 H 2.149183 3.226976 2.128954 7.345734 14.520893 34 H 5.902455 4.280903 4.497682 4.101862 11.203501 35 H 7.464390 6.980971 6.605617 5.585748 11.055435 36 H 6.046560 4.896464 4.044340 2.566721 9.704552 37 H 10.040477 8.017352 8.055466 3.346268 7.734421 38 H 11.857257 9.960679 9.809648 4.102906 5.626907 39 H 13.960184 12.182587 11.890657 5.843230 3.488303 40 H 12.521770 11.278963 10.552442 4.848543 3.489128 41 H 10.100681 8.806573 8.111354 2.457394 5.644126 42 H 3.934453 3.309116 2.068717 4.954267 12.123393 43 H 4.151323 2.778071 2.083240 5.079060 12.379982 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070896 3.611983 1.516217 0.000000 15 C 4.720515 4.144232 2.695928 1.567984 0.000000 16 C 5.116280 5.057343 3.898180 2.589653 1.478400 17 C 5.834429 5.739500 4.984159 3.819870 2.449525 18 C 6.397227 5.871716 5.300961 4.368273 2.816589 19 C 5.874428 4.961620 4.502956 3.884548 2.437619 20 C 4.942444 3.921783 3.176037 2.672440 1.468761 21 C 5.500303 4.800129 2.594259 1.467374 1.580378 22 C 6.623023 6.177011 3.871083 2.617121 2.687373 23 C 8.502916 8.397737 6.064534 4.789396 4.902353 24 C 8.808775 8.382802 6.024599 4.833291 4.740812 25 C 10.211182 9.655214 7.301360 6.185117 5.972722 26 C 11.292239 10.882432 8.499348 7.339254 7.181452 27 C 12.584901 12.072726 9.697262 8.585147 8.355017 28 C 12.902936 12.175665 9.859262 8.844174 8.507636 29 C 11.977599 11.100290 8.855126 7.920852 7.522632 30 C 10.613671 9.797242 7.528479 6.552872 6.197485 31 C 14.299398 13.510977 11.215716 10.236608 9.863026 32 H 1.080589 3.137189 4.464567 4.892117 5.500401 33 H 3.150956 1.079889 2.879945 4.054628 4.431503 34 H 5.195488 5.483846 4.174844 2.766731 2.218504 35 H 7.453131 6.918809 6.345328 5.377941 3.813677 36 H 5.973243 4.902680 2.750856 2.174935 2.208852 37 H 9.268186 9.315239 7.001966 5.728550 5.882071 38 H 11.217608 11.003676 8.618544 7.404146 7.350143 39 H 13.432605 13.013960 10.621284 9.482138 9.287272 40 H 12.407925 11.373753 9.223790 8.393315 7.924219 41 H 9.942471 8.981406 6.797593 5.919200 5.502457 42 H 4.148706 2.668296 1.085134 2.174779 2.907749 43 H 3.892970 3.180757 1.092710 2.117057 3.557947 16 17 18 19 20 16 C 0.000000 17 C 1.344238 0.000000 18 C 2.411879 1.446141 0.000000 19 C 2.772565 2.378439 1.349006 0.000000 20 C 2.436824 2.723940 2.345387 1.333447 0.000000 21 C 2.638996 3.742989 4.083556 3.662189 2.647697 22 C 3.118520 4.179437 4.711536 4.633935 3.879997 23 C 4.785101 5.670591 6.419864 6.697462 6.157719 24 C 4.861996 5.630189 6.080581 6.236729 5.774411 25 C 6.107231 6.701650 6.966499 7.141308 6.828255 26 C 7.154999 7.721499 8.096307 8.395822 8.118214 27 C 8.359966 8.825192 9.067477 9.361567 9.174531 28 C 8.658028 9.038340 9.058729 9.245197 9.130467 29 C 7.822415 8.191360 8.070326 8.127989 8.011285 30 C 6.521008 6.991014 6.966488 7.000600 6.782288 31 C 10.017496 10.326112 10.263174 10.451466 10.406033 32 H 5.663718 6.312874 7.000938 6.629895 5.798576 33 H 5.513558 6.102991 5.986159 4.899025 3.914106 34 H 1.081342 2.108004 3.394890 3.853740 3.427200 35 H 3.307615 2.181855 1.088657 2.160202 3.324110 36 H 3.477843 4.397162 4.403678 3.725826 2.718626 37 H 5.620929 6.456255 7.292670 7.671443 7.171161 38 H 7.190146 7.817261 8.373572 8.754046 8.426295 39 H 9.207095 9.664529 9.977527 10.338926 10.161300 40 H 8.326453 8.617294 8.319607 8.282218 8.231936 41 H 5.995390 6.454781 6.287344 6.171911 5.937123 42 H 4.304652 5.236402 5.258222 4.251641 2.951455 43 H 4.680550 5.870346 6.284349 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615455 2.219636 1.365237 0.000000 25 C 4.864288 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447338 6.306966 5.211372 4.269112 2.794650 29 C 6.478527 5.512634 4.953627 3.762258 2.420057 30 C 5.120031 4.128586 3.772887 2.484439 1.398628 31 C 8.822948 7.722898 6.621439 5.702782 4.228332 32 H 6.331520 7.342505 9.050892 9.478834 10.911696 33 H 5.010695 6.458490 8.787002 8.609269 9.786044 34 H 2.952388 3.073168 4.322039 4.697050 6.031766 35 H 4.930168 5.374191 6.847937 6.425659 7.132364 36 H 1.084756 2.125568 4.475302 3.907858 4.939758 37 H 4.931712 3.482992 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228583 6.869501 5.064282 4.650165 3.402000 40 H 6.932064 6.144216 5.894671 4.629253 3.402384 41 H 4.457883 3.726133 4.039134 2.673900 2.143534 42 H 2.759947 4.148505 6.475224 6.207032 7.351428 43 H 3.058079 4.073732 6.035757 6.087747 7.361572 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433682 2.452539 3.717616 32 H 11.926159 13.247701 13.643730 12.776347 11.401923 33 H 11.074116 12.194465 12.175072 11.023378 9.775633 34 H 6.937180 8.214145 8.682694 7.986763 6.666613 35 H 8.197583 9.055972 8.980076 8.023805 7.045950 36 H 6.270648 7.329702 7.304785 6.205607 4.916455 37 H 2.911666 4.247242 5.289120 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403055 2.154160 1.083851 2.145714 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631881 9.740231 9.747611 8.640826 7.374807 43 H 8.487616 9.693486 9.917345 8.980537 7.666662 31 32 33 34 35 31 C 0.000000 32 H 15.054404 0.000000 33 H 13.461865 4.166399 0.000000 34 H 10.072983 5.610095 6.085669 0.000000 35 H 10.098864 8.023008 6.978789 4.187789 0.000000 36 H 8.618856 6.900893 4.882271 3.961430 5.184872 37 H 6.628396 9.737024 9.759631 5.032262 7.665587 38 H 4.579111 11.772890 11.295692 6.812706 8.525568 39 H 2.673605 14.052537 13.176723 8.981668 9.940980 40 H 2.673769 13.255206 11.196427 8.610016 8.217589 41 H 4.593547 10.782939 8.885414 6.287611 6.416663 42 H 11.050147 5.198662 2.576492 4.789631 6.248937 43 H 11.272789 4.796776 3.545922 4.768901 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634000 2.243057 0.000000 39 H 8.333270 4.693601 2.450812 0.000000 40 H 6.514222 6.336645 4.950915 4.297953 0.000000 41 H 4.097765 4.789948 4.289929 4.949505 2.475367 42 H 2.495266 7.476719 8.882205 10.717139 8.887354 43 H 3.194468 6.906367 8.551325 10.578020 9.394785 41 42 43 41 H 0.000000 42 H 6.536361 0.000000 43 H 7.010387 1.774698 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): 0.3202121 0.0637648 0.0616382 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 2859.4098715792 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000139 -0.000106 0.000057 Rot= 1.000000 0.000002 -0.000001 -0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2670. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 2220 2134. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2670. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2465 2408. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 A.U. after 5 cycles NFock= 5 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 -0.000001012 0.000000004 -0.000000550 2 9 0.000000512 0.000001853 -0.000000487 3 9 0.000001388 -0.000000114 0.000000672 4 8 -0.000000476 0.000000009 -0.000000216 5 1 -0.000000378 0.000000036 -0.000000244 6 7 0.000000870 -0.000000171 0.000000307 7 7 0.000000113 -0.000000094 0.000000159 8 7 0.000000443 -0.000000438 0.000000467 9 7 -0.000000312 -0.000000249 0.000000064 10 7 -0.000000698 -0.000000547 0.000000007 11 6 0.000000368 0.000000146 0.000000132 12 6 0.000000832 -0.000000522 0.000000655 13 6 0.000000130 -0.000000675 0.000000358 14 6 0.000000187 -0.000000122 0.000000114 15 6 0.000000411 0.000000206 0.000000088 16 6 0.000000368 0.000000882 -0.000000176 17 6 0.000000949 0.000001565 -0.000000161 18 6 0.000001294 0.000001130 0.000000151 19 6 0.000001397 0.000000912 0.000000332 20 6 0.000001124 0.000000242 0.000000470 21 6 0.000000071 -0.000000270 0.000000123 22 6 -0.000000277 -0.000000164 -0.000000071 23 6 -0.000001172 0.000000192 -0.000000567 24 6 -0.000000696 -0.000000162 -0.000000290 25 6 -0.000000712 -0.000000190 -0.000000282 26 6 -0.000001128 -0.000000123 -0.000000618 27 6 -0.000001214 -0.000000250 -0.000000469 28 6 -0.000000715 -0.000000398 -0.000000118 29 6 -0.000000177 -0.000000458 0.000000079 30 6 -0.000000270 -0.000000510 0.000000040 31 6 -0.000000598 -0.000000471 -0.000000169 32 1 0.000000210 0.000000336 -0.000000020 33 1 0.000001260 -0.000000632 0.000000845 34 1 -0.000000100 0.000000974 -0.000000422 35 1 0.000001575 0.000001562 0.000000079 36 1 0.000000331 -0.000000529 0.000000384 37 1 -0.000001562 0.000000185 -0.000000858 38 1 -0.000001528 0.000000047 -0.000000722 39 1 -0.000001516 -0.000000138 -0.000000637 40 1 0.000000128 -0.000000673 0.000000335 41 1 0.000000102 -0.000000500 0.000000255 42 1 0.000000590 -0.000000863 0.000000616 43 1 -0.000000113 -0.000001019 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001853 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000034 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 25 26 28 39 106 109 110 DE= -2.89D-09 DEPred=-2.92D-09 R= 9.90D-01 Trust test= 9.90D-01 RLast= 9.63D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00006 0.00183 0.00244 0.00261 0.00805 Eigenvalues --- 0.01054 0.01252 0.01523 0.01665 0.01833 Eigenvalues --- 0.01861 0.01924 0.01995 0.02013 0.02109 Eigenvalues --- 0.02120 0.02151 0.02171 0.02186 0.02205 Eigenvalues --- 0.02232 0.02237 0.02271 0.02353 0.02381 Eigenvalues --- 0.02490 0.02549 0.02578 0.02631 0.02702 Eigenvalues --- 0.03411 0.03617 0.03879 0.05083 0.05337 Eigenvalues --- 0.05634 0.05869 0.06100 0.06746 0.07123 Eigenvalues --- 0.07534 0.08153 0.09147 0.09948 0.12232 Eigenvalues --- 0.12971 0.13892 0.15623 0.15693 0.15882 Eigenvalues --- 0.15953 0.15996 0.16001 0.16016 0.16055 Eigenvalues --- 0.16446 0.17645 0.19119 0.20553 0.21149 Eigenvalues --- 0.21948 0.22371 0.22650 0.22836 0.23615 Eigenvalues --- 0.23948 0.24183 0.24250 0.24469 0.24933 Eigenvalues --- 0.25037 0.25671 0.25886 0.25984 0.28040 Eigenvalues --- 0.28709 0.29144 0.30311 0.31634 0.32279 Eigenvalues --- 0.32970 0.33759 0.34341 0.34935 0.35061 Eigenvalues --- 0.35184 0.35347 0.35388 0.35432 0.35478 Eigenvalues --- 0.35511 0.35552 0.35643 0.35861 0.35896 Eigenvalues --- 0.36022 0.36194 0.36514 0.40466 0.41954 Eigenvalues --- 0.42615 0.42772 0.43709 0.45829 0.46086 Eigenvalues --- 0.46706 0.47499 0.47793 0.48581 0.49118 Eigenvalues --- 0.49821 0.51156 0.51709 0.53152 0.53462 Eigenvalues --- 0.54001 0.55729 0.57236 0.59231 0.60686 Eigenvalues --- 0.64754 0.66587 1.21440 Eigenvalue 1 is 6.01D-05 Eigenvector: D88 D87 D86 D85 D25 1 0.50205 0.49795 0.47106 0.46695 -0.07727 D24 D23 D90 D83 D92 1 -0.07666 -0.07309 0.05840 0.05649 0.05432 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-1.16157511D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23615 0.76385 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00035921 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00001 -0.00001 -0.00000 3.29531 R2 3.24083 -0.00000 0.00000 -0.00000 -0.00000 3.24083 R3 2.54101 0.00000 0.00000 -0.00000 0.00000 2.54102 R4 2.55794 0.00000 0.00000 -0.00000 0.00000 2.55794 R5 1.85483 0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60610 0.00000 -0.00000 -0.00000 -0.00000 2.60610 R7 2.55824 -0.00000 0.00000 -0.00000 0.00000 2.55824 R8 2.49689 0.00000 -0.00000 0.00001 0.00000 2.49690 R9 2.56053 -0.00000 -0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 -0.00000 0.00000 -0.00000 2.49263 R11 2.53144 0.00000 0.00000 -0.00000 -0.00000 2.53144 R12 2.74701 -0.00000 -0.00000 0.00000 -0.00000 2.74701 R13 2.45495 0.00000 -0.00000 0.00000 0.00000 2.45495 R14 2.60338 -0.00000 -0.00000 0.00000 0.00000 2.60339 R15 2.18740 0.00000 0.00000 0.00000 0.00001 2.18741 R16 2.04202 -0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 -0.00000 -0.00000 0.00000 0.00000 2.86524 R19 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R20 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96306 -0.00000 0.00001 -0.00001 0.00000 2.96306 R22 2.77293 -0.00000 -0.00001 0.00000 -0.00000 2.77293 R23 2.79377 -0.00000 -0.00001 0.00000 -0.00000 2.79377 R24 2.77556 0.00000 -0.00000 -0.00000 -0.00000 2.77556 R25 2.98648 0.00000 -0.00001 0.00000 -0.00000 2.98648 R26 2.54024 -0.00000 0.00000 -0.00000 0.00000 2.54024 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73281 -0.00000 -0.00001 0.00001 0.00000 2.73281 R29 2.54925 -0.00000 0.00000 -0.00000 0.00000 2.54925 R30 2.05726 -0.00000 0.00000 -0.00000 -0.00000 2.05726 R31 2.51985 0.00000 0.00000 -0.00000 -0.00000 2.51985 R32 2.79168 -0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 0.00000 0.00000 2.64455 R38 2.64302 -0.00000 0.00000 0.00000 0.00000 2.64303 R39 2.61407 0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R41 2.64280 0.00000 -0.00000 0.00001 0.00000 2.64280 R42 2.04793 0.00000 -0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 0.00000 -0.00000 0.00000 0.00000 2.64082 R44 2.70927 0.00000 -0.00001 0.00001 0.00000 2.70927 R45 2.61590 0.00000 -0.00000 0.00000 -0.00000 2.61590 R46 2.04818 -0.00000 -0.00000 0.00000 -0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 -0.00000 -0.00000 0.00001 0.00000 1.55365 A2 1.86980 0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 -0.00000 -0.00001 0.00002 0.00000 1.79679 A4 1.79616 0.00000 -0.00001 0.00002 0.00000 1.79617 A5 1.90786 -0.00000 0.00001 -0.00001 -0.00000 1.90786 A6 2.09492 -0.00000 -0.00001 0.00001 -0.00000 2.09492 A7 2.28028 0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A9 1.99789 0.00000 0.00002 -0.00002 -0.00001 1.99788 A10 2.15941 -0.00000 -0.00001 0.00002 0.00001 2.15941 A11 2.12589 -0.00000 -0.00000 0.00000 0.00000 2.12589 A12 1.92604 0.00000 0.00000 -0.00001 -0.00000 1.92604 A13 2.21201 -0.00000 -0.00000 0.00001 0.00000 2.21201 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93105 -0.00000 0.00000 -0.00001 -0.00000 1.93104 A16 1.88965 0.00000 -0.00000 0.00001 0.00000 1.88965 A17 1.90190 -0.00000 -0.00000 -0.00000 -0.00000 1.90190 A18 1.96151 -0.00000 -0.00000 0.00001 0.00000 1.96152 A19 1.87389 0.00000 0.00001 -0.00001 -0.00000 1.87388 A20 1.90506 -0.00000 -0.00000 0.00000 -0.00000 1.90506 A21 1.97114 0.00000 0.00000 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2.12815 -0.00000 -0.00000 0.00000 -0.00000 2.12815 A41 2.05348 -0.00000 -0.00001 0.00001 0.00000 2.05348 A42 2.11354 0.00000 0.00000 -0.00000 -0.00000 2.11354 A43 2.10864 0.00000 0.00001 -0.00001 0.00000 2.10865 A44 2.18929 0.00000 0.00002 -0.00002 -0.00000 2.18929 A45 2.02630 -0.00000 -0.00002 0.00002 -0.00000 2.02630 A46 2.14647 0.00000 -0.00005 0.00005 0.00000 2.14647 A47 1.92983 -0.00000 0.00001 -0.00001 -0.00000 1.92983 A48 1.94079 -0.00000 0.00001 -0.00001 0.00000 1.94079 A49 1.98896 0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19489 -0.00000 -0.00001 0.00000 -0.00000 2.19489 A51 2.09905 0.00000 0.00000 -0.00000 0.00000 2.09906 A52 1.93382 0.00000 0.00000 -0.00000 -0.00000 1.93382 A53 2.10020 -0.00000 -0.00000 0.00000 0.00000 2.10020 A54 2.24914 -0.00000 -0.00000 0.00000 0.00000 2.24914 A55 1.99344 -0.00000 -0.00000 0.00000 0.00000 1.99344 A56 2.07771 -0.00000 -0.00000 0.00000 0.00000 2.07772 A57 2.21203 0.00000 0.00000 -0.00001 -0.00000 2.21203 A58 2.12019 0.00000 0.00000 -0.00000 -0.00000 2.12019 A59 2.08866 0.00000 -0.00000 0.00000 0.00000 2.08866 A60 2.07433 -0.00000 -0.00000 0.00000 0.00000 2.07433 A61 2.10874 0.00000 -0.00000 0.00000 0.00000 2.10874 A62 2.10157 -0.00000 0.00000 0.00000 0.00000 2.10157 A63 2.07288 -0.00000 0.00000 -0.00000 -0.00000 2.07288 A64 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A65 2.09876 0.00000 -0.00000 0.00000 -0.00000 2.09876 A66 2.09412 -0.00000 0.00000 -0.00000 0.00000 2.09412 A67 2.09399 -0.00000 -0.00000 0.00000 0.00000 2.09399 A68 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09528 -0.00000 -0.00000 -0.00000 -0.00000 2.09528 A70 2.09018 0.00000 0.00000 -0.00000 -0.00000 2.09018 A71 2.09368 -0.00000 0.00000 -0.00000 0.00000 2.09369 A72 2.09932 0.00000 -0.00000 0.00000 -0.00000 2.09932 A73 2.10883 0.00000 -0.00000 0.00000 0.00000 2.10883 A74 2.07645 -0.00000 0.00000 -0.00000 0.00000 2.07645 A75 2.09791 -0.00000 -0.00000 -0.00000 -0.00000 2.09790 A76 3.14156 -0.00000 0.00007 -0.00008 -0.00001 3.14155 A77 3.14184 -0.00000 0.00001 -0.00002 -0.00001 3.14183 D1 0.00920 -0.00000 0.00002 -0.00002 -0.00000 0.00920 D2 3.12518 0.00000 0.00005 -0.00007 -0.00002 3.12516 D3 -0.00784 -0.00000 -0.00002 0.00001 -0.00001 -0.00785 D4 3.14002 -0.00000 -0.00005 -0.00001 -0.00005 3.13997 D5 -0.81324 0.00000 -0.00001 0.00006 0.00005 -0.81319 D6 1.73356 -0.00000 -0.00000 0.00004 0.00004 1.73359 D7 2.95455 0.00000 0.00000 0.00003 0.00003 2.95458 D8 -0.00820 -0.00000 0.00002 -0.00002 -0.00000 -0.00820 D9 3.13399 0.00000 0.00001 -0.00001 0.00000 3.13399 D10 0.00769 -0.00000 -0.00001 0.00001 0.00000 0.00769 D11 -3.13187 0.00000 0.00001 -0.00001 -0.00001 -3.13187 D12 -0.00009 -0.00000 0.00001 -0.00000 0.00000 -0.00009 D13 3.12650 -0.00000 0.00006 -0.00009 -0.00003 3.12648 D14 0.00525 0.00000 -0.00001 0.00001 0.00000 0.00525 D15 -3.13693 0.00000 -0.00000 0.00000 -0.00000 -3.13693 D16 -0.00506 0.00000 0.00000 -0.00001 -0.00000 -0.00506 D17 3.13459 0.00000 -0.00001 0.00002 0.00001 3.13460 D18 -3.12954 0.00000 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-0.00002 0.00003 0.00001 -0.92349 D37 2.85981 -0.00000 -0.00004 0.00006 0.00002 2.85983 D38 1.55126 0.00000 -0.00002 0.00004 0.00002 1.55128 D39 -0.03816 -0.00000 0.00001 -0.00001 -0.00000 -0.03816 D40 -2.56369 -0.00000 0.00005 -0.00004 0.00001 -2.56368 D41 2.45035 -0.00000 0.00003 -0.00004 -0.00001 2.45034 D42 -0.07518 -0.00000 0.00006 -0.00006 -0.00000 -0.07518 D43 0.10051 0.00000 -0.00007 0.00009 0.00002 0.10052 D44 2.67379 0.00000 -0.00004 0.00005 0.00001 2.67380 D45 -2.36171 0.00000 -0.00007 0.00007 0.00001 -2.36170 D46 0.21158 -0.00000 -0.00004 0.00004 0.00000 0.21158 D47 -2.85276 0.00000 0.00008 -0.00006 0.00001 -2.85274 D48 0.30328 0.00000 0.00006 -0.00005 0.00001 0.30329 D49 -0.25741 0.00000 0.00004 -0.00004 0.00000 -0.25741 D50 2.89862 0.00000 0.00003 -0.00003 0.00000 2.89862 D51 2.32168 -0.00000 0.00009 -0.00008 0.00001 2.32169 D52 -0.80548 0.00000 0.00008 -0.00007 0.00001 -0.80546 D53 0.03071 0.00000 -0.00009 0.00007 -0.00002 0.03069 D54 3.04230 0.00000 -0.00010 0.00009 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2.69609 D73 2.76701 0.00000 0.00004 -0.00003 0.00001 2.76702 D74 -0.24008 0.00000 0.00005 -0.00005 0.00000 -0.24008 D75 -0.09112 -0.00000 0.00006 -0.00002 0.00004 -0.09108 D76 3.02337 -0.00000 0.00009 -0.00007 0.00002 3.02339 D77 1.24786 0.00000 0.00006 -0.00001 0.00005 1.24791 D78 -1.92084 0.00000 0.00009 -0.00006 0.00003 -1.92081 D79 -2.68773 -0.00000 0.00004 0.00001 0.00005 -2.68768 D80 0.42676 -0.00000 0.00007 -0.00004 0.00003 0.42679 D81 0.00534 0.00000 0.00002 -0.00000 0.00002 0.00536 D82 -3.13558 0.00000 0.00000 -0.00002 -0.00002 -3.13560 D83 3.13999 0.00000 0.00005 0.00002 0.00007 3.14006 D84 -0.00093 0.00000 0.00003 -0.00000 0.00003 -0.00090 D85 3.14132 0.00000 0.00029 0.00028 0.00057 -3.14130 D86 -0.00029 0.00000 0.00027 0.00030 0.00057 0.00029 D87 -0.00098 0.00000 0.00031 0.00030 0.00060 -0.00037 D88 3.14061 0.00000 0.00028 0.00032 0.00061 3.14121 D89 -3.14150 -0.00000 0.00001 0.00002 0.00003 -3.14147 D90 0.00026 0.00000 0.00003 0.00004 0.00007 0.00033 D91 0.00011 0.00000 0.00004 -0.00001 0.00003 0.00013 D92 -3.14132 0.00000 0.00005 0.00001 0.00007 -3.14125 D93 -3.14144 -0.00000 0.00002 -0.00005 -0.00003 -3.14147 D94 0.00009 0.00000 -0.00002 -0.00001 -0.00002 0.00007 D95 0.00014 -0.00000 -0.00001 -0.00002 -0.00003 0.00011 D96 -3.14151 0.00000 -0.00004 0.00002 -0.00002 -3.14153 D97 -0.00023 0.00000 -0.00004 0.00003 -0.00001 -0.00024 D98 3.14149 0.00000 -0.00001 0.00002 0.00001 3.14150 D99 3.14120 -0.00000 -0.00005 0.00001 -0.00005 3.14115 D100 -0.00027 -0.00000 -0.00003 -0.00000 -0.00003 -0.00030 D101 0.00011 -0.00000 0.00001 -0.00002 -0.00001 0.00010 D102 -3.14127 0.00000 0.00003 -0.00003 -0.00000 -3.14128 D103 3.14158 -0.00000 -0.00002 -0.00001 -0.00003 3.14155 D104 0.00019 -0.00000 0.00000 -0.00002 -0.00002 0.00017 D105 0.00013 -0.00000 0.00002 -0.00001 0.00001 0.00014 D106 3.14158 -0.00000 0.00002 -0.00002 0.00001 3.14158 D107 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 0.00000 -0.00002 0.00003 0.00001 -0.00025 D110 3.14140 -0.00000 0.00001 -0.00001 -0.00000 3.14140 D111 3.14148 0.00000 -0.00002 0.00004 0.00001 3.14150 D112 -0.00005 0.00000 0.00001 -0.00001 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.002022 0.000006 NO RMS Displacement 0.000359 0.000004 NO Predicted change in Energy=-7.722034D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732899 5.276204 7.319033 2 9 0 -1.124135 7.878850 3.771815 3 9 0 3.834411 9.718407 3.961019 4 8 0 3.138987 5.677404 4.877550 5 1 0 3.376172 5.429691 3.957882 6 7 0 5.318518 7.406476 0.969538 7 7 0 4.494996 6.001887 2.518991 8 7 0 4.997033 7.112961 3.110118 9 7 0 2.016981 7.547496 8.471812 10 7 0 -0.448324 9.374198 15.437646 11 6 0 4.708119 6.228130 1.237089 12 6 0 5.478234 7.936316 2.169370 13 6 0 4.934072 7.259891 4.554957 14 6 0 3.530414 6.987232 5.059255 15 6 0 2.380899 8.044565 4.920535 16 6 0 1.044628 7.520465 4.566470 17 6 0 0.090982 8.348134 4.105491 18 6 0 0.283729 9.778644 4.193879 19 6 0 1.559243 10.217684 4.182683 20 6 0 2.589823 9.395918 4.384387 21 6 0 3.039635 7.615085 6.291375 22 6 0 2.290473 6.927871 7.363237 23 6 0 1.089921 5.482123 8.895518 24 6 0 1.333185 6.743635 9.357340 25 6 0 0.942596 7.293505 10.668628 26 6 0 0.247291 6.522160 11.606714 27 6 0 -0.112567 7.051861 12.832869 28 6 0 0.221014 8.374168 13.142805 29 6 0 0.915357 9.154993 12.214851 30 6 0 1.270092 8.614532 10.990806 31 6 0 -0.149416 8.927536 14.412455 32 1 0 4.413205 5.519027 0.476910 33 1 0 5.925117 8.892173 2.399133 34 1 0 0.837615 6.466898 4.694706 35 1 0 -0.579009 10.398953 4.430675 36 1 0 3.646769 8.420174 6.691270 37 1 0 0.580245 4.667312 9.387154 38 1 0 -0.019014 5.495701 11.383634 39 1 0 -0.650987 6.446220 13.552412 40 1 0 1.173729 10.179756 12.455345 41 1 0 1.807870 9.212988 10.266591 42 1 0 5.278857 8.256456 4.810880 43 1 0 5.595339 6.522316 5.016174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245872 0.000000 3 F 5.951956 5.292158 0.000000 4 O 2.845854 4.923740 4.201588 0.000000 5 H 3.744495 5.126964 4.313128 0.981533 0.000000 6 N 7.596763 7.041567 4.061595 4.797145 4.075608 7 N 5.585356 6.055344 4.040834 2.739863 1.910388 8 N 5.634112 6.204283 2.977259 2.938873 2.485818 9 N 2.562883 5.662719 5.325707 4.204148 5.167984 10 N 9.352174 11.780679 12.254520 11.749498 12.726778 11 C 6.837261 6.569999 4.512781 4.002303 3.132778 12 C 6.900925 6.794292 3.014633 4.231902 3.728352 13 C 4.671471 6.139893 2.757955 2.414676 2.476526 14 C 3.356378 4.910938 2.959366 1.379087 1.913830 15 C 3.719748 3.692192 2.415598 2.485959 2.958857 16 C 3.617600 2.337402 3.602833 2.807131 3.190268 17 C 4.739146 1.344648 3.988957 4.125433 4.396768 18 C 5.669096 2.401965 3.558819 5.043815 5.341562 19 C 5.855346 3.583222 2.339829 4.857218 5.126075 20 C 5.130157 4.058352 1.353602 3.791060 4.065858 21 C 2.869496 4.873883 3.238239 2.400704 3.214715 22 C 1.743802 5.046011 4.663252 2.909000 3.875529 23 C 1.714971 6.074428 7.058867 4.514518 5.441502 24 C 2.543191 6.206869 6.650238 4.946341 5.920675 25 C 3.989219 7.223576 7.696412 6.400977 7.377684 26 C 4.705703 8.068895 9.029954 7.372731 8.335947 27 C 6.079563 9.154774 10.069698 8.703380 9.673062 28 C 6.767533 9.479991 9.958354 9.170689 10.148290 29 C 6.299398 8.779119 8.772915 8.418678 9.386747 30 C 4.984028 7.641164 7.563872 7.035011 8.002549 31 C 8.197071 10.736529 11.212889 10.596763 11.574230 32 H 7.352391 6.862018 5.487149 4.584140 3.633260 33 H 7.406440 7.252795 2.737372 4.923394 4.573358 34 H 3.017678 2.587238 4.482342 2.439886 2.839538 35 H 6.319026 2.661236 4.490211 6.026293 6.368717 36 H 3.733836 5.619411 3.029008 3.327192 4.060495 37 H 2.444684 6.689613 8.096054 5.282421 6.154301 38 H 4.431519 8.052359 9.368849 7.234301 8.165381 39 H 6.775460 9.896281 11.082455 9.497800 10.454967 40 H 7.123145 9.272435 8.913229 9.030858 9.981020 41 H 4.918535 7.249738 6.642480 6.581336 7.521483 42 H 5.267500 6.497734 2.223958 3.351865 3.512608 43 H 4.666305 6.967062 3.798581 2.601300 2.690449 6 7 8 9 10 6 N 0.000000 7 N 2.247635 0.000000 8 N 2.184396 1.354975 0.000000 9 N 8.197814 6.630652 6.149577 0.000000 10 N 15.698871 14.237294 13.665030 7.611663 0.000000 11 C 1.353761 1.319045 2.091562 7.830974 15.431865 12 C 1.321301 2.197955 1.339580 7.200849 14.602696 13 C 3.608949 2.433212 1.453655 4.892228 12.323693 14 C 4.483176 2.890374 2.442522 3.774907 11.368331 15 C 4.964589 3.795965 3.315065 3.604315 10.971875 16 C 5.587222 4.289905 4.231847 4.024661 11.128688 17 C 6.168310 5.236142 5.156137 4.838931 11.391286 18 C 6.432158 5.899484 5.522286 5.126684 11.274829 19 C 5.688527 5.399950 4.754798 5.073072 11.463681 20 C 4.802588 4.316113 3.553916 4.522372 11.463216 21 C 5.792993 4.353316 3.768810 2.409294 9.945582 22 C 7.090663 5.402230 5.044675 1.299104 8.870265 23 C 9.187237 7.247398 7.169101 2.303200 7.766201 24 C 9.310073 7.570353 7.251756 1.377653 6.860303 25 C 10.641138 8.983563 8.579169 2.458621 5.385858 26 C 11.817312 10.044918 9.751986 3.743090 4.826390 27 C 13.052243 11.344961 10.983789 4.878467 3.505830 28 C 13.232891 11.694446 11.182836 5.072185 2.591210 29 C 12.202549 10.805813 10.184603 4.219948 3.506292 30 C 10.875429 9.433852 8.845905 2.835796 4.827467 31 C 14.591914 13.099026 12.550755 6.472174 1.157527 32 H 2.150520 2.099985 3.132932 8.589239 16.196309 33 H 2.149186 3.226975 2.128952 7.345687 14.520879 34 H 5.902387 4.280935 4.497674 4.101844 11.203428 35 H 7.464262 6.980992 6.605593 5.585764 11.055343 36 H 6.046532 4.896479 4.044338 2.566730 9.704589 37 H 10.040443 8.017357 8.055457 3.346269 7.734416 38 H 11.857222 9.960643 9.809553 4.102907 5.626905 39 H 13.960150 12.182567 11.890592 5.843232 3.488300 40 H 12.521746 11.279031 10.552543 4.848547 3.489139 41 H 10.100659 8.806651 8.111472 2.457401 5.644131 42 H 3.934457 3.309120 2.068719 4.954279 12.123452 43 H 4.151341 2.778043 2.083238 5.079082 12.380072 11 12 13 14 15 11 C 0.000000 12 C 2.092874 0.000000 13 C 3.481929 2.538639 0.000000 14 C 4.070894 3.611952 1.516218 0.000000 15 C 4.720504 4.144166 2.695933 1.567986 0.000000 16 C 5.116256 5.057260 3.898180 2.589653 1.478398 17 C 5.834389 5.739393 4.984156 3.819870 2.449524 18 C 6.397185 5.871600 5.300960 4.368274 2.816590 19 C 5.874392 4.961508 4.502954 3.884548 2.437620 20 C 4.942423 3.921691 3.176036 2.672438 1.468761 21 C 5.500299 4.800092 2.594263 1.467373 1.580376 22 C 6.623016 6.176977 3.871084 2.617119 2.687374 23 C 8.502906 8.397703 6.064522 4.789392 4.902369 24 C 8.808768 8.382770 6.024599 4.833289 4.740818 25 C 10.211176 9.655186 7.301369 6.185117 5.972720 26 C 11.292234 10.882374 8.499261 7.339237 7.181573 27 C 12.584897 12.072677 9.697199 8.585136 8.355110 28 C 12.902932 12.175646 9.859294 8.844179 8.507613 29 C 11.977596 11.100302 8.855250 7.920875 7.522494 30 C 10.613667 9.797253 7.528609 6.552896 6.197333 31 C 14.299396 13.510963 11.215756 10.236615 9.862996 32 H 1.080589 3.137195 4.464568 4.892119 5.500401 33 H 3.150961 1.079889 2.879946 4.054584 4.431410 34 H 5.195471 5.483781 4.174844 2.766732 2.218503 35 H 7.453085 6.918690 6.345330 5.377946 3.813680 36 H 5.973241 4.902649 2.750861 2.174933 2.208849 37 H 9.268174 9.315207 7.001957 5.728545 5.882081 38 H 11.217603 11.003590 8.618368 7.404112 7.350370 39 H 13.432600 13.013892 10.621165 9.482116 9.287429 40 H 12.407922 11.373789 9.223987 8.393350 7.923993 41 H 9.942470 8.981450 6.797829 5.919247 5.502171 42 H 4.148714 2.668299 1.085133 2.174781 2.907763 43 H 3.892966 3.180787 1.092709 2.117055 3.557951 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446141 0.000000 19 C 2.772564 2.378438 1.349006 0.000000 20 C 2.436823 2.723938 2.345387 1.333446 0.000000 21 C 2.638997 3.742994 4.083564 3.662194 2.647697 22 C 3.118526 4.179452 4.711556 4.633950 3.880002 23 C 4.785138 5.670649 6.419925 6.697508 6.157743 24 C 4.862012 5.630222 6.080622 6.236761 5.774426 25 C 6.107230 6.701661 6.966520 7.141328 6.828263 26 C 7.155235 7.721849 8.096674 8.396091 8.118370 27 C 8.360145 8.825468 9.067774 9.361789 9.174658 28 C 8.657983 9.038287 9.058684 9.245171 9.130450 29 C 7.822156 8.190991 8.069937 8.127707 8.011120 30 C 6.520729 6.990624 6.966081 7.000302 6.782110 31 C 10.017436 10.326036 10.263104 10.451423 10.406006 32 H 5.663706 6.312848 7.000912 6.629874 5.798567 33 H 5.513448 6.102849 5.986001 4.898866 3.913973 34 H 1.081343 2.108004 3.394890 3.853740 3.427198 35 H 3.307617 2.181855 1.088656 2.160204 3.324112 36 H 3.477843 4.397166 4.403685 3.725831 2.718625 37 H 5.620954 6.456298 7.292718 7.671478 7.171177 38 H 7.190600 7.817918 8.374236 8.754525 8.426575 39 H 9.207402 9.664994 9.978019 10.339288 10.161508 40 H 8.326034 8.616684 8.318943 8.281727 8.231651 41 H 5.994877 6.454055 6.286557 6.171317 5.936769 42 H 4.304662 5.236413 5.258236 4.251655 2.951470 43 H 4.680546 5.870341 6.284349 5.535388 4.205933 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890048 2.424747 0.000000 24 C 3.615458 2.219637 1.365236 0.000000 25 C 4.864292 3.588325 2.539042 1.474583 0.000000 26 C 6.102827 4.727186 3.023621 2.507569 1.399438 27 C 7.283182 5.975520 4.405994 3.776838 2.419855 28 C 7.447344 6.306968 5.211370 4.269111 2.794649 29 C 6.478537 5.512638 4.953627 3.762260 2.420058 30 C 5.120042 4.128590 3.772887 2.484441 1.398629 31 C 8.822955 7.722901 6.621437 5.702782 4.228332 32 H 6.331520 7.342501 9.050886 9.478830 10.911692 33 H 5.010640 6.458440 8.786955 8.609222 9.786001 34 H 2.952385 3.073166 4.322067 4.697055 6.031754 35 H 4.930184 5.374222 6.848019 6.425718 7.132401 36 H 1.084756 2.125570 4.475301 3.907861 4.939769 37 H 4.931715 3.482993 1.079533 2.208829 2.944549 38 H 6.306998 4.852673 2.724086 2.737088 2.160562 39 H 8.228584 6.869502 5.064277 4.650164 3.402000 40 H 6.932076 6.144220 5.894671 4.629254 3.402385 41 H 4.457901 3.726141 4.039139 2.673905 2.143536 42 H 2.759952 4.148506 6.475212 6.207032 7.351438 43 H 3.058089 4.073736 6.035736 6.087747 7.361589 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398511 0.000000 29 C 2.783514 2.421103 1.397462 0.000000 30 C 2.409042 2.783322 2.406126 1.384277 0.000000 31 C 3.716907 2.452470 1.433683 2.452539 3.717615 32 H 11.926174 13.247713 13.643723 12.776323 11.401899 33 H 11.074033 12.194393 12.175041 11.023388 9.775642 34 H 6.937391 8.214300 8.682641 7.986519 6.666351 35 H 8.198038 9.056348 8.980034 8.023338 7.045470 36 H 6.270605 7.329674 7.304808 6.205684 4.916541 37 H 2.911660 4.247236 5.289116 5.314833 4.316032 38 H 1.083652 2.128536 3.381992 3.867091 3.397531 39 H 2.144391 1.083716 2.155260 3.402933 3.867034 40 H 3.867359 3.403058 2.154162 1.083850 2.145714 41 H 3.387018 3.865790 3.390331 2.143749 1.082517 42 H 8.631789 9.740164 9.747646 8.640965 7.374950 43 H 8.487451 9.693365 9.917402 8.980767 7.666900 31 32 33 34 35 31 C 0.000000 32 H 15.054397 0.000000 33 H 13.461840 4.166405 0.000000 34 H 10.072916 5.610089 6.085580 0.000000 35 H 10.098790 8.022975 6.978625 4.187791 0.000000 36 H 8.618883 6.900894 4.882222 3.961427 5.184888 37 H 6.628391 9.737014 9.759587 5.032278 7.665654 38 H 4.579111 11.772924 11.295573 6.813134 8.526377 39 H 2.673607 14.052561 13.176626 8.981944 9.941597 40 H 2.673770 13.255169 11.196471 8.609635 8.216780 41 H 4.593545 10.782901 8.885467 6.287154 6.415732 42 H 11.050192 5.198669 2.576493 4.789639 6.248955 43 H 11.272862 4.796764 3.545967 4.768894 7.313939 36 37 38 39 40 36 H 0.000000 37 H 5.545749 0.000000 38 H 6.633912 2.243050 0.000000 39 H 8.333215 4.693593 2.450811 0.000000 40 H 6.514340 6.336644 4.950916 4.297957 0.000000 41 H 4.097929 4.789952 4.289932 4.949506 2.475363 42 H 2.495271 7.476709 8.882021 10.717013 8.887576 43 H 3.194485 6.906350 8.550991 10.577795 9.395146 41 42 43 41 H 0.000000 42 H 6.536626 0.000000 43 H 7.010814 1.774696 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): 0.3202149 0.0637654 0.0616378 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 2859.4115863824 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000411 0.000326 -0.000216 Rot= 1.000000 -0.000007 0.000003 0.000017 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 587. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3426 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 587. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 3399 2653. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 A.U. after 5 cycles NFock= 5 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 -0.000001387 -0.000000404 -0.000001344 2 9 0.000000917 0.000001931 -0.000000143 3 9 0.000001183 -0.000000307 0.000000848 4 8 0.000000366 -0.000000594 0.000000870 5 1 -0.000000691 -0.000000910 -0.000001756 6 7 0.000001548 0.000001066 -0.000000462 7 7 -0.000001077 -0.000001009 0.000002084 8 7 -0.000000085 -0.000001513 -0.000000435 9 7 -0.000000084 -0.000000984 0.000000377 10 7 0.000001473 -0.000002940 -0.000006196 11 6 0.000001542 0.000002404 0.000002743 12 6 0.000001090 -0.000002417 -0.000001117 13 6 -0.000000389 -0.000000917 -0.000000101 14 6 -0.000000697 0.000000391 -0.000000266 15 6 0.000001410 0.000001271 -0.000000565 16 6 -0.000000017 0.000000244 0.000000118 17 6 0.000000296 0.000001807 -0.000000338 18 6 0.000001424 0.000000436 -0.000000982 19 6 0.000001218 0.000001337 0.000000440 20 6 0.000001196 0.000000803 0.000001381 21 6 -0.000000075 -0.000000661 0.000001019 22 6 -0.000000552 -0.000000070 0.000000759 23 6 0.000000090 0.000000328 -0.000000853 24 6 -0.000001287 0.000000926 -0.000000692 25 6 -0.000000959 0.000000149 -0.000000313 26 6 -0.000000695 0.000000417 -0.000000389 27 6 -0.000000955 0.000000615 -0.000000871 28 6 -0.000000475 -0.000000076 0.000000049 29 6 -0.000000389 -0.000001479 0.000000201 30 6 -0.000000591 -0.000000763 -0.000000176 31 6 -0.000003145 0.000001559 0.000006123 32 1 0.000000366 0.000000679 -0.000000117 33 1 0.000001060 -0.000000419 0.000000300 34 1 -0.000000101 0.000000885 -0.000000481 35 1 0.000001574 0.000001760 0.000000548 36 1 0.000000375 -0.000000396 0.000000367 37 1 -0.000001661 0.000000025 -0.000000793 38 1 -0.000001626 -0.000000210 -0.000000856 39 1 -0.000001704 -0.000000034 -0.000000523 40 1 0.000000226 -0.000000672 0.000000521 41 1 0.000000384 -0.000000575 0.000000101 42 1 0.000000525 -0.000000393 0.000000530 43 1 0.000000380 -0.000001289 0.000000392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006196 RMS 0.000001276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006880 RMS 0.000000669 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 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 DE= 6.48D-10 DEPred=-7.72D-11 R=-8.39D+00 Trust test=-8.39D+00 RLast= 1.22D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00052 0.00124 0.00245 0.00333 0.00726 Eigenvalues --- 0.01000 0.01245 0.01520 0.01662 0.01836 Eigenvalues --- 0.01872 0.01956 0.02007 0.02016 0.02109 Eigenvalues --- 0.02119 0.02150 0.02170 0.02188 0.02211 Eigenvalues --- 0.02232 0.02238 0.02281 0.02344 0.02382 Eigenvalues --- 0.02480 0.02535 0.02575 0.02683 0.02769 Eigenvalues --- 0.03419 0.03681 0.03986 0.05178 0.05308 Eigenvalues --- 0.05554 0.05895 0.06142 0.06809 0.07108 Eigenvalues --- 0.07460 0.08157 0.09156 0.09754 0.11965 Eigenvalues --- 0.12998 0.13895 0.15524 0.15828 0.15935 Eigenvalues --- 0.15949 0.16001 0.16001 0.16016 0.16089 Eigenvalues --- 0.16457 0.17610 0.19148 0.20506 0.21455 Eigenvalues --- 0.21942 0.22329 0.22700 0.22821 0.23696 Eigenvalues --- 0.23997 0.24235 0.24249 0.24478 0.24979 Eigenvalues --- 0.25068 0.25715 0.25895 0.26484 0.28300 Eigenvalues --- 0.28793 0.29442 0.30318 0.31724 0.32116 Eigenvalues --- 0.32867 0.34261 0.34525 0.34950 0.35026 Eigenvalues --- 0.35159 0.35360 0.35383 0.35411 0.35475 Eigenvalues --- 0.35514 0.35573 0.35649 0.35863 0.35887 Eigenvalues --- 0.36020 0.36196 0.36634 0.40457 0.41990 Eigenvalues --- 0.42674 0.42758 0.43470 0.46075 0.46371 Eigenvalues --- 0.46597 0.47320 0.47935 0.48636 0.49396 Eigenvalues --- 0.50363 0.51273 0.51516 0.53090 0.53608 Eigenvalues --- 0.54032 0.55744 0.57255 0.59134 0.61009 Eigenvalues --- 0.64777 0.67902 1.29480 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-2.24734533D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.11146 0.89611 -0.00757 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00032376 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.24083 0.00000 0.00000 0.00000 0.00000 3.24083 R3 2.54102 -0.00000 -0.00000 0.00000 -0.00000 2.54102 R4 2.55794 -0.00000 -0.00000 0.00000 -0.00000 2.55794 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60610 0.00000 0.00000 0.00000 0.00000 2.60610 R7 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R8 2.49690 -0.00000 -0.00000 0.00000 -0.00000 2.49689 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53144 0.00000 0.00000 0.00000 0.00000 2.53144 R12 2.74701 -0.00000 0.00000 -0.00000 0.00000 2.74701 R13 2.45495 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0.00000 2.51985 R32 2.79168 -0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 0.00000 -0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 -0.00000 0.00000 2.04002 R36 2.78656 0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 -0.00000 -0.00000 2.64455 R38 2.64303 -0.00000 -0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R41 2.64280 -0.00000 -0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 -0.00000 -0.00000 -0.00000 -0.00000 2.64082 R44 2.70927 0.00000 -0.00000 0.00000 -0.00000 2.70927 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 0.00000 0.00000 -0.00000 0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55365 -0.00000 -0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 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0.00000 2.12019 A59 2.08866 -0.00000 -0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 -0.00000 -0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 0.00000 -0.00000 0.00000 -0.00000 2.10874 A62 2.10157 -0.00000 -0.00000 -0.00000 -0.00000 2.10157 A63 2.07288 -0.00000 0.00000 -0.00000 0.00000 2.07288 A64 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A65 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A66 2.09412 -0.00000 -0.00000 -0.00000 -0.00000 2.09412 A67 2.09399 -0.00000 -0.00000 -0.00000 -0.00000 2.09399 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A70 2.09018 0.00000 0.00000 0.00000 0.00000 2.09018 A71 2.09369 -0.00000 -0.00000 -0.00000 -0.00000 2.09369 A72 2.09932 -0.00000 0.00000 -0.00000 0.00000 2.09932 A73 2.10883 -0.00000 -0.00000 0.00000 -0.00000 2.10883 A74 2.07645 -0.00000 -0.00000 -0.00000 -0.00000 2.07645 A75 2.09790 0.00000 0.00000 -0.00000 0.00000 2.09791 A76 3.14155 0.00000 0.00001 0.00000 0.00001 3.14156 A77 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-0.00000 -0.00006 0.00000 -0.00006 0.00027 D91 0.00013 0.00000 -0.00002 0.00000 -0.00002 0.00011 D92 -3.14125 -0.00000 -0.00006 0.00000 -0.00006 -3.14131 D93 -3.14147 0.00000 0.00003 0.00000 0.00003 -3.14145 D94 0.00007 -0.00000 0.00002 -0.00000 0.00002 0.00009 D95 0.00011 0.00000 0.00002 -0.00000 0.00002 0.00014 D96 -3.14153 -0.00000 0.00002 -0.00000 0.00002 -3.14152 D97 -0.00024 -0.00000 0.00001 -0.00000 0.00001 -0.00023 D98 3.14150 -0.00000 -0.00001 -0.00000 -0.00001 3.14149 D99 3.14115 -0.00000 0.00004 -0.00000 0.00004 3.14119 D100 -0.00030 0.00000 0.00003 -0.00000 0.00003 -0.00027 D101 0.00010 0.00000 0.00001 0.00000 0.00001 0.00011 D102 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14155 0.00000 0.00002 -0.00000 0.00002 3.14157 D104 0.00017 0.00000 0.00002 -0.00000 0.00002 0.00019 D105 0.00014 0.00000 -0.00001 0.00000 -0.00001 0.00013 D106 3.14158 0.00000 -0.00001 0.00000 -0.00000 3.14158 D107 3.14152 0.00000 -0.00000 0.00000 -0.00000 3.14152 D108 -0.00022 0.00000 0.00000 -0.00000 0.00000 -0.00022 D109 -0.00025 -0.00000 -0.00001 -0.00000 -0.00001 -0.00025 D110 3.14140 0.00000 0.00000 -0.00000 0.00000 3.14140 D111 3.14150 -0.00000 -0.00001 -0.00000 -0.00001 3.14148 D112 -0.00004 0.00000 -0.00000 0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.001827 0.000006 NO RMS Displacement 0.000324 0.000004 NO Predicted change in Energy=-6.266717D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732971 5.276212 7.319058 2 9 0 -1.124198 7.878512 3.771815 3 9 0 3.834205 9.718459 3.960942 4 8 0 3.139108 5.677420 4.877594 5 1 0 3.376284 5.429705 3.957923 6 7 0 5.318604 7.406507 0.969542 7 7 0 4.495060 6.001959 2.519026 8 7 0 4.997049 7.113069 3.110124 9 7 0 2.016973 7.547529 8.471807 10 7 0 -0.448176 9.374188 15.437700 11 6 0 4.708224 6.228158 1.237124 12 6 0 5.478266 7.936396 2.169358 13 6 0 4.934063 7.260047 4.554957 14 6 0 3.530426 6.987288 5.059256 15 6 0 2.380831 8.044527 4.920505 16 6 0 1.044599 7.520313 4.566459 17 6 0 0.090886 8.347898 4.105468 18 6 0 0.283522 9.778424 4.193823 19 6 0 1.559000 10.217567 4.182612 20 6 0 2.589646 9.395885 4.384328 21 6 0 3.039599 7.615136 6.291360 22 6 0 2.290485 6.927900 7.363240 23 6 0 1.089988 5.482131 8.895540 24 6 0 1.333197 6.743661 9.357341 25 6 0 0.942602 7.293532 10.668628 26 6 0 0.246793 6.522369 11.606487 27 6 0 -0.113034 7.052060 12.832655 28 6 0 0.221081 8.374175 13.142832 29 6 0 0.915914 9.154823 12.215096 30 6 0 1.270613 8.614374 10.991034 31 6 0 -0.149311 8.927530 14.412499 32 1 0 4.413354 5.519020 0.476961 33 1 0 5.925116 8.892275 2.399096 34 1 0 0.837669 6.466733 4.694718 35 1 0 -0.579262 10.398670 4.430617 36 1 0 3.646670 8.420283 6.691234 37 1 0 0.580381 4.667294 9.387205 38 1 0 -0.019965 5.496071 11.383205 39 1 0 -0.651853 6.446563 13.552021 40 1 0 1.174696 10.179439 12.455774 41 1 0 1.808770 9.212693 10.266986 42 1 0 5.278758 8.256653 4.810842 43 1 0 5.595394 6.522548 5.016207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245790 0.000000 3 F 5.951948 5.292158 0.000000 4 O 2.845862 4.923752 4.201596 0.000000 5 H 3.744498 5.126951 4.313133 0.981535 0.000000 6 N 7.596793 7.041677 4.061655 4.797168 4.075632 7 N 5.585350 6.055327 4.040819 2.739849 1.910381 8 N 5.634126 6.204305 2.977274 2.938875 2.485831 9 N 2.562884 5.662723 5.325709 4.204148 5.167984 10 N 9.352174 11.780786 12.254521 11.749490 12.726772 11 C 6.837269 6.570044 4.512793 4.002308 3.132785 12 C 6.900957 6.794391 3.014707 4.231923 3.728376 13 C 4.671493 6.139897 2.757958 2.414678 2.476546 14 C 3.356386 4.910938 2.959371 1.379088 1.913834 15 C 3.719724 3.692191 2.415597 2.485964 2.958848 16 C 3.617547 2.337401 3.602832 2.807139 3.190253 17 C 4.739078 1.344647 3.988956 4.125444 4.396755 18 C 5.669031 2.401964 3.558818 5.043823 5.341553 19 C 5.855301 3.583223 2.339830 4.857229 5.126073 20 C 5.130131 4.058353 1.353602 3.791069 4.065859 21 C 2.869496 4.873878 3.238243 2.400704 3.214716 22 C 1.743802 5.045995 4.663253 2.909003 3.875530 23 C 1.714972 6.074358 7.058858 4.514523 5.441504 24 C 2.543192 6.206833 6.650233 4.946344 5.920676 25 C 3.989221 7.223565 7.696407 6.400978 7.377684 26 C 4.705708 8.068508 9.029888 7.372749 8.335956 27 C 6.079567 9.154469 10.069642 8.703394 9.673069 28 C 6.767535 9.480054 9.958357 9.170688 10.148289 29 C 6.299397 8.779523 8.772979 8.418661 9.386737 30 C 4.984026 7.641580 7.563941 7.034993 8.002539 31 C 8.197074 10.736619 11.212895 10.596759 11.574228 32 H 7.352393 6.862051 5.487151 4.584143 3.633261 33 H 7.406484 7.252923 2.737490 4.923422 4.573388 34 H 3.017626 2.587236 4.482341 2.439893 2.839517 35 H 6.318948 2.661236 4.490209 6.026298 6.368705 36 H 3.733844 5.619405 3.029014 3.327192 4.060500 37 H 2.444684 6.689553 8.096047 5.282426 6.154303 38 H 4.431526 8.051622 9.368734 7.234335 8.165398 39 H 6.775466 9.895758 11.082366 9.497823 10.454980 40 H 7.123143 9.273097 8.913343 9.030831 9.981004 41 H 4.918528 7.250489 6.642619 6.581299 7.521461 42 H 5.267521 6.497724 2.223947 3.351865 3.512622 43 H 4.666346 6.967070 3.798581 2.601307 2.690488 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197844 6.630633 6.149574 0.000000 10 N 15.698889 14.237262 13.665002 7.611656 0.000000 11 C 1.353761 1.319045 2.091558 7.830978 15.431861 12 C 1.321300 2.197955 1.339581 7.200877 14.602700 13 C 3.608950 2.433212 1.453655 4.892216 12.323644 14 C 4.483201 2.890356 2.442524 3.774906 11.368318 15 C 4.964644 3.795938 3.315071 3.604324 10.971904 16 C 5.587297 4.289879 4.231858 4.024673 11.128751 17 C 6.168411 5.236122 5.156157 4.838938 11.391371 18 C 6.432265 5.899465 5.522307 5.126685 11.274908 19 C 5.688629 5.399936 4.754821 5.073070 11.463727 20 C 4.802666 4.316096 3.553933 4.522373 11.463240 21 C 5.793025 4.353298 3.768813 2.409291 9.945570 22 C 7.090695 5.402215 5.044678 1.299104 8.870258 23 C 9.187267 7.247390 7.169110 2.303199 7.766203 24 C 9.310103 7.570340 7.251759 1.377652 6.860300 25 C 10.641166 8.983547 8.579166 2.458619 5.385856 26 C 11.817342 10.044926 9.752028 3.743088 4.826391 27 C 13.052271 11.344963 10.983820 4.878465 3.505832 28 C 13.232918 11.694423 11.182821 5.072183 2.591206 29 C 12.202572 10.805767 10.184544 4.219945 3.506286 30 C 10.875453 9.433805 8.845846 2.835792 4.827462 31 C 14.591939 13.099001 12.550736 6.472171 1.157524 32 H 2.150516 2.099985 3.132928 8.589240 16.196311 33 H 2.149183 3.226975 2.128954 7.345729 14.520891 34 H 5.902448 4.280905 4.497681 4.101863 11.203497 35 H 7.464376 6.980973 6.605614 5.585756 11.055434 36 H 6.046558 4.896465 4.044340 2.566720 9.704554 37 H 10.040473 8.017351 8.055465 3.346268 7.734421 38 H 11.857254 9.960674 9.809638 4.102906 5.626907 39 H 13.960180 12.182584 11.890650 5.843230 3.488303 40 H 12.521768 11.278968 10.552450 4.848543 3.489129 41 H 10.100679 8.806580 8.111364 2.457394 5.644126 42 H 3.934454 3.309116 2.068717 4.954267 12.123397 43 H 4.151325 2.778068 2.083239 5.079060 12.379988 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070895 3.611980 1.516217 0.000000 15 C 4.720514 4.144225 2.695928 1.567984 0.000000 16 C 5.116277 5.057333 3.898180 2.589653 1.478399 17 C 5.834425 5.739488 4.984158 3.819870 2.449524 18 C 6.397222 5.871703 5.300960 4.368273 2.816589 19 C 5.874427 4.961610 4.502956 3.884550 2.437621 20 C 4.942445 3.921776 3.176037 2.672440 1.468761 21 C 5.500302 4.800126 2.594259 1.467373 1.580379 22 C 6.623021 6.177008 3.871083 2.617121 2.687373 23 C 8.502913 8.397733 6.064534 4.789396 4.902352 24 C 8.808773 8.382799 6.024599 4.833291 4.740813 25 C 10.211180 9.655211 7.301360 6.185116 5.972722 26 C 11.292238 10.882425 8.499339 7.339252 7.181465 27 C 12.584900 12.072721 9.697255 8.585146 8.355027 28 C 12.902935 12.175663 9.859264 8.844174 8.507635 29 C 11.977598 11.100291 8.855136 7.920853 7.522619 30 C 10.613669 9.797243 7.528490 6.552874 6.197470 31 C 14.299397 13.510975 11.215718 10.236608 9.863025 32 H 1.080589 3.137188 4.464567 4.892116 5.500401 33 H 3.150956 1.079889 2.879946 4.054623 4.431493 34 H 5.195486 5.483839 4.174844 2.766732 2.218504 35 H 7.453126 6.918796 6.345327 5.377942 3.813677 36 H 5.973243 4.902678 2.750856 2.174934 2.208852 37 H 9.268183 9.315236 7.001967 5.728549 5.882069 38 H 11.217606 11.003668 8.618526 7.404143 7.350166 39 H 13.432603 13.013953 10.621271 9.482136 9.287289 40 H 12.407924 11.373756 9.223807 8.393317 7.924197 41 H 9.942470 8.981409 6.797615 5.919204 5.502430 42 H 4.148707 2.668297 1.085134 2.174779 2.907749 43 H 3.892969 3.180760 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446140 0.000000 19 C 2.772566 2.378439 1.349006 0.000000 20 C 2.436824 2.723939 2.345387 1.333447 0.000000 21 C 2.638996 3.742990 4.083558 3.662190 2.647697 22 C 3.118521 4.179439 4.711539 4.633938 3.879996 23 C 4.785101 5.670592 6.419866 6.697464 6.157718 24 C 4.861998 5.630194 6.080586 6.236732 5.774411 25 C 6.107233 6.701654 6.966504 7.141311 6.828255 26 C 7.155025 7.721538 8.096347 8.395850 8.118229 27 C 8.359987 8.825224 9.067511 9.361591 9.174543 28 C 8.658027 9.038339 9.058729 9.245197 9.130464 29 C 7.822392 8.191328 8.070292 8.127963 8.011268 30 C 6.520983 6.990979 6.966451 7.000572 6.782269 31 C 10.017493 10.326110 10.263172 10.451464 10.406030 32 H 5.663716 6.312871 7.000936 6.629896 5.798578 33 H 5.513546 6.102974 5.986141 4.899009 3.914093 34 H 1.081342 2.108004 3.394889 3.853742 3.427200 35 H 3.307615 2.181854 1.088657 2.160202 3.324109 36 H 3.477843 4.397161 4.403678 3.725826 2.718624 37 H 5.620926 6.456252 7.292668 7.671442 7.171158 38 H 7.190193 7.817330 8.373641 8.754096 8.426322 39 H 9.207129 9.664579 9.977580 10.338964 10.161320 40 H 8.326414 8.617238 8.319546 8.282171 8.231907 41 H 5.995341 6.454712 6.287269 6.171853 5.937087 42 H 4.304651 5.236401 5.258221 4.251641 2.951455 43 H 4.680550 5.870346 6.284348 5.535388 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975519 4.405998 3.776838 2.419854 28 C 7.447338 6.306966 5.211373 4.269112 2.794650 29 C 6.478527 5.512634 4.953627 3.762258 2.420058 30 C 5.120032 4.128586 3.772887 2.484439 1.398628 31 C 8.822948 7.722899 6.621440 5.702782 4.228332 32 H 6.331520 7.342503 9.050889 9.478832 10.911694 33 H 5.010690 6.458486 8.786998 8.609265 9.786040 34 H 2.952388 3.073168 4.322038 4.697052 6.031767 35 H 4.930171 5.374196 6.847941 6.425668 7.132372 36 H 1.084756 2.125568 4.475302 3.907857 4.939758 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307000 4.852672 2.724090 2.737089 2.160561 39 H 8.228583 6.869501 5.064282 4.650165 3.402000 40 H 6.932064 6.144216 5.894671 4.629252 3.402384 41 H 4.457884 3.726133 4.039134 2.673900 2.143534 42 H 2.759948 4.148505 6.475224 6.207032 7.351428 43 H 3.058080 4.073733 6.035758 6.087747 7.361572 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433682 2.452539 3.717616 32 H 11.926160 13.247701 13.643729 12.776343 11.401919 33 H 11.074108 12.194458 12.175069 11.023379 9.775634 34 H 6.937203 8.214163 8.682692 7.986741 6.666589 35 H 8.197633 9.056016 8.980079 8.023766 7.045909 36 H 6.270643 7.329698 7.304786 6.205612 4.916462 37 H 2.911666 4.247242 5.289121 5.314835 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867357 3.403055 2.154160 1.083851 2.145714 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631871 9.740223 9.747613 8.640838 7.374819 43 H 8.487598 9.693472 9.917348 8.980557 7.666683 31 32 33 34 35 31 C 0.000000 32 H 15.054403 0.000000 33 H 13.461862 4.166399 0.000000 34 H 10.072979 5.610094 6.085659 0.000000 35 H 10.098865 8.023005 6.978771 4.187789 0.000000 36 H 8.618857 6.900893 4.882268 3.961429 5.184874 37 H 6.628396 9.737020 9.759627 5.032258 7.665587 38 H 4.579111 11.772892 11.295681 6.812752 8.525654 39 H 2.673606 14.052539 13.176713 8.981699 9.941048 40 H 2.673769 13.255202 11.196431 8.609981 8.217517 41 H 4.593547 10.782934 8.885419 6.287568 6.416576 42 H 11.050150 5.198662 2.576493 4.789631 6.248937 43 H 11.272793 4.796774 3.545926 4.768901 7.313934 36 37 38 39 40 36 H 0.000000 37 H 5.545748 0.000000 38 H 6.633990 2.243057 0.000000 39 H 8.333263 4.693601 2.450812 0.000000 40 H 6.514232 6.336645 4.950914 4.297953 0.000000 41 H 4.097779 4.789949 4.289929 4.949505 2.475367 42 H 2.495267 7.476720 8.882186 10.717126 8.887374 43 H 3.194470 6.906370 8.551291 10.577996 9.394817 41 42 43 41 H 0.000000 42 H 6.536385 0.000000 43 H 7.010426 1.774698 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): 0.3202122 0.0637649 0.0616382 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 2859.4100900081 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000365 -0.000290 0.000193 Rot= 1.000000 0.000006 -0.000003 -0.000016 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3199. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 1031 316. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3199. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2849 1854. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 A.U. after 5 cycles NFock= 5 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 -0.000000970 0.000000108 -0.000000525 2 9 0.000000689 0.000001932 -0.000000443 3 9 0.000001620 -0.000000011 0.000000567 4 8 -0.000000425 -0.000000001 -0.000000157 5 1 -0.000000387 0.000000070 -0.000000262 6 7 0.000000846 -0.000000112 0.000000593 7 7 0.000000025 -0.000000212 0.000000036 8 7 0.000000414 -0.000000442 0.000000285 9 7 -0.000000223 -0.000000266 -0.000000088 10 7 -0.000000603 -0.000000633 -0.000000214 11 6 0.000000412 0.000000120 0.000000229 12 6 0.000000960 -0.000000383 0.000000442 13 6 0.000000256 -0.000000701 0.000000395 14 6 -0.000000028 -0.000000185 0.000000126 15 6 0.000000550 0.000000082 0.000000278 16 6 0.000000273 0.000000915 -0.000000258 17 6 0.000000776 0.000001432 -0.000000224 18 6 0.000001318 0.000001303 0.000000082 19 6 0.000001263 0.000000726 0.000000431 20 6 0.000000916 0.000000314 0.000000519 21 6 0.000000091 -0.000000199 0.000000101 22 6 -0.000000366 -0.000000107 -0.000000098 23 6 -0.000001150 -0.000000033 -0.000000617 24 6 -0.000000739 -0.000000022 -0.000000285 25 6 -0.000000721 -0.000000241 -0.000000263 26 6 -0.000001230 -0.000000099 -0.000000424 27 6 -0.000001135 -0.000000099 -0.000000455 28 6 -0.000000694 -0.000000414 -0.000000120 29 6 -0.000000280 -0.000000589 0.000000178 30 6 -0.000000215 -0.000000365 0.000000044 31 6 -0.000000690 -0.000000495 -0.000000085 32 1 0.000000193 0.000000310 -0.000000031 33 1 0.000001240 -0.000000655 0.000000849 34 1 -0.000000087 0.000000967 -0.000000429 35 1 0.000001597 0.000001526 0.000000099 36 1 0.000000377 -0.000000571 0.000000403 37 1 -0.000001590 0.000000132 -0.000000776 38 1 -0.000001551 -0.000000002 -0.000000756 39 1 -0.000001500 -0.000000126 -0.000000682 40 1 0.000000146 -0.000000638 0.000000323 41 1 0.000000117 -0.000000492 0.000000227 42 1 0.000000619 -0.000000815 0.000000634 43 1 -0.000000114 -0.000001032 0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001932 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000326 RMS 0.000000043 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 25 26 28 39 106 109 111 112 DE= -6.04D-10 DEPred=-6.27D-10 R= 9.64D-01 Trust test= 9.64D-01 RLast= 1.09D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00068 0.00193 0.00245 0.00279 0.00800 Eigenvalues --- 0.01069 0.01292 0.01520 0.01664 0.01828 Eigenvalues --- 0.01863 0.01916 0.01994 0.02012 0.02093 Eigenvalues --- 0.02116 0.02134 0.02170 0.02187 0.02209 Eigenvalues --- 0.02232 0.02238 0.02276 0.02347 0.02375 Eigenvalues --- 0.02487 0.02498 0.02585 0.02685 0.02708 Eigenvalues --- 0.03263 0.03520 0.03898 0.05128 0.05269 Eigenvalues --- 0.05643 0.05865 0.06162 0.06691 0.07082 Eigenvalues --- 0.07506 0.08197 0.09130 0.09819 0.12078 Eigenvalues --- 0.12935 0.13748 0.15364 0.15778 0.15905 Eigenvalues --- 0.15954 0.15998 0.16003 0.16013 0.16080 Eigenvalues --- 0.16448 0.17556 0.19087 0.20506 0.21311 Eigenvalues --- 0.21890 0.22271 0.22605 0.22850 0.23657 Eigenvalues --- 0.23969 0.24105 0.24265 0.24484 0.24959 Eigenvalues --- 0.25064 0.25724 0.26033 0.26324 0.28292 Eigenvalues --- 0.28696 0.29170 0.30162 0.31424 0.31765 Eigenvalues --- 0.32809 0.33926 0.34348 0.34948 0.34992 Eigenvalues --- 0.35161 0.35319 0.35374 0.35438 0.35481 Eigenvalues --- 0.35510 0.35555 0.35656 0.35866 0.35897 Eigenvalues --- 0.36014 0.36147 0.36429 0.40544 0.41669 Eigenvalues --- 0.42624 0.42761 0.43250 0.46072 0.46204 Eigenvalues --- 0.46683 0.47367 0.47806 0.48541 0.49397 Eigenvalues --- 0.50481 0.50971 0.51517 0.52780 0.53388 Eigenvalues --- 0.54003 0.56019 0.57075 0.59397 0.60902 Eigenvalues --- 0.64795 0.66854 1.21210 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-1.45017479D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.94581 0.05419 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001885 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 -0.00000 0.00000 0.00000 3.29531 R2 3.24083 0.00000 -0.00000 0.00000 0.00000 3.24083 R3 2.54102 -0.00000 0.00000 -0.00000 -0.00000 2.54101 R4 2.55794 0.00000 0.00000 0.00000 0.00000 2.55794 R5 1.85483 0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60610 -0.00000 -0.00000 0.00000 0.00000 2.60610 R7 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49689 -0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 -0.00000 -0.00000 2.49263 R11 2.53144 0.00000 -0.00000 0.00000 0.00000 2.53144 R12 2.74701 0.00000 -0.00000 0.00000 0.00000 2.74701 R13 2.45495 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0.00000 0.00000 -0.00000 0.00000 -0.00025 D110 3.14140 0.00000 -0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14149 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 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 0.000019 0.000004 NO Predicted change in Energy=-2.633240D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732971 5.276207 7.319057 2 9 0 -1.124194 7.878532 3.771819 3 9 0 3.834217 9.718458 3.960949 4 8 0 3.139102 5.677417 4.877590 5 1 0 3.376277 5.429703 3.957918 6 7 0 5.318598 7.406507 0.969540 7 7 0 4.495055 6.001956 2.519022 8 7 0 4.997048 7.113063 3.110121 9 7 0 2.016975 7.547525 8.471807 10 7 0 -0.448187 9.374195 15.437691 11 6 0 4.708217 6.228159 1.237120 12 6 0 5.478264 7.936392 2.169357 13 6 0 4.934065 7.260037 4.554955 14 6 0 3.530426 6.987283 5.059255 15 6 0 2.380836 8.044527 4.920508 16 6 0 1.044602 7.520321 4.566461 17 6 0 0.090892 8.347912 4.105474 18 6 0 0.283533 9.778437 4.193835 19 6 0 1.559014 10.217574 4.182625 20 6 0 2.589657 9.395888 4.384336 21 6 0 3.039603 7.615130 6.291362 22 6 0 2.290487 6.927895 7.363241 23 6 0 1.089987 5.482127 8.895540 24 6 0 1.333197 6.743658 9.357341 25 6 0 0.942602 7.293530 10.668627 26 6 0 0.246819 6.522358 11.606499 27 6 0 -0.113010 7.052051 12.832666 28 6 0 0.221075 8.374177 13.142827 29 6 0 0.915881 9.154834 12.215078 30 6 0 1.270583 8.614383 10.991019 31 6 0 -0.149320 8.927534 14.412492 32 1 0 4.413344 5.519023 0.476956 33 1 0 5.925115 8.892271 2.399097 34 1 0 0.837668 6.466741 4.694714 35 1 0 -0.579248 10.398685 4.430634 36 1 0 3.646678 8.420274 6.691237 37 1 0 0.580377 4.667292 9.387204 38 1 0 -0.019913 5.496051 11.383230 39 1 0 -0.651808 6.446547 13.552042 40 1 0 1.174640 10.179458 12.455746 41 1 0 1.808720 9.212708 10.266961 42 1 0 5.278764 8.256641 4.810843 43 1 0 5.595393 6.522534 5.016203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245797 0.000000 3 F 5.951951 5.292158 0.000000 4 O 2.845863 4.923752 4.201598 0.000000 5 H 3.744499 5.126952 4.313136 0.981535 0.000000 6 N 7.596793 7.041672 4.061654 4.797167 4.075631 7 N 5.585352 6.055328 4.040823 2.739850 1.910382 8 N 5.634126 6.204304 2.977276 2.938875 2.485831 9 N 2.562884 5.662720 5.325708 4.204149 5.167985 10 N 9.352175 11.780771 12.254514 11.749491 12.726773 11 C 6.837271 6.570042 4.512795 4.002307 3.132785 12 C 6.900957 6.794386 3.014706 4.231922 3.728376 13 C 4.671493 6.139897 2.757960 2.414678 2.476545 14 C 3.356387 4.910937 2.959372 1.379088 1.913834 15 C 3.719726 3.692191 2.415598 2.485964 2.958849 16 C 3.617553 2.337401 3.602833 2.807139 3.190254 17 C 4.739083 1.344647 3.988956 4.125444 4.396757 18 C 5.669035 2.401964 3.558818 5.043824 5.341555 19 C 5.855303 3.583222 2.339830 4.857229 5.126075 20 C 5.130133 4.058353 1.353602 3.791070 4.065861 21 C 2.869496 4.873878 3.238244 2.400704 3.214716 22 C 1.743802 5.045995 4.663254 2.909003 3.875531 23 C 1.714972 6.074362 7.058859 4.514525 5.441506 24 C 2.543193 6.206833 6.650232 4.946345 5.920677 25 C 3.989221 7.223561 7.696405 6.400979 7.377685 26 C 4.705709 8.068525 9.029890 7.372750 8.335958 27 C 6.079568 9.154480 10.069642 8.703395 9.673070 28 C 6.767536 9.480043 9.958352 9.170689 10.148290 29 C 6.299397 8.779492 8.772970 8.418662 9.386738 30 C 4.984027 7.641550 7.563933 7.034994 8.002540 31 C 8.197074 10.736606 11.212889 10.596761 11.574229 32 H 7.352395 6.862050 5.487153 4.584143 3.633261 33 H 7.406484 7.252916 2.737485 4.923421 4.573387 34 H 3.017634 2.587236 4.482341 2.439893 2.839517 35 H 6.318950 2.661236 4.490210 6.026298 6.368706 36 H 3.733843 5.619405 3.029015 3.327192 4.060500 37 H 2.444684 6.689557 8.096049 5.282428 6.154305 38 H 4.431527 8.051660 9.368740 7.234336 8.165400 39 H 6.775467 9.895782 11.082368 9.497824 10.454982 40 H 7.123143 9.273051 8.913329 9.030832 9.981005 41 H 4.918527 7.250440 6.642606 6.581300 7.521462 42 H 5.267521 6.497723 2.223948 3.351865 3.512622 43 H 4.666345 6.967070 3.798583 2.601307 2.690487 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184397 1.354974 0.000000 9 N 8.197842 6.630634 6.149574 0.000000 10 N 15.698886 14.237263 13.665002 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830978 15.431860 12 C 1.321300 2.197955 1.339581 7.200876 14.602698 13 C 3.608950 2.433212 1.453655 4.892217 12.323646 14 C 4.483200 2.890357 2.442524 3.774906 11.368318 15 C 4.964641 3.795939 3.315070 3.604321 10.971897 16 C 5.587293 4.289879 4.231857 4.024672 11.128743 17 C 6.168407 5.236124 5.156156 4.838934 11.391357 18 C 6.432263 5.899468 5.522307 5.126679 11.274889 19 C 5.688628 5.399939 4.754822 5.073063 11.463710 20 C 4.802665 4.316099 3.553934 4.522370 11.463229 21 C 5.793024 4.353300 3.768813 2.409291 9.945569 22 C 7.090694 5.402216 5.044679 1.299103 8.870258 23 C 9.187266 7.247392 7.169110 2.303199 7.766204 24 C 9.310102 7.570342 7.251759 1.377652 6.860300 25 C 10.641165 8.983548 8.579167 2.458619 5.385856 26 C 11.817341 10.044927 9.752027 3.743089 4.826390 27 C 13.052270 11.344964 10.983819 4.878465 3.505831 28 C 13.232915 11.694425 11.182822 5.072183 2.591206 29 C 12.202569 10.805768 10.184547 4.219944 3.506285 30 C 10.875450 9.433807 8.845849 2.835792 4.827461 31 C 14.591936 13.099002 12.550737 6.472171 1.157524 32 H 2.150516 2.099985 3.132928 8.589240 16.196310 33 H 2.149183 3.226976 2.128954 7.345727 14.520888 34 H 5.902442 4.280905 4.497678 4.101864 11.203493 35 H 7.464375 6.980977 6.605615 5.585747 11.055409 36 H 6.046558 4.896466 4.044340 2.566720 9.704553 37 H 10.040473 8.017353 8.055467 3.346268 7.734422 38 H 11.857254 9.960675 9.809635 4.102906 5.626907 39 H 13.960180 12.182585 11.890648 5.843230 3.488303 40 H 12.521764 11.278970 10.552454 4.848543 3.489128 41 H 10.100675 8.806582 8.111369 2.457394 5.644126 42 H 3.934453 3.309116 2.068717 4.954268 12.123399 43 H 4.151325 2.778067 2.083239 5.079063 12.379994 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481926 2.538638 0.000000 14 C 4.070895 3.611979 1.516217 0.000000 15 C 4.720514 4.144223 2.695928 1.567984 0.000000 16 C 5.116276 5.057329 3.898179 2.589653 1.478399 17 C 5.834424 5.739484 4.984158 3.819870 2.449524 18 C 6.397224 5.871701 5.300961 4.368273 2.816589 19 C 5.874429 4.961609 4.502957 3.884550 2.437620 20 C 4.942447 3.921774 3.176038 2.672441 1.468761 21 C 5.500302 4.800124 2.594260 1.467374 1.580378 22 C 6.623021 6.177007 3.871084 2.617121 2.687373 23 C 8.502915 8.397733 6.064534 4.789396 4.902353 24 C 8.808774 8.382798 6.024600 4.833292 4.740812 25 C 10.211180 9.655210 7.301361 6.185117 5.972720 26 C 11.292239 10.882424 8.499336 7.339253 7.181470 27 C 12.584901 12.072719 9.697253 8.585146 8.355029 28 C 12.902934 12.175661 9.859266 8.844174 8.507630 29 C 11.977597 11.100290 8.855142 7.920854 7.522608 30 C 10.613668 9.797242 7.528497 6.552874 6.197459 31 C 14.299396 13.510974 11.215720 10.236608 9.863019 32 H 1.080589 3.137188 4.464567 4.892116 5.500401 33 H 3.150956 1.079889 2.879946 4.054622 4.431489 34 H 5.195482 5.483834 4.174844 2.766731 2.218504 35 H 7.453128 6.918794 6.345327 5.377941 3.813677 36 H 5.973243 4.902677 2.750857 2.174935 2.208851 37 H 9.268185 9.315236 7.001968 5.728550 5.882070 38 H 11.217609 11.003666 8.618520 7.404143 7.350177 39 H 13.432605 13.013951 10.621267 9.482136 9.287295 40 H 12.407921 11.373755 9.223817 8.393318 7.924181 41 H 9.942467 8.981410 6.797626 5.919205 5.502411 42 H 4.148706 2.668297 1.085134 2.174779 2.907749 43 H 3.892969 3.180761 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344238 0.000000 18 C 2.411879 1.446140 0.000000 19 C 2.772566 2.378439 1.349006 0.000000 20 C 2.436824 2.723939 2.345387 1.333447 0.000000 21 C 2.638997 3.742990 4.083557 3.662189 2.647696 22 C 3.118522 4.179439 4.711538 4.633935 3.879995 23 C 4.785105 5.670595 6.419866 6.697463 6.157718 24 C 4.861999 5.630192 6.080582 6.236727 5.774408 25 C 6.107231 6.701649 6.966495 7.141303 6.828250 26 C 7.155035 7.721550 8.096356 8.395855 8.118232 27 C 8.359993 8.825231 9.067514 9.361591 9.174543 28 C 8.658021 9.038329 9.058714 9.245183 9.130456 29 C 7.822375 8.191301 8.070259 8.127936 8.011252 30 C 6.520965 6.990952 6.966419 7.000545 6.782253 31 C 10.017486 10.326097 10.263155 10.451449 10.406020 32 H 5.663715 6.312872 7.000938 6.629899 5.798581 33 H 5.513540 6.102968 5.986136 4.899004 3.914089 34 H 1.081342 2.108004 3.394889 3.853741 3.427200 35 H 3.307615 2.181854 1.088656 2.160202 3.324109 36 H 3.477843 4.397161 4.403677 3.725824 2.718623 37 H 5.620930 6.456255 7.292668 7.671440 7.171158 38 H 7.190216 7.817360 8.373667 8.754113 8.426333 39 H 9.207142 9.664597 9.977594 10.338972 10.161325 40 H 8.326388 8.617199 8.319498 8.282132 8.231883 41 H 5.995311 6.454667 6.287217 6.171811 5.937061 42 H 4.304651 5.236401 5.258221 4.251641 2.951455 43 H 4.680550 5.870346 6.284349 5.535388 4.205932 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365237 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102825 4.727185 3.023626 2.507569 1.399437 27 C 7.283178 5.975519 4.405999 3.776838 2.419854 28 C 7.447337 6.306966 5.211373 4.269112 2.794650 29 C 6.478526 5.512633 4.953627 3.762258 2.420058 30 C 5.120031 4.128586 3.772887 2.484439 1.398628 31 C 8.822947 7.722898 6.621440 5.702782 4.228332 32 H 6.331520 7.342504 9.050891 9.478833 10.911695 33 H 5.010688 6.458484 8.786997 8.609263 9.786038 34 H 2.952389 3.073171 4.322044 4.697054 6.031767 35 H 4.930169 5.374192 6.847939 6.425660 7.132360 36 H 1.084756 2.125568 4.475302 3.907857 4.939758 37 H 4.931712 3.482991 1.079534 2.208829 2.944551 38 H 6.307001 4.852673 2.724091 2.737089 2.160561 39 H 8.228583 6.869501 5.064283 4.650165 3.402000 40 H 6.932063 6.144216 5.894671 4.629252 3.402384 41 H 4.457883 3.726133 4.039134 2.673900 2.143534 42 H 2.759948 4.148506 6.475224 6.207033 7.351429 43 H 3.058081 4.073734 6.035759 6.087749 7.361575 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783512 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433682 2.452539 3.717616 32 H 11.926162 13.247703 13.643728 12.776341 11.401917 33 H 11.074104 12.194455 12.175066 11.023378 9.775633 34 H 6.937216 8.214172 8.682690 7.986728 6.666576 35 H 8.197642 9.056018 8.980059 8.023724 7.045868 36 H 6.270640 7.329695 7.304786 6.205614 4.916465 37 H 2.911667 4.247243 5.289122 5.314835 4.316033 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402930 3.867032 40 H 3.867357 3.403055 2.154160 1.083851 2.145714 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631868 9.740221 9.747615 8.640845 7.374826 43 H 8.487594 9.693469 9.917354 8.980570 7.666696 31 32 33 34 35 31 C 0.000000 32 H 15.054402 0.000000 33 H 13.461860 4.166399 0.000000 34 H 10.072976 5.610091 6.085653 0.000000 35 H 10.098842 8.023007 6.978765 4.187788 0.000000 36 H 8.618857 6.900893 4.882267 3.961431 5.184871 37 H 6.628397 9.737022 9.759627 5.032263 7.665584 38 H 4.579111 11.772897 11.295677 6.812776 8.525683 39 H 2.673605 14.052542 13.176709 8.981714 9.941063 40 H 2.673769 13.255198 11.196430 8.609961 8.217457 41 H 4.593547 10.782930 8.885419 6.287544 6.416513 42 H 11.050152 5.198662 2.576493 4.789631 6.248937 43 H 11.272799 4.796774 3.545929 4.768901 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.633985 2.243058 0.000000 39 H 8.333259 4.693602 2.450812 0.000000 40 H 6.514235 6.336646 4.950914 4.297953 0.000000 41 H 4.097785 4.789949 4.289929 4.949505 2.475367 42 H 2.495268 7.476720 8.882179 10.717120 8.887384 43 H 3.194471 6.906371 8.551278 10.577988 9.394836 41 42 43 41 H 0.000000 42 H 6.536397 0.000000 43 H 7.010449 1.774698 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): 0.3202123 0.0637649 0.0616382 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 2859.4101603008 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000018 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 214. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 3045 3002. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 240. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2465 2408. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000000985 0.000000111 -0.000000477 2 9 0.000000538 0.000001897 -0.000000510 3 9 0.000000862 -0.000000272 0.000000841 4 8 -0.000000474 -0.000000098 -0.000000311 5 1 -0.000000431 0.000000163 -0.000000075 6 7 0.000000961 -0.000000146 0.000000325 7 7 0.000000115 -0.000000046 0.000000091 8 7 0.000000424 -0.000000456 0.000000322 9 7 -0.000000319 -0.000000146 -0.000000021 10 7 -0.000000797 -0.000000391 0.000000364 11 6 0.000000277 0.000000019 0.000000168 12 6 0.000000821 -0.000000409 0.000000748 13 6 0.000000287 -0.000000581 0.000000366 14 6 0.000000161 -0.000000248 0.000000114 15 6 0.000000485 0.000000667 0.000000098 16 6 0.000000446 0.000000863 -0.000000144 17 6 0.000000598 0.000001149 -0.000000168 18 6 0.000001277 0.000001364 0.000000088 19 6 0.000002048 0.000000610 0.000000436 20 6 0.000001359 0.000000427 0.000000191 21 6 0.000000111 -0.000000247 0.000000180 22 6 -0.000000344 -0.000000166 -0.000000161 23 6 -0.000001192 0.000000052 -0.000000554 24 6 -0.000000717 -0.000000221 -0.000000292 25 6 -0.000000735 -0.000000206 -0.000000224 26 6 -0.000001162 -0.000000181 -0.000000513 27 6 -0.000001192 -0.000000299 -0.000000469 28 6 -0.000000680 -0.000000436 -0.000000236 29 6 -0.000000171 -0.000000420 0.000000049 30 6 -0.000000263 -0.000000400 0.000000048 31 6 -0.000000521 -0.000000632 -0.000000479 32 1 0.000000215 0.000000319 -0.000000033 33 1 0.000001256 -0.000000674 0.000000856 34 1 -0.000000104 0.000000900 -0.000000425 35 1 0.000001376 0.000001661 0.000000126 36 1 0.000000385 -0.000000591 0.000000362 37 1 -0.000001546 0.000000184 -0.000000828 38 1 -0.000001592 0.000000069 -0.000000757 39 1 -0.000001567 -0.000000127 -0.000000696 40 1 0.000000199 -0.000000679 0.000000343 41 1 0.000000144 -0.000000509 0.000000301 42 1 0.000000599 -0.000000879 0.000000633 43 1 -0.000000154 -0.000000994 0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002048 RMS 0.000000663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000522 RMS 0.000000076 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 25 26 28 39 106 109 111 113 DE= -3.59D-11 DEPred=-2.63D-12 R= 1.36D+01 Trust test= 1.36D+01 RLast= 6.01D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00049 0.00178 0.00206 0.00286 0.00803 Eigenvalues --- 0.01069 0.01253 0.01523 0.01658 0.01831 Eigenvalues --- 0.01870 0.01935 0.02011 0.02027 0.02115 Eigenvalues --- 0.02118 0.02141 0.02171 0.02189 0.02210 Eigenvalues --- 0.02232 0.02239 0.02273 0.02347 0.02383 Eigenvalues --- 0.02489 0.02494 0.02580 0.02687 0.02751 Eigenvalues --- 0.03320 0.03582 0.03937 0.05163 0.05293 Eigenvalues --- 0.05627 0.05874 0.06143 0.06696 0.07096 Eigenvalues --- 0.07449 0.08128 0.09112 0.09843 0.12075 Eigenvalues --- 0.12927 0.13584 0.15425 0.15829 0.15933 Eigenvalues --- 0.15953 0.16000 0.16004 0.16015 0.16098 Eigenvalues --- 0.16481 0.17594 0.19332 0.20482 0.21385 Eigenvalues --- 0.21902 0.22278 0.22620 0.22913 0.23649 Eigenvalues --- 0.24021 0.24242 0.24281 0.24495 0.24973 Eigenvalues --- 0.25082 0.25705 0.25998 0.26561 0.28361 Eigenvalues --- 0.28642 0.29525 0.30351 0.31503 0.31902 Eigenvalues --- 0.32768 0.33973 0.34410 0.34969 0.35008 Eigenvalues --- 0.35158 0.35318 0.35370 0.35407 0.35479 Eigenvalues --- 0.35513 0.35554 0.35664 0.35860 0.35896 Eigenvalues --- 0.36017 0.36149 0.36426 0.40411 0.41809 Eigenvalues --- 0.42711 0.42766 0.43487 0.46074 0.46432 Eigenvalues --- 0.46681 0.47409 0.48022 0.48659 0.49452 Eigenvalues --- 0.50748 0.51208 0.51412 0.53070 0.53571 Eigenvalues --- 0.54111 0.55999 0.57053 0.59273 0.60938 Eigenvalues --- 0.64782 0.67203 1.27786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-5.51622147D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.12426 0.87574 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001487 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 -0.00000 0.00000 0.00000 3.29531 R2 3.24083 -0.00000 -0.00000 0.00000 -0.00000 3.24083 R3 2.54101 0.00000 0.00000 -0.00000 0.00000 2.54101 R4 2.55794 -0.00000 -0.00000 0.00000 -0.00000 2.55794 R5 1.85483 -0.00000 -0.00000 0.00000 -0.00000 1.85483 R6 2.60610 0.00000 -0.00000 0.00000 0.00000 2.60610 R7 2.55824 0.00000 0.00000 -0.00000 0.00000 2.55824 R8 2.49689 0.00000 0.00000 -0.00000 0.00000 2.49689 R9 2.56053 -0.00000 -0.00000 0.00000 -0.00000 2.56053 R10 2.49263 0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53144 -0.00000 -0.00000 0.00000 -0.00000 2.53144 R12 2.74701 -0.00000 -0.00000 0.00000 0.00000 2.74701 R13 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0.00027 -0.00000 -0.00000 -0.00000 -0.00000 0.00027 D91 0.00011 0.00000 -0.00000 -0.00000 -0.00000 0.00011 D92 -3.14131 -0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D93 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D94 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D97 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D98 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D99 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D100 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14127 0.00000 0.00000 -0.00000 0.00000 -3.14127 D103 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D104 0.00019 0.00000 0.00000 -0.00000 0.00000 0.00019 D105 0.00013 0.00000 -0.00000 -0.00000 -0.00000 0.00013 D106 3.14158 0.00000 -0.00000 -0.00000 -0.00000 3.14158 D107 3.14152 0.00000 -0.00000 -0.00000 -0.00000 3.14152 D108 -0.00022 0.00000 0.00000 -0.00000 0.00000 -0.00022 D109 -0.00025 -0.00000 -0.00000 0.00000 -0.00000 -0.00025 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 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=-1.518764D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732976 5.276208 7.319060 2 9 0 -1.124196 7.878518 3.771816 3 9 0 3.834209 9.718460 3.960946 4 8 0 3.139107 5.677419 4.877592 5 1 0 3.376283 5.429704 3.957921 6 7 0 5.318598 7.406509 0.969540 7 7 0 4.495060 6.001957 2.519025 8 7 0 4.997049 7.113067 3.110122 9 7 0 2.016974 7.547527 8.471807 10 7 0 -0.448181 9.374193 15.437695 11 6 0 4.708222 6.228158 1.237122 12 6 0 5.478262 7.936396 2.169357 13 6 0 4.934064 7.260044 4.554955 14 6 0 3.530427 6.987286 5.059256 15 6 0 2.380833 8.044527 4.920507 16 6 0 1.044600 7.520316 4.566460 17 6 0 0.090888 8.347902 4.105471 18 6 0 0.283525 9.778428 4.193829 19 6 0 1.559004 10.217569 4.182619 20 6 0 2.589650 9.395886 4.384332 21 6 0 3.039601 7.615133 6.291361 22 6 0 2.290487 6.927897 7.363241 23 6 0 1.089992 5.482127 8.895542 24 6 0 1.333198 6.743659 9.357341 25 6 0 0.942602 7.293532 10.668627 26 6 0 0.246796 6.522367 11.606489 27 6 0 -0.113032 7.052060 12.832656 28 6 0 0.221078 8.374177 13.142829 29 6 0 0.915906 9.154826 12.215091 30 6 0 1.270607 8.614376 10.991030 31 6 0 -0.149315 8.927532 14.412495 32 1 0 4.413352 5.519020 0.476959 33 1 0 5.925109 8.892277 2.399094 34 1 0 0.837670 6.466735 4.694716 35 1 0 -0.579258 10.398674 4.430627 36 1 0 3.646674 8.420279 6.691236 37 1 0 0.580386 4.667290 9.387208 38 1 0 -0.019957 5.496068 11.383209 39 1 0 -0.651847 6.446562 13.552024 40 1 0 1.174683 10.179443 12.455767 41 1 0 1.808761 9.212695 10.266980 42 1 0 5.278760 8.256649 4.810842 43 1 0 5.595394 6.522544 5.016204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245797 0.000000 3 F 5.951951 5.292158 0.000000 4 O 2.845863 4.923751 4.201598 0.000000 5 H 3.744499 5.126952 4.313135 0.981535 0.000000 6 N 7.596793 7.041672 4.061655 4.797167 4.075630 7 N 5.585352 6.055329 4.040824 2.739850 1.910382 8 N 5.634126 6.204304 2.977276 2.938875 2.485831 9 N 2.562884 5.662721 5.325708 4.204149 5.167985 10 N 9.352175 11.780780 12.254516 11.749491 12.726772 11 C 6.837270 6.570043 4.512795 4.002307 3.132784 12 C 6.900957 6.794385 3.014706 4.231922 3.728375 13 C 4.671492 6.139897 2.757959 2.414678 2.476545 14 C 3.356386 4.910937 2.959372 1.379088 1.913834 15 C 3.719726 3.692192 2.415598 2.485964 2.958849 16 C 3.617553 2.337401 3.602833 2.807139 3.190254 17 C 4.739083 1.344647 3.988956 4.125444 4.396757 18 C 5.669035 2.401964 3.558818 5.043823 5.341555 19 C 5.855303 3.583222 2.339830 4.857229 5.126074 20 C 5.130133 4.058353 1.353602 3.791069 4.065860 21 C 2.869496 4.873878 3.238244 2.400704 3.214716 22 C 1.743802 5.045996 4.663254 2.909003 3.875531 23 C 1.714972 6.074363 7.058859 4.514524 5.441505 24 C 2.543193 6.206834 6.650232 4.946345 5.920677 25 C 3.989221 7.223563 7.696406 6.400979 7.377685 26 C 4.705709 8.068510 9.029888 7.372750 8.335958 27 C 6.079568 9.154469 10.069640 8.703395 9.673070 28 C 6.767536 9.480049 9.958353 9.170689 10.148290 29 C 6.299397 8.779514 8.772975 8.418661 9.386737 30 C 4.984026 7.641572 7.563937 7.034993 8.002539 31 C 8.197074 10.736614 11.212891 10.596760 11.574229 32 H 7.352395 6.862051 5.487155 4.584143 3.633261 33 H 7.406483 7.252915 2.737484 4.923421 4.573387 34 H 3.017633 2.587236 4.482341 2.439893 2.839517 35 H 6.318950 2.661236 4.490210 6.026298 6.368706 36 H 3.733843 5.619405 3.029014 3.327192 4.060500 37 H 2.444684 6.689560 8.096048 5.282427 6.154305 38 H 4.431527 8.051629 9.368735 7.234337 8.165400 39 H 6.775467 9.895761 11.082365 9.497825 10.454982 40 H 7.123143 9.273085 8.913337 9.030831 9.981004 41 H 4.918527 7.250478 6.642614 6.581299 7.521461 42 H 5.267520 6.497723 2.223948 3.351865 3.512622 43 H 4.666344 6.967070 3.798582 2.601307 2.690486 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197842 6.630635 6.149575 0.000000 10 N 15.698887 14.237263 13.665002 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830978 15.431860 12 C 1.321300 2.197955 1.339581 7.200876 14.602698 13 C 3.608950 2.433212 1.453655 4.892217 12.323645 14 C 4.483200 2.890357 2.442524 3.774906 11.368318 15 C 4.964642 3.795940 3.315071 3.604322 10.971900 16 C 5.587293 4.289881 4.231858 4.024672 11.128747 17 C 6.168407 5.236125 5.156156 4.838935 11.391364 18 C 6.432263 5.899469 5.522307 5.126681 11.274898 19 C 5.688628 5.399940 4.754822 5.073065 11.463718 20 C 4.802665 4.316100 3.553934 4.522371 11.463233 21 C 5.793024 4.353300 3.768813 2.409291 9.945569 22 C 7.090694 5.402216 5.044679 1.299104 8.870258 23 C 9.187266 7.247392 7.169110 2.303199 7.766204 24 C 9.310102 7.570342 7.251759 1.377652 6.860300 25 C 10.641165 8.983548 8.579167 2.458619 5.385856 26 C 11.817341 10.044928 9.752029 3.743089 4.826390 27 C 13.052270 11.344965 10.983821 4.878465 3.505831 28 C 13.232916 11.694425 11.182822 5.072183 2.591206 29 C 12.202570 10.805768 10.184545 4.219944 3.506285 30 C 10.875451 9.433807 8.845847 2.835792 4.827462 31 C 14.591937 13.099002 12.550736 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589241 16.196311 33 H 2.149183 3.226976 2.128954 7.345727 14.520888 34 H 5.902443 4.280906 4.497679 4.101864 11.203496 35 H 7.464375 6.980978 6.605615 5.585749 11.055419 36 H 6.046558 4.896467 4.044340 2.566720 9.704553 37 H 10.040473 8.017353 8.055466 3.346268 7.734422 38 H 11.857254 9.960677 9.809639 4.102906 5.626907 39 H 13.960180 12.182586 11.890651 5.843230 3.488303 40 H 12.521765 11.278969 10.552451 4.848543 3.489128 41 H 10.100676 8.806581 8.111365 2.457394 5.644126 42 H 3.934454 3.309116 2.068717 4.954268 12.123398 43 H 4.151325 2.778066 2.083239 5.079062 12.379991 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481926 2.538638 0.000000 14 C 4.070895 3.611979 1.516217 0.000000 15 C 4.720515 4.144223 2.695928 1.567984 0.000000 16 C 5.116277 5.057329 3.898179 2.589653 1.478399 17 C 5.834425 5.739483 4.984158 3.819870 2.449524 18 C 6.397224 5.871700 5.300961 4.368273 2.816589 19 C 5.874429 4.961608 4.502957 3.884549 2.437620 20 C 4.942447 3.921774 3.176038 2.672440 1.468761 21 C 5.500303 4.800124 2.594260 1.467373 1.580378 22 C 6.623021 6.177007 3.871084 2.617121 2.687373 23 C 8.502914 8.397733 6.064534 4.789396 4.902353 24 C 8.808774 8.382798 6.024600 4.833291 4.740812 25 C 10.211180 9.655210 7.301361 6.185117 5.972720 26 C 11.292238 10.882425 8.499340 7.339253 7.181465 27 C 12.584900 12.072720 9.697256 8.585146 8.355026 28 C 12.902935 12.175661 9.859265 8.844174 8.507632 29 C 11.977597 11.100290 8.855138 7.920853 7.522614 30 C 10.613669 9.797241 7.528492 6.552874 6.197466 31 C 14.299397 13.510974 11.215719 10.236608 9.863021 32 H 1.080589 3.137188 4.464567 4.892117 5.500403 33 H 3.150956 1.079889 2.879946 4.054621 4.431489 34 H 5.195484 5.483834 4.174844 2.766731 2.218504 35 H 7.453128 6.918793 6.345327 5.377941 3.813677 36 H 5.973243 4.902677 2.750857 2.174934 2.208851 37 H 9.268184 9.315235 7.001967 5.728550 5.882070 38 H 11.217608 11.003667 8.618526 7.404144 7.350168 39 H 13.432604 13.013952 10.621271 9.482136 9.287289 40 H 12.407923 11.373754 9.223810 8.393317 7.924191 41 H 9.942469 8.981408 6.797617 5.919204 5.502423 42 H 4.148706 2.668297 1.085134 2.174779 2.907749 43 H 3.892968 3.180761 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446140 0.000000 19 C 2.772565 2.378439 1.349006 0.000000 20 C 2.436824 2.723939 2.345387 1.333447 0.000000 21 C 2.638997 3.742990 4.083557 3.662189 2.647696 22 C 3.118522 4.179440 4.711539 4.633936 3.879996 23 C 4.785104 5.670596 6.419867 6.697464 6.157718 24 C 4.861999 5.630193 6.080583 6.236729 5.774409 25 C 6.107232 6.701651 6.966498 7.141306 6.828252 26 C 7.155026 7.721538 8.096345 8.395847 8.118227 27 C 8.359987 8.825223 9.067506 9.361586 9.174540 28 C 8.658024 9.038334 9.058721 9.245188 9.130459 29 C 7.822387 8.191319 8.070280 8.127952 8.011261 30 C 6.520978 6.990971 6.966440 7.000562 6.782263 31 C 10.017490 10.326104 10.263162 10.451455 10.406024 32 H 5.663717 6.312873 7.000939 6.629900 5.798582 33 H 5.513539 6.102967 5.986135 4.899003 3.914088 34 H 1.081342 2.108004 3.394889 3.853741 3.427200 35 H 3.307615 2.181855 1.088656 2.160202 3.324109 36 H 3.477843 4.397162 4.403678 3.725825 2.718623 37 H 5.620930 6.456257 7.292670 7.671442 7.171159 38 H 7.190197 7.817335 8.373643 8.754096 8.426323 39 H 9.207130 9.664580 9.977578 10.338961 10.161318 40 H 8.326407 8.617227 8.319531 8.282157 8.231898 41 H 5.995334 6.454700 6.287254 6.171840 5.937078 42 H 4.304651 5.236401 5.258221 4.251642 2.951455 43 H 4.680550 5.870346 6.284349 5.535388 4.205932 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365237 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975519 4.405998 3.776838 2.419854 28 C 7.447338 6.306966 5.211373 4.269112 2.794650 29 C 6.478526 5.512634 4.953627 3.762258 2.420058 30 C 5.120031 4.128586 3.772887 2.484439 1.398628 31 C 8.822947 7.722898 6.621440 5.702782 4.228332 32 H 6.331520 7.342504 9.050890 9.478833 10.911695 33 H 5.010688 6.458484 8.786997 8.609263 9.786038 34 H 2.952388 3.073170 4.322043 4.697054 6.031767 35 H 4.930170 5.374194 6.847941 6.425662 7.132364 36 H 1.084756 2.125568 4.475302 3.907857 4.939758 37 H 4.931712 3.482991 1.079534 2.208829 2.944551 38 H 6.307001 4.852673 2.724091 2.737089 2.160561 39 H 8.228583 6.869501 5.064283 4.650165 3.402000 40 H 6.932063 6.144216 5.894671 4.629253 3.402384 41 H 4.457883 3.726133 4.039134 2.673900 2.143534 42 H 2.759948 4.148506 6.475224 6.207033 7.351429 43 H 3.058080 4.073733 6.035758 6.087748 7.361574 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783512 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433682 2.452539 3.717616 32 H 11.926161 13.247702 13.643729 12.776343 11.401919 33 H 11.074106 12.194456 12.175066 11.023376 9.775632 34 H 6.937206 8.214165 8.682692 7.986738 6.666586 35 H 8.197629 9.056009 8.980066 8.023749 7.045893 36 H 6.270642 7.329697 7.304786 6.205613 4.916462 37 H 2.911667 4.247243 5.289121 5.314835 4.316033 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402930 3.867032 40 H 3.867357 3.403055 2.154160 1.083851 2.145714 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631872 9.740224 9.747614 8.640840 7.374821 43 H 8.487600 9.693474 9.917351 8.980561 7.666687 31 32 33 34 35 31 C 0.000000 32 H 15.054403 0.000000 33 H 13.461860 4.166399 0.000000 34 H 10.072978 5.610092 6.085653 0.000000 35 H 10.098851 8.023009 6.978764 4.187788 0.000000 36 H 8.618857 6.900893 4.882266 3.961430 5.184872 37 H 6.628397 9.737022 9.759626 5.032264 7.665587 38 H 4.579111 11.772895 11.295679 6.812758 8.525654 39 H 2.673605 14.052540 13.176711 8.981702 9.941044 40 H 2.673769 13.255201 11.196428 8.609976 8.217496 41 H 4.593547 10.782933 8.885416 6.287563 6.416557 42 H 11.050151 5.198662 2.576493 4.789631 6.248937 43 H 11.272796 4.796773 3.545929 4.768901 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.633989 2.243058 0.000000 39 H 8.333262 4.693602 2.450812 0.000000 40 H 6.514232 6.336646 4.950914 4.297953 0.000000 41 H 4.097780 4.789949 4.289929 4.949505 2.475367 42 H 2.495268 7.476720 8.882186 10.717126 8.887377 43 H 3.194470 6.906369 8.551291 10.577997 9.394822 41 42 43 41 H 0.000000 42 H 6.536388 0.000000 43 H 7.010432 1.774698 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): 0.3202122 0.0637649 0.0616382 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 2859.4100637316 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000017 -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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2670. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3323 3216. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2670. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 3317 2635. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 A.U. after 3 cycles NFock= 3 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 -0.000001003 0.000000120 -0.000000514 2 9 0.000000578 0.000001910 -0.000000487 3 9 0.000001104 -0.000000188 0.000000749 4 8 -0.000000454 -0.000000028 -0.000000228 5 1 -0.000000417 0.000000092 -0.000000188 6 7 0.000000898 -0.000000167 0.000000420 7 7 0.000000090 -0.000000029 0.000000067 8 7 0.000000420 -0.000000440 0.000000386 9 7 -0.000000284 -0.000000230 -0.000000010 10 7 -0.000000650 -0.000000598 -0.000000118 11 6 0.000000314 0.000000026 0.000000112 12 6 0.000000888 -0.000000431 0.000000680 13 6 0.000000268 -0.000000613 0.000000385 14 6 0.000000103 -0.000000261 0.000000117 15 6 0.000000525 0.000000517 0.000000098 16 6 0.000000371 0.000000858 -0.000000182 17 6 0.000000687 0.000001297 -0.000000174 18 6 0.000001294 0.000001280 0.000000093 19 6 0.000001762 0.000000709 0.000000457 20 6 0.000001222 0.000000347 0.000000295 21 6 0.000000115 -0.000000234 0.000000163 22 6 -0.000000334 -0.000000151 -0.000000115 23 6 -0.000001174 0.000000058 -0.000000548 24 6 -0.000000718 -0.000000141 -0.000000292 25 6 -0.000000733 -0.000000220 -0.000000229 26 6 -0.000001092 -0.000000149 -0.000000527 27 6 -0.000001155 -0.000000416 -0.000000509 28 6 -0.000000652 -0.000000482 -0.000000313 29 6 -0.000000171 -0.000000382 -0.000000064 30 6 -0.000000302 -0.000000439 -0.000000012 31 6 -0.000000750 -0.000000321 0.000000222 32 1 0.000000200 0.000000320 -0.000000044 33 1 0.000001256 -0.000000662 0.000000849 34 1 -0.000000100 0.000000916 -0.000000428 35 1 0.000001454 0.000001615 0.000000111 36 1 0.000000374 -0.000000569 0.000000380 37 1 -0.000001567 0.000000174 -0.000000818 38 1 -0.000001530 0.000000033 -0.000000729 39 1 -0.000001517 -0.000000141 -0.000000632 40 1 0.000000128 -0.000000627 0.000000345 41 1 0.000000085 -0.000000488 0.000000268 42 1 0.000000600 -0.000000859 0.000000630 43 1 -0.000000131 -0.000001009 0.000000335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001910 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000344 RMS 0.000000062 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 25 26 28 39 106 109 111 114 DE= 1.27D-11 DEPred=-1.52D-11 R=-8.38D-01 Trust test=-8.38D-01 RLast= 5.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00000 0.00119 0.00195 0.00228 0.00649 Eigenvalues --- 0.01009 0.01094 0.01463 0.01554 0.01714 Eigenvalues --- 0.01833 0.01874 0.01988 0.02010 0.02088 Eigenvalues --- 0.02116 0.02142 0.02167 0.02181 0.02208 Eigenvalues --- 0.02212 0.02232 0.02239 0.02314 0.02384 Eigenvalues --- 0.02434 0.02507 0.02559 0.02686 0.02697 Eigenvalues --- 0.03010 0.03381 0.03879 0.04694 0.05234 Eigenvalues --- 0.05476 0.05873 0.05969 0.06681 0.07068 Eigenvalues --- 0.07167 0.08121 0.09054 0.09748 0.11974 Eigenvalues --- 0.12760 0.12942 0.15394 0.15749 0.15870 Eigenvalues --- 0.15960 0.15974 0.16003 0.16007 0.16019 Eigenvalues --- 0.16494 0.17013 0.18049 0.20343 0.21417 Eigenvalues --- 0.21851 0.22167 0.22616 0.22781 0.23438 Eigenvalues --- 0.23821 0.24136 0.24260 0.24478 0.24807 Eigenvalues --- 0.24983 0.25627 0.25709 0.26306 0.27657 Eigenvalues --- 0.28554 0.29424 0.30309 0.31461 0.31802 Eigenvalues --- 0.32730 0.33254 0.34403 0.34952 0.34999 Eigenvalues --- 0.35189 0.35285 0.35337 0.35407 0.35479 Eigenvalues --- 0.35516 0.35570 0.35658 0.35841 0.35904 Eigenvalues --- 0.36019 0.36156 0.36263 0.40283 0.41451 Eigenvalues --- 0.42656 0.42763 0.43372 0.46013 0.46357 Eigenvalues --- 0.46730 0.47321 0.47468 0.48446 0.48681 Eigenvalues --- 0.49854 0.51057 0.51417 0.52732 0.53487 Eigenvalues --- 0.54071 0.55455 0.57101 0.59249 0.60316 Eigenvalues --- 0.64774 0.65819 1.31914 Eigenvalue 1 is 2.66D-06 Eigenvector: D23 D24 D86 D25 D88 1 -0.30095 -0.29415 -0.27620 -0.27499 -0.27040 D7 D6 D85 D87 D5 1 0.25569 0.24974 -0.24879 -0.24298 0.23437 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-8.66656656D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39877 0.60123 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001198 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 -0.00000 -0.00000 -0.00000 3.29531 R2 3.24083 -0.00000 0.00000 -0.00000 -0.00000 3.24083 R3 2.54101 0.00000 -0.00000 0.00000 0.00000 2.54102 R4 2.55794 -0.00000 0.00000 -0.00000 -0.00000 2.55794 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60610 0.00000 -0.00000 -0.00000 -0.00000 2.60610 R7 2.55824 0.00000 -0.00000 0.00000 0.00000 2.55824 R8 2.49689 0.00000 -0.00000 0.00000 0.00000 2.49690 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53144 -0.00000 0.00000 -0.00000 -0.00000 2.53144 R12 2.74701 0.00000 -0.00000 0.00000 0.00000 2.74701 R13 2.45495 0.00000 -0.00000 0.00000 0.00000 2.45495 R14 2.60338 0.00000 -0.00000 0.00000 0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 0.00000 0.00000 2.18740 R16 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R20 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96306 0.00000 -0.00000 0.00000 0.00000 2.96306 R22 2.77293 0.00000 0.00000 -0.00000 -0.00000 2.77293 R23 2.79377 0.00000 0.00000 0.00000 0.00000 2.79377 R24 2.77556 -0.00000 0.00000 -0.00000 -0.00000 2.77556 R25 2.98648 -0.00000 0.00000 -0.00000 0.00000 2.98648 R26 2.54024 0.00000 -0.00000 0.00000 0.00000 2.54024 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73281 0.00000 -0.00000 0.00000 0.00000 2.73281 R29 2.54925 0.00000 -0.00000 0.00000 0.00000 2.54925 R30 2.05726 0.00000 -0.00000 0.00000 0.00000 2.05726 R31 2.51985 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00011 D92 -3.14131 0.00000 0.00000 -0.00000 0.00000 -3.14131 D93 -3.14145 -0.00000 -0.00000 0.00000 -0.00000 -3.14145 D94 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D95 0.00014 -0.00000 -0.00000 0.00000 -0.00000 0.00014 D96 -3.14152 0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00023 0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D98 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14119 0.00000 -0.00000 0.00000 -0.00000 3.14119 D100 -0.00027 -0.00000 -0.00000 0.00000 -0.00000 -0.00027 D101 0.00011 -0.00000 -0.00000 0.00000 0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 0.00000 0.00000 -3.14127 D103 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D104 0.00019 -0.00000 -0.00000 0.00000 0.00000 0.00019 D105 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D107 3.14152 -0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00022 -0.00000 -0.00000 0.00000 0.00000 -0.00022 D109 -0.00025 0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 0.00000 0.00000 3.14140 D111 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.483968D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732987 5.276205 7.319063 2 9 0 -1.124199 7.878530 3.771837 3 9 0 3.834213 9.718455 3.960940 4 8 0 3.139103 5.677419 4.877590 5 1 0 3.376276 5.429705 3.957917 6 7 0 5.318598 7.406505 0.969536 7 7 0 4.495052 6.001957 2.519019 8 7 0 4.997047 7.113063 3.110117 9 7 0 2.016977 7.547528 8.471806 10 7 0 -0.448200 9.374194 15.437688 11 6 0 4.708214 6.228158 1.237116 12 6 0 5.478264 7.936391 2.169353 13 6 0 4.934065 7.260039 4.554951 14 6 0 3.530428 6.987284 5.059254 15 6 0 2.380837 8.044529 4.920510 16 6 0 1.044601 7.520321 4.566470 17 6 0 0.090889 8.347911 4.105486 18 6 0 0.283531 9.778436 4.193842 19 6 0 1.559012 10.217572 4.182625 20 6 0 2.589656 9.395887 4.384334 21 6 0 3.039608 7.615131 6.291362 22 6 0 2.290493 6.927896 7.363242 23 6 0 1.090000 5.482125 8.895544 24 6 0 1.333202 6.743658 9.357341 25 6 0 0.942602 7.293531 10.668625 26 6 0 0.246810 6.522361 11.606492 27 6 0 -0.113024 7.052054 12.832658 28 6 0 0.221069 8.374177 13.142824 29 6 0 0.915885 9.154832 12.215081 30 6 0 1.270591 8.614382 10.991022 31 6 0 -0.149329 8.927534 14.412489 32 1 0 4.413340 5.519022 0.476953 33 1 0 5.925118 8.892268 2.399092 34 1 0 0.837668 6.466742 4.694727 35 1 0 -0.579249 10.398686 4.430643 36 1 0 3.646686 8.420274 6.691235 37 1 0 0.580395 4.667288 9.387209 38 1 0 -0.019929 5.496057 11.383218 39 1 0 -0.651830 6.446552 13.552029 40 1 0 1.174650 10.179454 12.455753 41 1 0 1.808735 9.212705 10.266969 42 1 0 5.278764 8.256643 4.810838 43 1 0 5.595394 6.522537 5.016198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245800 0.000000 3 F 5.951951 5.292158 0.000000 4 O 2.845861 4.923751 4.201595 0.000000 5 H 3.744497 5.126953 4.313130 0.981535 0.000000 6 N 7.596793 7.041685 4.061651 4.797168 4.075631 7 N 5.585350 6.055333 4.040817 2.739850 1.910382 8 N 5.634124 6.204310 2.977272 2.938875 2.485831 9 N 2.562884 5.662708 5.325711 4.204149 5.167984 10 N 9.352174 11.780749 12.254523 11.749492 12.726773 11 C 6.837270 6.570052 4.512789 4.002308 3.132785 12 C 6.900956 6.794396 3.014704 4.231923 3.728376 13 C 4.671489 6.139899 2.757958 2.414678 2.476545 14 C 3.356384 4.910938 2.959371 1.379088 1.913833 15 C 3.719728 3.692192 2.415597 2.485964 2.958849 16 C 3.617554 2.337402 3.602832 2.807138 3.190254 17 C 4.739086 1.344647 3.988955 4.125443 4.396757 18 C 5.669040 2.401965 3.558818 5.043823 5.341554 19 C 5.855307 3.583223 2.339830 4.857228 5.126072 20 C 5.130135 4.058354 1.353601 3.791068 4.065858 21 C 2.869495 4.873877 3.238246 2.400704 3.214716 22 C 1.743802 5.045990 4.663256 2.909003 3.875530 23 C 1.714972 6.074356 7.058861 4.514523 5.441504 24 C 2.543192 6.206820 6.650235 4.946344 5.920676 25 C 3.989221 7.223543 7.696409 6.400979 7.377684 26 C 4.705707 8.068499 9.029892 7.372748 8.335956 27 C 6.079567 9.154453 10.069645 8.703394 9.673068 28 C 6.767535 9.480022 9.958358 9.170689 10.148289 29 C 6.299397 8.779479 8.772979 8.418663 9.386738 30 C 4.984027 7.641540 7.563941 7.034994 8.002540 31 C 8.197073 10.736585 11.212896 10.596760 11.574229 32 H 7.352395 6.862061 5.487148 4.584144 3.633262 33 H 7.406482 7.252928 2.737487 4.923422 4.573388 34 H 3.017633 2.587237 4.482340 2.439892 2.839519 35 H 6.318957 2.661237 4.490209 6.026298 6.368706 36 H 3.733842 5.619405 3.029019 3.327192 4.060499 37 H 2.444684 6.689553 8.096050 5.282425 6.154303 38 H 4.431525 8.051628 9.368740 7.234333 8.165397 39 H 6.775466 9.895749 11.082370 9.497823 10.454980 40 H 7.123143 9.273044 8.913341 9.030833 9.981006 41 H 4.918528 7.250439 6.642617 6.581302 7.521463 42 H 5.267517 6.497725 2.223949 3.351866 3.512622 43 H 4.666338 6.967071 3.798582 2.601308 2.690488 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184397 1.354974 0.000000 9 N 8.197844 6.630635 6.149576 0.000000 10 N 15.698891 14.237265 13.665007 7.611656 0.000000 11 C 1.353761 1.319045 2.091558 7.830979 15.431863 12 C 1.321300 2.197955 1.339581 7.200878 14.602704 13 C 3.608950 2.433212 1.453655 4.892219 12.323652 14 C 4.483201 2.890357 2.442525 3.774906 11.368320 15 C 4.964646 3.795941 3.315072 3.604318 10.971895 16 C 5.587301 4.289883 4.231861 4.024662 11.128732 17 C 6.168417 5.236127 5.156161 4.838924 11.391342 18 C 6.432271 5.899469 5.522310 5.126672 11.274879 19 C 5.688632 5.399938 4.754822 5.073061 11.463709 20 C 4.802667 4.316097 3.553933 4.522369 11.463231 21 C 5.793026 4.353300 3.768813 2.409291 9.945571 22 C 7.090695 5.402216 5.044679 1.299104 8.870259 23 C 9.187267 7.247390 7.169109 2.303199 7.766203 24 C 9.310103 7.570341 7.251760 1.377652 6.860301 25 C 10.641167 8.983549 8.579168 2.458619 5.385856 26 C 11.817342 10.044927 9.752029 3.743089 4.826391 27 C 13.052272 11.344964 10.983821 4.878465 3.505832 28 C 13.232919 11.694426 11.182825 5.072183 2.591207 29 C 12.202574 10.805771 10.184550 4.219945 3.506286 30 C 10.875455 9.433809 8.845852 2.835792 4.827462 31 C 14.591941 13.099004 12.550741 6.472172 1.157524 32 H 2.150516 2.099985 3.132928 8.589242 16.196311 33 H 2.149183 3.226976 2.128954 7.345731 14.520896 34 H 5.902452 4.280910 4.497683 4.101853 11.203479 35 H 7.464382 6.980979 6.605617 5.585740 11.055396 36 H 6.046558 4.896465 4.044339 2.566724 9.704560 37 H 10.040473 8.017351 8.055465 3.346268 7.734421 38 H 11.857254 9.960674 9.809636 4.102906 5.626907 39 H 13.960181 12.182584 11.890650 5.843230 3.488304 40 H 12.521770 11.278973 10.552458 4.848544 3.489129 41 H 10.100681 8.806585 8.111372 2.457395 5.644126 42 H 3.934453 3.309116 2.068717 4.954270 12.123406 43 H 4.151324 2.778068 2.083239 5.079065 12.380001 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070896 3.611980 1.516217 0.000000 15 C 4.720517 4.144227 2.695929 1.567984 0.000000 16 C 5.116282 5.057337 3.898180 2.589653 1.478399 17 C 5.834432 5.739493 4.984159 3.819870 2.449524 18 C 6.397228 5.871707 5.300961 4.368273 2.816589 19 C 5.874430 4.961612 4.502956 3.884549 2.437620 20 C 4.942446 3.921776 3.176037 2.672440 1.468761 21 C 5.500303 4.800126 2.594259 1.467373 1.580378 22 C 6.623022 6.177008 3.871083 2.617121 2.687372 23 C 8.502914 8.397733 6.064533 4.789395 4.902352 24 C 8.808774 8.382799 6.024601 4.833291 4.740809 25 C 10.211181 9.655212 7.301364 6.185117 5.972716 26 C 11.292238 10.882426 8.499339 7.339252 7.181463 27 C 12.584901 12.072722 9.697257 8.585146 8.355024 28 C 12.902936 12.175666 9.859270 8.844175 8.507627 29 C 11.977600 11.100295 8.855146 7.920856 7.522607 30 C 10.613671 9.797246 7.528499 6.552876 6.197459 31 C 14.299399 13.510979 11.215725 10.236610 9.863016 32 H 1.080589 3.137189 4.464567 4.892117 5.500405 33 H 3.150956 1.079889 2.879946 4.054623 4.431494 34 H 5.195491 5.483841 4.174845 2.766731 2.218504 35 H 7.453133 6.918800 6.345328 5.377942 3.813677 36 H 5.973243 4.902677 2.750854 2.174934 2.208852 37 H 9.268183 9.315235 7.001965 5.728549 5.882070 38 H 11.217607 11.003666 8.618522 7.404142 7.350169 39 H 13.432604 13.013953 10.621271 9.482135 9.287288 40 H 12.407926 11.373761 9.223820 8.393320 7.924182 41 H 9.942472 8.981415 6.797628 5.919208 5.502414 42 H 4.148707 2.668296 1.085134 2.174779 2.907749 43 H 3.892969 3.180759 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446140 0.000000 19 C 2.772565 2.378439 1.349006 0.000000 20 C 2.436824 2.723940 2.345387 1.333447 0.000000 21 C 2.638995 3.742989 4.083557 3.662190 2.647698 22 C 3.118517 4.179435 4.711536 4.633936 3.879996 23 C 4.785100 5.670591 6.419866 6.697465 6.157719 24 C 4.861990 5.630182 6.080576 6.236726 5.774408 25 C 6.107220 6.701636 6.966487 7.141301 6.828250 26 C 7.155020 7.721531 8.096342 8.395848 8.118229 27 C 8.359978 8.825211 9.067500 9.361585 9.174541 28 C 8.658010 9.038314 9.058704 9.245181 9.130457 29 C 7.822368 8.191293 8.070256 8.127938 8.011256 30 C 6.520960 6.990945 6.966417 7.000548 6.782257 31 C 10.017475 10.326082 10.263145 10.451447 10.406022 32 H 5.663722 6.312880 7.000943 6.629900 5.798580 33 H 5.513548 6.102978 5.986144 4.899010 3.914093 34 H 1.081343 2.108004 3.394890 3.853741 3.427199 35 H 3.307616 2.181855 1.088657 2.160202 3.324110 36 H 3.477843 4.397162 4.403679 3.725828 2.718626 37 H 5.620927 6.456253 7.292670 7.671443 7.171160 38 H 7.190197 7.817336 8.373649 8.754102 8.426327 39 H 9.207124 9.664573 9.977576 10.338962 10.161321 40 H 8.326385 8.617194 8.319499 8.282139 8.231890 41 H 5.995311 6.454668 6.287223 6.171820 5.937070 42 H 4.304651 5.236402 5.258221 4.251641 2.951455 43 H 4.680550 5.870347 6.284349 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365237 0.000000 25 C 4.864288 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023624 2.507569 1.399437 27 C 7.283179 5.975518 4.405997 3.776838 2.419854 28 C 7.447339 6.306966 5.211372 4.269112 2.794650 29 C 6.478528 5.512634 4.953627 3.762258 2.420058 30 C 5.120033 4.128587 3.772887 2.484439 1.398628 31 C 8.822949 7.722899 6.621440 5.702782 4.228332 32 H 6.331521 7.342505 9.050890 9.478833 10.911695 33 H 5.010690 6.458486 8.786998 8.609265 9.786042 34 H 2.952386 3.073164 4.322036 4.697042 6.031754 35 H 4.930170 5.374192 6.847941 6.425656 7.132352 36 H 1.084756 2.125569 4.475303 3.907860 4.939762 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307000 4.852672 2.724089 2.737088 2.160561 39 H 8.228583 6.869501 5.064281 4.650164 3.402000 40 H 6.932066 6.144217 5.894671 4.629253 3.402384 41 H 4.457886 3.726134 4.039135 2.673901 2.143535 42 H 2.759947 4.148505 6.475223 6.207034 7.351432 43 H 3.058079 4.073733 6.035756 6.087750 7.361578 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421101 1.397462 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452470 1.433683 2.452539 3.717616 32 H 11.926161 13.247702 13.643729 12.776344 11.401920 33 H 11.074108 12.194460 12.175072 11.023384 9.775639 34 H 6.937197 8.214154 8.682675 7.986718 6.666567 35 H 8.197626 9.056001 8.980047 8.023720 7.045866 36 H 6.270644 7.329701 7.304792 6.205620 4.916470 37 H 2.911665 4.247241 5.289120 5.314835 4.316033 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155259 3.402931 3.867033 40 H 3.867358 3.403056 2.154160 1.083851 2.145714 41 H 3.387016 3.865789 3.390332 2.143751 1.082517 42 H 8.631872 9.740226 9.747620 8.640849 7.374830 43 H 8.487599 9.693475 9.917358 8.980573 7.666698 31 32 33 34 35 31 C 0.000000 32 H 15.054403 0.000000 33 H 13.461867 4.166399 0.000000 34 H 10.072961 5.610100 6.085661 0.000000 35 H 10.098830 8.023013 6.978774 4.187790 0.000000 36 H 8.618863 6.900893 4.882267 3.961429 5.184874 37 H 6.628396 9.737021 9.759626 5.032257 7.665589 38 H 4.579111 11.772894 11.295679 6.812754 8.525662 39 H 2.673606 14.052540 13.176714 8.981693 9.941042 40 H 2.673769 13.255202 11.196438 8.609954 8.217457 41 H 4.593546 10.782935 8.885426 6.287541 6.416520 42 H 11.050158 5.198662 2.576492 4.789631 6.248937 43 H 11.272805 4.796774 3.545926 4.768901 7.313934 36 37 38 39 40 36 H 0.000000 37 H 5.545748 0.000000 38 H 6.633990 2.243056 0.000000 39 H 8.333265 4.693600 2.450812 0.000000 40 H 6.514241 6.336645 4.950915 4.297954 0.000000 41 H 4.097790 4.789949 4.289930 4.949505 2.475367 42 H 2.495265 7.476718 8.882183 10.717126 8.887389 43 H 3.194467 6.906367 8.551284 10.577995 9.394838 41 42 43 41 H 0.000000 42 H 6.536400 0.000000 43 H 7.010448 1.774698 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): 0.3202127 0.0637650 0.0616382 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 2859.4102954485 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000002 0.000003 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2671. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1770 1270. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2671. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 2225 2132. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 A.U. after 4 cycles NFock= 4 Conv=0.22D-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 -0.000001046 0.000000007 -0.000000559 2 9 0.000000803 0.000002008 -0.000000395 3 9 0.000001488 -0.000000065 0.000000625 4 8 -0.000000324 -0.000000050 -0.000000204 5 1 -0.000000407 -0.000000026 -0.000000315 6 7 0.000000889 -0.000000036 0.000000538 7 7 0.000000044 -0.000000092 0.000000174 8 7 0.000000353 -0.000000445 0.000000493 9 7 -0.000000247 -0.000000276 0.000000027 10 7 -0.000000515 -0.000000747 -0.000000477 11 6 0.000000456 0.000000158 0.000000223 12 6 0.000000917 -0.000000586 0.000000330 13 6 0.000000259 -0.000000732 0.000000261 14 6 -0.000000044 -0.000000120 0.000000102 15 6 0.000000579 0.000000215 0.000000122 16 6 0.000000322 0.000000904 -0.000000172 17 6 0.000000605 0.000001233 -0.000000295 18 6 0.000001424 0.000001422 0.000000076 19 6 0.000001317 0.000000686 0.000000402 20 6 0.000001010 0.000000352 0.000000506 21 6 0.000000056 -0.000000167 0.000000123 22 6 -0.000000328 -0.000000175 -0.000000002 23 6 -0.000001056 0.000000067 -0.000000622 24 6 -0.000000787 -0.000000050 -0.000000315 25 6 -0.000000697 -0.000000227 -0.000000273 26 6 -0.000001191 -0.000000052 -0.000000544 27 6 -0.000001144 -0.000000139 -0.000000441 28 6 -0.000000680 -0.000000380 -0.000000098 29 6 -0.000000257 -0.000000585 0.000000135 30 6 -0.000000209 -0.000000474 0.000000057 31 6 -0.000000813 -0.000000347 0.000000237 32 1 0.000000177 0.000000317 -0.000000040 33 1 0.000001220 -0.000000641 0.000000852 34 1 -0.000000108 0.000000987 -0.000000440 35 1 0.000001557 0.000001523 0.000000117 36 1 0.000000313 -0.000000497 0.000000447 37 1 -0.000001565 0.000000179 -0.000000798 38 1 -0.000001571 0.000000025 -0.000000766 39 1 -0.000001538 -0.000000097 -0.000000654 40 1 0.000000148 -0.000000663 0.000000363 41 1 0.000000124 -0.000000515 0.000000209 42 1 0.000000589 -0.000000835 0.000000624 43 1 -0.000000124 -0.000001063 0.000000366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002008 RMS 0.000000658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000455 RMS 0.000000057 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 25 26 28 39 106 109 111 115 DE= -1.09D-11 DEPred=-1.48D-11 R= 7.35D-01 Trust test= 7.35D-01 RLast= 3.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00002 0.00067 0.00209 0.00246 0.00650 Eigenvalues --- 0.00824 0.01055 0.01484 0.01653 0.01829 Eigenvalues --- 0.01872 0.01953 0.01973 0.02012 0.02078 Eigenvalues --- 0.02113 0.02120 0.02170 0.02185 0.02207 Eigenvalues --- 0.02228 0.02232 0.02238 0.02332 0.02378 Eigenvalues --- 0.02484 0.02511 0.02542 0.02696 0.02698 Eigenvalues --- 0.03173 0.03352 0.03835 0.04711 0.05201 Eigenvalues --- 0.05386 0.05779 0.05974 0.06495 0.06787 Eigenvalues --- 0.07105 0.08087 0.09050 0.09835 0.11290 Eigenvalues --- 0.12702 0.13110 0.15085 0.15806 0.15929 Eigenvalues --- 0.15941 0.15999 0.16002 0.16014 0.16048 Eigenvalues --- 0.16471 0.17477 0.18040 0.20304 0.21295 Eigenvalues --- 0.21718 0.22159 0.22558 0.22874 0.23456 Eigenvalues --- 0.23998 0.24169 0.24251 0.24431 0.24825 Eigenvalues --- 0.25000 0.25669 0.25830 0.26339 0.27929 Eigenvalues --- 0.28632 0.29263 0.30239 0.31333 0.31876 Eigenvalues --- 0.32629 0.33392 0.34370 0.34769 0.34995 Eigenvalues --- 0.35169 0.35303 0.35365 0.35406 0.35477 Eigenvalues --- 0.35510 0.35571 0.35657 0.35773 0.35893 Eigenvalues --- 0.36014 0.36127 0.36290 0.38563 0.40846 Eigenvalues --- 0.42602 0.42760 0.43331 0.46072 0.46311 Eigenvalues --- 0.46710 0.47335 0.47875 0.48526 0.49273 Eigenvalues --- 0.50338 0.51124 0.51400 0.52980 0.53559 Eigenvalues --- 0.53891 0.55687 0.57139 0.59279 0.60056 Eigenvalues --- 0.64788 0.65819 1.26260 Eigenvalue 1 is 1.96D-05 Eigenvector: D77 D79 D75 D78 D80 1 -0.31697 -0.31060 -0.26345 -0.24836 -0.24200 D86 D88 D85 D87 D76 1 -0.22939 -0.22234 -0.20674 -0.19969 -0.19484 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-4.04968279D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.89641 0.10359 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003310 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.24083 0.00000 0.00000 0.00000 0.00000 3.24083 R3 2.54102 -0.00000 -0.00000 -0.00000 -0.00000 2.54101 R4 2.55794 0.00000 0.00000 0.00001 0.00001 2.55794 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85484 R6 2.60610 0.00000 0.00000 -0.00000 -0.00000 2.60610 R7 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55823 R8 2.49690 -0.00000 -0.00000 -0.00000 -0.00001 2.49689 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 0.00000 -0.00000 0.00000 0.00000 2.49264 R11 2.53144 0.00000 0.00000 0.00000 0.00000 2.53144 R12 2.74701 -0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 -0.00000 -0.00000 -0.00000 2.45495 R14 2.60338 -0.00000 -0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96306 -0.00000 -0.00000 0.00001 0.00001 2.96307 R22 2.77293 0.00000 0.00000 0.00000 0.00000 2.77294 R23 2.79377 0.00000 -0.00000 0.00000 0.00000 2.79377 R24 2.77556 0.00000 0.00000 0.00000 0.00000 2.77556 R25 2.98648 0.00000 -0.00000 -0.00001 -0.00001 2.98647 R26 2.54024 -0.00000 -0.00000 0.00000 0.00000 2.54024 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73281 0.00000 -0.00000 0.00000 0.00000 2.73281 R29 2.54925 -0.00000 -0.00000 -0.00000 -0.00000 2.54925 R30 2.05726 -0.00000 -0.00000 -0.00000 -0.00000 2.05726 R31 2.51985 0.00000 0.00000 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1.79679 -0.00000 -0.00000 0.00000 -0.00000 1.79679 A4 1.79616 -0.00000 -0.00000 -0.00000 -0.00000 1.79616 A5 1.90786 -0.00000 -0.00000 -0.00000 -0.00000 1.90786 A6 2.09492 -0.00000 -0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A9 1.99789 0.00000 0.00000 0.00000 0.00000 1.99789 A10 2.15941 -0.00000 -0.00000 0.00000 0.00000 2.15941 A11 2.12589 -0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92605 A13 2.21201 -0.00000 0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93105 -0.00000 -0.00000 -0.00000 -0.00000 1.93105 A16 1.88965 0.00000 0.00000 0.00000 0.00000 1.88965 A17 1.90190 0.00000 0.00000 0.00000 0.00000 1.90190 A18 1.96151 0.00000 -0.00000 0.00000 0.00000 1.96152 A19 1.87389 0.00000 -0.00000 -0.00000 -0.00000 1.87388 A20 1.90506 0.00000 0.00000 0.00000 0.00000 1.90506 A21 1.97114 -0.00000 -0.00000 -0.00001 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2.12019 A59 2.08866 -0.00000 -0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 -0.00000 -0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 0.00000 0.00000 0.00000 0.00000 2.10874 A62 2.10157 -0.00000 -0.00000 -0.00000 -0.00000 2.10156 A63 2.07288 -0.00000 0.00000 0.00000 0.00000 2.07289 A64 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A65 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A66 2.09412 -0.00000 -0.00000 -0.00000 -0.00000 2.09412 A67 2.09399 -0.00000 -0.00000 -0.00000 -0.00000 2.09399 A68 2.09391 0.00000 -0.00000 -0.00000 -0.00000 2.09391 A69 2.09528 0.00000 0.00000 0.00000 0.00000 2.09529 A70 2.09018 0.00000 0.00000 0.00000 0.00000 2.09018 A71 2.09369 -0.00000 -0.00000 -0.00000 -0.00000 2.09368 A72 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A73 2.10883 0.00000 0.00000 -0.00000 -0.00000 2.10883 A74 2.07645 -0.00000 -0.00000 -0.00000 -0.00000 2.07645 A75 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 A76 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 0.00000 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D37 2.85981 -0.00000 0.00000 0.00000 0.00000 2.85981 D38 1.55126 0.00000 0.00000 0.00001 0.00001 1.55126 D39 -0.03816 -0.00000 -0.00000 -0.00001 -0.00001 -0.03817 D40 -2.56369 0.00000 -0.00000 -0.00000 -0.00000 -2.56369 D41 2.45035 -0.00000 -0.00000 -0.00001 -0.00001 2.45034 D42 -0.07518 -0.00000 -0.00000 -0.00000 -0.00000 -0.07518 D43 0.10050 -0.00000 0.00000 0.00001 0.00001 0.10051 D44 2.67380 -0.00000 0.00000 -0.00000 -0.00000 2.67379 D45 -2.36171 0.00000 0.00000 0.00001 0.00001 -2.36170 D46 0.21158 0.00000 0.00000 -0.00000 -0.00000 0.21158 D47 -2.85276 0.00000 0.00000 0.00002 0.00002 -2.85274 D48 0.30328 0.00000 0.00000 0.00002 0.00002 0.30330 D49 -0.25741 0.00000 0.00000 0.00001 0.00001 -0.25740 D50 2.89862 0.00000 0.00000 0.00001 0.00001 2.89863 D51 2.32168 -0.00000 0.00000 0.00002 0.00002 2.32169 D52 -0.80547 -0.00000 -0.00000 0.00002 0.00002 -0.80545 D53 0.03071 -0.00000 -0.00000 -0.00001 -0.00001 0.03070 D54 3.04230 -0.00000 -0.00000 -0.00002 -0.00002 3.04229 D55 -2.52081 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0.00011 0.00000 -0.00000 -0.00001 -0.00001 0.00010 D92 -3.14131 -0.00000 -0.00000 -0.00001 -0.00001 -3.14132 D93 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D94 0.00009 -0.00000 0.00000 0.00001 0.00001 0.00009 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.14152 0.00000 0.00000 0.00001 0.00001 -3.14151 D97 -0.00023 -0.00000 0.00000 0.00001 0.00001 -0.00023 D98 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14119 0.00000 0.00000 0.00001 0.00001 3.14120 D100 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D101 0.00011 0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D103 3.14157 0.00000 0.00000 0.00000 0.00000 3.14158 D104 0.00019 0.00000 -0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 0.00000 -0.00000 -0.00000 -0.00000 0.00013 D106 3.14158 0.00000 -0.00000 -0.00001 -0.00001 3.14157 D107 3.14152 0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00026 -0.00000 0.00000 0.00000 0.00000 -0.00025 D110 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 -0.00000 0.00000 0.00000 0.00000 3.14149 D112 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.138464D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733047 5.276181 7.319086 2 9 0 -1.124189 7.878520 3.771824 3 9 0 3.834213 9.718468 3.960961 4 8 0 3.139116 5.677418 4.877594 5 1 0 3.376275 5.429708 3.957914 6 7 0 5.318572 7.406516 0.969528 7 7 0 4.495029 6.001969 2.519015 8 7 0 4.997041 7.113069 3.110113 9 7 0 2.016976 7.547523 8.471807 10 7 0 -0.448231 9.374209 15.437670 11 6 0 4.708180 6.228176 1.237110 12 6 0 5.478257 7.936394 2.169343 13 6 0 4.934068 7.260042 4.554946 14 6 0 3.530433 6.987285 5.059257 15 6 0 2.380837 8.044530 4.920522 16 6 0 1.044604 7.520318 4.566474 17 6 0 0.090894 8.347902 4.105476 18 6 0 0.283528 9.778429 4.193830 19 6 0 1.559006 10.217569 4.182629 20 6 0 2.589652 9.395891 4.384347 21 6 0 3.039611 7.615132 6.291365 22 6 0 2.290508 6.927887 7.363250 23 6 0 1.090058 5.482100 8.895568 24 6 0 1.333222 6.743647 9.357351 25 6 0 0.942609 7.293526 10.668629 26 6 0 0.246766 6.522377 11.606476 27 6 0 -0.113073 7.052076 12.832637 28 6 0 0.221056 8.374186 13.142817 29 6 0 0.915917 9.154820 12.215091 30 6 0 1.270634 8.614364 10.991038 31 6 0 -0.149353 8.927548 14.412475 32 1 0 4.413287 5.519045 0.476949 33 1 0 5.925121 8.892267 2.399080 34 1 0 0.837669 6.466740 4.694741 35 1 0 -0.579258 10.398671 4.430624 36 1 0 3.646683 8.420276 6.691244 37 1 0 0.580481 4.667254 9.387248 38 1 0 -0.020009 5.496085 11.383187 39 1 0 -0.651916 6.446591 13.551995 40 1 0 1.174705 10.179434 12.455772 41 1 0 1.808811 9.212671 10.266996 42 1 0 5.278769 8.256646 4.810833 43 1 0 5.595396 6.522537 5.016190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245859 0.000000 3 F 5.951959 5.292158 0.000000 4 O 2.845858 4.923753 4.201602 0.000000 5 H 3.744496 5.126937 4.313140 0.981537 0.000000 6 N 7.596789 7.041649 4.061664 4.797164 4.075627 7 N 5.585338 6.055294 4.040823 2.739841 1.910373 8 N 5.634117 6.204292 2.977284 2.938872 2.485830 9 N 2.562885 5.662713 5.325701 4.204148 5.167985 10 N 9.352176 11.780745 12.254497 11.749491 12.726772 11 C 6.837261 6.570003 4.512795 4.002301 3.132777 12 C 6.900956 6.794379 3.014724 4.231923 3.728376 13 C 4.671479 6.139892 2.757962 2.414674 2.476547 14 C 3.356382 4.910935 2.959374 1.379087 1.913836 15 C 3.719745 3.692191 2.415601 2.485970 2.958852 16 C 3.617593 2.337400 3.602837 2.807144 3.190249 17 C 4.739138 1.344645 3.988957 4.125447 4.396744 18 C 5.669089 2.401960 3.558818 5.043829 5.341546 19 C 5.855337 3.583218 2.339831 4.857231 5.126068 20 C 5.130154 4.058351 1.353604 3.791074 4.065861 21 C 2.869497 4.873879 3.238240 2.400705 3.214718 22 C 1.743802 5.046008 4.663254 2.909002 3.875531 23 C 1.714973 6.074411 7.058863 4.514522 5.441503 24 C 2.543194 6.206844 6.650229 4.946344 5.920677 25 C 3.989224 7.223558 7.696397 6.400979 7.377685 26 C 4.705714 8.068482 9.029876 7.372754 8.335961 27 C 6.079573 9.154436 10.069625 8.703398 9.673073 28 C 6.767540 9.480025 9.958337 9.170690 10.148290 29 C 6.299397 8.779506 8.772959 8.418658 9.386735 30 C 4.984027 7.641577 7.563926 7.034990 8.002537 31 C 8.197077 10.736583 11.212872 10.596760 11.574229 32 H 7.352381 6.861994 5.487150 4.584132 3.633248 33 H 7.406486 7.252923 2.737513 4.923425 4.573390 34 H 3.017668 2.587235 4.482348 2.439902 2.839519 35 H 6.319009 2.661228 4.490211 6.026302 6.368696 36 H 3.733836 5.619407 3.029012 3.327194 4.060506 37 H 2.444686 6.689627 8.096056 5.282426 6.154305 38 H 4.431533 8.051588 9.368724 7.234342 8.165405 39 H 6.775475 9.895717 11.082349 9.497831 10.454987 40 H 7.123144 9.273084 8.913321 9.030828 9.981002 41 H 4.918523 7.250497 6.642602 6.581290 7.521454 42 H 5.267509 6.497722 2.223948 3.351863 3.512624 43 H 4.666313 6.967063 3.798585 2.601297 2.690487 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197842 6.630627 6.149578 0.000000 10 N 15.698884 14.237256 13.665007 7.611653 0.000000 11 C 1.353759 1.319046 2.091558 7.830970 15.431850 12 C 1.321297 2.197955 1.339583 7.200885 14.602708 13 C 3.608950 2.433211 1.453654 4.892226 12.323657 14 C 4.483200 2.890350 2.442525 3.774906 11.368316 15 C 4.964645 3.795932 3.315076 3.604308 10.971876 16 C 5.587287 4.289861 4.231856 4.024658 11.128718 17 C 6.168387 5.236093 5.156146 4.838931 11.391338 18 C 6.432244 5.899440 5.522300 5.126683 11.274875 19 C 5.688618 5.399919 4.754819 5.073060 11.463691 20 C 4.802666 4.316089 3.553937 4.522362 11.463209 21 C 5.793025 4.353293 3.768815 2.409291 9.945566 22 C 7.090694 5.402208 5.044679 1.299103 8.870256 23 C 9.187264 7.247380 7.169105 2.303198 7.766205 24 C 9.310101 7.570333 7.251760 1.377652 6.860300 25 C 10.641164 8.983541 8.579169 2.458618 5.385855 26 C 11.817342 10.044925 9.752037 3.743089 4.826387 27 C 13.052270 11.344961 10.983828 4.878464 3.505828 28 C 13.232914 11.694419 11.182827 5.072182 2.591204 29 C 12.202566 10.805758 10.184545 4.219942 3.506287 30 C 10.875448 9.433796 8.845846 2.835789 4.827462 31 C 14.591935 13.098996 12.550741 6.472170 1.157523 32 H 2.150516 2.099983 3.132926 8.589225 16.196290 33 H 2.149181 3.226975 2.128955 7.345744 14.520906 34 H 5.902447 4.280897 4.497684 4.101840 11.203456 35 H 7.464354 6.980948 6.605607 5.585754 11.055395 36 H 6.046565 4.896467 4.044349 2.566720 9.704550 37 H 10.040472 8.017342 8.055460 3.346267 7.734422 38 H 11.857255 9.960675 9.809648 4.102907 5.626904 39 H 13.960181 12.182585 11.890661 5.843231 3.488295 40 H 12.521762 11.278959 10.552450 4.848541 3.489130 41 H 10.100670 8.806565 8.111358 2.457387 5.644130 42 H 3.934454 3.309115 2.068717 4.954279 12.123413 43 H 4.151328 2.778071 2.083239 5.079073 12.380013 11 12 13 14 15 11 C 0.000000 12 C 2.092866 0.000000 13 C 3.481926 2.538641 0.000000 14 C 4.070890 3.611984 1.516218 0.000000 15 C 4.720508 4.144236 2.695933 1.567987 0.000000 16 C 5.116257 5.057335 3.898180 2.589653 1.478400 17 C 5.834389 5.739480 4.984155 3.819870 2.449525 18 C 6.397190 5.871699 5.300962 4.368276 2.816592 19 C 5.874406 4.961614 4.502958 3.884551 2.437620 20 C 4.942436 3.921787 3.176041 2.672443 1.468762 21 C 5.500296 4.800132 2.594264 1.467374 1.580373 22 C 6.623014 6.177014 3.871086 2.617121 2.687372 23 C 8.502906 8.397735 6.064527 4.789394 4.902361 24 C 8.808766 8.382805 6.024603 4.833291 4.740806 25 C 10.211172 9.655218 7.301368 6.185116 5.972708 26 C 11.292232 10.882436 8.499354 7.339256 7.181447 27 C 12.584893 12.072731 9.697270 8.585148 8.355005 28 C 12.902926 12.175671 9.859276 8.844174 8.507612 29 C 11.977586 11.100296 8.855142 7.920850 7.522597 30 C 10.613658 9.797247 7.528494 6.552870 6.197454 31 C 14.299387 13.510983 11.215731 10.236607 9.862999 32 H 1.080589 3.137186 4.464565 4.892107 5.500388 33 H 3.150953 1.079889 2.879949 4.054631 4.431510 34 H 5.195477 5.483847 4.174848 2.766734 2.218505 35 H 7.453091 6.918793 6.345330 5.377945 3.813678 36 H 5.973245 4.902692 2.750867 2.174939 2.208848 37 H 9.268178 9.315237 7.001958 5.728548 5.882084 38 H 11.217603 11.003680 8.618544 7.404148 7.350148 39 H 13.432599 13.013966 10.621290 9.482141 9.287267 40 H 12.407911 11.373760 9.223812 8.393313 7.924176 41 H 9.942454 8.981409 6.797610 5.919195 5.502413 42 H 4.148705 2.668300 1.085134 2.174781 2.907755 43 H 3.892973 3.180763 1.092710 2.117055 3.557950 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411880 1.446140 0.000000 19 C 2.772564 2.378437 1.349004 0.000000 20 C 2.436825 2.723939 2.345387 1.333446 0.000000 21 C 2.638995 3.742993 4.083565 3.662191 2.647694 22 C 3.118526 4.179454 4.711559 4.633946 3.879999 23 C 4.785128 5.670638 6.419913 6.697490 6.157731 24 C 4.861997 5.630205 6.080601 6.236735 5.774408 25 C 6.107219 6.701649 6.966502 7.141300 6.828242 26 C 7.155002 7.721518 8.096329 8.395828 8.118210 27 C 8.359959 8.825197 9.067485 9.361562 9.174519 28 C 8.658001 9.038317 9.058707 9.245169 9.130440 29 C 7.822372 8.191315 8.070281 8.127942 8.011246 30 C 6.520970 6.990977 6.966453 7.000562 6.782254 31 C 10.017463 10.326080 10.263142 10.451430 10.406000 32 H 5.663686 6.312822 7.000890 6.629865 5.798563 33 H 5.513556 6.102977 5.986149 4.899024 3.914112 34 H 1.081342 2.108003 3.394889 3.853739 3.427202 35 H 3.307613 2.181852 1.088656 2.160202 3.324109 36 H 3.477843 4.397166 4.403688 3.725830 2.718623 37 H 5.620965 6.456313 7.292729 7.671478 7.171178 38 H 7.190167 7.817304 8.373618 8.754070 8.426303 39 H 9.207098 9.664547 9.977548 10.338930 10.161295 40 H 8.326395 8.617227 8.319537 8.282152 8.231885 41 H 5.995333 6.454719 6.287282 6.171851 5.937074 42 H 4.304654 5.236402 5.258227 4.251647 2.951460 43 H 4.680548 5.870341 6.284350 5.535390 4.205935 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.890045 2.424743 0.000000 24 C 3.615455 2.219635 1.365237 0.000000 25 C 4.864286 3.588322 2.539045 1.474583 0.000000 26 C 6.102827 4.727186 3.023630 2.507571 1.399437 27 C 7.283178 5.975518 4.406003 3.776839 2.419854 28 C 7.447336 6.306965 5.211377 4.269113 2.794651 29 C 6.478522 5.512631 4.953628 3.762258 2.420057 30 C 5.120027 4.128583 3.772887 2.484439 1.398629 31 C 8.822944 7.722897 6.621443 5.702783 4.228332 32 H 6.331508 7.342490 9.050876 9.478817 10.911678 33 H 5.010701 6.458497 8.787004 8.609276 9.786053 34 H 2.952382 3.073164 4.322056 4.697040 6.031743 35 H 4.930179 5.374216 6.847994 6.425685 7.132371 36 H 1.084757 2.125566 4.475294 3.907853 4.939755 37 H 4.931713 3.482990 1.079533 2.208828 2.944550 38 H 6.307003 4.852674 2.724095 2.737090 2.160560 39 H 8.228585 6.869503 5.064290 4.650167 3.402001 40 H 6.932059 6.144214 5.894673 4.629253 3.402385 41 H 4.457874 3.726126 4.039131 2.673896 2.143533 42 H 2.759954 4.148510 6.475219 6.207039 7.351439 43 H 3.058083 4.073731 6.035740 6.087750 7.361584 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783511 2.421098 1.397461 0.000000 30 C 2.409041 2.783321 2.406128 1.384277 0.000000 31 C 3.716906 2.452468 1.433682 2.452539 3.717617 32 H 11.926145 13.247684 13.643711 12.776323 11.401901 33 H 11.074125 12.194475 12.175083 11.023390 9.775645 34 H 6.937171 8.214127 8.682658 7.986712 6.666567 35 H 8.197611 9.055984 8.980053 8.023755 7.045913 36 H 6.270643 7.329697 7.304782 6.205605 4.916454 37 H 2.911670 4.247246 5.289124 5.314835 4.316032 38 H 1.083652 2.128538 3.381993 3.867088 3.397529 39 H 2.144392 1.083716 2.155257 3.402928 3.867032 40 H 3.867356 3.403053 2.154158 1.083851 2.145715 41 H 3.387015 3.865789 3.390335 2.143754 1.082517 42 H 8.631889 9.740241 9.747627 8.640847 7.374825 43 H 8.487621 9.693497 9.917369 8.980569 7.666690 31 32 33 34 35 31 C 0.000000 32 H 15.054383 0.000000 33 H 13.461877 4.166396 0.000000 34 H 10.072941 5.610075 6.085673 0.000000 35 H 10.098830 8.022955 6.978780 4.187783 0.000000 36 H 8.618853 6.900890 4.882287 3.961425 5.184885 37 H 6.628399 9.737010 9.759632 5.032288 7.665655 38 H 4.579110 11.772879 11.295699 6.812716 8.525623 39 H 2.673602 14.052525 13.176732 8.981660 9.941008 40 H 2.673768 13.255182 11.196442 8.609954 8.217509 41 H 4.593549 10.782912 8.885425 6.287550 6.416596 42 H 11.050165 5.198660 2.576497 4.789636 6.248945 43 H 11.272817 4.796778 3.545928 4.768900 7.313936 36 37 38 39 40 36 H 0.000000 37 H 5.545738 0.000000 38 H 6.633993 2.243062 0.000000 39 H 8.333265 4.693609 2.450815 0.000000 40 H 6.514223 6.336646 4.950913 4.297950 0.000000 41 H 4.097764 4.789944 4.289927 4.949504 2.475371 42 H 2.495280 7.476712 8.882207 10.717147 8.887381 43 H 3.194480 6.906345 8.551318 10.578027 9.394828 41 42 43 41 H 0.000000 42 H 6.536384 0.000000 43 H 7.010422 1.774700 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): 0.3202123 0.0637650 0.0616382 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 2859.4097598978 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000062 -0.000034 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2271. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1211 319. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2271. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 2225 2132. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000001214 0.000000332 0.000000145 2 9 -0.000000965 0.000000965 -0.000001103 3 9 -0.000000294 -0.000000925 0.000001312 4 8 -0.000001354 -0.000000476 -0.000001257 5 1 -0.000000498 0.000000715 0.000001196 6 7 0.000000956 -0.000000263 -0.000001239 7 7 0.000000260 0.000000541 -0.000001006 8 7 0.000000809 0.000000336 -0.000001157 9 7 -0.000000382 -0.000000032 0.000000062 10 7 -0.000001587 0.000000910 0.000002894 11 6 -0.000000676 -0.000002253 0.000000540 12 6 0.000000704 0.000000391 0.000004130 13 6 -0.000000107 -0.000000399 0.000001194 14 6 0.000000971 0.000001053 0.000000048 15 6 0.000000188 -0.000000030 -0.000001129 16 6 0.000000558 0.000001384 0.000000103 17 6 0.000001707 0.000002045 0.000000431 18 6 0.000000706 0.000000263 0.000000636 19 6 0.000002775 0.000001530 -0.000000051 20 6 0.000002743 0.000000281 -0.000000101 21 6 0.000000571 -0.000001100 0.000001449 22 6 0.000000068 0.000000313 -0.000001187 23 6 -0.000001595 0.000000319 -0.000000427 24 6 -0.000000529 -0.000000674 -0.000000150 25 6 -0.000000899 0.000000083 -0.000000064 26 6 -0.000000798 -0.000000645 -0.000000847 27 6 -0.000001558 -0.000000411 -0.000000114 28 6 -0.000000639 -0.000000878 -0.000000986 29 6 0.000000202 0.000000613 0.000000079 30 6 -0.000000679 -0.000000876 -0.000000321 31 6 0.000000238 -0.000001792 -0.000002474 32 1 0.000000424 0.000000431 -0.000000181 33 1 0.000001301 -0.000000604 0.000000953 34 1 0.000000036 0.000000556 -0.000000523 35 1 0.000001342 0.000002039 0.000000075 36 1 0.000000664 -0.000000722 -0.000000180 37 1 -0.000001585 0.000000005 -0.000000979 38 1 -0.000001574 0.000000092 -0.000000595 39 1 -0.000001548 -0.000000331 -0.000000893 40 1 0.000000320 -0.000000786 0.000000170 41 1 0.000000218 -0.000000286 0.000000640 42 1 0.000000640 -0.000000968 0.000000662 43 1 0.000000080 -0.000000747 0.000000242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004130 RMS 0.000001038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003447 RMS 0.000000489 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 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 DE= 1.17D-10 DEPred=-2.14D-11 R=-5.47D+00 Trust test=-5.47D+00 RLast= 1.69D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00014 0.00110 0.00181 0.00392 0.00529 Eigenvalues --- 0.00866 0.01138 0.01505 0.01643 0.01815 Eigenvalues --- 0.01851 0.01902 0.01955 0.02007 0.02085 Eigenvalues --- 0.02118 0.02142 0.02169 0.02187 0.02211 Eigenvalues --- 0.02233 0.02239 0.02272 0.02321 0.02403 Eigenvalues --- 0.02453 0.02522 0.02586 0.02595 0.02746 Eigenvalues --- 0.02801 0.03585 0.03842 0.05195 0.05303 Eigenvalues --- 0.05448 0.05878 0.06034 0.06738 0.07094 Eigenvalues --- 0.07393 0.07876 0.08186 0.09460 0.11717 Eigenvalues --- 0.12270 0.12931 0.15232 0.15778 0.15888 Eigenvalues --- 0.15949 0.15980 0.16001 0.16016 0.16078 Eigenvalues --- 0.16393 0.17220 0.18882 0.20202 0.21342 Eigenvalues --- 0.21639 0.21990 0.22612 0.22916 0.23534 Eigenvalues --- 0.23869 0.24063 0.24227 0.24449 0.24970 Eigenvalues --- 0.25005 0.25608 0.25768 0.26192 0.28013 Eigenvalues --- 0.28704 0.29544 0.30241 0.31357 0.31506 Eigenvalues --- 0.32751 0.33405 0.34347 0.34773 0.34998 Eigenvalues --- 0.35078 0.35295 0.35349 0.35421 0.35478 Eigenvalues --- 0.35520 0.35586 0.35662 0.35836 0.35886 Eigenvalues --- 0.36019 0.36137 0.36167 0.40399 0.41757 Eigenvalues --- 0.42306 0.42764 0.43433 0.46046 0.46441 Eigenvalues --- 0.46741 0.47003 0.47871 0.48495 0.49011 Eigenvalues --- 0.50282 0.50455 0.51414 0.52411 0.53496 Eigenvalues --- 0.54418 0.55658 0.56775 0.59601 0.60645 Eigenvalues --- 0.64655 0.65611 1.23131 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-1.48500867D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.38718661D-04 Quartic linear search produced a step of -0.90045. Iteration 1 RMS(Cart)= 0.00007772 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00001 0.00001 3.29532 R2 3.24083 -0.00000 -0.00000 -0.00001 -0.00001 3.24082 R3 2.54101 0.00000 0.00000 -0.00001 -0.00000 2.54101 R4 2.55794 -0.00000 -0.00000 0.00001 0.00001 2.55795 R5 1.85484 -0.00000 -0.00000 -0.00001 -0.00001 1.85482 R6 2.60610 0.00000 0.00000 -0.00000 -0.00000 2.60610 R7 2.55823 0.00000 0.00000 0.00001 0.00001 2.55825 R8 2.49689 0.00000 0.00000 -0.00000 0.00000 2.49689 R9 2.56053 0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49264 -0.00000 -0.00000 -0.00000 -0.00001 2.49263 R11 2.53144 -0.00000 -0.00000 0.00000 -0.00000 2.53144 R12 2.74701 0.00000 0.00000 -0.00001 -0.00000 2.74700 R13 2.45495 0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60338 0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 0.00000 0.00000 0.00001 0.00001 2.18741 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 -0.00000 0.00000 0.00000 2.86524 R19 2.05061 -0.00000 -0.00000 -0.00000 -0.00000 2.05061 R20 2.06492 -0.00000 -0.00000 -0.00000 -0.00000 2.06492 R21 2.96307 -0.00000 -0.00001 0.00000 -0.00000 2.96306 R22 2.77294 -0.00000 -0.00000 -0.00001 -0.00001 2.77293 R23 2.79377 -0.00000 -0.00000 -0.00002 -0.00002 2.79375 R24 2.77556 -0.00000 -0.00000 -0.00002 -0.00003 2.77553 R25 2.98647 0.00000 0.00001 0.00004 0.00005 2.98653 R26 2.54024 0.00000 -0.00000 -0.00000 -0.00000 2.54024 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73281 0.00000 -0.00000 -0.00001 -0.00001 2.73280 R29 2.54925 0.00000 0.00000 0.00002 0.00002 2.54927 R30 2.05726 0.00000 0.00000 0.00000 0.00000 2.05726 R31 2.51985 -0.00000 0.00000 0.00002 0.00002 2.51987 R32 2.79168 -0.00000 -0.00000 -0.00000 -0.00001 2.79167 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 -0.00000 -0.00000 2.64455 R38 2.64303 -0.00000 -0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 -0.00000 0.00000 0.00001 0.00001 2.61408 R40 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04780 R41 2.64280 0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04792 R43 2.64082 0.00000 0.00000 -0.00000 0.00000 2.64082 R44 2.70927 0.00000 0.00000 -0.00001 -0.00001 2.70926 R45 2.61590 -0.00000 0.00000 0.00000 0.00000 2.61591 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 0.00000 0.00000 2.04566 A1 1.55364 0.00000 0.00000 -0.00001 -0.00000 1.55364 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00001 1.86979 A3 1.79679 0.00000 0.00000 -0.00001 -0.00001 1.79678 A4 1.79616 0.00000 0.00000 0.00000 0.00000 1.79616 A5 1.90786 0.00000 0.00000 -0.00000 0.00000 1.90786 A6 2.09492 0.00000 0.00000 -0.00001 -0.00001 2.09491 A7 2.28028 -0.00000 -0.00000 0.00001 0.00001 2.28029 A8 1.95486 -0.00000 -0.00000 -0.00000 -0.00000 1.95486 A9 1.99789 -0.00000 -0.00000 0.00000 0.00000 1.99789 A10 2.15941 0.00000 -0.00000 0.00000 -0.00000 2.15941 A11 2.12589 0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92605 -0.00000 -0.00000 0.00000 0.00000 1.92605 A13 2.21201 0.00000 0.00000 0.00001 0.00001 2.21202 A14 2.14513 0.00000 0.00000 -0.00002 -0.00002 2.14511 A15 1.93105 0.00000 0.00000 -0.00002 -0.00002 1.93103 A16 1.88965 -0.00000 -0.00000 0.00001 0.00001 1.88966 A17 1.90190 -0.00000 -0.00000 0.00000 0.00000 1.90191 A18 1.96152 -0.00000 -0.00000 0.00000 0.00000 1.96152 A19 1.87388 0.00000 0.00000 -0.00000 -0.00000 1.87388 A20 1.90506 -0.00000 -0.00000 0.00001 0.00000 1.90507 A21 1.97114 0.00000 0.00000 -0.00001 -0.00000 1.97113 A22 2.00505 -0.00000 -0.00000 -0.00000 -0.00001 2.00504 A23 2.00655 -0.00000 -0.00000 0.00001 0.00001 2.00656 A24 2.12704 -0.00000 -0.00000 -0.00003 -0.00003 2.12701 A25 2.10827 -0.00000 -0.00000 0.00002 0.00002 2.10828 A26 2.03171 0.00000 0.00000 0.00001 0.00001 2.03173 A27 2.15129 -0.00000 0.00000 0.00001 0.00001 2.15130 A28 1.94692 0.00000 0.00000 0.00001 0.00001 1.94692 A29 2.08076 -0.00000 -0.00000 0.00001 0.00000 2.08077 A30 2.10294 0.00000 -0.00000 -0.00003 -0.00003 2.10290 A31 2.10028 0.00000 -0.00000 -0.00001 -0.00001 2.10027 A32 2.08293 -0.00000 -0.00000 0.00001 0.00001 2.08293 A33 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A34 2.10750 -0.00000 -0.00000 -0.00000 -0.00000 2.10750 A35 2.07241 0.00000 0.00000 0.00000 0.00000 2.07241 A36 2.08696 -0.00000 -0.00000 -0.00000 -0.00001 2.08695 A37 2.03471 0.00000 0.00000 0.00004 0.00004 2.03475 A38 2.06156 0.00000 0.00000 -0.00003 -0.00002 2.06154 A39 2.17204 -0.00000 -0.00000 -0.00001 -0.00001 2.17203 A40 2.12815 -0.00000 -0.00000 -0.00007 -0.00008 2.12807 A41 2.05348 -0.00000 -0.00000 -0.00002 -0.00002 2.05347 A42 2.11354 0.00000 0.00000 -0.00002 -0.00002 2.11352 A43 2.10864 0.00000 0.00000 0.00005 0.00005 2.10869 A44 2.18929 0.00000 0.00000 0.00000 0.00001 2.18929 A45 2.02630 -0.00000 -0.00000 0.00003 0.00002 2.02633 A46 2.14647 -0.00000 -0.00000 0.00001 0.00001 2.14648 A47 1.92983 0.00000 -0.00000 -0.00003 -0.00003 1.92981 A48 1.94078 0.00000 0.00001 -0.00001 -0.00001 1.94077 A49 1.98896 -0.00000 -0.00000 0.00000 0.00000 1.98896 A50 2.19489 -0.00000 -0.00000 0.00001 0.00001 2.19490 A51 2.09905 0.00000 0.00000 -0.00001 -0.00001 2.09904 A52 1.93382 -0.00000 -0.00000 0.00001 0.00001 1.93383 A53 2.10020 -0.00000 -0.00000 -0.00000 -0.00000 2.10020 A54 2.24914 0.00000 0.00000 -0.00001 -0.00000 2.24914 A55 1.99344 0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 0.00000 0.00000 -0.00000 0.00000 2.07771 A57 2.21203 -0.00000 -0.00000 0.00000 0.00000 2.21203 A58 2.12019 -0.00000 -0.00000 0.00001 0.00000 2.12019 A59 2.08866 0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 0.00000 0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 -0.00000 -0.00000 0.00000 0.00000 2.10874 A62 2.10156 0.00000 0.00000 0.00000 0.00000 2.10157 A63 2.07289 -0.00000 -0.00000 -0.00000 -0.00000 2.07288 A64 2.09030 -0.00000 -0.00000 -0.00000 -0.00000 2.09030 A65 2.09876 -0.00000 -0.00000 0.00000 -0.00000 2.09876 A66 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A67 2.09399 0.00000 0.00000 0.00000 0.00000 2.09399 A68 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09390 A69 2.09529 -0.00000 -0.00000 0.00000 -0.00000 2.09529 A70 2.09018 -0.00000 -0.00000 -0.00000 -0.00001 2.09017 A71 2.09368 0.00000 0.00000 0.00000 0.00000 2.09369 A72 2.09932 0.00000 -0.00000 0.00000 0.00000 2.09932 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07645 0.00000 0.00000 -0.00001 -0.00000 2.07644 A75 2.09791 -0.00000 -0.00000 0.00000 -0.00000 2.09791 A76 3.14155 0.00000 0.00000 0.00001 0.00001 3.14156 A77 3.14184 -0.00000 -0.00000 -0.00001 -0.00001 3.14183 D1 0.00920 0.00000 0.00000 0.00000 0.00001 0.00921 D2 3.12517 0.00000 0.00001 0.00006 0.00006 3.12523 D3 -0.00783 -0.00000 -0.00000 0.00000 -0.00000 -0.00783 D4 3.14002 -0.00000 -0.00001 -0.00002 -0.00003 3.13999 D5 -0.81325 0.00000 0.00001 -0.00002 -0.00001 -0.81325 D6 1.73355 0.00000 0.00001 -0.00008 -0.00007 1.73348 D7 2.95454 0.00000 0.00002 -0.00006 -0.00004 2.95449 D8 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D9 3.13399 0.00000 0.00000 -0.00001 -0.00001 3.13398 D10 0.00769 0.00000 0.00000 -0.00000 -0.00000 0.00769 D11 -3.13186 -0.00000 -0.00000 0.00000 0.00000 -3.13186 D12 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D13 3.12649 0.00000 0.00001 0.00002 0.00003 3.12652 D14 0.00525 -0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13692 -0.00000 -0.00000 0.00001 0.00001 -3.13692 D16 -0.00506 -0.00000 -0.00000 0.00000 -0.00000 -0.00506 D17 3.13459 0.00000 0.00000 -0.00001 -0.00000 3.13459 D18 -3.12953 -0.00000 -0.00001 -0.00002 -0.00003 -3.12956 D19 0.01012 -0.00000 -0.00001 -0.00003 -0.00003 0.01009 D20 -0.87099 -0.00000 -0.00001 0.00003 0.00002 -0.87098 D21 -3.02767 -0.00000 -0.00001 0.00003 0.00002 -3.02765 D22 1.18541 0.00000 -0.00001 0.00001 0.00001 1.18542 D23 2.25193 -0.00000 -0.00000 0.00005 0.00005 2.25198 D24 0.09526 -0.00000 -0.00000 0.00005 0.00005 0.09531 D25 -1.97484 0.00000 0.00000 0.00004 0.00004 -1.97481 D26 -0.00786 0.00000 0.00000 -0.00001 -0.00001 -0.00787 D27 -3.12538 -0.00000 -0.00000 -0.00006 -0.00006 -3.12544 D28 0.00162 -0.00000 -0.00001 0.00001 0.00001 0.00162 D29 -3.14059 -0.00000 -0.00000 0.00005 0.00005 -3.14055 D30 1.14999 0.00000 -0.00000 0.00003 0.00003 1.15001 D31 -1.34989 0.00000 0.00000 0.00009 0.00009 -1.34980 D32 -2.65844 0.00000 -0.00000 0.00007 0.00007 -2.65838 D33 -3.01855 -0.00000 -0.00000 0.00003 0.00003 -3.01852 D34 0.76476 0.00000 -0.00000 0.00009 0.00009 0.76485 D35 -0.54379 -0.00000 -0.00000 0.00007 0.00007 -0.54372 D36 -0.92349 -0.00000 -0.00000 0.00004 0.00003 -0.92346 D37 2.85981 0.00000 -0.00000 0.00010 0.00010 2.85991 D38 1.55126 -0.00000 -0.00001 0.00008 0.00007 1.55134 D39 -0.03817 0.00000 0.00001 0.00002 0.00003 -0.03814 D40 -2.56369 0.00000 0.00000 -0.00003 -0.00003 -2.56372 D41 2.45034 0.00000 0.00001 -0.00004 -0.00003 2.45031 D42 -0.07518 0.00000 0.00000 -0.00009 -0.00009 -0.07527 D43 0.10051 -0.00000 -0.00001 0.00001 0.00001 0.10052 D44 2.67379 0.00000 0.00000 0.00005 0.00005 2.67384 D45 -2.36170 -0.00000 -0.00001 -0.00002 -0.00003 -2.36173 D46 0.21158 -0.00000 0.00000 0.00001 0.00002 0.21160 D47 -2.85274 -0.00000 -0.00002 -0.00002 -0.00003 -2.85277 D48 0.30330 -0.00000 -0.00002 -0.00001 -0.00003 0.30327 D49 -0.25740 -0.00000 -0.00001 0.00003 0.00002 -0.25738 D50 2.89863 -0.00000 -0.00001 0.00003 0.00002 2.89866 D51 2.32169 0.00000 -0.00002 -0.00001 -0.00002 2.32167 D52 -0.80545 0.00000 -0.00002 -0.00001 -0.00003 -0.80548 D53 0.03070 0.00000 0.00001 -0.00004 -0.00003 0.03067 D54 3.04229 0.00000 0.00001 0.00003 0.00004 3.04233 D55 -2.52081 0.00000 0.00000 -0.00009 -0.00009 -2.52090 D56 0.49078 0.00000 0.00000 -0.00002 -0.00002 0.49076 D57 1.19137 -0.00000 0.00001 -0.00007 -0.00006 1.19131 D58 -2.08023 -0.00000 0.00001 0.00000 0.00002 -2.08021 D59 -0.21488 -0.00000 0.00000 0.00001 0.00001 -0.21487 D60 -2.56671 -0.00000 -0.00000 0.00005 0.00005 -2.56666 D61 2.31336 0.00000 -0.00000 -0.00002 -0.00003 2.31334 D62 -0.03847 -0.00000 -0.00001 0.00002 0.00001 -0.03846 D63 3.13314 -0.00000 -0.00000 0.00001 0.00001 3.13315 D64 -0.20401 0.00000 0.00001 -0.00001 -0.00000 -0.20401 D65 -0.02304 -0.00000 0.00000 0.00001 0.00001 -0.02303 D66 2.92299 0.00000 0.00001 -0.00001 0.00000 2.92300 D67 -2.84902 0.00000 0.00001 -0.00002 -0.00001 -2.84903 D68 0.46869 -0.00000 0.00000 -0.00006 -0.00006 0.46862 D69 0.48420 0.00000 0.00000 0.00000 0.00000 0.48420 D70 -2.48129 -0.00000 -0.00001 -0.00004 -0.00005 -2.48134 D71 -0.25702 -0.00000 -0.00001 -0.00000 -0.00001 -0.25703 D72 2.69608 0.00000 0.00000 0.00004 0.00005 2.69612 D73 2.76700 0.00000 0.00000 0.00009 0.00009 2.76710 D74 -0.24009 0.00000 0.00000 0.00001 0.00002 -0.24007 D75 -0.09109 0.00000 -0.00002 -0.00011 -0.00012 -0.09121 D76 3.02339 0.00000 -0.00001 -0.00005 -0.00006 3.02333 D77 1.24790 -0.00000 -0.00002 -0.00011 -0.00013 1.24777 D78 -1.92081 -0.00000 -0.00002 -0.00005 -0.00007 -1.92088 D79 -2.68769 -0.00000 -0.00002 -0.00015 -0.00017 -2.68786 D80 0.42679 -0.00000 -0.00002 -0.00009 -0.00011 0.42668 D81 0.00534 0.00000 0.00001 -0.00001 -0.00000 0.00533 D82 -3.13558 0.00000 0.00000 -0.00005 -0.00004 -3.13563 D83 3.13999 0.00000 0.00001 0.00002 0.00003 3.14001 D84 -0.00093 -0.00000 0.00000 -0.00002 -0.00002 -0.00095 D85 3.14133 0.00000 0.00006 -0.00003 0.00003 3.14136 D86 -0.00027 -0.00000 0.00006 0.00000 0.00006 -0.00021 D87 -0.00097 0.00000 0.00007 0.00001 0.00008 -0.00089 D88 3.14062 0.00000 0.00006 0.00004 0.00011 3.14072 D89 -3.14150 0.00000 0.00000 0.00004 0.00005 -3.14145 D90 0.00026 -0.00000 0.00001 0.00003 0.00004 0.00030 D91 0.00010 0.00000 0.00001 0.00001 0.00002 0.00012 D92 -3.14132 0.00000 0.00001 -0.00000 0.00001 -3.14131 D93 -3.14145 0.00000 0.00000 -0.00004 -0.00004 -3.14148 D94 0.00009 -0.00000 -0.00000 -0.00003 -0.00003 0.00006 D95 0.00014 0.00000 -0.00000 -0.00001 -0.00001 0.00013 D96 -3.14151 -0.00000 -0.00001 0.00001 -0.00000 -3.14151 D97 -0.00023 -0.00000 -0.00001 -0.00000 -0.00001 -0.00024 D98 3.14149 -0.00000 -0.00000 -0.00001 -0.00001 3.14148 D99 3.14120 -0.00000 -0.00001 0.00001 -0.00000 3.14120 D100 -0.00027 0.00000 -0.00000 -0.00000 -0.00001 -0.00027 D101 0.00011 0.00000 0.00000 -0.00001 -0.00000 0.00011 D102 -3.14128 0.00000 0.00000 -0.00002 -0.00001 -3.14129 D103 3.14158 -0.00000 -0.00000 0.00000 0.00000 3.14158 D104 0.00019 0.00000 0.00000 -0.00001 -0.00001 0.00018 D105 0.00013 0.00000 0.00000 0.00001 0.00001 0.00014 D106 3.14157 0.00000 0.00000 -0.00001 -0.00000 3.14157 D107 3.14151 -0.00000 0.00000 0.00002 0.00002 3.14154 D108 -0.00023 0.00000 0.00000 0.00001 0.00001 -0.00022 D109 -0.00025 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 -0.00001 -0.00001 3.14139 D111 3.14149 -0.00000 -0.00000 0.00001 0.00001 3.14150 D112 -0.00005 0.00000 0.00000 -0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000327 0.000006 NO RMS Displacement 0.000078 0.000004 NO Predicted change in Energy=-1.278611D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732963 5.276172 7.319068 2 9 0 -1.124140 7.878457 3.771827 3 9 0 3.834266 9.718450 3.961108 4 8 0 3.139185 5.677374 4.877605 5 1 0 3.376317 5.429697 3.957917 6 7 0 5.318465 7.406627 0.969508 7 7 0 4.494941 6.002054 2.518985 8 7 0 4.996997 7.113123 3.110096 9 7 0 2.017090 7.547462 8.471856 10 7 0 -0.448363 9.374320 15.437588 11 6 0 4.708056 6.228287 1.237082 12 6 0 5.478199 7.936465 2.169336 13 6 0 4.934097 7.260034 4.554937 14 6 0 3.530481 6.987244 5.059285 15 6 0 2.380873 8.044467 4.920511 16 6 0 1.044654 7.520251 4.566460 17 6 0 0.090943 8.347838 4.105472 18 6 0 0.283579 9.778359 4.193848 19 6 0 1.559049 10.217556 4.182657 20 6 0 2.589672 9.395834 4.384385 21 6 0 3.039652 7.615081 6.291389 22 6 0 2.290561 6.927835 7.363276 23 6 0 1.090000 5.482106 8.895553 24 6 0 1.333270 6.743618 9.357377 25 6 0 0.942661 7.293506 10.668652 26 6 0 0.246785 6.522382 11.606495 27 6 0 -0.113096 7.052112 12.832635 28 6 0 0.221035 8.374223 13.142796 29 6 0 0.915942 9.154832 12.215083 30 6 0 1.270692 8.614344 10.991051 31 6 0 -0.149432 8.927618 14.412419 32 1 0 4.413114 5.519187 0.476912 33 1 0 5.925085 8.892320 2.399105 34 1 0 0.837723 6.466670 4.694713 35 1 0 -0.579232 10.398582 4.430606 36 1 0 3.646674 8.420265 6.691262 37 1 0 0.580337 4.667296 9.387203 38 1 0 -0.019993 5.496087 11.383222 39 1 0 -0.651974 6.446648 13.551982 40 1 0 1.174731 10.179447 12.455749 41 1 0 1.808895 9.212632 10.267012 42 1 0 5.278801 8.256627 4.810859 43 1 0 5.595445 6.522508 5.016118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245745 0.000000 3 F 5.951908 5.292182 0.000000 4 O 2.845903 4.923763 4.201595 0.000000 5 H 3.744532 5.126907 4.313135 0.981530 0.000000 6 N 7.596814 7.041504 4.061655 4.797166 4.075632 7 N 5.585358 6.055128 4.040769 2.739814 1.910350 8 N 5.634159 6.204187 2.977229 2.938865 2.485825 9 N 2.562891 5.662787 5.325614 4.204161 5.167986 10 N 9.352185 11.780672 12.254343 11.749517 12.726786 11 C 6.837269 6.569817 4.512767 4.002282 3.132764 12 C 6.900992 6.794279 3.014703 4.231926 3.728379 13 C 4.671551 6.139865 2.757911 2.414671 2.476539 14 C 3.356405 4.910937 2.959353 1.379086 1.913826 15 C 3.719720 3.692174 2.415580 2.485962 2.958805 16 C 3.617528 2.337396 3.602841 2.807145 3.190203 17 C 4.739046 1.344642 3.988970 4.125451 4.396704 18 C 5.668986 2.401957 3.558811 5.043816 5.341494 19 C 5.855305 3.583248 2.339829 4.857266 5.126068 20 C 5.130100 4.058332 1.353609 3.791066 4.065825 21 C 2.869504 4.873881 3.238176 2.400708 3.214707 22 C 1.743806 5.046025 4.663187 2.909017 3.875533 23 C 1.714968 6.074330 7.058779 4.514554 5.441530 24 C 2.543198 6.206858 6.650138 4.946369 5.920693 25 C 3.989227 7.223574 7.696291 6.401003 7.377699 26 C 4.705719 8.068481 9.029774 7.372786 8.335987 27 C 6.079582 9.154413 10.069509 8.703432 9.673100 28 C 6.767545 9.479996 9.958202 9.170713 10.148303 29 C 6.299404 8.779500 8.772820 8.418676 9.386739 30 C 4.984030 7.641592 7.563800 7.035004 8.002538 31 C 8.197079 10.736525 11.212723 10.596781 11.574238 32 H 7.352371 6.861764 5.487121 4.584104 3.633228 33 H 7.406514 7.252852 2.737494 4.923422 4.573387 34 H 3.017611 2.587231 4.482356 2.439911 2.839480 35 H 6.318903 2.661192 4.490208 6.026295 6.368644 36 H 3.733865 5.619370 3.028897 3.327214 4.060513 37 H 2.444680 6.689487 8.095969 5.282465 6.154341 38 H 4.431543 8.051594 9.368641 7.234385 8.165445 39 H 6.775482 9.895678 11.082234 9.497868 10.455018 40 H 7.123148 9.273072 8.913169 9.030837 9.980996 41 H 4.918523 7.250527 6.642470 6.581295 7.521443 42 H 5.267560 6.497711 2.223890 3.351859 3.512619 43 H 4.666444 6.967042 3.798532 2.601279 2.690456 6 7 8 9 10 6 N 0.000000 7 N 2.247643 0.000000 8 N 2.184400 1.354972 0.000000 9 N 8.197813 6.630589 6.149550 0.000000 10 N 15.698836 14.237230 13.664992 7.611654 0.000000 11 C 1.353766 1.319042 2.091555 7.830930 15.431802 12 C 1.321299 2.197953 1.339581 7.200858 14.602673 13 C 3.608951 2.433202 1.453652 4.892219 12.323683 14 C 4.483196 2.890313 2.442509 3.774896 11.368311 15 C 4.964546 3.795796 3.314982 3.604359 10.971872 16 C 5.587167 4.289704 4.231756 4.024734 11.128705 17 C 6.168236 5.235919 5.156031 4.839003 11.391284 18 C 6.432073 5.899256 5.522165 5.126725 11.274780 19 C 5.688485 5.399789 4.754721 5.073108 11.463604 20 C 4.802567 4.315961 3.553842 4.522361 11.463132 21 C 5.793001 4.353246 3.768791 2.409283 9.945558 22 C 7.090678 5.402177 5.044667 1.299105 8.870259 23 C 9.187268 7.247385 7.169125 2.303196 7.766216 24 C 9.310087 7.570316 7.251755 1.377651 6.860304 25 C 10.641140 8.983520 8.579158 2.458619 5.385859 26 C 11.817331 10.044919 9.752039 3.743091 4.826392 27 C 13.052253 11.344955 10.983830 4.878468 3.505829 28 C 13.232875 11.694393 11.182810 5.072182 2.591207 29 C 12.202515 10.805719 10.184516 4.219942 3.506286 30 C 10.875402 9.433756 8.845816 2.835787 4.827463 31 C 14.591887 13.098965 12.550721 6.472166 1.157529 32 H 2.150522 2.099980 3.132924 8.589177 16.196229 33 H 2.149190 3.226968 2.128943 7.345705 14.520854 34 H 5.902349 4.280760 4.497607 4.101930 11.203473 35 H 7.464169 6.980758 6.605476 5.585828 11.055310 36 H 6.046554 4.896448 4.044347 2.566679 9.704523 37 H 10.040487 8.017364 8.055496 3.346263 7.734433 38 H 11.857266 9.960690 9.809669 4.102913 5.626905 39 H 13.960170 12.182587 11.890670 5.843233 3.488299 40 H 12.521693 11.278905 10.552407 4.848538 3.489129 41 H 10.100610 8.806508 8.111312 2.457381 5.644130 42 H 3.934470 3.309113 2.068722 4.954248 12.123407 43 H 4.151317 2.778066 2.083239 5.079103 12.380125 11 12 13 14 15 11 C 0.000000 12 C 2.092866 0.000000 13 C 3.481918 2.538640 0.000000 14 C 4.070864 3.611985 1.516219 0.000000 15 C 4.720375 4.144160 2.695911 1.567985 0.000000 16 C 5.116096 5.057248 3.898155 2.589653 1.478389 17 C 5.834200 5.739371 4.984122 3.819869 2.449510 18 C 6.396989 5.871567 5.300911 4.368258 2.816569 19 C 5.874259 4.961509 4.502941 3.884577 2.437650 20 C 4.942310 3.921708 3.176013 2.672437 1.468748 21 C 5.500253 4.800117 2.594272 1.467369 1.580401 22 C 6.622983 6.177005 3.871099 2.617118 2.687401 23 C 8.502899 8.397747 6.064574 4.789398 4.902347 24 C 8.808742 8.382795 6.024622 4.833289 4.740829 25 C 10.211141 9.655200 7.301384 6.185112 5.972732 26 C 11.292216 10.882430 8.499382 7.339258 7.181466 27 C 12.584873 12.072721 9.697302 8.585151 8.355019 28 C 12.902884 12.175641 9.859295 8.844167 8.507620 29 C 11.977532 11.100254 8.855149 7.920839 7.522613 30 C 10.613607 9.797208 7.528497 6.552858 6.197476 31 C 14.299338 13.510947 11.215750 10.236597 9.862997 32 H 1.080589 3.137186 4.464556 4.892073 5.500238 33 H 3.150957 1.079889 2.879935 4.054628 4.431454 34 H 5.195336 5.483780 4.174835 2.766741 2.218500 35 H 7.452876 6.918658 6.345292 5.377937 3.813670 36 H 5.973221 4.902689 2.750905 2.174948 2.208854 37 H 9.268183 9.315262 7.002022 5.728558 5.882053 38 H 11.217607 11.003693 8.618585 7.404160 7.350172 39 H 13.432585 13.013962 10.621328 9.482145 9.287275 40 H 12.407842 11.373702 9.223809 8.393295 7.924186 41 H 9.942388 8.981356 6.797598 5.919175 5.502440 42 H 4.148710 2.668315 1.085134 2.174781 2.907752 43 H 3.892959 3.180752 1.092710 2.117055 3.557946 16 17 18 19 20 16 C 0.000000 17 C 1.344238 0.000000 18 C 2.411872 1.446136 0.000000 19 C 2.772609 2.378474 1.349016 0.000000 20 C 2.436810 2.723919 2.345356 1.333455 0.000000 21 C 2.639012 3.743000 4.083551 3.662214 2.647683 22 C 3.118561 4.179476 4.711554 4.633974 3.879985 23 C 4.785095 5.670574 6.419824 6.697454 6.157672 24 C 4.862030 5.630222 6.080587 6.236742 5.774378 25 C 6.107255 6.701670 6.966489 7.141298 6.828209 26 C 7.155028 7.721523 8.096300 8.395815 8.118172 27 C 8.359975 8.825186 9.067437 9.361529 9.174470 28 C 8.658010 9.038299 9.058652 9.245120 9.130382 29 C 7.822394 8.191315 8.070246 8.127904 8.011197 30 C 6.521004 6.990996 6.966440 7.000547 6.782217 31 C 10.017456 10.326039 10.263062 10.451357 10.405929 32 H 5.663496 6.312597 7.000659 6.629699 5.798421 33 H 5.513493 6.102898 5.986047 4.898937 3.914058 34 H 1.081343 2.108003 3.394882 3.853785 3.427190 35 H 3.307605 2.181833 1.088657 2.160207 3.324092 36 H 3.477831 4.397133 4.403624 3.725792 2.718578 37 H 5.620898 6.456204 7.292596 7.671412 7.171100 38 H 7.190199 7.817317 8.373596 8.754072 8.426274 39 H 9.207104 9.664522 9.977486 10.338889 10.161240 40 H 8.326411 8.617222 8.319497 8.282101 8.231830 41 H 5.995374 6.454751 6.287286 6.171845 5.937042 42 H 4.304646 5.236388 5.258195 4.251638 2.951455 43 H 4.680532 5.870319 6.284315 5.535389 4.205920 21 22 23 24 25 21 C 0.000000 22 C 1.477290 0.000000 23 C 3.890038 2.424737 0.000000 24 C 3.615449 2.219635 1.365237 0.000000 25 C 4.864280 3.588323 2.539047 1.474584 0.000000 26 C 6.102823 4.727189 3.023638 2.507574 1.399437 27 C 7.283176 5.975524 4.406015 3.776845 2.419858 28 C 7.447327 6.306966 5.211383 4.269114 2.794652 29 C 6.478513 5.512633 4.953634 3.762260 2.420061 30 C 5.120017 4.128583 3.772887 2.484436 1.398627 31 C 8.822932 7.722895 6.621446 5.702781 4.228330 32 H 6.331454 7.342447 9.050855 9.478783 10.911637 33 H 5.010683 6.458480 8.787004 8.609253 9.786019 34 H 2.952408 3.073214 4.322045 4.697095 6.031801 35 H 4.930184 5.374231 6.847907 6.425691 7.132382 36 H 1.084756 2.125557 4.475294 3.907832 4.939727 37 H 4.931706 3.482984 1.079533 2.208825 2.944550 38 H 6.307006 4.852682 2.724111 2.737097 2.160562 39 H 8.228581 6.869507 5.064301 4.650171 3.402002 40 H 6.932045 6.144212 5.894675 4.629252 3.402386 41 H 4.457860 3.726122 4.039126 2.673891 2.143531 42 H 2.759953 4.148506 6.475241 6.207031 7.351426 43 H 3.058122 4.073782 6.035850 6.087821 7.361657 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406284 1.398507 0.000000 29 C 2.783514 2.421100 1.397461 0.000000 30 C 2.409038 2.783320 2.406126 1.384279 0.000000 31 C 3.716902 2.452461 1.433678 2.452536 3.717613 32 H 11.926119 13.247653 13.643657 12.776258 11.401839 33 H 11.074102 12.194447 12.175036 11.023332 9.775591 34 H 6.937221 8.214169 8.682694 7.986758 6.666621 35 H 8.197598 9.055950 8.980017 8.023748 7.045932 36 H 6.270623 7.329677 7.304753 6.205568 4.916416 37 H 2.911676 4.247257 5.289129 5.314839 4.316029 38 H 1.083652 2.128538 3.381990 3.867089 3.397527 39 H 2.144394 1.083714 2.155255 3.402929 3.867030 40 H 3.867357 3.403053 2.154160 1.083849 2.145716 41 H 3.387012 3.865788 3.390334 2.143755 1.082518 42 H 8.631886 9.740241 9.747615 8.640824 7.374800 43 H 8.487711 9.693599 9.917461 8.980645 7.666753 31 32 33 34 35 31 C 0.000000 32 H 15.054321 0.000000 33 H 13.461824 4.166402 0.000000 34 H 10.072961 5.609901 6.085626 0.000000 35 H 10.098765 8.022700 6.978679 4.187773 0.000000 36 H 8.618822 6.900857 4.882275 3.961432 5.184842 37 H 6.628401 9.737000 9.759645 5.032241 7.665513 38 H 4.579103 11.772875 11.295695 6.812772 8.525613 39 H 2.673596 14.052500 13.176710 8.981693 9.940955 40 H 2.673769 13.255101 11.196368 8.609993 8.217502 41 H 4.593547 10.782836 8.885358 6.287607 6.416640 42 H 11.050153 5.198662 2.576499 4.789636 6.248929 43 H 11.272916 4.796764 3.545903 4.768893 7.313919 36 37 38 39 40 36 H 0.000000 37 H 5.545745 0.000000 38 H 6.633984 2.243075 0.000000 39 H 8.333248 4.693620 2.450813 0.000000 40 H 6.514180 6.336647 4.950913 4.297950 0.000000 41 H 4.097715 4.789938 4.289926 4.949502 2.475372 42 H 2.495302 7.476749 8.882216 10.717152 8.887349 43 H 3.194574 6.906483 8.551415 10.578137 9.394894 41 42 43 41 H 0.000000 42 H 6.536344 0.000000 43 H 7.010465 1.774702 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): 0.3202180 0.0637652 0.0616387 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 2859.4165963083 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000032 0.000048 -0.000032 Rot= 1.000000 -0.000001 0.000002 0.000003 Ang= -0.00 deg. B after Tr= 0.000032 -0.000017 0.000012 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3426 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2546. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3308 1211. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 A.U. after 5 cycles NFock= 5 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 0.000001184 0.000003496 -0.000001061 2 9 -0.000002360 0.000001025 -0.000002099 3 9 -0.000002426 -0.000000587 0.000001294 4 8 -0.000003795 0.000001175 0.000008366 5 1 0.000000762 -0.000000911 -0.000005030 6 7 -0.000001166 -0.000003983 0.000002393 7 7 0.000001025 -0.000001221 -0.000000931 8 7 0.000001748 -0.000000788 -0.000000784 9 7 -0.000001353 -0.000001297 -0.000001434 10 7 0.000002729 -0.000005831 -0.000011309 11 6 0.000000394 0.000002213 -0.000003470 12 6 0.000001549 0.000001667 0.000003847 13 6 -0.000000647 -0.000001354 0.000003364 14 6 0.000003409 0.000002504 -0.000003924 15 6 -0.000002149 -0.000002123 0.000005323 16 6 0.000000321 -0.000002671 0.000000086 17 6 0.000003688 0.000004550 0.000002070 18 6 -0.000000585 0.000002534 -0.000002369 19 6 -0.000000721 -0.000006657 0.000002289 20 6 0.000009096 0.000008907 -0.000001381 21 6 -0.000000601 -0.000001357 -0.000001369 22 6 -0.000003091 0.000001198 -0.000001532 23 6 -0.000003359 -0.000000362 0.000002306 24 6 -0.000000209 -0.000000826 -0.000001165 25 6 -0.000001759 -0.000000913 0.000000121 26 6 -0.000001929 0.000000509 0.000001837 27 6 0.000000183 -0.000002508 -0.000005112 28 6 -0.000000239 -0.000000109 -0.000001343 29 6 -0.000000136 -0.000002750 -0.000002481 30 6 0.000000303 0.000002129 0.000000981 31 6 -0.000004324 0.000006508 0.000013933 32 1 0.000000832 0.000000330 -0.000000446 33 1 0.000001701 -0.000000411 -0.000000949 34 1 0.000000110 0.000001177 -0.000000043 35 1 0.000001508 0.000002864 0.000000293 36 1 0.000002790 -0.000001918 -0.000000818 37 1 -0.000001306 -0.000000603 -0.000000375 38 1 -0.000001575 -0.000000550 -0.000001060 39 1 -0.000001878 -0.000000842 -0.000000034 40 1 0.000000680 0.000000287 0.000000585 41 1 0.000000064 -0.000000348 0.000000889 42 1 0.000001019 -0.000001419 0.000000219 43 1 0.000000516 -0.000000734 0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013933 RMS 0.000002982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012848 RMS 0.000001652 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 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 DE= 1.62D-09 DEPred=-1.28D-10 R=-1.27D+01 Trust test=-1.27D+01 RLast= 5.15D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00010 0.00131 0.00201 0.00367 0.00685 Eigenvalues --- 0.01006 0.01222 0.01499 0.01602 0.01664 Eigenvalues --- 0.01842 0.01881 0.01992 0.02010 0.02072 Eigenvalues --- 0.02097 0.02124 0.02170 0.02177 0.02207 Eigenvalues --- 0.02229 0.02234 0.02276 0.02322 0.02399 Eigenvalues --- 0.02458 0.02499 0.02563 0.02608 0.02726 Eigenvalues --- 0.03079 0.03490 0.03799 0.04973 0.05364 Eigenvalues --- 0.05505 0.05873 0.06133 0.06724 0.07066 Eigenvalues --- 0.07329 0.07696 0.09001 0.09827 0.12193 Eigenvalues --- 0.12669 0.12765 0.15277 0.15803 0.15879 Eigenvalues --- 0.15948 0.15993 0.16001 0.16016 0.16074 Eigenvalues --- 0.16444 0.17502 0.19073 0.20737 0.21346 Eigenvalues --- 0.21957 0.22168 0.22645 0.22980 0.23488 Eigenvalues --- 0.23726 0.24079 0.24185 0.24451 0.24988 Eigenvalues --- 0.25074 0.25542 0.25924 0.26241 0.28114 Eigenvalues --- 0.28352 0.29477 0.30387 0.31492 0.31846 Eigenvalues --- 0.32786 0.33465 0.34261 0.34935 0.35015 Eigenvalues --- 0.35058 0.35290 0.35344 0.35420 0.35481 Eigenvalues --- 0.35526 0.35562 0.35671 0.35869 0.35893 Eigenvalues --- 0.36020 0.36152 0.36281 0.40664 0.41689 Eigenvalues --- 0.42759 0.42907 0.43589 0.46028 0.46109 Eigenvalues --- 0.46708 0.47337 0.48043 0.48497 0.48980 Eigenvalues --- 0.50063 0.51025 0.51384 0.52747 0.53579 Eigenvalues --- 0.54495 0.55819 0.56914 0.59582 0.60714 Eigenvalues --- 0.64739 0.65862 1.15135 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-2.09930063D-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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04938340D-04 Quartic linear search produced a step of -0.92286. Iteration 1 RMS(Cart)= 0.00041714 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 -0.00001 -0.00001 -0.00002 3.29530 R2 3.24082 0.00000 0.00001 0.00000 0.00001 3.24083 R3 2.54101 0.00000 0.00000 0.00003 0.00003 2.54104 R4 2.55795 -0.00000 -0.00001 -0.00003 -0.00004 2.55791 R5 1.85482 0.00001 0.00001 -0.00000 0.00001 1.85483 R6 2.60610 -0.00000 0.00000 0.00004 0.00004 2.60614 R7 2.55825 -0.00000 -0.00001 0.00000 -0.00001 2.55824 R8 2.49689 0.00000 -0.00000 0.00002 0.00002 2.49691 R9 2.56053 0.00000 0.00000 -0.00000 -0.00000 2.56052 R10 2.49263 0.00000 0.00001 -0.00000 0.00000 2.49263 R11 2.53144 0.00000 0.00000 -0.00002 -0.00002 2.53142 R12 2.74700 0.00000 0.00000 0.00001 0.00001 2.74702 R13 2.45495 -0.00000 -0.00000 0.00001 0.00000 2.45495 R14 2.60338 0.00000 0.00000 -0.00001 -0.00001 2.60337 R15 2.18741 -0.00001 -0.00001 -0.00004 -0.00005 2.18736 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04070 R18 2.86524 0.00000 -0.00000 -0.00003 -0.00003 2.86520 R19 2.05061 -0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06492 0.00000 0.00000 0.00001 0.00001 2.06493 R21 2.96306 0.00000 0.00000 -0.00003 -0.00002 2.96304 R22 2.77293 -0.00000 0.00001 0.00000 0.00001 2.77294 R23 2.79375 0.00000 0.00002 -0.00002 -0.00001 2.79374 R24 2.77553 0.00000 0.00003 0.00003 0.00005 2.77558 R25 2.98653 -0.00000 -0.00005 0.00005 0.00000 2.98653 R26 2.54024 0.00000 0.00000 0.00001 0.00001 2.54025 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73280 -0.00000 0.00001 -0.00004 -0.00003 2.73277 R29 2.54927 -0.00000 -0.00002 0.00002 -0.00000 2.54927 R30 2.05726 0.00000 -0.00000 0.00000 0.00000 2.05727 R31 2.51987 -0.00000 -0.00002 0.00001 -0.00001 2.51986 R32 2.79167 -0.00000 0.00001 -0.00003 -0.00003 2.79165 R33 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04990 R34 2.57992 -0.00000 -0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00001 0.00001 2.04003 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 0.00000 -0.00001 -0.00001 2.64455 R38 2.64302 0.00000 0.00000 -0.00001 -0.00001 2.64301 R39 2.61408 -0.00000 -0.00001 0.00000 -0.00000 2.61407 R40 2.04780 0.00000 0.00000 0.00001 0.00001 2.04781 R41 2.64280 0.00000 0.00000 -0.00001 -0.00000 2.64279 R42 2.04792 0.00000 0.00000 0.00000 0.00001 2.04793 R43 2.64082 0.00000 -0.00000 -0.00000 -0.00000 2.64082 R44 2.70926 0.00000 0.00001 0.00001 0.00002 2.70928 R45 2.61591 -0.00000 -0.00000 0.00001 0.00000 2.61591 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 0.00000 0.00000 2.04566 A1 1.55364 0.00000 0.00000 -0.00000 0.00000 1.55364 A2 1.86979 -0.00000 0.00000 -0.00001 -0.00001 1.86979 A3 1.79678 0.00000 0.00001 -0.00001 -0.00000 1.79677 A4 1.79616 0.00000 -0.00000 -0.00000 -0.00001 1.79616 A5 1.90786 -0.00000 -0.00000 0.00001 0.00001 1.90787 A6 2.09491 0.00000 0.00001 0.00002 0.00002 2.09494 A7 2.28029 -0.00000 -0.00001 -0.00003 -0.00003 2.28026 A8 1.95486 0.00000 0.00000 0.00001 0.00001 1.95487 A9 1.99789 -0.00000 -0.00000 0.00000 0.00000 1.99789 A10 2.15941 0.00000 0.00000 -0.00003 -0.00003 2.15938 A11 2.12589 0.00000 0.00000 0.00003 0.00003 2.12592 A12 1.92605 -0.00000 -0.00000 -0.00000 -0.00001 1.92604 A13 2.21202 -0.00000 -0.00001 -0.00003 -0.00005 2.21197 A14 2.14511 0.00000 0.00002 0.00004 0.00005 2.14516 A15 1.93103 0.00001 0.00002 -0.00001 0.00001 1.93104 A16 1.88966 -0.00000 -0.00001 -0.00001 -0.00002 1.88964 A17 1.90191 -0.00000 -0.00000 -0.00001 -0.00001 1.90190 A18 1.96152 -0.00000 -0.00000 -0.00000 -0.00000 1.96151 A19 1.87388 -0.00000 0.00000 0.00003 0.00003 1.87391 A20 1.90507 0.00000 -0.00000 -0.00001 -0.00001 1.90506 A21 1.97113 0.00000 0.00000 -0.00002 -0.00002 1.97111 A22 2.00504 -0.00000 0.00001 -0.00005 -0.00004 2.00500 A23 2.00656 -0.00000 -0.00001 -0.00007 -0.00008 2.00648 A24 2.12701 0.00000 0.00003 0.00006 0.00009 2.12710 A25 2.10828 0.00000 -0.00001 0.00006 0.00005 2.10833 A26 2.03173 -0.00000 -0.00001 0.00002 0.00001 2.03174 A27 2.15130 0.00000 -0.00001 -0.00002 -0.00004 2.15127 A28 1.94692 0.00000 -0.00001 0.00002 0.00002 1.94694 A29 2.08077 -0.00000 -0.00000 0.00006 0.00006 2.08083 A30 2.10290 0.00000 0.00003 -0.00010 -0.00007 2.10284 A31 2.10027 0.00000 0.00001 -0.00000 0.00000 2.10027 A32 2.08293 -0.00000 -0.00001 0.00002 0.00001 2.08294 A33 2.09989 0.00000 0.00000 -0.00001 -0.00001 2.09988 A34 2.10750 0.00000 0.00000 -0.00003 -0.00003 2.10747 A35 2.07241 -0.00000 -0.00000 0.00003 0.00002 2.07243 A36 2.08695 0.00000 0.00001 0.00000 0.00001 2.08696 A37 2.03475 -0.00000 -0.00004 0.00002 -0.00002 2.03474 A38 2.06154 0.00000 0.00002 0.00004 0.00006 2.06160 A39 2.17203 -0.00000 0.00001 -0.00006 -0.00005 2.17198 A40 2.12807 0.00001 0.00007 -0.00002 0.00005 2.12813 A41 2.05347 0.00000 0.00002 -0.00001 0.00001 2.05347 A42 2.11352 0.00000 0.00002 0.00001 0.00003 2.11356 A43 2.10869 -0.00000 -0.00005 0.00000 -0.00004 2.10865 A44 2.18929 -0.00000 -0.00001 0.00003 0.00003 2.18932 A45 2.02633 -0.00000 -0.00002 -0.00004 -0.00006 2.02627 A46 2.14648 -0.00000 -0.00001 0.00004 0.00003 2.14651 A47 1.92981 0.00000 0.00002 -0.00007 -0.00005 1.92976 A48 1.94077 0.00000 0.00001 0.00003 0.00003 1.94081 A49 1.98896 -0.00000 -0.00000 -0.00000 -0.00000 1.98896 A50 2.19490 -0.00000 -0.00001 0.00002 0.00001 2.19491 A51 2.09904 0.00000 0.00001 -0.00001 -0.00001 2.09904 A52 1.93383 -0.00000 -0.00001 0.00000 -0.00001 1.93382 A53 2.10020 0.00000 0.00000 -0.00003 -0.00002 2.10018 A54 2.24914 0.00000 0.00000 0.00002 0.00003 2.24916 A55 1.99344 0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 0.00000 -0.00000 -0.00000 -0.00000 2.07771 A57 2.21203 -0.00000 -0.00000 0.00001 0.00000 2.21204 A58 2.12019 -0.00000 -0.00000 0.00000 -0.00000 2.12019 A59 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07433 0.00000 0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 -0.00000 -0.00000 0.00000 0.00000 2.10874 A62 2.10157 -0.00000 -0.00000 -0.00000 -0.00000 2.10156 A63 2.07288 0.00000 0.00000 -0.00000 0.00000 2.07288 A64 2.09030 0.00000 0.00000 0.00001 0.00001 2.09031 A65 2.09876 -0.00000 0.00000 -0.00001 -0.00000 2.09876 A66 2.09412 -0.00000 -0.00000 -0.00000 -0.00000 2.09412 A67 2.09399 -0.00000 -0.00000 -0.00001 -0.00002 2.09398 A68 2.09390 0.00000 0.00000 0.00002 0.00002 2.09392 A69 2.09529 -0.00000 0.00000 -0.00000 -0.00000 2.09528 A70 2.09017 0.00000 0.00000 0.00001 0.00001 2.09018 A71 2.09369 -0.00000 -0.00000 -0.00000 -0.00000 2.09368 A72 2.09932 -0.00000 -0.00000 -0.00000 -0.00001 2.09932 A73 2.10883 -0.00000 -0.00000 0.00000 -0.00000 2.10883 A74 2.07644 0.00000 0.00000 0.00001 0.00001 2.07646 A75 2.09791 -0.00000 0.00000 -0.00001 -0.00001 2.09790 A76 3.14156 -0.00000 -0.00001 -0.00007 -0.00007 3.14149 A77 3.14183 0.00000 0.00001 -0.00002 -0.00001 3.14182 D1 0.00921 -0.00000 -0.00001 -0.00003 -0.00003 0.00917 D2 3.12523 -0.00000 -0.00006 0.00004 -0.00002 3.12521 D3 -0.00783 -0.00000 0.00000 0.00001 0.00001 -0.00782 D4 3.13999 0.00000 0.00002 -0.00002 0.00000 3.14000 D5 -0.81325 -0.00000 0.00000 -0.00019 -0.00019 -0.81344 D6 1.73348 0.00000 0.00007 -0.00018 -0.00011 1.73337 D7 2.95449 -0.00000 0.00004 -0.00018 -0.00014 2.95435 D8 -0.00820 -0.00000 -0.00000 0.00001 0.00000 -0.00819 D9 3.13398 0.00000 0.00001 0.00002 0.00002 3.13400 D10 0.00769 -0.00000 0.00000 -0.00001 -0.00001 0.00768 D11 -3.13186 -0.00000 -0.00000 0.00004 0.00004 -3.13182 D12 -0.00009 -0.00000 -0.00000 -0.00001 -0.00002 -0.00011 D13 3.12652 -0.00000 -0.00002 0.00007 0.00004 3.12656 D14 0.00524 0.00000 0.00000 0.00001 0.00001 0.00525 D15 -3.13692 -0.00000 -0.00001 -0.00000 -0.00001 -3.13693 D16 -0.00506 0.00000 0.00000 0.00002 0.00002 -0.00504 D17 3.13459 0.00000 0.00000 -0.00004 -0.00003 3.13455 D18 -3.12956 -0.00000 0.00003 -0.00007 -0.00005 -3.12960 D19 0.01009 -0.00000 0.00003 -0.00013 -0.00010 0.00999 D20 -0.87098 -0.00000 -0.00002 0.00002 0.00001 -0.87097 D21 -3.02765 -0.00000 -0.00002 0.00004 0.00002 -3.02763 D22 1.18542 0.00000 -0.00001 0.00005 0.00005 1.18547 D23 2.25198 -0.00000 -0.00004 0.00012 0.00008 2.25206 D24 0.09531 -0.00000 -0.00005 0.00013 0.00009 0.09540 D25 -1.97481 0.00000 -0.00003 0.00015 0.00012 -1.97469 D26 -0.00787 0.00000 0.00001 0.00004 0.00004 -0.00783 D27 -3.12544 0.00000 0.00006 -0.00002 0.00003 -3.12541 D28 0.00162 -0.00000 -0.00000 -0.00003 -0.00003 0.00159 D29 -3.14055 -0.00000 -0.00004 -0.00001 -0.00006 -3.14060 D30 1.15001 0.00000 -0.00003 0.00012 0.00010 1.15011 D31 -1.34980 -0.00000 -0.00008 0.00015 0.00007 -1.34973 D32 -2.65838 -0.00000 -0.00006 0.00006 0.00000 -2.65838 D33 -3.01852 0.00000 -0.00003 0.00010 0.00008 -3.01844 D34 0.76485 -0.00000 -0.00009 0.00013 0.00005 0.76490 D35 -0.54372 -0.00000 -0.00006 0.00004 -0.00002 -0.54374 D36 -0.92346 0.00000 -0.00003 0.00012 0.00008 -0.92337 D37 2.85991 -0.00000 -0.00009 0.00015 0.00006 2.85997 D38 1.55134 -0.00000 -0.00007 0.00005 -0.00001 1.55132 D39 -0.03814 -0.00000 -0.00003 -0.00012 -0.00015 -0.03828 D40 -2.56372 -0.00000 0.00003 -0.00016 -0.00014 -2.56386 D41 2.45031 0.00000 0.00003 -0.00014 -0.00011 2.45020 D42 -0.07527 0.00000 0.00009 -0.00018 -0.00010 -0.07537 D43 0.10052 -0.00000 -0.00001 0.00005 0.00004 0.10056 D44 2.67384 -0.00000 -0.00005 0.00010 0.00006 2.67390 D45 -2.36173 -0.00000 0.00002 0.00010 0.00012 -2.36160 D46 0.21160 0.00000 -0.00002 0.00015 0.00013 0.21173 D47 -2.85277 -0.00000 0.00003 0.00003 0.00006 -2.85271 D48 0.30327 -0.00000 0.00003 -0.00000 0.00003 0.30330 D49 -0.25738 0.00000 -0.00002 0.00005 0.00003 -0.25735 D50 2.89866 0.00000 -0.00002 0.00002 0.00001 2.89866 D51 2.32167 0.00000 0.00002 0.00001 0.00003 2.32170 D52 -0.80548 0.00000 0.00002 -0.00002 0.00000 -0.80548 D53 0.03067 0.00000 0.00003 -0.00010 -0.00007 0.03059 D54 3.04233 -0.00000 -0.00004 -0.00005 -0.00009 3.04224 D55 -2.52090 -0.00000 0.00008 -0.00015 -0.00006 -2.52097 D56 0.49076 -0.00000 0.00002 -0.00010 -0.00008 0.49068 D57 1.19131 0.00000 0.00005 -0.00016 -0.00011 1.19120 D58 -2.08021 -0.00000 -0.00002 -0.00011 -0.00012 -2.08033 D59 -0.21487 -0.00000 -0.00001 -0.00003 -0.00004 -0.21491 D60 -2.56666 -0.00000 -0.00004 -0.00003 -0.00007 -2.56673 D61 2.31334 -0.00000 0.00002 -0.00004 -0.00001 2.31332 D62 -0.03846 -0.00000 -0.00001 -0.00003 -0.00004 -0.03850 D63 3.13315 -0.00000 -0.00001 -0.00001 -0.00002 3.13312 D64 -0.20401 -0.00000 0.00000 -0.00002 -0.00002 -0.20403 D65 -0.02303 -0.00000 -0.00001 0.00002 0.00000 -0.02303 D66 2.92300 -0.00000 -0.00000 0.00001 0.00001 2.92301 D67 -2.84903 -0.00000 0.00001 0.00001 0.00002 -2.84901 D68 0.46862 0.00000 0.00006 0.00002 0.00008 0.46870 D69 0.48420 -0.00000 -0.00000 0.00002 0.00001 0.48421 D70 -2.48134 -0.00000 0.00005 0.00003 0.00007 -2.48126 D71 -0.25703 0.00000 0.00001 -0.00005 -0.00004 -0.25707 D72 2.69612 0.00000 -0.00004 -0.00005 -0.00010 2.69603 D73 2.76710 -0.00000 -0.00008 0.00015 0.00007 2.76716 D74 -0.24007 0.00000 -0.00002 0.00010 0.00008 -0.23999 D75 -0.09121 0.00000 0.00011 -0.00042 -0.00030 -0.09152 D76 3.02333 -0.00000 0.00006 -0.00035 -0.00029 3.02304 D77 1.24777 0.00000 0.00012 -0.00041 -0.00029 1.24748 D78 -1.92088 -0.00000 0.00006 -0.00034 -0.00027 -1.92115 D79 -2.68786 0.00000 0.00016 -0.00045 -0.00029 -2.68815 D80 0.42668 0.00000 0.00010 -0.00038 -0.00028 0.42640 D81 0.00533 0.00000 0.00000 0.00001 0.00001 0.00534 D82 -3.13563 0.00000 0.00004 -0.00001 0.00003 -3.13560 D83 3.14001 -0.00000 -0.00002 0.00004 0.00002 3.14003 D84 -0.00095 0.00000 0.00002 0.00003 0.00004 -0.00091 D85 3.14136 0.00000 -0.00003 0.00057 0.00054 -3.14128 D86 -0.00021 -0.00000 -0.00006 0.00056 0.00050 0.00029 D87 -0.00089 -0.00000 -0.00007 0.00059 0.00052 -0.00037 D88 3.14072 -0.00000 -0.00010 0.00058 0.00048 3.14120 D89 -3.14145 -0.00000 -0.00004 0.00002 -0.00002 -3.14147 D90 0.00030 -0.00000 -0.00003 0.00006 0.00003 0.00033 D91 0.00012 -0.00000 -0.00001 0.00003 0.00002 0.00014 D92 -3.14131 0.00000 -0.00001 0.00007 0.00007 -3.14125 D93 -3.14148 0.00000 0.00004 -0.00001 0.00003 -3.14146 D94 0.00006 0.00000 0.00003 -0.00002 0.00001 0.00007 D95 0.00013 0.00000 0.00001 -0.00002 -0.00001 0.00011 D96 -3.14151 -0.00000 0.00000 -0.00003 -0.00003 -3.14154 D97 -0.00024 0.00000 0.00001 -0.00002 -0.00001 -0.00025 D98 3.14148 0.00000 0.00001 0.00001 0.00002 3.14150 D99 3.14120 -0.00000 0.00000 -0.00006 -0.00006 3.14114 D100 -0.00027 -0.00000 0.00001 -0.00003 -0.00003 -0.00030 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14129 0.00000 0.00001 0.00001 0.00003 -3.14127 D103 3.14158 -0.00000 -0.00000 -0.00003 -0.00003 3.14155 D104 0.00018 0.00000 0.00001 -0.00001 -0.00001 0.00017 D105 0.00014 -0.00000 -0.00001 0.00001 0.00000 0.00014 D106 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D107 3.14154 -0.00000 -0.00002 -0.00000 -0.00002 3.14151 D108 -0.00022 -0.00000 -0.00001 -0.00000 -0.00001 -0.00023 D109 -0.00026 0.00000 0.00000 -0.00000 0.00000 -0.00025 D110 3.14139 0.00000 0.00001 0.00001 0.00002 3.14140 D111 3.14150 -0.00000 -0.00001 -0.00000 -0.00001 3.14149 D112 -0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001937 0.000006 NO RMS Displacement 0.000417 0.000004 NO Predicted change in Energy=-1.890440D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732259 5.276405 7.318849 2 9 0 -1.124071 7.878383 3.771008 3 9 0 3.834283 9.718555 3.961343 4 8 0 3.139005 5.677417 4.877685 5 1 0 3.376107 5.429715 3.957991 6 7 0 5.318959 7.406551 0.969770 7 7 0 4.495013 6.002053 2.519092 8 7 0 4.997080 7.113067 3.110297 9 7 0 2.016848 7.547525 8.471836 10 7 0 -0.447581 9.374023 15.438023 11 6 0 4.708375 6.228279 1.237227 12 6 0 5.478547 7.936359 2.169643 13 6 0 4.934006 7.259984 4.555136 14 6 0 3.530325 6.987311 5.059311 15 6 0 2.380716 8.044494 4.920379 16 6 0 1.044573 7.520261 4.566082 17 6 0 0.090937 8.347830 4.104897 18 6 0 0.283518 9.778341 4.193297 19 6 0 1.558986 10.217547 4.182340 20 6 0 2.589615 9.395898 4.384308 21 6 0 3.039335 7.615160 6.291351 22 6 0 2.290169 6.927949 7.363189 23 6 0 1.089433 5.482296 8.895401 24 6 0 1.332955 6.743721 9.357327 25 6 0 0.942565 7.293548 10.668692 26 6 0 0.247190 6.522256 11.606763 27 6 0 -0.112471 7.051916 12.832996 28 6 0 0.221388 8.374122 13.143038 29 6 0 0.915808 9.154889 12.215095 30 6 0 1.270339 8.614473 10.990965 31 6 0 -0.148820 8.927455 14.412776 32 1 0 4.413516 5.519229 0.476976 33 1 0 5.925474 8.892188 2.399450 34 1 0 0.837625 6.466676 4.694285 35 1 0 -0.579305 10.398593 4.429942 36 1 0 3.646312 8.420385 6.691214 37 1 0 0.579651 4.667513 9.386981 38 1 0 -0.019327 5.495862 11.383613 39 1 0 -0.650949 6.446308 13.552527 40 1 0 1.174406 10.179578 12.455665 41 1 0 1.808181 9.212898 10.266767 42 1 0 5.278750 8.256559 4.811080 43 1 0 5.595274 6.522424 5.016392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245578 0.000000 3 F 5.951810 5.292233 0.000000 4 O 2.845879 4.923698 4.201653 0.000000 5 H 3.744477 5.126650 4.313245 0.981535 0.000000 6 N 7.596890 7.041463 4.061913 4.797280 4.075784 7 N 5.585431 6.054917 4.040921 2.739910 1.910484 8 N 5.634207 6.204091 2.977406 2.938910 2.485923 9 N 2.562880 5.663270 5.325503 4.204101 5.167930 10 N 9.352174 11.781928 12.254275 11.749436 12.726716 11 C 6.837357 6.569652 4.512967 4.002412 3.132921 12 C 6.901039 6.794284 3.014965 4.231993 3.728499 13 C 4.671604 6.139836 2.757998 2.414660 2.476594 14 C 3.356449 4.910920 2.959327 1.379109 1.913843 15 C 3.719606 3.692178 2.415592 2.485936 2.958727 16 C 3.617392 2.337394 3.602872 2.807101 3.190017 17 C 4.738890 1.344659 3.989001 4.125412 4.396513 18 C 5.668805 2.401973 3.558835 5.043786 5.341351 19 C 5.855134 3.583250 2.339831 4.857236 5.125973 20 C 5.129992 4.058381 1.353589 3.791088 4.065824 21 C 2.869490 4.873948 3.238078 2.400673 3.214678 22 C 1.743796 5.046199 4.663081 2.908967 3.875480 23 C 1.714973 6.074557 7.058684 4.514517 5.441476 24 C 2.543197 6.207367 6.650032 4.946313 5.920634 25 C 3.989226 7.224338 7.696182 6.400937 7.377636 26 C 4.705718 8.069603 9.029729 7.372709 8.335915 27 C 6.079579 9.155654 10.069461 8.703351 9.673026 28 C 6.767552 9.481085 9.958114 9.170647 10.148245 29 C 6.299401 8.780273 8.772664 8.418611 9.386680 30 C 4.984025 7.642174 7.563623 7.034942 8.002479 31 C 8.197098 10.737732 11.212644 10.596721 11.574188 32 H 7.352505 6.861569 5.487318 4.584282 3.633414 33 H 7.406580 7.252935 2.737787 4.923496 4.573515 34 H 3.017524 2.587201 4.482396 2.439860 2.839245 35 H 6.318696 2.661283 4.490188 6.026260 6.368498 36 H 3.733917 5.619424 3.028659 3.327179 4.060496 37 H 2.444672 6.689657 8.095875 5.282419 6.154271 38 H 4.431537 8.052864 9.368646 7.234302 8.165367 39 H 6.775477 9.897110 11.082225 9.497780 10.454940 40 H 7.123144 9.273714 8.912968 9.030775 9.980940 41 H 4.918532 7.250788 6.642225 6.581256 7.521404 42 H 5.267620 6.497761 2.223954 3.351853 3.512671 43 H 4.666557 6.967008 3.798614 2.601256 2.690525 6 7 8 9 10 6 N 0.000000 7 N 2.247643 0.000000 8 N 2.184398 1.354971 0.000000 9 N 8.197853 6.630607 6.149523 0.000000 10 N 15.698862 14.237212 13.664885 7.611654 0.000000 11 C 1.353762 1.319045 2.091552 7.830983 15.431856 12 C 1.321310 2.197952 1.339571 7.200846 14.602595 13 C 3.608950 2.433224 1.453659 4.892140 12.323469 14 C 4.483227 2.890341 2.442508 3.774887 11.368280 15 C 4.964630 3.795787 3.315013 3.604473 10.972135 16 C 5.587197 4.289599 4.231717 4.025043 11.129333 17 C 6.168245 5.235775 5.155978 4.839399 11.392227 18 C 6.432122 5.899154 5.522160 5.127072 11.275719 19 C 5.688559 5.399726 4.754741 5.073305 11.464216 20 C 4.802696 4.315989 3.553914 4.522436 11.463405 21 C 5.793050 4.353281 3.768816 2.409267 9.945541 22 C 7.090729 5.402213 5.044674 1.299106 8.870259 23 C 9.187343 7.247444 7.169139 2.303189 7.766199 24 C 9.310139 7.570346 7.251732 1.377645 6.860296 25 C 10.641178 8.983531 8.579103 2.458610 5.385852 26 C 11.817379 10.044918 9.751946 3.743078 4.826369 27 C 13.052292 11.344943 10.983721 4.878457 3.505802 28 C 13.232909 11.694392 11.182727 5.072186 2.591192 29 C 12.202531 10.805719 10.184457 4.219940 3.506297 30 C 10.875420 9.433764 8.845776 2.835783 4.827472 31 C 14.591921 13.098964 12.550630 6.472178 1.157503 32 H 2.150501 2.100000 3.132929 8.589283 16.196377 33 H 2.149177 3.226982 2.128965 7.345703 14.520757 34 H 5.902350 4.280634 4.497544 4.102279 11.204121 35 H 7.464223 6.980660 6.605468 5.586188 11.056443 36 H 6.046531 4.896451 4.044332 2.566642 9.704435 37 H 10.040558 8.017415 8.055506 3.346266 7.734439 38 H 11.857325 9.960684 9.809559 4.102899 5.626879 39 H 13.960216 12.182568 11.890541 5.843222 3.488261 40 H 12.521693 11.278902 10.552357 4.848536 3.489158 41 H 10.100624 8.806535 8.111315 2.457394 5.644140 42 H 3.934437 3.309116 2.068714 4.954176 12.123181 43 H 4.151286 2.778105 2.083241 5.078982 12.379746 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481931 2.538618 0.000000 14 C 4.070904 3.611986 1.516201 0.000000 15 C 4.720407 4.144248 2.695951 1.567973 0.000000 16 C 5.116047 5.057290 3.898148 2.589647 1.478386 17 C 5.834103 5.739412 4.984120 3.819857 2.449513 18 C 6.396926 5.871661 5.300953 4.368248 2.816579 19 C 5.874232 4.961625 4.502990 3.884544 2.437642 20 C 4.942375 3.921851 3.176080 2.672425 1.468776 21 C 5.500300 4.800146 2.594296 1.467374 1.580403 22 C 6.623041 6.177019 3.871084 2.617129 2.687414 23 C 8.502991 8.397771 6.064555 4.789427 4.902354 24 C 8.808811 8.382786 6.024544 4.833291 4.740920 25 C 10.211202 9.655162 7.301253 6.185097 5.972881 26 C 11.292292 10.882371 8.499173 7.339235 7.181704 27 C 12.584943 12.072647 9.697071 8.585121 8.355280 28 C 12.902946 12.175580 9.859114 8.844147 8.507848 29 C 11.977570 11.100202 8.855030 7.920816 7.522753 30 C 10.613643 9.797171 7.528413 6.552840 6.197567 31 C 14.299405 13.510878 11.215554 10.236579 9.863254 32 H 1.080590 3.137185 4.464586 4.892146 5.500279 33 H 3.150952 1.079890 2.879945 4.054647 4.431589 34 H 5.195266 5.483789 4.174811 2.766756 2.218504 35 H 7.452819 6.918751 6.345324 5.377919 3.813664 36 H 5.973214 4.902649 2.750912 2.174917 2.208820 37 H 9.268270 9.315283 7.002002 5.728582 5.882038 38 H 11.217698 11.003630 8.618337 7.404136 7.350451 39 H 13.432665 13.013877 10.621056 9.482112 9.287582 40 H 12.407862 11.373649 9.223719 8.393269 7.924286 41 H 9.942418 8.981345 6.797602 5.919173 5.502439 42 H 4.148695 2.668265 1.085135 2.174765 2.907838 43 H 3.892967 3.180694 1.092715 2.117068 3.557991 16 17 18 19 20 16 C 0.000000 17 C 1.344242 0.000000 18 C 2.411867 1.446120 0.000000 19 C 2.772586 2.378446 1.349015 0.000000 20 C 2.436845 2.723951 2.345386 1.333452 0.000000 21 C 2.639059 3.743052 4.083591 3.662210 2.647658 22 C 3.118678 4.179612 4.711645 4.633992 3.879971 23 C 4.785218 5.670733 6.419913 6.697464 6.157661 24 C 4.862325 5.630613 6.080908 6.236910 5.774440 25 C 6.107671 6.702253 6.967013 7.141603 6.828333 26 C 7.155628 7.722379 8.097091 8.396311 8.118413 27 C 8.360619 8.826125 9.068329 9.362095 9.174740 28 C 8.658573 9.039121 9.059445 9.245620 9.130601 29 C 7.822786 8.191891 8.070795 8.128226 8.011301 30 C 6.521303 6.991426 6.966828 7.000753 6.782259 31 C 10.018071 10.326946 10.263950 10.451926 10.406183 32 H 5.663452 6.312486 7.000569 6.629650 5.798484 33 H 5.513590 6.103008 5.986220 4.899132 3.914249 34 H 1.081343 2.108000 3.394871 3.853762 3.427229 35 H 3.307614 2.181859 1.088658 2.160178 3.324084 36 H 3.477852 4.397158 4.403637 3.725744 2.718465 37 H 5.620977 6.456314 7.292641 7.671392 7.171075 38 H 7.190883 7.818286 8.374484 8.754639 8.426573 39 H 9.207842 9.665604 9.978519 10.339557 10.161574 40 H 8.326725 8.617688 8.319940 8.282346 8.231876 41 H 5.995492 6.454914 6.287397 6.171845 5.936957 42 H 4.304697 5.236452 5.258310 4.251757 2.951555 43 H 4.680527 5.870320 6.284364 5.535449 4.205992 21 22 23 24 25 21 C 0.000000 22 C 1.477276 0.000000 23 C 3.890026 2.424737 0.000000 24 C 3.615431 2.219636 1.365237 0.000000 25 C 4.864256 3.588321 2.539047 1.474582 0.000000 26 C 6.102796 4.727184 3.023635 2.507568 1.399434 27 C 7.283147 5.975519 4.406010 3.776839 2.419855 28 C 7.447312 6.306974 5.211389 4.269121 2.794660 29 C 6.478493 5.512633 4.953630 3.762258 2.420056 30 C 5.119995 4.128580 3.772884 2.484433 1.398621 31 C 8.822924 7.722911 6.621466 5.702799 4.228349 32 H 6.331529 7.342549 9.051010 9.478917 10.911772 33 H 5.010738 6.458513 8.787038 8.609250 9.785980 34 H 2.952484 3.073387 4.322244 4.697454 6.032269 35 H 4.930203 5.374308 6.847991 6.426037 7.132979 36 H 1.084758 2.125569 4.475314 3.907810 4.939670 37 H 4.931692 3.482983 1.079536 2.208842 2.944579 38 H 6.306977 4.852674 2.724102 2.737089 2.160560 39 H 8.228553 6.869501 5.064293 4.650165 3.402000 40 H 6.932025 6.144211 5.894672 4.629249 3.402381 41 H 4.457851 3.726133 4.039137 2.673902 2.143534 42 H 2.759996 4.148504 6.475229 6.206959 7.351293 43 H 3.058172 4.073774 6.035825 6.087697 7.361442 26 27 28 29 30 26 C 0.000000 27 C 1.383309 0.000000 28 C 2.406287 1.398506 0.000000 29 C 2.783501 2.421086 1.397460 0.000000 30 C 2.409028 2.783312 2.406134 1.384281 0.000000 31 C 3.716923 2.452483 1.433689 2.452542 3.717628 32 H 11.926294 13.247827 13.643807 12.776362 11.401933 33 H 11.074028 12.194354 12.174961 11.023278 9.775559 34 H 6.937871 8.214853 8.683290 7.987189 6.666968 35 H 8.198527 9.057013 8.980959 8.024386 7.046367 36 H 6.270530 7.329573 7.304675 6.205514 4.916378 37 H 2.911706 4.247284 5.289165 5.314864 4.316053 38 H 1.083656 2.128541 3.381996 3.867081 3.397521 39 H 2.144392 1.083718 2.155254 3.402920 3.867026 40 H 3.867347 3.403043 2.154157 1.083851 2.145717 41 H 3.387010 3.865783 3.390337 2.143752 1.082519 42 H 8.631669 9.739998 9.747423 8.640700 7.374716 43 H 8.487343 9.693194 9.917147 8.980456 7.666633 31 32 33 34 35 31 C 0.000000 32 H 15.054482 0.000000 33 H 13.461734 4.166386 0.000000 34 H 10.073608 5.609844 6.085687 0.000000 35 H 10.099828 8.022618 6.978847 4.187784 0.000000 36 H 8.618739 6.900874 4.882256 3.961493 5.184833 37 H 6.628453 9.737152 9.759676 5.032389 7.665552 38 H 4.579129 11.773078 11.295613 6.813513 8.526657 39 H 2.673621 14.052698 13.176600 8.982467 9.942195 40 H 2.673765 13.255176 11.196316 8.610348 8.218011 41 H 4.593552 10.782902 8.885361 6.287788 6.416735 42 H 11.049940 5.198660 2.576478 4.789668 6.249031 43 H 11.272569 4.796795 3.545870 4.768867 7.313961 36 37 38 39 40 36 H 0.000000 37 H 5.545774 0.000000 38 H 6.633879 2.243095 0.000000 39 H 8.333129 4.693641 2.450812 0.000000 40 H 6.514136 6.336672 4.950907 4.297945 0.000000 41 H 4.097729 4.789972 4.289928 4.949500 2.475362 42 H 2.495315 7.476740 8.881962 10.716866 8.887256 43 H 3.194642 6.906462 8.550970 10.577651 9.394766 41 42 43 41 H 0.000000 42 H 6.536356 0.000000 43 H 7.010504 1.774701 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): 0.3201996 0.0637630 0.0616379 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 2859.4017656584 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000633 0.000434 -0.000301 Rot= 1.000000 -0.000009 0.000002 0.000023 Ang= -0.00 deg. B after Tr= -0.000601 0.000386 -0.000270 Rot= 1.000000 -0.000008 0.000001 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 5. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2831 1701. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 2835 2049. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942982 A.U. after 6 cycles NFock= 6 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 0.000002155 -0.000001133 0.000002175 2 9 0.000007697 0.000007657 0.000001072 3 9 0.000008528 -0.000000748 -0.000003037 4 8 0.000001710 0.000006590 -0.000005512 5 1 0.000000666 0.000000309 0.000002667 6 7 0.000000933 0.000001344 0.000010736 7 7 -0.000001848 -0.000002165 0.000000404 8 7 0.000002309 -0.000000803 0.000008450 9 7 0.000002393 0.000002937 -0.000001942 10 7 -0.000011634 0.000020995 0.000043796 11 6 0.000002675 0.000001439 -0.000005109 12 6 -0.000001267 0.000004384 -0.000017163 13 6 0.000006848 0.000004363 -0.000003576 14 6 -0.000011372 -0.000022150 0.000006210 15 6 0.000009638 0.000014644 0.000003141 16 6 -0.000000757 0.000000395 -0.000001291 17 6 -0.000008111 -0.000012267 -0.000001107 18 6 0.000004960 0.000013417 0.000000529 19 6 0.000003218 -0.000000467 0.000002990 20 6 -0.000011196 -0.000010338 0.000001322 21 6 0.000004479 0.000008616 -0.000011682 22 6 -0.000004358 0.000000908 0.000001610 23 6 -0.000004729 -0.000004197 -0.000001499 24 6 -0.000000714 -0.000003521 0.000000516 25 6 -0.000000839 -0.000003652 -0.000001145 26 6 -0.000003661 -0.000003540 0.000002016 27 6 -0.000003503 -0.000005307 0.000001563 28 6 0.000002438 0.000005584 -0.000000468 29 6 0.000001412 0.000000615 -0.000002298 30 6 0.000001129 0.000007857 0.000003395 31 6 0.000008895 -0.000027085 -0.000047080 32 1 -0.000001018 -0.000000966 0.000002901 33 1 0.000002060 -0.000002724 0.000004206 34 1 0.000000772 0.000001947 0.000000010 35 1 -0.000000873 -0.000001992 -0.000001321 36 1 -0.000000300 -0.000003766 0.000004064 37 1 -0.000001659 0.000002890 -0.000000151 38 1 -0.000001393 0.000002308 -0.000000187 39 1 -0.000001157 0.000000235 -0.000001661 40 1 0.000000239 -0.000000883 -0.000000205 41 1 -0.000000674 -0.000001717 0.000001124 42 1 0.000000593 -0.000000774 0.000000524 43 1 -0.000004683 0.000000759 0.000001012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047080 RMS 0.000008248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050018 RMS 0.000003946 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 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 DE= 5.72D-09 DEPred=-1.89D-09 R=-3.02D+00 Trust test=-3.02D+00 RLast= 1.41D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00004 0.00206 0.00230 0.00368 0.00758 Eigenvalues --- 0.00958 0.01219 0.01528 0.01661 0.01834 Eigenvalues --- 0.01875 0.01935 0.02000 0.02007 0.02086 Eigenvalues --- 0.02121 0.02161 0.02170 0.02182 0.02208 Eigenvalues --- 0.02232 0.02234 0.02285 0.02323 0.02399 Eigenvalues --- 0.02494 0.02519 0.02587 0.02726 0.02762 Eigenvalues --- 0.03119 0.03623 0.03966 0.05175 0.05373 Eigenvalues --- 0.05571 0.05867 0.06155 0.06729 0.07111 Eigenvalues --- 0.07421 0.07882 0.09099 0.09639 0.12194 Eigenvalues --- 0.12778 0.13517 0.15495 0.15852 0.15919 Eigenvalues --- 0.15951 0.15993 0.16001 0.16016 0.16086 Eigenvalues --- 0.16444 0.17485 0.19114 0.20762 0.21392 Eigenvalues --- 0.21971 0.22168 0.22736 0.23025 0.23731 Eigenvalues --- 0.24038 0.24213 0.24253 0.24470 0.24990 Eigenvalues --- 0.25073 0.25714 0.26021 0.26489 0.28204 Eigenvalues --- 0.28673 0.29689 0.30641 0.31495 0.31918 Eigenvalues --- 0.32833 0.33475 0.34378 0.34968 0.35038 Eigenvalues --- 0.35140 0.35324 0.35378 0.35437 0.35481 Eigenvalues --- 0.35529 0.35577 0.35680 0.35890 0.35912 Eigenvalues --- 0.36027 0.36162 0.36350 0.41017 0.42405 Eigenvalues --- 0.42771 0.43122 0.43810 0.46097 0.46464 Eigenvalues --- 0.46700 0.47370 0.48097 0.48835 0.48988 Eigenvalues --- 0.50345 0.51113 0.51428 0.52932 0.53616 Eigenvalues --- 0.54532 0.55860 0.57004 0.59562 0.60750 Eigenvalues --- 0.64764 0.66079 1.29300 Eigenvalue 1 is 4.00D-05 Eigenvector: D88 D87 D86 D85 D79 1 0.47214 0.46982 0.44220 0.43988 -0.11482 D80 D75 D25 D24 D77 1 -0.11065 -0.10912 -0.10893 -0.10622 -0.10513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-2.15018970D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.00371 0.12785 0.86844 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00039180 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 0.00001 -0.00000 0.00001 3.29531 R2 3.24083 -0.00000 -0.00000 -0.00000 -0.00000 3.24083 R3 2.54104 -0.00001 -0.00003 0.00001 -0.00002 2.54102 R4 2.55791 0.00001 0.00003 -0.00001 0.00002 2.55794 R5 1.85483 -0.00000 0.00000 -0.00000 0.00000 1.85483 R6 2.60614 -0.00001 -0.00004 0.00000 -0.00004 2.60610 R7 2.55824 0.00000 -0.00000 0.00000 -0.00000 2.55824 R8 2.49691 -0.00001 -0.00002 0.00000 -0.00002 2.49690 R9 2.56052 0.00000 0.00000 0.00000 0.00001 2.56053 R10 2.49263 0.00000 0.00000 -0.00000 0.00000 2.49263 R11 2.53142 0.00001 0.00002 -0.00000 0.00002 2.53144 R12 2.74702 -0.00000 -0.00001 0.00000 -0.00001 2.74701 R13 2.45495 0.00000 -0.00001 0.00000 -0.00000 2.45495 R14 2.60337 0.00001 0.00001 0.00000 0.00001 2.60338 R15 2.18736 0.00005 0.00004 0.00000 0.00004 2.18740 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04070 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86520 0.00000 0.00003 -0.00000 0.00003 2.86524 R19 2.05061 0.00000 -0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 -0.00000 -0.00001 -0.00000 -0.00001 2.06492 R21 2.96304 -0.00000 0.00003 -0.00000 0.00002 2.96306 R22 2.77294 -0.00000 -0.00000 -0.00000 -0.00000 2.77293 R23 2.79374 0.00000 0.00002 0.00000 0.00002 2.79377 R24 2.77558 -0.00001 -0.00003 0.00000 -0.00003 2.77556 R25 2.98653 -0.00000 -0.00005 0.00000 -0.00005 2.98648 R26 2.54025 -0.00000 -0.00001 0.00000 -0.00001 2.54024 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73277 0.00001 0.00004 0.00000 0.00004 2.73281 R29 2.54927 -0.00000 -0.00002 0.00000 -0.00001 2.54925 R30 2.05727 -0.00000 -0.00000 0.00000 -0.00000 2.05726 R31 2.51986 -0.00000 -0.00001 -0.00000 -0.00001 2.51985 R32 2.79165 0.00001 0.00003 -0.00000 0.00003 2.79168 R33 2.04990 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04003 -0.00000 -0.00001 0.00000 -0.00001 2.04002 R36 2.78656 0.00000 0.00000 -0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00001 0.00000 0.00001 2.64455 R38 2.64301 0.00001 0.00001 0.00000 0.00001 2.64302 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 -0.00001 -0.00000 -0.00001 2.04781 R41 2.64279 0.00000 0.00001 0.00000 0.00001 2.64280 R42 2.04793 -0.00000 -0.00000 0.00000 -0.00000 2.04793 R43 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70928 -0.00000 -0.00002 0.00000 -0.00001 2.70927 R45 2.61591 -0.00000 -0.00001 -0.00000 -0.00001 2.61590 R46 2.04818 -0.00000 -0.00000 0.00000 -0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86979 -0.00000 0.00001 -0.00000 0.00001 1.86980 A3 1.79677 0.00000 0.00001 0.00000 0.00001 1.79679 A4 1.79616 -0.00000 0.00000 0.00000 0.00000 1.79616 A5 1.90787 -0.00000 -0.00001 0.00000 -0.00001 1.90786 A6 2.09494 -0.00000 -0.00002 0.00000 -0.00002 2.09492 A7 2.28026 0.00000 0.00003 -0.00000 0.00002 2.28028 A8 1.95487 -0.00000 -0.00001 -0.00000 -0.00001 1.95486 A9 1.99789 -0.00000 -0.00000 -0.00000 -0.00001 1.99789 A10 2.15938 0.00000 0.00003 -0.00000 0.00003 2.15941 A11 2.12592 -0.00000 -0.00003 0.00000 -0.00002 2.12589 A12 1.92604 -0.00000 0.00000 -0.00000 0.00000 1.92604 A13 2.21197 0.00000 0.00003 -0.00000 0.00003 2.21201 A14 2.14516 -0.00000 -0.00004 0.00000 -0.00003 2.14513 A15 1.93104 -0.00000 0.00001 0.00000 0.00001 1.93105 A16 1.88964 0.00000 0.00001 -0.00000 0.00001 1.88965 A17 1.90190 0.00000 0.00001 -0.00000 0.00001 1.90190 A18 1.96151 0.00000 0.00000 -0.00000 0.00000 1.96151 A19 1.87391 -0.00000 -0.00003 0.00000 -0.00003 1.87388 A20 1.90506 0.00000 0.00001 -0.00000 0.00000 1.90506 A21 1.97111 0.00000 0.00002 0.00001 0.00003 1.97114 A22 2.00500 0.00000 0.00005 -0.00000 0.00004 2.00504 A23 2.00648 0.00000 0.00007 -0.00000 0.00006 2.00655 A24 2.12710 -0.00001 -0.00006 0.00000 -0.00006 2.12704 A25 2.10833 -0.00000 -0.00006 -0.00001 -0.00007 2.10826 A26 2.03174 -0.00000 -0.00002 0.00000 -0.00002 2.03172 A27 2.15127 0.00000 0.00002 -0.00000 0.00002 2.15129 A28 1.94694 -0.00000 -0.00002 0.00000 -0.00002 1.94692 A29 2.08083 -0.00000 -0.00006 -0.00000 -0.00007 2.08076 A30 2.10284 0.00000 0.00009 0.00000 0.00010 2.10294 A31 2.10027 -0.00000 0.00000 -0.00000 0.00000 2.10027 A32 2.08294 -0.00000 -0.00002 -0.00000 -0.00002 2.08293 A33 2.09988 0.00000 0.00001 0.00000 0.00001 2.09989 A34 2.10747 0.00000 0.00003 -0.00000 0.00003 2.10750 A35 2.07243 -0.00000 -0.00003 0.00000 -0.00002 2.07241 A36 2.08696 -0.00000 -0.00000 0.00000 -0.00000 2.08696 A37 2.03474 -0.00000 -0.00002 -0.00000 -0.00002 2.03471 A38 2.06160 -0.00000 -0.00004 0.00001 -0.00003 2.06156 A39 2.17198 0.00001 0.00006 -0.00000 0.00006 2.17204 A40 2.12813 -0.00000 0.00001 0.00000 0.00002 2.12815 A41 2.05347 -0.00000 0.00001 0.00000 0.00001 2.05348 A42 2.11356 0.00000 -0.00001 0.00000 -0.00001 2.11354 A43 2.10865 0.00000 0.00000 -0.00000 -0.00000 2.10865 A44 2.18932 -0.00000 -0.00003 0.00000 -0.00003 2.18929 A45 2.02627 0.00000 0.00004 -0.00001 0.00003 2.02630 A46 2.14651 0.00000 -0.00004 -0.00001 -0.00005 2.14647 A47 1.92976 -0.00000 0.00007 0.00000 0.00007 1.92983 A48 1.94081 -0.00000 -0.00003 0.00001 -0.00002 1.94079 A49 1.98896 -0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19491 -0.00000 -0.00002 -0.00000 -0.00002 2.19489 A51 2.09904 0.00000 0.00001 0.00000 0.00002 2.09905 A52 1.93382 -0.00000 -0.00000 -0.00000 -0.00000 1.93382 A53 2.10018 0.00000 0.00003 -0.00000 0.00002 2.10020 A54 2.24916 -0.00000 -0.00002 0.00000 -0.00002 2.24914 A55 1.99344 0.00000 0.00000 0.00000 0.00001 1.99344 A56 2.07771 0.00000 0.00000 0.00000 0.00000 2.07771 A57 2.21204 -0.00000 -0.00001 -0.00000 -0.00001 2.21203 A58 2.12019 -0.00000 -0.00000 -0.00000 -0.00000 2.12019 A59 2.08866 0.00000 -0.00000 0.00000 -0.00000 2.08866 A60 2.07433 0.00000 0.00000 0.00000 0.00001 2.07433 A61 2.10874 -0.00000 -0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 0.00000 0.00000 0.00000 0.00000 2.10157 A63 2.07288 0.00000 0.00000 -0.00000 0.00000 2.07288 A64 2.09031 -0.00000 -0.00001 -0.00000 -0.00001 2.09030 A65 2.09876 0.00000 0.00001 -0.00000 0.00000 2.09876 A66 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A67 2.09398 0.00000 0.00001 0.00000 0.00001 2.09399 A68 2.09392 -0.00000 -0.00002 0.00000 -0.00002 2.09391 A69 2.09528 0.00000 0.00000 -0.00000 0.00000 2.09528 A70 2.09018 -0.00000 -0.00001 -0.00000 -0.00001 2.09018 A71 2.09368 0.00000 0.00000 0.00000 0.00000 2.09369 A72 2.09932 0.00000 0.00000 -0.00000 0.00000 2.09932 A73 2.10883 -0.00000 -0.00000 -0.00000 -0.00000 2.10883 A74 2.07646 -0.00000 -0.00001 0.00000 -0.00001 2.07645 A75 2.09790 0.00000 0.00001 -0.00000 0.00001 2.09791 A76 3.14149 0.00001 0.00007 0.00000 0.00007 3.14156 A77 3.14182 0.00000 0.00002 -0.00000 0.00002 3.14184 D1 0.00917 0.00000 0.00003 0.00000 0.00003 0.00920 D2 3.12521 0.00000 -0.00003 0.00000 -0.00003 3.12518 D3 -0.00782 -0.00000 -0.00001 -0.00000 -0.00002 -0.00784 D4 3.14000 -0.00000 0.00002 0.00000 0.00002 3.14002 D5 -0.81344 0.00000 0.00019 0.00001 0.00020 -0.81324 D6 1.73337 -0.00000 0.00017 0.00002 0.00019 1.73356 D7 2.95435 0.00000 0.00018 0.00002 0.00020 2.95455 D8 -0.00819 -0.00000 -0.00000 -0.00000 -0.00001 -0.00820 D9 3.13400 -0.00000 -0.00002 0.00000 -0.00001 3.13399 D10 0.00768 0.00000 0.00001 0.00000 0.00001 0.00769 D11 -3.13182 -0.00000 -0.00004 -0.00000 -0.00005 -3.13187 D12 -0.00011 0.00000 0.00001 0.00000 0.00002 -0.00009 D13 3.12656 -0.00000 -0.00006 0.00000 -0.00006 3.12650 D14 0.00525 -0.00000 -0.00001 -0.00000 -0.00001 0.00525 D15 -3.13693 0.00000 0.00001 -0.00000 0.00000 -3.13693 D16 -0.00504 -0.00000 -0.00002 -0.00000 -0.00002 -0.00506 D17 3.13455 0.00000 0.00004 0.00000 0.00004 3.13459 D18 -3.12960 0.00000 0.00007 -0.00001 0.00006 -3.12954 D19 0.00999 0.00000 0.00013 -0.00000 0.00013 0.01012 D20 -0.87097 0.00000 -0.00002 -0.00001 -0.00003 -0.87100 D21 -3.02763 0.00000 -0.00003 -0.00001 -0.00004 -3.02768 D22 1.18547 -0.00000 -0.00005 -0.00000 -0.00006 1.18541 D23 2.25206 -0.00000 -0.00012 -0.00001 -0.00012 2.25193 D24 0.09540 0.00000 -0.00013 -0.00001 -0.00014 0.09526 D25 -1.97469 -0.00000 -0.00015 -0.00000 -0.00015 -1.97484 D26 -0.00783 -0.00000 -0.00004 0.00000 -0.00004 -0.00786 D27 -3.12541 -0.00000 0.00002 0.00000 0.00002 -3.12539 D28 0.00159 -0.00000 0.00003 -0.00000 0.00002 0.00161 D29 -3.14060 0.00000 0.00002 -0.00001 0.00001 -3.14060 D30 1.15011 -0.00000 -0.00012 -0.00001 -0.00013 1.14998 D31 -1.34973 -0.00000 -0.00015 -0.00001 -0.00016 -1.34989 D32 -2.65838 0.00000 -0.00006 -0.00001 -0.00007 -2.65845 D33 -3.01844 -0.00000 -0.00010 -0.00001 -0.00011 -3.01855 D34 0.76490 -0.00000 -0.00013 -0.00001 -0.00014 0.76476 D35 -0.54374 0.00000 -0.00004 -0.00001 -0.00005 -0.54380 D36 -0.92337 -0.00000 -0.00011 -0.00001 -0.00012 -0.92350 D37 2.85997 -0.00000 -0.00014 -0.00002 -0.00016 2.85981 D38 1.55132 0.00000 -0.00005 -0.00002 -0.00007 1.55126 D39 -0.03828 0.00000 0.00012 0.00000 0.00012 -0.03816 D40 -2.56386 0.00000 0.00016 0.00000 0.00017 -2.56369 D41 2.45020 0.00000 0.00014 0.00001 0.00015 2.45035 D42 -0.07537 0.00000 0.00018 0.00001 0.00019 -0.07518 D43 0.10056 -0.00000 -0.00005 -0.00001 -0.00006 0.10051 D44 2.67390 -0.00000 -0.00010 -0.00000 -0.00010 2.67379 D45 -2.36160 -0.00000 -0.00010 -0.00000 -0.00010 -2.36171 D46 0.21173 -0.00000 -0.00015 -0.00000 -0.00015 0.21158 D47 -2.85271 0.00000 -0.00003 -0.00001 -0.00004 -2.85275 D48 0.30330 0.00000 -0.00000 -0.00001 -0.00001 0.30328 D49 -0.25735 -0.00000 -0.00005 -0.00001 -0.00006 -0.25741 D50 2.89866 -0.00000 -0.00002 -0.00001 -0.00004 2.89862 D51 2.32170 0.00000 -0.00001 -0.00001 -0.00002 2.32168 D52 -0.80548 0.00000 0.00002 -0.00001 0.00001 -0.80547 D53 0.03059 0.00000 0.00010 0.00001 0.00011 0.03070 D54 3.04224 0.00000 0.00005 0.00001 0.00006 3.04230 D55 -2.52097 0.00000 0.00014 0.00001 0.00015 -2.52081 D56 0.49068 0.00000 0.00009 0.00001 0.00010 0.49078 D57 1.19120 0.00000 0.00016 0.00001 0.00017 1.19137 D58 -2.08033 0.00000 0.00011 0.00001 0.00011 -2.08022 D59 -0.21491 0.00000 0.00003 -0.00000 0.00003 -0.21488 D60 -2.56673 0.00000 0.00003 -0.00001 0.00002 -2.56671 D61 2.31332 0.00000 0.00003 -0.00000 0.00003 2.31336 D62 -0.03850 0.00000 0.00003 -0.00001 0.00002 -0.03848 D63 3.13312 -0.00000 0.00001 -0.00000 0.00001 3.13313 D64 -0.20403 0.00000 0.00002 0.00001 0.00002 -0.20400 D65 -0.02303 0.00000 -0.00001 -0.00000 -0.00002 -0.02304 D66 2.92301 0.00000 -0.00001 0.00001 -0.00000 2.92300 D67 -2.84901 0.00000 -0.00001 0.00001 0.00000 -2.84901 D68 0.46870 -0.00000 -0.00002 0.00001 -0.00001 0.46868 D69 0.48421 -0.00000 -0.00002 0.00000 -0.00002 0.48420 D70 -2.48126 -0.00000 -0.00003 -0.00000 -0.00003 -2.48130 D71 -0.25707 0.00000 0.00005 -0.00000 0.00005 -0.25702 D72 2.69603 0.00000 0.00006 0.00000 0.00006 2.69609 D73 2.76716 -0.00000 -0.00015 -0.00001 -0.00015 2.76701 D74 -0.23999 -0.00000 -0.00010 0.00000 -0.00010 -0.24008 D75 -0.09152 0.00000 0.00041 -0.00001 0.00039 -0.09112 D76 3.02304 -0.00000 0.00034 -0.00001 0.00033 3.02337 D77 1.24748 0.00000 0.00040 -0.00002 0.00038 1.24786 D78 -1.92115 0.00000 0.00033 -0.00002 0.00031 -1.92084 D79 -2.68815 0.00000 0.00044 -0.00001 0.00043 -2.68773 D80 0.42640 0.00000 0.00037 -0.00001 0.00036 0.42676 D81 0.00534 0.00000 -0.00001 0.00001 -0.00000 0.00534 D82 -3.13560 0.00000 0.00001 0.00001 0.00002 -3.13558 D83 3.14003 0.00000 -0.00004 -0.00000 -0.00004 3.13999 D84 -0.00091 -0.00000 -0.00003 0.00000 -0.00003 -0.00093 D85 -3.14128 -0.00000 -0.00057 0.00000 -0.00057 3.14133 D86 0.00029 -0.00000 -0.00056 -0.00001 -0.00056 -0.00027 D87 -0.00037 -0.00000 -0.00058 -0.00000 -0.00059 -0.00096 D88 3.14120 0.00000 -0.00057 -0.00001 -0.00058 3.14062 D89 -3.14147 0.00000 -0.00002 -0.00001 -0.00002 -3.14150 D90 0.00033 -0.00000 -0.00006 -0.00001 -0.00007 0.00026 D91 0.00014 -0.00000 -0.00003 0.00000 -0.00003 0.00011 D92 -3.14125 -0.00000 -0.00007 0.00000 -0.00007 -3.14132 D93 -3.14146 -0.00000 0.00001 0.00001 0.00002 -3.14144 D94 0.00007 -0.00000 0.00001 0.00000 0.00002 0.00009 D95 0.00011 0.00000 0.00002 0.00000 0.00002 0.00014 D96 -3.14154 0.00000 0.00003 -0.00001 0.00002 -3.14152 D97 -0.00025 0.00000 0.00002 -0.00000 0.00002 -0.00023 D98 3.14150 -0.00000 -0.00001 -0.00000 -0.00001 3.14149 D99 3.14114 0.00000 0.00006 -0.00000 0.00006 3.14120 D100 -0.00030 0.00000 0.00003 -0.00000 0.00003 -0.00027 D101 0.00011 -0.00000 0.00000 0.00000 0.00001 0.00011 D102 -3.14127 -0.00000 -0.00001 0.00001 -0.00001 -3.14127 D103 3.14155 0.00000 0.00003 -0.00000 0.00003 3.14158 D104 0.00017 0.00000 0.00001 0.00000 0.00002 0.00019 D105 0.00014 0.00000 -0.00001 0.00000 -0.00001 0.00013 D106 3.14159 -0.00000 -0.00002 0.00000 -0.00001 3.14158 D107 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D108 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00025 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 -0.00000 -0.00001 0.00000 -0.00000 3.14140 D111 3.14149 0.00000 0.00000 -0.00001 -0.00000 3.14148 D112 -0.00004 0.00000 -0.00000 0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000050 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.001847 0.000006 NO RMS Displacement 0.000392 0.000004 NO Predicted change in Energy=-7.969015D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732987 5.276211 7.319064 2 9 0 -1.124202 7.878486 3.771815 3 9 0 3.834191 9.718462 3.960939 4 8 0 3.139115 5.677423 4.877598 5 1 0 3.376289 5.429709 3.957925 6 7 0 5.318608 7.406509 0.969541 7 7 0 4.495061 6.001965 2.519027 8 7 0 4.997050 7.113076 3.110122 9 7 0 2.016972 7.547534 8.471807 10 7 0 -0.448171 9.374185 15.437704 11 6 0 4.708228 6.228161 1.237124 12 6 0 5.478267 7.936401 2.169356 13 6 0 4.934063 7.260058 4.554955 14 6 0 3.530427 6.987292 5.059257 15 6 0 2.380825 8.044526 4.920506 16 6 0 1.044597 7.520303 4.566462 17 6 0 0.090879 8.347880 4.105467 18 6 0 0.283507 9.778408 4.193814 19 6 0 1.558983 10.217559 4.182603 20 6 0 2.589633 9.395883 4.384323 21 6 0 3.039598 7.615141 6.291360 22 6 0 2.290489 6.927903 7.363242 23 6 0 1.090002 5.482129 8.895546 24 6 0 1.333201 6.743664 9.357343 25 6 0 0.942603 7.293535 10.668628 26 6 0 0.246751 6.522386 11.606468 27 6 0 -0.113075 7.052075 12.832637 28 6 0 0.221083 8.374175 13.142833 29 6 0 0.915956 9.154810 12.215116 30 6 0 1.270654 8.614363 10.991054 31 6 0 -0.149307 8.927528 14.412502 32 1 0 4.413360 5.519020 0.476963 33 1 0 5.925116 8.892281 2.399092 34 1 0 0.837672 6.466723 4.694727 35 1 0 -0.579281 10.398651 4.430602 36 1 0 3.646668 8.420290 6.691231 37 1 0 0.580406 4.667288 9.387215 38 1 0 -0.020043 5.496101 11.383169 39 1 0 -0.651926 6.446589 13.551988 40 1 0 1.174770 10.179414 12.455810 41 1 0 1.808842 9.212670 10.267020 42 1 0 5.278752 8.256667 4.810838 43 1 0 5.595398 6.522564 5.016208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245793 0.000000 3 F 5.951946 5.292159 0.000000 4 O 2.845861 4.923749 4.201595 0.000000 5 H 3.744497 5.126945 4.313130 0.981535 0.000000 6 N 7.596795 7.041683 4.061660 4.797170 4.075633 7 N 5.585349 6.055322 4.040818 2.739849 1.910381 8 N 5.634125 6.204306 2.977275 2.938876 2.485832 9 N 2.562884 5.662723 5.325706 4.204148 5.167984 10 N 9.352174 11.780794 12.254521 11.749490 12.726772 11 C 6.837270 6.570043 4.512794 4.002309 3.132786 12 C 6.900958 6.794396 3.014713 4.231925 3.728378 13 C 4.671492 6.139897 2.757957 2.414678 2.476547 14 C 3.356385 4.910937 2.959369 1.379088 1.913833 15 C 3.719724 3.692191 2.415596 2.485965 2.958847 16 C 3.617548 2.337402 3.602832 2.807138 3.190249 17 C 4.739080 1.344648 3.988956 4.125442 4.396750 18 C 5.669036 2.401964 3.558818 5.043822 5.341548 19 C 5.855304 3.583224 2.339830 4.857229 5.126069 20 C 5.130131 4.058353 1.353601 3.791068 4.065855 21 C 2.869495 4.873878 3.238241 2.400704 3.214715 22 C 1.743802 5.045996 4.663251 2.909002 3.875530 23 C 1.714972 6.074360 7.058856 4.514523 5.441503 24 C 2.543192 6.206833 6.650230 4.946343 5.920675 25 C 3.989221 7.223564 7.696405 6.400978 7.377683 26 C 4.705707 8.068476 9.029881 7.372749 8.335956 27 C 6.079566 9.154443 10.069635 8.703394 9.673068 28 C 6.767535 9.480057 9.958355 9.170687 10.148288 29 C 6.299396 8.779555 8.772983 8.418660 9.386736 30 C 4.984026 7.641614 7.563945 7.034992 8.002538 31 C 8.197073 10.736626 11.212894 10.596759 11.574227 32 H 7.352394 6.862049 5.487152 4.584144 3.633261 33 H 7.406487 7.252933 2.737501 4.923425 4.573390 34 H 3.017624 2.587236 4.482341 2.439893 2.839516 35 H 6.318955 2.661235 4.490209 6.026299 6.368700 36 H 3.733843 5.619408 3.029012 3.327191 4.060498 37 H 2.444684 6.689559 8.096046 5.282425 6.154303 38 H 4.431525 8.051561 9.368722 7.234336 8.165398 39 H 6.775466 9.895714 11.082356 9.497824 10.454980 40 H 7.123143 9.273150 8.913351 9.030829 9.981004 41 H 4.918528 7.250551 6.642629 6.581298 7.521461 42 H 5.267520 6.497723 2.223945 3.351866 3.512623 43 H 4.666343 6.967069 3.798579 2.601308 2.690491 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197846 6.630633 6.149575 0.000000 10 N 15.698893 14.237262 13.665003 7.611656 0.000000 11 C 1.353761 1.319045 2.091558 7.830979 15.431863 12 C 1.321300 2.197955 1.339581 7.200879 14.602703 13 C 3.608950 2.433213 1.453655 4.892217 12.323644 14 C 4.483203 2.890356 2.442525 3.774906 11.368319 15 C 4.964651 3.795939 3.315074 3.604321 10.971904 16 C 5.587304 4.289877 4.231861 4.024671 11.128753 17 C 6.168416 5.236118 5.156157 4.838937 11.391378 18 C 6.432269 5.899460 5.522306 5.126688 11.274920 19 C 5.688633 5.399932 4.754821 5.073071 11.463736 20 C 4.802671 4.316094 3.553934 4.522373 11.463243 21 C 5.793028 4.353298 3.768814 2.409291 9.945571 22 C 7.090697 5.402214 5.044679 1.299104 8.870259 23 C 9.187269 7.247390 7.169110 2.303199 7.766203 24 C 9.310105 7.570340 7.251760 1.377652 6.860300 25 C 10.641169 8.983547 8.579167 2.458619 5.385856 26 C 11.817344 10.044927 9.752032 3.743088 4.826391 27 C 13.052274 11.344964 10.983824 4.878465 3.505832 28 C 13.232921 11.694423 11.182822 5.072183 2.591207 29 C 12.202576 10.805765 10.184542 4.219945 3.506286 30 C 10.875457 9.433804 8.845844 2.835792 4.827462 31 C 14.591943 13.099000 12.550737 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589241 16.196313 33 H 2.149183 3.226976 2.128954 7.345734 14.520897 34 H 5.902456 4.280907 4.497684 4.101858 11.203495 35 H 7.464379 6.980969 6.605614 5.585762 11.055452 36 H 6.046559 4.896463 4.044339 2.566722 9.704556 37 H 10.040475 8.017350 8.055465 3.346268 7.734420 38 H 11.857255 9.960676 9.809644 4.102906 5.626907 39 H 13.960182 12.182586 11.890655 5.843230 3.488303 40 H 12.521772 11.278966 10.552446 4.848544 3.489130 41 H 10.100683 8.806577 8.111359 2.457395 5.644127 42 H 3.934453 3.309116 2.068717 4.954268 12.123398 43 H 4.151324 2.778071 2.083239 5.079060 12.379985 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070896 3.611982 1.516217 0.000000 15 C 4.720518 4.144232 2.695930 1.567986 0.000000 16 C 5.116280 5.057340 3.898180 2.589653 1.478399 17 C 5.834424 5.739493 4.984157 3.819870 2.449524 18 C 6.397220 5.871708 5.300960 4.368273 2.816589 19 C 5.874426 4.961615 4.502956 3.884551 2.437621 20 C 4.942446 3.921782 3.176037 2.672440 1.468761 21 C 5.500303 4.800128 2.594259 1.467373 1.580378 22 C 6.623022 6.177010 3.871083 2.617121 2.687372 23 C 8.502914 8.397735 6.064533 4.789395 4.902351 24 C 8.808774 8.382801 6.024599 4.833291 4.740810 25 C 10.211181 9.655214 7.301361 6.185116 5.972720 26 C 11.292238 10.882430 8.499346 7.339253 7.181453 27 C 12.584900 12.072725 9.697261 8.585146 8.355017 28 C 12.902936 12.175665 9.859264 8.844174 8.507633 29 C 11.977600 11.100292 8.855130 7.920853 7.522626 30 C 10.613671 9.797244 7.528484 6.552873 6.197479 31 C 14.299399 13.510978 11.215718 10.236608 9.863024 32 H 1.080589 3.137188 4.464567 4.892117 5.500404 33 H 3.150956 1.079889 2.879946 4.054627 4.431503 34 H 5.195491 5.483846 4.174845 2.766732 2.218504 35 H 7.453123 6.918800 6.345328 5.377944 3.813678 36 H 5.973242 4.902678 2.750854 2.174933 2.208851 37 H 9.268184 9.315237 7.001966 5.728549 5.882069 38 H 11.217606 11.003673 8.618539 7.404144 7.350146 39 H 13.432603 13.013958 10.621280 9.482137 9.287274 40 H 12.407926 11.373756 9.223797 8.393316 7.924211 41 H 9.942472 8.981409 6.797601 5.919203 5.502449 42 H 4.148706 2.668296 1.085134 2.174779 2.907750 43 H 3.892970 3.180758 1.092710 2.117056 3.557949 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411880 1.446140 0.000000 19 C 2.772567 2.378440 1.349007 0.000000 20 C 2.436824 2.723939 2.345387 1.333447 0.000000 21 C 2.638996 3.742991 4.083561 3.662193 2.647697 22 C 3.118520 4.179440 4.711543 4.633940 3.879996 23 C 4.785101 5.670595 6.419871 6.697468 6.157718 24 C 4.861995 5.630193 6.080589 6.236734 5.774410 25 C 6.107230 6.701654 6.966507 7.141314 6.828254 26 C 7.155004 7.721512 8.096325 8.395834 8.118217 27 C 8.359969 8.825203 9.067493 9.361578 9.174534 28 C 8.658026 9.038343 9.058737 9.245202 9.130466 29 C 7.822408 8.191355 8.070325 8.127987 8.011281 30 C 6.521000 6.991008 6.966486 7.000598 6.782283 31 C 10.017494 10.326115 10.263182 10.451472 10.406032 32 H 5.663718 6.312870 7.000932 6.629894 5.798578 33 H 5.513555 6.102984 5.986151 4.899019 3.914104 34 H 1.081342 2.108004 3.394889 3.853742 3.427200 35 H 3.307616 2.181854 1.088657 2.160202 3.324110 36 H 3.477843 4.397164 4.403684 3.725831 2.718626 37 H 5.620928 6.456258 7.292676 7.671447 7.171160 38 H 7.190156 7.817282 8.373597 8.754064 8.426301 39 H 9.207102 9.664545 9.977548 10.338941 10.161304 40 H 8.326441 8.617283 8.319600 8.282212 8.231929 41 H 5.995377 6.454766 6.287332 6.171901 5.937114 42 H 4.304651 5.236401 5.258221 4.251641 2.951455 43 H 4.680549 5.870345 6.284348 5.535388 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615455 2.219636 1.365237 0.000000 25 C 4.864288 3.588323 2.539042 1.474583 0.000000 26 C 6.102826 4.727184 3.023624 2.507569 1.399437 27 C 7.283179 5.975518 4.405997 3.776837 2.419854 28 C 7.447339 6.306966 5.211372 4.269111 2.794649 29 C 6.478528 5.512634 4.953627 3.762258 2.420057 30 C 5.120032 4.128586 3.772887 2.484439 1.398629 31 C 8.822949 7.722899 6.621439 5.702782 4.228332 32 H 6.331520 7.342504 9.050890 9.478833 10.911695 33 H 5.010694 6.458490 8.787001 8.609269 9.786044 34 H 2.952385 3.073164 4.322034 4.697045 6.031760 35 H 4.930176 5.374202 6.847950 6.425674 7.132380 36 H 1.084756 2.125568 4.475303 3.907859 4.939760 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307000 4.852672 2.724089 2.737088 2.160561 39 H 8.228583 6.869501 5.064281 4.650164 3.402000 40 H 6.932065 6.144217 5.894671 4.629253 3.402384 41 H 4.457885 3.726134 4.039135 2.673900 2.143534 42 H 2.759947 4.148505 6.475224 6.207033 7.351429 43 H 3.058078 4.073732 6.035757 6.087746 7.361572 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421101 1.397462 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452470 1.433683 2.452539 3.717616 32 H 11.926158 13.247700 13.643730 12.776346 11.401923 33 H 11.074115 12.194465 12.175074 11.023381 9.775636 34 H 6.937179 8.214143 8.682687 7.986751 6.666601 35 H 8.197610 9.055998 8.980092 8.023810 7.045954 36 H 6.270648 7.329703 7.304788 6.205611 4.916460 37 H 2.911665 4.247241 5.289120 5.314834 4.316033 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155259 3.402931 3.867033 40 H 3.867358 3.403056 2.154161 1.083851 2.145714 41 H 3.387016 3.865789 3.390333 2.143751 1.082517 42 H 8.631880 9.740231 9.747613 8.640832 7.374812 43 H 8.487611 9.693482 9.917346 8.980543 7.666668 31 32 33 34 35 31 C 0.000000 32 H 15.054404 0.000000 33 H 13.461868 4.166399 0.000000 34 H 10.072976 5.610099 6.085669 0.000000 35 H 10.098881 8.023000 6.978780 4.187789 0.000000 36 H 8.618859 6.900892 4.882270 3.961428 5.184882 37 H 6.628395 9.737021 9.759630 5.032256 7.665599 38 H 4.579111 11.772889 11.295690 6.812711 8.525604 39 H 2.673606 14.052536 13.176722 8.981669 9.941013 40 H 2.673769 13.255207 11.196432 8.610001 8.217586 41 H 4.593547 10.782939 8.885418 6.287595 6.416655 42 H 11.050150 5.198662 2.576493 4.789632 6.248938 43 H 11.272791 4.796776 3.545923 4.768901 7.313935 36 37 38 39 40 36 H 0.000000 37 H 5.545748 0.000000 38 H 6.633998 2.243056 0.000000 39 H 8.333270 4.693600 2.450812 0.000000 40 H 6.514228 6.336645 4.950915 4.297954 0.000000 41 H 4.097772 4.789949 4.289930 4.949505 2.475367 42 H 2.495265 7.476719 8.882200 10.717137 8.887363 43 H 3.194466 6.906366 8.551315 10.578013 9.394795 41 42 43 41 H 0.000000 42 H 6.536370 0.000000 43 H 7.010399 1.774698 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): 0.3202122 0.0637648 0.0616382 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 2859.4098758351 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000544 -0.000365 0.000256 Rot= 1.000000 0.000008 -0.000002 -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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2670. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3426 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2670. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3426 1148. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 A.U. after 6 cycles NFock= 6 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 -0.000000954 -0.000000067 -0.000000466 2 9 0.000000782 0.000001960 -0.000000408 3 9 0.000001409 -0.000000067 0.000000611 4 8 -0.000000339 -0.000000076 -0.000000405 5 1 -0.000000384 -0.000000050 -0.000000180 6 7 0.000000810 0.000000013 0.000000472 7 7 0.000000085 -0.000000008 0.000000090 8 7 0.000000297 -0.000000255 0.000000509 9 7 -0.000000152 -0.000000337 -0.000000048 10 7 -0.000000550 -0.000000667 -0.000000379 11 6 0.000000426 -0.000000065 0.000000227 12 6 0.000001023 -0.000000662 0.000000492 13 6 0.000000252 -0.000000764 0.000000266 14 6 -0.000000247 0.000000003 0.000000167 15 6 0.000000738 0.000000142 -0.000000088 16 6 0.000000248 0.000001128 -0.000000144 17 6 0.000000558 0.000001201 -0.000000315 18 6 0.000001445 0.000001403 0.000000074 19 6 0.000001574 0.000000383 0.000000407 20 6 0.000000919 0.000000649 0.000000538 21 6 0.000000167 -0.000000175 0.000000303 22 6 -0.000000401 -0.000000065 -0.000000113 23 6 -0.000001146 0.000000173 -0.000000775 24 6 -0.000000756 -0.000000100 -0.000000195 25 6 -0.000000661 -0.000000171 -0.000000246 26 6 -0.000001157 -0.000000032 -0.000000602 27 6 -0.000001149 0.000000014 -0.000000309 28 6 -0.000000696 -0.000000366 -0.000000072 29 6 -0.000000314 -0.000000547 0.000000256 30 6 -0.000000250 -0.000000601 0.000000030 31 6 -0.000000753 -0.000000526 0.000000009 32 1 0.000000165 0.000000319 -0.000000058 33 1 0.000001194 -0.000000609 0.000000904 34 1 -0.000000121 0.000000907 -0.000000458 35 1 0.000001550 0.000001532 0.000000173 36 1 0.000000277 -0.000000506 0.000000445 37 1 -0.000001596 0.000000163 -0.000000789 38 1 -0.000001548 0.000000002 -0.000000760 39 1 -0.000001511 -0.000000089 -0.000000668 40 1 0.000000125 -0.000000706 0.000000351 41 1 0.000000131 -0.000000505 0.000000177 42 1 0.000000573 -0.000000862 0.000000620 43 1 -0.000000063 -0.000001114 0.000000357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001960 RMS 0.000000662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000327 RMS 0.000000071 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 25 26 28 39 106 109 111 116 117 118 119 DE= -7.47D-09 DEPred=-7.97D-09 R= 9.37D-01 Trust test= 9.37D-01 RLast= 1.69D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00067 0.00179 0.00207 0.00326 0.00746 Eigenvalues --- 0.00997 0.01337 0.01532 0.01659 0.01833 Eigenvalues --- 0.01874 0.01922 0.01973 0.02029 0.02060 Eigenvalues --- 0.02117 0.02150 0.02170 0.02187 0.02202 Eigenvalues --- 0.02232 0.02235 0.02285 0.02321 0.02410 Eigenvalues --- 0.02489 0.02522 0.02587 0.02712 0.02739 Eigenvalues --- 0.02937 0.03538 0.03756 0.04058 0.05434 Eigenvalues --- 0.05557 0.05754 0.06174 0.06697 0.07105 Eigenvalues --- 0.07498 0.07951 0.09140 0.09973 0.12234 Eigenvalues --- 0.12932 0.13765 0.15460 0.15849 0.15901 Eigenvalues --- 0.15961 0.15990 0.16001 0.16016 0.16111 Eigenvalues --- 0.16571 0.17504 0.19514 0.20798 0.21335 Eigenvalues --- 0.21957 0.22197 0.22686 0.23005 0.23722 Eigenvalues --- 0.24046 0.24167 0.24251 0.24465 0.24989 Eigenvalues --- 0.25125 0.25700 0.26153 0.26555 0.28232 Eigenvalues --- 0.28655 0.29673 0.30501 0.31724 0.31940 Eigenvalues --- 0.32993 0.33677 0.34380 0.34939 0.35011 Eigenvalues --- 0.35087 0.35340 0.35391 0.35446 0.35482 Eigenvalues --- 0.35531 0.35587 0.35702 0.35849 0.35894 Eigenvalues --- 0.36020 0.36178 0.36397 0.40677 0.41709 Eigenvalues --- 0.42742 0.42769 0.43839 0.46102 0.46634 Eigenvalues --- 0.46814 0.47426 0.48094 0.48969 0.49135 Eigenvalues --- 0.50722 0.51157 0.51441 0.52891 0.53668 Eigenvalues --- 0.54476 0.56001 0.56934 0.59230 0.60473 Eigenvalues --- 0.64794 0.66069 1.31126 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-4.77199099D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 1.00177 -0.00177 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000728 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.24083 0.00000 -0.00000 -0.00000 -0.00000 3.24083 R3 2.54102 -0.00000 -0.00000 -0.00000 -0.00000 2.54101 R4 2.55794 0.00000 0.00000 0.00000 0.00000 2.55794 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60610 0.00000 -0.00000 0.00000 0.00000 2.60610 R7 2.55824 0.00000 -0.00000 0.00000 0.00000 2.55824 R8 2.49690 -0.00000 -0.00000 0.00000 -0.00000 2.49689 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53144 -0.00000 0.00000 -0.00000 -0.00000 2.53144 R12 2.74701 -0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 -0.00000 -0.00000 -0.00000 2.45495 R14 2.60338 -0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05061 -0.00000 -0.00000 0.00000 0.00000 2.05061 R20 2.06492 0.00000 -0.00000 0.00000 0.00000 2.06492 R21 2.96306 -0.00000 0.00000 -0.00001 -0.00001 2.96306 R22 2.77293 0.00000 -0.00000 0.00000 0.00000 2.77293 R23 2.79377 0.00000 0.00000 0.00000 0.00000 2.79377 R24 2.77556 0.00000 -0.00000 0.00000 0.00000 2.77556 R25 2.98648 0.00000 -0.00000 0.00000 0.00000 2.98648 R26 2.54024 -0.00000 -0.00000 -0.00000 -0.00000 2.54024 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73281 -0.00000 0.00000 0.00000 0.00000 2.73281 R29 2.54925 -0.00000 -0.00000 -0.00000 -0.00000 2.54925 R30 2.05726 -0.00000 -0.00000 -0.00000 -0.00000 2.05726 R31 2.51985 -0.00000 -0.00000 -0.00000 -0.00000 2.51985 R32 2.79168 -0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 -0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 -0.00000 0.00000 0.00000 2.04781 R41 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R44 2.70927 -0.00000 -0.00000 -0.00000 -0.00000 2.70927 R45 2.61590 0.00000 -0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 -0.00000 0.00000 0.00000 2.04566 A1 1.55364 -0.00000 0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 -0.00000 0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 0.00000 0.00000 0.00000 0.00000 1.79616 A5 1.90786 -0.00000 -0.00000 -0.00000 -0.00000 1.90786 A6 2.09492 -0.00000 -0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 0.00000 -0.00000 0.00000 0.00000 1.95486 A9 1.99789 -0.00000 -0.00000 -0.00000 -0.00000 1.99789 A10 2.15941 0.00000 0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 0.00000 -0.00000 0.00000 0.00000 2.12589 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21201 0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93105 -0.00000 0.00000 -0.00000 -0.00000 1.93105 A16 1.88965 0.00000 0.00000 -0.00000 -0.00000 1.88965 A17 1.90190 0.00000 0.00000 -0.00000 -0.00000 1.90190 A18 1.96151 0.00000 0.00000 -0.00000 -0.00000 1.96151 A19 1.87388 0.00000 -0.00000 0.00000 0.00000 1.87389 A20 1.90506 -0.00000 0.00000 0.00000 0.00000 1.90506 A21 1.97114 -0.00000 0.00000 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0.00000 0.00000 2.12019 A59 2.08866 -0.00000 -0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 -0.00000 0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 0.00000 -0.00000 0.00000 0.00000 2.10874 A62 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A63 2.07288 -0.00000 0.00000 -0.00000 -0.00000 2.07288 A64 2.09030 0.00000 -0.00000 0.00000 0.00000 2.09030 A65 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A66 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A67 2.09399 -0.00000 0.00000 -0.00000 -0.00000 2.09399 A68 2.09391 -0.00000 -0.00000 -0.00000 -0.00000 2.09391 A69 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A70 2.09018 0.00000 -0.00000 0.00000 0.00000 2.09018 A71 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A72 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A73 2.10883 0.00000 -0.00000 0.00000 0.00000 2.10883 A74 2.07645 -0.00000 -0.00000 -0.00000 -0.00000 2.07645 A75 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 A76 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A77 3.14184 -0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00920 0.00000 0.00000 0.00000 0.00000 0.00921 D2 3.12518 0.00000 -0.00000 0.00000 0.00000 3.12518 D3 -0.00784 -0.00000 -0.00000 -0.00000 -0.00000 -0.00784 D4 3.14002 -0.00000 0.00000 -0.00000 -0.00000 3.14002 D5 -0.81324 0.00000 0.00000 0.00000 0.00000 -0.81324 D6 1.73356 -0.00000 0.00000 0.00000 0.00000 1.73356 D7 2.95455 0.00000 0.00000 0.00000 0.00001 2.95455 D8 -0.00820 0.00000 -0.00000 0.00000 0.00000 -0.00820 D9 3.13399 -0.00000 -0.00000 -0.00000 -0.00000 3.13399 D10 0.00769 -0.00000 0.00000 -0.00000 -0.00000 0.00769 D11 -3.13187 0.00000 -0.00000 0.00000 0.00000 -3.13187 D12 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D13 3.12650 -0.00000 -0.00000 0.00000 0.00000 3.12650 D14 0.00525 -0.00000 -0.00000 -0.00000 -0.00000 0.00525 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00506 0.00000 -0.00000 0.00000 0.00000 -0.00506 D17 3.13459 -0.00000 0.00000 -0.00000 -0.00000 3.13459 D18 -3.12954 0.00000 0.00000 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0.00000 0.00000 -0.92350 D37 2.85981 0.00000 -0.00000 0.00000 0.00000 2.85981 D38 1.55126 0.00000 -0.00000 -0.00000 -0.00000 1.55126 D39 -0.03816 0.00000 0.00000 0.00000 0.00000 -0.03816 D40 -2.56369 0.00000 0.00000 -0.00000 -0.00000 -2.56369 D41 2.45035 -0.00000 0.00000 0.00000 0.00000 2.45035 D42 -0.07518 -0.00000 0.00000 -0.00000 -0.00000 -0.07518 D43 0.10051 -0.00000 -0.00000 -0.00000 -0.00000 0.10050 D44 2.67379 -0.00000 -0.00000 -0.00000 -0.00000 2.67379 D45 -2.36171 0.00000 -0.00000 -0.00000 -0.00000 -2.36171 D46 0.21158 0.00000 -0.00000 0.00000 0.00000 0.21158 D47 -2.85275 -0.00000 -0.00000 -0.00001 -0.00001 -2.85276 D48 0.30328 -0.00000 -0.00000 -0.00001 -0.00001 0.30327 D49 -0.25741 0.00000 -0.00000 -0.00000 -0.00000 -0.25742 D50 2.89862 0.00000 -0.00000 -0.00001 -0.00001 2.89862 D51 2.32168 -0.00000 -0.00000 -0.00001 -0.00001 2.32167 D52 -0.80547 -0.00000 0.00000 -0.00001 -0.00001 -0.80548 D53 0.03070 0.00000 0.00000 0.00001 0.00001 0.03071 D54 3.04230 -0.00000 0.00000 0.00001 0.00001 3.04230 D55 -2.52081 -0.00000 0.00000 0.00001 0.00001 -2.52081 D56 0.49078 -0.00000 0.00000 0.00000 0.00000 0.49078 D57 1.19137 0.00000 0.00000 0.00001 0.00001 1.19139 D58 -2.08022 0.00000 0.00000 0.00001 0.00001 -2.08021 D59 -0.21488 -0.00000 0.00000 0.00000 0.00000 -0.21487 D60 -2.56671 0.00000 0.00000 0.00000 0.00000 -2.56671 D61 2.31336 -0.00000 0.00000 -0.00000 -0.00000 2.31336 D62 -0.03848 -0.00000 0.00000 -0.00000 -0.00000 -0.03848 D63 3.13313 0.00000 0.00000 -0.00000 -0.00000 3.13313 D64 -0.20400 -0.00000 0.00000 0.00000 0.00000 -0.20400 D65 -0.02304 0.00000 -0.00000 0.00000 0.00000 -0.02304 D66 2.92300 -0.00000 -0.00000 0.00000 0.00000 2.92301 D67 -2.84901 -0.00000 0.00000 0.00000 0.00000 -2.84900 D68 0.46868 0.00000 -0.00000 0.00001 0.00001 0.46869 D69 0.48420 0.00000 -0.00000 0.00000 0.00000 0.48420 D70 -2.48130 0.00000 -0.00000 0.00001 0.00001 -2.48129 D71 -0.25702 -0.00000 0.00000 -0.00000 -0.00000 -0.25703 D72 2.69609 -0.00000 0.00000 -0.00001 -0.00001 2.69608 D73 2.76701 -0.00000 -0.00000 -0.00000 -0.00000 2.76701 D74 -0.24008 0.00000 -0.00000 0.00000 0.00000 -0.24008 D75 -0.09112 0.00000 0.00000 -0.00000 0.00000 -0.09112 D76 3.02337 0.00000 0.00000 -0.00000 -0.00000 3.02337 D77 1.24786 0.00000 0.00000 -0.00000 -0.00000 1.24786 D78 -1.92084 -0.00000 0.00000 -0.00000 -0.00000 -1.92084 D79 -2.68773 -0.00000 0.00000 -0.00000 -0.00000 -2.68773 D80 0.42676 -0.00000 0.00000 -0.00000 -0.00000 0.42676 D81 0.00534 0.00000 -0.00000 0.00000 0.00000 0.00534 D82 -3.13558 0.00000 0.00000 -0.00000 -0.00000 -3.13558 D83 3.13999 0.00000 -0.00000 0.00000 0.00000 3.13999 D84 -0.00093 -0.00000 -0.00000 -0.00000 -0.00000 -0.00093 D85 3.14133 -0.00000 -0.00000 -0.00000 -0.00000 3.14133 D86 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D87 -0.00096 -0.00000 -0.00000 0.00000 -0.00000 -0.00096 D88 3.14062 0.00000 -0.00000 0.00000 0.00000 3.14062 D89 -3.14150 0.00000 -0.00000 0.00000 0.00000 -3.14150 D90 0.00026 0.00000 -0.00000 0.00000 0.00000 0.00026 D91 0.00011 0.00000 -0.00000 0.00000 0.00000 0.00011 D92 -3.14132 0.00000 -0.00000 0.00000 -0.00000 -3.14132 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D95 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00023 0.00000 0.00000 -0.00000 -0.00000 -0.00023 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D100 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D104 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 0.00000 -0.00000 0.00000 0.00000 0.00013 D106 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 -0.00000 0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 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 0.000007 0.000004 NO Predicted change in Energy=-6.868384D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732988 5.276209 7.319063 2 9 0 -1.124206 7.878486 3.771828 3 9 0 3.834187 9.718461 3.960925 4 8 0 3.139118 5.677420 4.877596 5 1 0 3.376295 5.429705 3.957925 6 7 0 5.318607 7.406511 0.969539 7 7 0 4.495064 6.001965 2.519025 8 7 0 4.997049 7.113078 3.110120 9 7 0 2.016976 7.547531 8.471807 10 7 0 -0.448179 9.374192 15.437696 11 6 0 4.708231 6.228161 1.237122 12 6 0 5.478266 7.936403 2.169354 13 6 0 4.934064 7.260058 4.554953 14 6 0 3.530428 6.987291 5.059255 15 6 0 2.380828 8.044523 4.920504 16 6 0 1.044597 7.520301 4.566463 17 6 0 0.090876 8.347880 4.105477 18 6 0 0.283505 9.778408 4.193834 19 6 0 1.558981 10.217555 4.182614 20 6 0 2.589634 9.395882 4.384323 21 6 0 3.039601 7.615139 6.291359 22 6 0 2.290492 6.927900 7.363241 23 6 0 1.090002 5.482128 8.895544 24 6 0 1.333203 6.743662 9.357342 25 6 0 0.942605 7.293534 10.668627 26 6 0 0.246748 6.522388 11.606465 27 6 0 -0.113080 7.052079 12.832633 28 6 0 0.221080 8.374178 13.142830 29 6 0 0.915958 9.154810 12.215114 30 6 0 1.270659 8.614361 10.991053 31 6 0 -0.149313 8.927533 14.412496 32 1 0 4.413364 5.519020 0.476961 33 1 0 5.925111 8.892285 2.399090 34 1 0 0.837676 6.466719 4.694720 35 1 0 -0.579280 10.398649 4.430639 36 1 0 3.646668 8.420290 6.691231 37 1 0 0.580403 4.667289 9.387213 38 1 0 -0.020048 5.496104 11.383166 39 1 0 -0.651935 6.446595 13.551983 40 1 0 1.174775 10.179413 12.455808 41 1 0 1.808850 9.212667 10.267020 42 1 0 5.278752 8.256667 4.810836 43 1 0 5.595400 6.522565 5.016205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245787 0.000000 3 F 5.951952 5.292157 0.000000 4 O 2.845862 4.923753 4.201597 0.000000 5 H 3.744498 5.126955 4.313132 0.981535 0.000000 6 N 7.596796 7.041692 4.061651 4.797170 4.075634 7 N 5.585351 6.055332 4.040814 2.739850 1.910382 8 N 5.634126 6.204310 2.977271 2.938876 2.485832 9 N 2.562884 5.662716 5.325716 4.204149 5.167984 10 N 9.352175 11.780774 12.254528 11.749491 12.726772 11 C 6.837272 6.570055 4.512787 4.002309 3.132787 12 C 6.900959 6.794403 3.014706 4.231925 3.728378 13 C 4.671493 6.139899 2.757960 2.414678 2.476546 14 C 3.356386 4.910938 2.959373 1.379089 1.913834 15 C 3.719724 3.692193 2.415598 2.485964 2.958848 16 C 3.617547 2.337402 3.602831 2.807140 3.190255 17 C 4.739075 1.344647 3.988955 4.125446 4.396759 18 C 5.669027 2.401965 3.558818 5.043824 5.341556 19 C 5.855296 3.583222 2.339830 4.857227 5.126073 20 C 5.130131 4.058355 1.353601 3.791069 4.065859 21 C 2.869496 4.873876 3.238249 2.400705 3.214716 22 C 1.743803 5.045990 4.663259 2.909003 3.875531 23 C 1.714972 6.074349 7.058862 4.514524 5.441504 24 C 2.543193 6.206822 6.650238 4.946345 5.920677 25 C 3.989221 7.223552 7.696414 6.400979 7.377684 26 C 4.705708 8.068461 9.029889 7.372751 8.335957 27 C 6.079567 9.154426 10.069643 8.703396 9.673070 28 C 6.767536 9.480041 9.958364 9.170689 10.148289 29 C 6.299397 8.779541 8.772992 8.418660 9.386737 30 C 4.984026 7.641602 7.563955 7.034992 8.002539 31 C 8.197074 10.736607 11.212902 10.596760 11.574228 32 H 7.352396 6.862063 5.487145 4.584144 3.633263 33 H 7.406486 7.252935 2.737491 4.923424 4.573390 34 H 3.017628 2.587236 4.482339 2.439893 2.839516 35 H 6.318938 2.661239 4.490209 6.026297 6.368708 36 H 3.733844 5.619404 3.029024 3.327193 4.060500 37 H 2.444684 6.689546 8.096052 5.282427 6.154304 38 H 4.431526 8.051545 9.368730 7.234338 8.165400 39 H 6.775467 9.895695 11.082364 9.497826 10.454982 40 H 7.123143 9.273137 8.913360 9.030830 9.981004 41 H 4.918527 7.250543 6.642639 6.581297 7.521460 42 H 5.267521 6.497724 2.223951 3.351866 3.512622 43 H 4.666346 6.967072 3.798584 2.601308 2.690488 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197846 6.630634 6.149574 0.000000 10 N 15.698891 14.237262 13.665002 7.611656 0.000000 11 C 1.353761 1.319045 2.091558 7.830980 15.431863 12 C 1.321300 2.197955 1.339581 7.200879 14.602702 13 C 3.608950 2.433212 1.453655 4.892216 12.323644 14 C 4.483203 2.890356 2.442524 3.774906 11.368318 15 C 4.964648 3.795937 3.315070 3.604322 10.971903 16 C 5.587304 4.289880 4.231860 4.024671 11.128747 17 C 6.168424 5.236126 5.156162 4.838931 11.391360 18 C 6.432280 5.899470 5.522311 5.126674 11.274893 19 C 5.688638 5.399936 4.754822 5.073062 11.463718 20 C 4.802671 4.316095 3.553933 4.522373 11.463238 21 C 5.793028 4.353299 3.768813 2.409291 9.945570 22 C 7.090697 5.402215 5.044679 1.299103 8.870258 23 C 9.187269 7.247391 7.169110 2.303199 7.766203 24 C 9.310105 7.570341 7.251759 1.377652 6.860300 25 C 10.641169 8.983548 8.579167 2.458619 5.385856 26 C 11.817345 10.044929 9.752033 3.743088 4.826390 27 C 13.052274 11.344966 10.983824 4.878465 3.505831 28 C 13.232920 11.694424 11.182822 5.072183 2.591206 29 C 12.202574 10.805765 10.184541 4.219945 3.506286 30 C 10.875455 9.433804 8.845843 2.835792 4.827462 31 C 14.591942 13.099001 12.550736 6.472171 1.157524 32 H 2.150516 2.099985 3.132928 8.589243 16.196313 33 H 2.149184 3.226975 2.128954 7.345731 14.520893 34 H 5.902451 4.280904 4.497680 4.101864 11.203498 35 H 7.464394 6.980979 6.605619 5.585737 11.055407 36 H 6.046560 4.896465 4.044340 2.566720 9.704554 37 H 10.040476 8.017352 8.055466 3.346268 7.734421 38 H 11.857257 9.960679 9.809646 4.102906 5.626907 39 H 13.960183 12.182588 11.890657 5.843230 3.488303 40 H 12.521770 11.278965 10.552444 4.848543 3.489129 41 H 10.100681 8.806576 8.111356 2.457394 5.644127 42 H 3.934453 3.309116 2.068717 4.954266 12.123397 43 H 4.151323 2.778069 2.083239 5.079061 12.379989 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070896 3.611982 1.516217 0.000000 15 C 4.720516 4.144229 2.695927 1.567983 0.000000 16 C 5.116282 5.057340 3.898180 2.589652 1.478400 17 C 5.834435 5.739499 4.984160 3.819870 2.449525 18 C 6.397234 5.871716 5.300962 4.368272 2.816589 19 C 5.874433 4.961619 4.502955 3.884547 2.437618 20 C 4.942447 3.921780 3.176037 2.672440 1.468762 21 C 5.500304 4.800128 2.594259 1.467374 1.580378 22 C 6.623023 6.177010 3.871083 2.617121 2.687373 23 C 8.502915 8.397735 6.064534 4.789396 4.902351 24 C 8.808775 8.382801 6.024600 4.833292 4.740811 25 C 10.211182 9.655213 7.301361 6.185117 5.972720 26 C 11.292239 10.882430 8.499347 7.339254 7.181453 27 C 12.584902 12.072725 9.697263 8.585148 8.355017 28 C 12.902937 12.175665 9.859265 8.844174 8.507633 29 C 11.977600 11.100291 8.855129 7.920852 7.522627 30 C 10.613671 9.797242 7.528483 6.552873 6.197480 31 C 14.299399 13.510977 11.215718 10.236608 9.863024 32 H 1.080589 3.137188 4.464567 4.892117 5.500403 33 H 3.150956 1.079889 2.879945 4.054625 4.431497 34 H 5.195487 5.483842 4.174843 2.766731 2.218505 35 H 7.453140 6.918810 6.345326 5.377939 3.813676 36 H 5.973244 4.902680 2.750856 2.174935 2.208852 37 H 9.268185 9.315238 7.001967 5.728550 5.882068 38 H 11.217608 11.003675 8.618541 7.404146 7.350146 39 H 13.432605 13.013959 10.621283 9.482138 9.287274 40 H 12.407926 11.373754 9.223795 8.393316 7.924212 41 H 9.942471 8.981406 6.797599 5.919201 5.502450 42 H 4.148706 2.668296 1.085134 2.174779 2.907747 43 H 3.892969 3.180757 1.092710 2.117058 3.557947 16 17 18 19 20 16 C 0.000000 17 C 1.344238 0.000000 18 C 2.411879 1.446141 0.000000 19 C 2.772563 2.378438 1.349006 0.000000 20 C 2.436825 2.723940 2.345388 1.333446 0.000000 21 C 2.638996 3.742989 4.083554 3.662186 2.647697 22 C 3.118519 4.179435 4.711532 4.633932 3.879996 23 C 4.785098 5.670584 6.419855 6.697456 6.157717 24 C 4.861994 5.630184 6.080573 6.236723 5.774409 25 C 6.107228 6.701643 6.966488 7.141301 6.828253 26 C 7.155001 7.721499 8.096304 8.395819 8.118215 27 C 8.359966 8.825188 9.067470 9.361563 9.174531 28 C 8.658023 9.038328 9.058713 9.245187 9.130463 29 C 7.822406 8.191343 8.070304 8.127974 8.011278 30 C 6.520999 6.990997 6.966467 7.000585 6.782281 31 C 10.017489 10.326099 10.263157 10.451455 10.406028 32 H 5.663721 6.312882 7.000948 6.629902 5.798580 33 H 5.513552 6.102985 5.986154 4.899019 3.914099 34 H 1.081343 2.108004 3.394889 3.853739 3.427200 35 H 3.307614 2.181856 1.088657 2.160202 3.324109 36 H 3.477843 4.397161 4.403675 3.725823 2.718626 37 H 5.620924 6.456246 7.292659 7.671435 7.171158 38 H 7.190152 7.817268 8.373576 8.754050 8.426299 39 H 9.207097 9.664529 9.977524 10.338924 10.161301 40 H 8.326439 8.617272 8.319579 8.282198 8.231926 41 H 5.995376 6.454758 6.287316 6.171890 5.937113 42 H 4.304650 5.236401 5.258220 4.251639 2.951453 43 H 4.680551 5.870348 6.284349 5.535386 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975519 4.405998 3.776838 2.419854 28 C 7.447338 6.306966 5.211373 4.269112 2.794650 29 C 6.478527 5.512634 4.953627 3.762258 2.420058 30 C 5.120031 4.128586 3.772887 2.484439 1.398628 31 C 8.822948 7.722899 6.621440 5.702782 4.228332 32 H 6.331522 7.342506 9.050892 9.478834 10.911696 33 H 5.010692 6.458488 8.787000 8.609267 9.786042 34 H 2.952389 3.073170 4.322038 4.697051 6.031766 35 H 4.930163 5.374183 6.847924 6.425646 7.132346 36 H 1.084756 2.125568 4.475302 3.907858 4.939759 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852673 2.724090 2.737089 2.160561 39 H 8.228583 6.869501 5.064283 4.650165 3.402000 40 H 6.932064 6.144216 5.894671 4.629253 3.402384 41 H 4.457883 3.726133 4.039134 2.673900 2.143534 42 H 2.759946 4.148505 6.475224 6.207033 7.351429 43 H 3.058079 4.073733 6.035760 6.087749 7.361574 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783512 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433682 2.452539 3.717616 32 H 11.926160 13.247702 13.643731 12.776347 11.401923 33 H 11.074113 12.194463 12.175070 11.023377 9.775632 34 H 6.937184 8.214148 8.682692 7.986757 6.666607 35 H 8.197573 9.055958 8.980052 8.023772 7.045920 36 H 6.270647 7.329702 7.304786 6.205608 4.916457 37 H 2.911666 4.247242 5.289121 5.314835 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867357 3.403055 2.154160 1.083850 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631880 9.740231 9.747613 8.640830 7.374810 43 H 8.487615 9.693487 9.917349 8.980545 7.666669 31 32 33 34 35 31 C 0.000000 32 H 15.054405 0.000000 33 H 13.461864 4.166399 0.000000 34 H 10.072980 5.610095 6.085662 0.000000 35 H 10.098838 8.023020 6.978784 4.187789 0.000000 36 H 8.618857 6.900894 4.882269 3.961431 5.184865 37 H 6.628396 9.737023 9.759629 5.032259 7.665571 38 H 4.579111 11.772891 11.295689 6.812716 8.525569 39 H 2.673605 14.052539 13.176720 8.981673 9.940972 40 H 2.673769 13.255207 11.196427 8.610007 8.217549 41 H 4.593547 10.782939 8.885413 6.287602 6.416624 42 H 11.050150 5.198662 2.576492 4.789630 6.248934 43 H 11.272794 4.796774 3.545923 4.768901 7.313931 36 37 38 39 40 36 H 0.000000 37 H 5.545748 0.000000 38 H 6.633998 2.243057 0.000000 39 H 8.333269 4.693602 2.450812 0.000000 40 H 6.514225 6.336645 4.950914 4.297953 0.000000 41 H 4.097768 4.789948 4.289929 4.949505 2.475367 42 H 2.495266 7.476720 8.882202 10.717138 8.887360 43 H 3.194468 6.906371 8.551321 10.578019 9.394795 41 42 43 41 H 0.000000 42 H 6.536367 0.000000 43 H 7.010397 1.774698 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): 0.3202123 0.0637649 0.0616382 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 2859.4100821792 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2670. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1970 742. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2670. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 3104 2921. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000001056 0.000000188 -0.000000546 2 9 0.000000677 0.000001970 -0.000000457 3 9 0.000001389 -0.000000109 0.000000687 4 8 -0.000000459 0.000000086 -0.000000050 5 1 -0.000000404 0.000000073 -0.000000362 6 7 0.000000978 -0.000000245 0.000000614 7 7 -0.000000028 -0.000000222 0.000000179 8 7 0.000000568 -0.000000633 0.000000276 9 7 -0.000000397 -0.000000157 0.000000012 10 7 -0.000000606 -0.000000612 -0.000000109 11 6 0.000000384 0.000000336 0.000000123 12 6 0.000000723 -0.000000247 0.000000418 13 6 0.000000285 -0.000000630 0.000000358 14 6 0.000000280 -0.000000413 0.000000136 15 6 0.000000224 0.000000427 0.000000181 16 6 0.000000420 0.000000668 -0.000000201 17 6 0.000000782 0.000001528 -0.000000149 18 6 0.000001315 0.000001155 0.000000121 19 6 0.000001216 0.000001109 0.000000381 20 6 0.000001265 0.000000017 0.000000429 21 6 0.000000103 -0.000000246 0.000000045 22 6 -0.000000319 -0.000000265 -0.000000061 23 6 -0.000001142 -0.000000034 -0.000000447 24 6 -0.000000724 -0.000000120 -0.000000387 25 6 -0.000000754 -0.000000262 -0.000000279 26 6 -0.000001235 -0.000000138 -0.000000443 27 6 -0.000001155 -0.000000382 -0.000000576 28 6 -0.000000641 -0.000000355 -0.000000177 29 6 -0.000000200 -0.000000533 -0.000000008 30 6 -0.000000196 -0.000000308 0.000000074 31 6 -0.000000736 -0.000000410 0.000000012 32 1 0.000000200 0.000000291 -0.000000003 33 1 0.000001295 -0.000000693 0.000000816 34 1 -0.000000089 0.000001026 -0.000000388 35 1 0.000001538 0.000001564 -0.000000026 36 1 0.000000403 -0.000000540 0.000000394 37 1 -0.000001527 0.000000171 -0.000000805 38 1 -0.000001548 0.000000042 -0.000000741 39 1 -0.000001524 -0.000000140 -0.000000649 40 1 0.000000164 -0.000000619 0.000000344 41 1 0.000000099 -0.000000505 0.000000270 42 1 0.000000623 -0.000000846 0.000000628 43 1 -0.000000190 -0.000000990 0.000000367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001970 RMS 0.000000658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000331 RMS 0.000000058 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 25 26 28 39 106 109 111 116 117 118 120 DE= 1.82D-11 DEPred=-6.87D-12 R=-2.65D+00 Trust test=-2.65D+00 RLast= 4.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00068 0.00208 0.00282 0.00339 0.00771 Eigenvalues --- 0.01097 0.01317 0.01534 0.01660 0.01834 Eigenvalues --- 0.01873 0.01937 0.01981 0.02026 0.02060 Eigenvalues --- 0.02117 0.02150 0.02170 0.02188 0.02203 Eigenvalues --- 0.02232 0.02235 0.02283 0.02321 0.02420 Eigenvalues --- 0.02499 0.02524 0.02587 0.02716 0.02751 Eigenvalues --- 0.02930 0.03374 0.03656 0.04031 0.05435 Eigenvalues --- 0.05588 0.05777 0.06251 0.06710 0.07125 Eigenvalues --- 0.07420 0.08032 0.09225 0.09971 0.12126 Eigenvalues --- 0.13081 0.13842 0.15553 0.15846 0.15892 Eigenvalues --- 0.15954 0.15988 0.16001 0.16016 0.16125 Eigenvalues --- 0.16565 0.17531 0.19586 0.20811 0.21348 Eigenvalues --- 0.21955 0.22287 0.22659 0.23081 0.23720 Eigenvalues --- 0.24051 0.24234 0.24367 0.24455 0.24986 Eigenvalues --- 0.25137 0.25743 0.26197 0.26774 0.28333 Eigenvalues --- 0.28976 0.29624 0.30483 0.31850 0.31912 Eigenvalues --- 0.32941 0.33696 0.34405 0.34946 0.35022 Eigenvalues --- 0.35120 0.35356 0.35406 0.35462 0.35488 Eigenvalues --- 0.35527 0.35583 0.35722 0.35873 0.35903 Eigenvalues --- 0.36022 0.36179 0.36457 0.40751 0.42236 Eigenvalues --- 0.42767 0.43084 0.43553 0.46107 0.46718 Eigenvalues --- 0.46761 0.47336 0.48082 0.49031 0.49312 Eigenvalues --- 0.51085 0.51356 0.51560 0.53121 0.53713 Eigenvalues --- 0.54387 0.56089 0.57049 0.59630 0.60660 Eigenvalues --- 0.64807 0.66463 1.31227 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-4.95077401D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.80278965D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001557 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.24083 -0.00000 0.00000 0.00000 0.00000 3.24083 R3 2.54101 -0.00000 0.00000 0.00000 0.00000 2.54102 R4 2.55794 0.00000 0.00000 -0.00000 -0.00000 2.55794 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60610 -0.00000 0.00000 -0.00000 -0.00000 2.60610 R7 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49689 -0.00000 0.00000 0.00000 0.00000 2.49690 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53144 0.00000 0.00000 0.00000 0.00000 2.53144 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60338 0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 -0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05061 0.00000 0.00000 -0.00000 -0.00000 2.05061 R20 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96306 0.00000 0.00000 0.00000 0.00000 2.96306 R22 2.77293 0.00000 0.00000 -0.00000 -0.00000 2.77293 R23 2.79377 -0.00000 0.00000 -0.00000 -0.00000 2.79377 R24 2.77556 0.00000 0.00000 -0.00000 -0.00000 2.77556 R25 2.98648 0.00000 0.00000 -0.00000 -0.00000 2.98648 R26 2.54024 0.00000 0.00000 0.00000 0.00000 2.54024 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73281 -0.00000 0.00000 -0.00000 -0.00000 2.73281 R29 2.54925 -0.00000 0.00000 0.00000 0.00000 2.54925 R30 2.05726 -0.00000 0.00000 0.00000 0.00000 2.05726 R31 2.51985 0.00000 0.00000 0.00000 0.00000 2.51985 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R41 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70927 0.00000 0.00000 0.00000 0.00000 2.70927 R45 2.61590 -0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 -0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79678 0.00000 0.00000 0.00000 0.00000 1.79678 A4 1.79616 -0.00000 0.00000 -0.00000 -0.00000 1.79616 A5 1.90786 0.00000 0.00000 0.00000 0.00000 1.90786 A6 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 0.00000 0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A9 1.99789 0.00000 0.00000 0.00000 0.00000 1.99789 A10 2.15941 -0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12589 -0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 -0.00000 0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93105 -0.00000 0.00000 0.00000 0.00000 1.93105 A16 1.88965 0.00000 0.00000 0.00000 0.00000 1.88965 A17 1.90190 0.00000 0.00000 -0.00000 -0.00000 1.90190 A18 1.96151 0.00000 0.00000 0.00000 0.00000 1.96151 A19 1.87389 -0.00000 0.00000 -0.00000 -0.00000 1.87389 A20 1.90506 0.00000 0.00000 -0.00000 -0.00000 1.90506 A21 1.97114 -0.00000 0.00000 -0.00000 -0.00000 1.97114 A22 2.00505 0.00000 0.00000 -0.00000 -0.00000 2.00505 A23 2.00655 -0.00000 0.00000 0.00000 0.00000 2.00655 A24 2.12704 -0.00000 0.00000 0.00000 0.00000 2.12704 A25 2.10826 0.00000 0.00000 0.00000 0.00000 2.10826 A26 2.03172 0.00000 0.00000 -0.00000 -0.00000 2.03172 A27 2.15129 -0.00000 0.00000 -0.00000 -0.00000 2.15129 A28 1.94692 -0.00000 0.00000 0.00000 0.00000 1.94692 A29 2.08076 0.00000 0.00000 0.00000 0.00000 2.08076 A30 2.10293 0.00000 0.00000 0.00000 0.00000 2.10293 A31 2.10028 -0.00000 0.00000 -0.00000 -0.00000 2.10028 A32 2.08293 0.00000 0.00000 0.00000 0.00000 2.08293 A33 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A34 2.10750 -0.00000 0.00000 -0.00000 -0.00000 2.10750 A35 2.07241 -0.00000 0.00000 -0.00000 -0.00000 2.07241 A36 2.08696 0.00000 0.00000 0.00000 0.00000 2.08696 A37 2.03471 0.00000 0.00000 0.00000 0.00000 2.03471 A38 2.06157 -0.00000 0.00000 -0.00000 -0.00000 2.06156 A39 2.17204 -0.00000 0.00000 -0.00000 -0.00000 2.17204 A40 2.12815 -0.00000 0.00000 -0.00000 -0.00000 2.12815 A41 2.05348 -0.00000 0.00000 -0.00000 -0.00000 2.05348 A42 2.11355 -0.00000 0.00000 -0.00000 -0.00000 2.11354 A43 2.10864 0.00000 0.00000 0.00000 0.00000 2.10865 A44 2.18929 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2.10157 A63 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 A64 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A65 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A66 2.09412 0.00000 0.00000 -0.00000 -0.00000 2.09412 A67 2.09399 -0.00000 0.00000 -0.00000 -0.00000 2.09399 A68 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09528 0.00000 0.00000 -0.00000 -0.00000 2.09528 A70 2.09018 0.00000 0.00000 0.00000 0.00000 2.09018 A71 2.09368 -0.00000 0.00000 0.00000 0.00000 2.09368 A72 2.09932 -0.00000 0.00000 -0.00000 -0.00000 2.09932 A73 2.10883 -0.00000 0.00000 -0.00000 -0.00000 2.10883 A74 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A75 2.09791 0.00000 0.00000 -0.00000 -0.00000 2.09791 A76 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00921 -0.00000 0.00000 -0.00000 -0.00000 0.00920 D2 3.12518 -0.00000 0.00000 -0.00000 -0.00000 3.12518 D3 -0.00784 0.00000 0.00000 0.00000 0.00000 -0.00784 D4 3.14002 0.00000 0.00000 0.00000 0.00000 3.14002 D5 -0.81324 -0.00000 0.00000 -0.00000 -0.00000 -0.81324 D6 1.73356 -0.00000 0.00000 -0.00000 -0.00000 1.73356 D7 2.95455 -0.00000 0.00000 -0.00000 -0.00000 2.95455 D8 -0.00820 -0.00000 0.00000 -0.00000 -0.00000 -0.00820 D9 3.13399 -0.00000 0.00000 -0.00000 -0.00000 3.13399 D10 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D11 -3.13187 -0.00000 0.00000 -0.00000 -0.00000 -3.13187 D12 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D13 3.12650 -0.00000 0.00000 -0.00000 -0.00000 3.12650 D14 0.00525 0.00000 0.00000 -0.00000 -0.00000 0.00525 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D17 3.13459 0.00000 0.00000 0.00000 0.00000 3.13459 D18 -3.12954 -0.00000 0.00000 0.00000 0.00000 -3.12954 D19 0.01011 0.00000 0.00000 0.00001 0.00001 0.01011 D20 -0.87101 0.00000 0.00000 0.00000 0.00000 -0.87100 D21 -3.02768 0.00000 0.00000 -0.00000 -0.00000 -3.02768 D22 1.18541 0.00000 0.00000 -0.00000 -0.00000 1.18541 D23 2.25194 0.00000 0.00000 -0.00000 -0.00000 2.25193 D24 0.09526 -0.00000 0.00000 -0.00001 -0.00001 0.09526 D25 -1.97484 -0.00000 0.00000 -0.00001 -0.00001 -1.97484 D26 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D27 -3.12539 0.00000 0.00000 0.00000 0.00000 -3.12538 D28 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D29 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D30 1.14998 -0.00000 0.00000 0.00000 0.00000 1.14998 D31 -1.34989 -0.00000 0.00000 0.00000 0.00000 -1.34989 D32 -2.65845 -0.00000 0.00000 0.00000 0.00000 -2.65845 D33 -3.01855 -0.00000 0.00000 0.00000 0.00000 -3.01855 D34 0.76476 0.00000 0.00000 0.00000 0.00000 0.76476 D35 -0.54380 0.00000 0.00000 0.00000 0.00000 -0.54379 D36 -0.92350 -0.00000 0.00000 0.00000 0.00000 -0.92349 D37 2.85981 -0.00000 0.00000 0.00000 0.00000 2.85982 D38 1.55126 -0.00000 0.00000 0.00000 0.00000 1.55126 D39 -0.03816 -0.00000 0.00000 -0.00000 -0.00000 -0.03816 D40 -2.56369 -0.00000 0.00000 0.00000 0.00000 -2.56369 D41 2.45035 -0.00000 0.00000 -0.00000 -0.00000 2.45035 D42 -0.07518 -0.00000 0.00000 -0.00000 -0.00000 -0.07518 D43 0.10050 0.00000 0.00000 0.00000 0.00000 0.10051 D44 2.67379 0.00000 0.00000 0.00000 0.00000 2.67380 D45 -2.36171 0.00000 0.00000 0.00000 0.00000 -2.36171 D46 0.21158 -0.00000 0.00000 -0.00000 -0.00000 0.21158 D47 -2.85276 0.00000 0.00000 0.00001 0.00001 -2.85275 D48 0.30327 0.00000 0.00000 0.00001 0.00001 0.30328 D49 -0.25742 0.00000 0.00000 0.00001 0.00001 -0.25741 D50 2.89862 0.00000 0.00000 0.00001 0.00001 2.89862 D51 2.32167 0.00000 0.00000 0.00001 0.00001 2.32168 D52 -0.80548 0.00000 0.00000 0.00001 0.00001 -0.80547 D53 0.03071 -0.00000 0.00000 -0.00002 -0.00002 0.03070 D54 3.04230 -0.00000 0.00000 -0.00001 -0.00001 3.04229 D55 -2.52081 -0.00000 0.00000 -0.00001 -0.00001 -2.52082 D56 0.49078 -0.00000 0.00000 -0.00001 -0.00001 0.49078 D57 1.19139 -0.00000 0.00000 -0.00002 -0.00002 1.19137 D58 -2.08021 -0.00000 0.00000 -0.00001 -0.00001 -2.08022 D59 -0.21487 0.00000 0.00000 -0.00000 -0.00000 -0.21488 D60 -2.56671 -0.00000 0.00000 -0.00000 -0.00000 -2.56671 D61 2.31336 0.00000 0.00000 0.00000 0.00000 2.31336 D62 -0.03848 0.00000 0.00000 0.00000 0.00000 -0.03847 D63 3.13313 -0.00000 0.00000 -0.00000 -0.00000 3.13313 D64 -0.20400 0.00000 0.00000 -0.00000 -0.00000 -0.20401 D65 -0.02304 -0.00000 0.00000 -0.00000 -0.00000 -0.02304 D66 2.92301 0.00000 0.00000 -0.00000 -0.00000 2.92300 D67 -2.84900 0.00000 0.00000 -0.00000 -0.00000 -2.84901 D68 0.46869 -0.00000 0.00000 -0.00001 -0.00001 0.46868 D69 0.48420 -0.00000 0.00000 -0.00000 -0.00000 0.48420 D70 -2.48129 -0.00000 0.00000 -0.00001 -0.00001 -2.48129 D71 -0.25703 0.00000 0.00000 0.00000 0.00000 -0.25702 D72 2.69608 0.00000 0.00000 0.00001 0.00001 2.69608 D73 2.76701 -0.00000 0.00000 0.00001 0.00001 2.76701 D74 -0.24008 -0.00000 0.00000 0.00000 0.00000 -0.24008 D75 -0.09112 -0.00000 0.00000 0.00000 0.00000 -0.09112 D76 3.02337 -0.00000 0.00000 -0.00000 -0.00000 3.02337 D77 1.24786 0.00000 0.00000 0.00000 0.00000 1.24786 D78 -1.92084 -0.00000 0.00000 0.00000 0.00000 -1.92084 D79 -2.68773 0.00000 0.00000 0.00000 0.00000 -2.68772 D80 0.42676 0.00000 0.00000 0.00000 0.00000 0.42676 D81 0.00534 -0.00000 0.00000 -0.00000 -0.00000 0.00534 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D83 3.13999 -0.00000 0.00000 0.00000 0.00000 3.13999 D84 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D85 3.14133 0.00000 0.00000 0.00002 0.00002 3.14135 D86 -0.00027 0.00000 0.00000 0.00002 0.00002 -0.00025 D87 -0.00096 0.00000 0.00000 0.00002 0.00002 -0.00094 D88 3.14062 -0.00000 0.00000 0.00001 0.00001 3.14064 D89 -3.14150 -0.00000 0.00000 -0.00000 -0.00000 -3.14150 D90 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D91 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D92 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D95 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D100 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D101 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D104 0.00019 0.00000 0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D106 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D107 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-9.246915D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732981 5.276210 7.319063 2 9 0 -1.124197 7.878494 3.771803 3 9 0 3.834200 9.718462 3.960947 4 8 0 3.139110 5.677421 4.877596 5 1 0 3.376286 5.429707 3.957924 6 7 0 5.318605 7.406512 0.969544 7 7 0 4.495060 6.001964 2.519027 8 7 0 4.997049 7.113074 3.110125 9 7 0 2.016968 7.547533 8.471807 10 7 0 -0.448167 9.374186 15.437706 11 6 0 4.708226 6.228164 1.237125 12 6 0 5.478265 7.936401 2.169360 13 6 0 4.934062 7.260052 4.554958 14 6 0 3.530425 6.987290 5.059258 15 6 0 2.380826 8.044526 4.920505 16 6 0 1.044597 7.520307 4.566458 17 6 0 0.090883 8.347886 4.105458 18 6 0 0.283514 9.778413 4.193806 19 6 0 1.558991 10.217561 4.182600 20 6 0 2.589639 9.395884 4.384325 21 6 0 3.039596 7.615139 6.291361 22 6 0 2.290484 6.927901 7.363242 23 6 0 1.089998 5.482128 8.895546 24 6 0 1.333197 6.743663 9.357343 25 6 0 0.942602 7.293534 10.668629 26 6 0 0.246767 6.522380 11.606477 27 6 0 -0.113058 7.052070 12.832647 28 6 0 0.221084 8.374175 13.142835 29 6 0 0.915941 9.154815 12.215109 30 6 0 1.270638 8.614367 10.991047 31 6 0 -0.149304 8.927528 14.412503 32 1 0 4.413357 5.519025 0.476962 33 1 0 5.925114 8.892281 2.399098 34 1 0 0.837670 6.466727 4.694721 35 1 0 -0.579274 10.398658 4.430592 36 1 0 3.646666 8.420287 6.691233 37 1 0 0.580400 4.667288 9.387215 38 1 0 -0.020014 5.496090 11.383185 39 1 0 -0.651896 6.446580 13.552004 40 1 0 1.174744 10.179423 12.455798 41 1 0 1.808814 9.212678 10.267007 42 1 0 5.278755 8.256659 4.810844 43 1 0 5.595394 6.522555 5.016208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245799 0.000000 3 F 5.951947 5.292160 0.000000 4 O 2.845862 4.923748 4.201596 0.000000 5 H 3.744498 5.126943 4.313133 0.981535 0.000000 6 N 7.596795 7.041671 4.061658 4.797169 4.075633 7 N 5.585351 6.055316 4.040820 2.739849 1.910382 8 N 5.634126 6.204300 2.977274 2.938875 2.485832 9 N 2.562884 5.662729 5.325704 4.204149 5.167984 10 N 9.352175 11.780807 12.254517 11.749491 12.726772 11 C 6.837271 6.570033 4.512794 4.002308 3.132786 12 C 6.900958 6.794387 3.014710 4.231924 3.728378 13 C 4.671491 6.139895 2.757957 2.414677 2.476546 14 C 3.356385 4.910936 2.959369 1.379088 1.913834 15 C 3.719726 3.692191 2.415596 2.485965 2.958848 16 C 3.617552 2.337401 3.602833 2.807137 3.190250 17 C 4.739086 1.344647 3.988957 4.125441 4.396749 18 C 5.669041 2.401964 3.558818 5.043822 5.341547 19 C 5.855308 3.583224 2.339829 4.857228 5.126069 20 C 5.130133 4.058354 1.353601 3.791069 4.065857 21 C 2.869495 4.873880 3.238239 2.400704 3.214716 22 C 1.743802 5.045999 4.663249 2.909003 3.875531 23 C 1.714972 6.074370 7.058855 4.514524 5.441504 24 C 2.543193 6.206842 6.650228 4.946344 5.920676 25 C 3.989221 7.223576 7.696402 6.400979 7.377684 26 C 4.705708 8.068501 9.029881 7.372750 8.335957 27 C 6.079567 9.154467 10.069635 8.703395 9.673069 28 C 6.767535 9.480070 9.958352 9.170688 10.148289 29 C 6.299397 8.779555 8.772977 8.418660 9.386737 30 C 4.984026 7.641612 7.563939 7.034992 8.002539 31 C 8.197074 10.736638 11.212890 10.596760 11.574228 32 H 7.352396 6.862039 5.487153 4.584144 3.633262 33 H 7.406485 7.252922 2.737493 4.923423 4.573390 34 H 3.017629 2.587236 4.482342 2.439892 2.839516 35 H 6.318961 2.661235 4.490209 6.026298 6.368700 36 H 3.733843 5.619408 3.029008 3.327192 4.060499 37 H 2.444684 6.689570 8.096046 5.282426 6.154304 38 H 4.431526 8.051596 9.368725 7.234337 8.165399 39 H 6.775467 9.895745 11.082357 9.497825 10.454981 40 H 7.123143 9.273143 8.913343 9.030830 9.981004 41 H 4.918527 7.250537 6.642620 6.581298 7.521461 42 H 5.267519 6.497724 2.223945 3.351865 3.512623 43 H 4.666342 6.967067 3.798580 2.601306 2.690488 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197844 6.630633 6.149574 0.000000 10 N 15.698889 14.237262 13.665001 7.611656 0.000000 11 C 1.353761 1.319045 2.091558 7.830978 15.431861 12 C 1.321300 2.197955 1.339581 7.200877 14.602699 13 C 3.608950 2.433212 1.453655 4.892217 12.323642 14 C 4.483202 2.890356 2.442524 3.774906 11.368318 15 C 4.964645 3.795937 3.315071 3.604322 10.971905 16 C 5.587297 4.289875 4.231857 4.024673 11.128757 17 C 6.168405 5.236113 5.156152 4.838943 11.391387 18 C 6.432257 5.899455 5.522301 5.126693 11.274930 19 C 5.688622 5.399928 4.754816 5.073075 11.463742 20 C 4.802665 4.316093 3.553932 4.522373 11.463244 21 C 5.793025 4.353298 3.768813 2.409291 9.945570 22 C 7.090695 5.402215 5.044679 1.299104 8.870259 23 C 9.187268 7.247391 7.169109 2.303199 7.766203 24 C 9.310103 7.570340 7.251759 1.377652 6.860301 25 C 10.641167 8.983547 8.579166 2.458619 5.385856 26 C 11.817343 10.044927 9.752030 3.743088 4.826391 27 C 13.052272 11.344964 10.983821 4.878465 3.505832 28 C 13.232918 11.694423 11.182821 5.072183 2.591207 29 C 12.202572 10.805765 10.184541 4.219945 3.506286 30 C 10.875453 9.433804 8.845843 2.835792 4.827462 31 C 14.591939 13.099001 12.550735 6.472172 1.157524 32 H 2.150516 2.099985 3.132927 8.589241 16.196312 33 H 2.149183 3.226976 2.128954 7.345729 14.520889 34 H 5.902451 4.280905 4.497681 4.101860 11.203500 35 H 7.464366 6.980963 6.605608 5.585768 11.055464 36 H 6.046557 4.896464 4.044339 2.566721 9.704554 37 H 10.040475 8.017351 8.055465 3.346268 7.734421 38 H 11.857255 9.960677 9.809642 4.102906 5.626907 39 H 13.960181 12.182586 11.890653 5.843230 3.488303 40 H 12.521767 11.278966 10.552446 4.848544 3.489129 41 H 10.100678 8.806577 8.111359 2.457394 5.644127 42 H 3.934454 3.309116 2.068717 4.954267 12.123394 43 H 4.151324 2.778068 2.083239 5.079062 12.379985 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481926 2.538638 0.000000 14 C 4.070895 3.611980 1.516217 0.000000 15 C 4.720514 4.144227 2.695930 1.567985 0.000000 16 C 5.116275 5.057334 3.898179 2.589652 1.478399 17 C 5.834416 5.739484 4.984156 3.819869 2.449524 18 C 6.397211 5.871697 5.300959 4.368273 2.816589 19 C 5.874418 4.961606 4.502956 3.884550 2.437621 20 C 4.942442 3.921775 3.176037 2.672440 1.468761 21 C 5.500302 4.800126 2.594259 1.467373 1.580378 22 C 6.623022 6.177008 3.871083 2.617121 2.687373 23 C 8.502915 8.397734 6.064532 4.789395 4.902354 24 C 8.808774 8.382799 6.024599 4.833291 4.740812 25 C 10.211181 9.655211 7.301360 6.185116 5.972722 26 C 11.292238 10.882427 8.499342 7.339253 7.181459 27 C 12.584900 12.072722 9.697258 8.585146 8.355023 28 C 12.902935 12.175662 9.859263 8.844173 8.507635 29 C 11.977598 11.100289 8.855131 7.920852 7.522624 30 C 10.613669 9.797240 7.528485 6.552873 6.197476 31 C 14.299398 13.510974 11.215716 10.236608 9.863026 32 H 1.080589 3.137188 4.464567 4.892117 5.500401 33 H 3.150956 1.079889 2.879946 4.054624 4.431496 34 H 5.195487 5.483841 4.174844 2.766731 2.218504 35 H 7.453114 6.918790 6.345327 5.377943 3.813678 36 H 5.973242 4.902677 2.750856 2.174934 2.208851 37 H 9.268185 9.315236 7.001965 5.728549 5.882072 38 H 11.217607 11.003670 8.618533 7.404144 7.350156 39 H 13.432604 13.013955 10.621276 9.482136 9.287282 40 H 12.407924 11.373752 9.223799 8.393316 7.924207 41 H 9.942469 8.981406 6.797605 5.919202 5.502442 42 H 4.148706 2.668296 1.085134 2.174779 2.907751 43 H 3.892969 3.180759 1.092710 2.117057 3.557949 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446140 0.000000 19 C 2.772567 2.378440 1.349007 0.000000 20 C 2.436825 2.723939 2.345387 1.333447 0.000000 21 C 2.638996 3.742993 4.083562 3.662194 2.647697 22 C 3.118522 4.179444 4.711547 4.633943 3.879997 23 C 4.785106 5.670603 6.419879 6.697473 6.157720 24 C 4.862000 5.630201 6.080597 6.236740 5.774412 25 C 6.107235 6.701663 6.966517 7.141320 6.828256 26 C 7.155017 7.721532 8.096345 8.395847 8.118224 27 C 8.359981 8.825222 9.067513 9.361591 9.174539 28 C 8.658031 9.038353 9.058747 9.245209 9.130467 29 C 7.822406 8.191355 8.070325 8.127986 8.011277 30 C 6.520997 6.991006 6.966484 7.000595 6.782279 31 C 10.017499 10.326125 10.263192 10.451478 10.406033 32 H 5.663713 6.312861 7.000923 6.629886 5.798575 33 H 5.513547 6.102973 5.986139 4.899007 3.914095 34 H 1.081342 2.108004 3.394889 3.853742 3.427200 35 H 3.307615 2.181854 1.088657 2.160202 3.324109 36 H 3.477843 4.397165 4.403685 3.725831 2.718624 37 H 5.620934 6.456267 7.292684 7.671453 7.171162 38 H 7.190175 7.817310 8.373625 8.754083 8.426311 39 H 9.207117 9.664569 9.977574 10.338958 10.161313 40 H 8.326435 8.617276 8.319592 8.282204 8.231921 41 H 5.995366 6.454753 6.287319 6.171889 5.937104 42 H 4.304652 5.236401 5.258222 4.251643 2.951457 43 H 4.680549 5.870344 6.284348 5.535388 4.205932 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365237 0.000000 25 C 4.864288 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447338 6.306966 5.211373 4.269112 2.794650 29 C 6.478527 5.512634 4.953627 3.762258 2.420058 30 C 5.120031 4.128586 3.772887 2.484439 1.398628 31 C 8.822948 7.722899 6.621440 5.702783 4.228332 32 H 6.331520 7.342504 9.050891 9.478833 10.911695 33 H 5.010690 6.458486 8.786998 8.609264 9.786039 34 H 2.952386 3.073166 4.322040 4.697050 6.031765 35 H 4.930178 5.374206 6.847959 6.425684 7.132391 36 H 1.084756 2.125568 4.475302 3.907857 4.939758 37 H 4.931712 3.482991 1.079533 2.208829 2.944551 38 H 6.307000 4.852672 2.724090 2.737088 2.160561 39 H 8.228583 6.869501 5.064282 4.650165 3.402000 40 H 6.932064 6.144217 5.894671 4.629253 3.402384 41 H 4.457884 3.726133 4.039134 2.673900 2.143534 42 H 2.759947 4.148505 6.475222 6.207031 7.351427 43 H 3.058080 4.073733 6.035756 6.087747 7.361572 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397462 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452470 1.433683 2.452539 3.717616 32 H 11.926160 13.247701 13.643730 12.776345 11.401921 33 H 11.074109 12.194459 12.175067 11.023376 9.775631 34 H 6.937192 8.214154 8.682693 7.986750 6.666598 35 H 8.197634 9.056022 8.980105 8.023810 7.045952 36 H 6.270645 7.329700 7.304786 6.205610 4.916459 37 H 2.911666 4.247242 5.289121 5.314835 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867357 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631875 9.740226 9.747611 8.640832 7.374813 43 H 8.487606 9.693478 9.917346 8.980548 7.666674 31 32 33 34 35 31 C 0.000000 32 H 15.054404 0.000000 33 H 13.461861 4.166399 0.000000 34 H 10.072981 5.610095 6.085662 0.000000 35 H 10.098894 8.022990 6.978767 4.187789 0.000000 36 H 8.618857 6.900892 4.882267 3.961428 5.184883 37 H 6.628396 9.737023 9.759627 5.032262 7.665608 38 H 4.579111 11.772892 11.295684 6.812731 8.525637 39 H 2.673605 14.052539 13.176715 8.981685 9.941043 40 H 2.673769 13.255204 11.196426 8.609996 8.217577 41 H 4.593547 10.782936 8.885414 6.287586 6.416639 42 H 11.050147 5.198662 2.576493 4.789632 6.248940 43 H 11.272791 4.796774 3.545925 4.768900 7.313935 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.633994 2.243057 0.000000 39 H 8.333266 4.693602 2.450812 0.000000 40 H 6.514228 6.336645 4.950915 4.297953 0.000000 41 H 4.097773 4.789949 4.289929 4.949505 2.475367 42 H 2.495266 7.476717 8.882193 10.717130 8.887364 43 H 3.194470 6.906365 8.551305 10.578006 9.394803 41 42 43 41 H 0.000000 42 H 6.536374 0.000000 43 H 7.010410 1.774698 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): 0.3202120 0.0637648 0.0616382 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 2859.4098185281 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000018 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1780. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2220 2134. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1780. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2478 1713. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 A.U. after 3 cycles NFock= 3 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 -0.000000921 0.000000093 -0.000000488 2 9 0.000000744 0.000002013 -0.000000434 3 9 0.000001403 -0.000000090 0.000000585 4 8 -0.000000442 0.000000033 -0.000000130 5 1 -0.000000363 0.000000089 -0.000000239 6 7 0.000000811 -0.000000065 0.000000575 7 7 0.000000127 -0.000000112 0.000000060 8 7 0.000000306 -0.000000357 0.000000454 9 7 -0.000000185 -0.000000224 -0.000000080 10 7 -0.000000711 -0.000000491 0.000000048 11 6 0.000000399 0.000000032 0.000000110 12 6 0.000000998 -0.000000502 0.000000457 13 6 0.000000304 -0.000000714 0.000000370 14 6 -0.000000090 -0.000000168 0.000000019 15 6 0.000000656 0.000000137 0.000000179 16 6 0.000000321 0.000000922 -0.000000255 17 6 0.000000638 0.000001129 -0.000000222 18 6 0.000001325 0.000001555 0.000000137 19 6 0.000001339 0.000000629 0.000000440 20 6 0.000001156 0.000000326 0.000000388 21 6 0.000000004 -0.000000191 0.000000153 22 6 -0.000000293 -0.000000113 -0.000000109 23 6 -0.000001230 -0.000000002 -0.000000624 24 6 -0.000000720 -0.000000170 -0.000000258 25 6 -0.000000710 -0.000000267 -0.000000264 26 6 -0.000001258 -0.000000133 -0.000000422 27 6 -0.000001173 -0.000000042 -0.000000459 28 6 -0.000000707 -0.000000324 -0.000000053 29 6 -0.000000259 -0.000000661 0.000000213 30 6 -0.000000193 -0.000000275 0.000000152 31 6 -0.000000532 -0.000000707 -0.000000523 32 1 0.000000190 0.000000317 -0.000000027 33 1 0.000001227 -0.000000661 0.000000852 34 1 -0.000000083 0.000000979 -0.000000451 35 1 0.000001550 0.000001534 0.000000168 36 1 0.000000345 -0.000000569 0.000000421 37 1 -0.000001607 0.000000190 -0.000000801 38 1 -0.000001610 0.000000034 -0.000000781 39 1 -0.000001572 -0.000000109 -0.000000723 40 1 0.000000199 -0.000000681 0.000000331 41 1 0.000000169 -0.000000521 0.000000259 42 1 0.000000601 -0.000000862 0.000000625 43 1 -0.000000152 -0.000001001 0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002013 RMS 0.000000660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000393 RMS 0.000000087 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 26 28 39 106 109 111 116 117 118 121 DE= -1.50D-11 DEPred=-9.25D-12 R= 1.62D+00 Trust test= 1.62D+00 RLast= 6.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00024 0.00130 0.00235 0.00326 0.00782 Eigenvalues --- 0.00997 0.01231 0.01507 0.01654 0.01834 Eigenvalues --- 0.01872 0.01953 0.01987 0.02025 0.02063 Eigenvalues --- 0.02114 0.02139 0.02170 0.02186 0.02201 Eigenvalues --- 0.02232 0.02233 0.02264 0.02295 0.02413 Eigenvalues --- 0.02502 0.02523 0.02566 0.02754 0.02792 Eigenvalues --- 0.03019 0.03394 0.03498 0.04045 0.05360 Eigenvalues --- 0.05566 0.05703 0.06172 0.06677 0.07051 Eigenvalues --- 0.07152 0.08029 0.09113 0.10038 0.12040 Eigenvalues --- 0.12940 0.13416 0.15181 0.15858 0.15904 Eigenvalues --- 0.15971 0.15986 0.16002 0.16016 0.16142 Eigenvalues --- 0.16544 0.17513 0.19404 0.20552 0.21386 Eigenvalues --- 0.21803 0.22214 0.22690 0.22960 0.23539 Eigenvalues --- 0.24033 0.24167 0.24243 0.24461 0.24994 Eigenvalues --- 0.25088 0.25724 0.26009 0.26921 0.28253 Eigenvalues --- 0.28633 0.29825 0.30395 0.31869 0.31964 Eigenvalues --- 0.32963 0.34080 0.34388 0.34924 0.35056 Eigenvalues --- 0.35139 0.35380 0.35393 0.35465 0.35482 Eigenvalues --- 0.35530 0.35577 0.35719 0.35792 0.35869 Eigenvalues --- 0.36015 0.36182 0.36481 0.39847 0.41471 Eigenvalues --- 0.42724 0.42795 0.43774 0.46103 0.46663 Eigenvalues --- 0.46962 0.47317 0.48126 0.48936 0.49285 Eigenvalues --- 0.51091 0.51352 0.51564 0.52933 0.53850 Eigenvalues --- 0.54365 0.56172 0.57029 0.59485 0.60720 Eigenvalues --- 0.64815 0.66742 1.37791 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-2.00919681D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.09122 0.90878 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002031 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.24083 0.00000 -0.00000 0.00000 0.00000 3.24083 R3 2.54102 -0.00000 -0.00000 -0.00000 -0.00000 2.54101 R4 2.55794 0.00000 0.00000 0.00000 0.00000 2.55794 R5 1.85483 0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60610 -0.00000 0.00000 -0.00000 -0.00000 2.60610 R7 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49690 -0.00000 -0.00000 -0.00000 -0.00000 2.49689 R9 2.56053 -0.00000 0.00000 -0.00000 0.00000 2.56053 R10 2.49263 0.00000 -0.00000 0.00000 0.00000 2.49263 R11 2.53144 0.00000 -0.00000 0.00000 0.00000 2.53144 R12 2.74701 -0.00000 -0.00000 0.00000 0.00000 2.74701 R13 2.45495 -0.00000 -0.00000 0.00000 0.00000 2.45495 R14 2.60338 0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R20 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96306 -0.00000 -0.00000 0.00001 0.00000 2.96306 R22 2.77293 0.00000 0.00000 -0.00000 0.00000 2.77293 R23 2.79377 0.00000 0.00000 -0.00000 -0.00000 2.79377 R24 2.77556 0.00000 0.00000 -0.00000 0.00000 2.77556 R25 2.98648 -0.00000 0.00000 -0.00000 -0.00000 2.98648 R26 2.54024 -0.00000 -0.00000 0.00000 0.00000 2.54024 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73281 0.00000 0.00000 -0.00000 -0.00000 2.73281 R29 2.54925 -0.00000 -0.00000 0.00000 -0.00000 2.54925 R30 2.05726 -0.00000 -0.00000 -0.00000 -0.00000 2.05726 R31 2.51985 0.00000 -0.00000 0.00000 -0.00000 2.51985 R32 2.79168 -0.00000 -0.00000 0.00000 0.00000 2.79168 R33 2.04989 -0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 -0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 -0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 -0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 R41 2.64280 -0.00000 -0.00000 0.00000 0.00000 2.64280 R42 2.04793 -0.00000 -0.00000 0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 -0.00000 -0.00000 -0.00000 2.64082 R44 2.70927 -0.00000 -0.00000 -0.00000 -0.00000 2.70927 R45 2.61590 -0.00000 -0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 -0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04566 0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 0.00000 -0.00000 0.00000 0.00000 1.55364 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00000 1.86980 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0.00000 0.00000 -0.92349 D37 2.85982 -0.00000 -0.00000 0.00001 0.00000 2.85982 D38 1.55126 -0.00000 -0.00000 0.00001 0.00000 1.55126 D39 -0.03816 0.00000 0.00000 -0.00001 -0.00000 -0.03817 D40 -2.56369 0.00000 -0.00000 0.00000 -0.00000 -2.56369 D41 2.45035 0.00000 0.00000 -0.00001 -0.00001 2.45034 D42 -0.07518 0.00000 0.00000 -0.00000 -0.00000 -0.07518 D43 0.10051 -0.00000 -0.00000 0.00001 0.00000 0.10051 D44 2.67380 -0.00000 -0.00000 0.00000 0.00000 2.67380 D45 -2.36171 -0.00000 -0.00000 0.00001 0.00000 -2.36170 D46 0.21158 -0.00000 0.00000 -0.00000 -0.00000 0.21158 D47 -2.85275 -0.00000 -0.00001 0.00002 0.00001 -2.85274 D48 0.30328 -0.00000 -0.00001 0.00002 0.00001 0.30329 D49 -0.25741 -0.00000 -0.00001 0.00001 0.00000 -0.25741 D50 2.89862 -0.00000 -0.00001 0.00001 0.00000 2.89863 D51 2.32168 -0.00000 -0.00001 0.00002 0.00000 2.32169 D52 -0.80547 -0.00000 -0.00001 0.00002 0.00001 -0.80546 D53 0.03070 0.00000 0.00001 -0.00002 -0.00000 0.03070 D54 3.04229 0.00000 0.00001 -0.00001 -0.00000 3.04229 D55 -2.52082 0.00000 0.00001 -0.00001 -0.00000 -2.52082 D56 0.49078 0.00000 0.00001 -0.00001 -0.00000 0.49078 D57 1.19137 0.00000 0.00002 -0.00002 -0.00000 1.19136 D58 -2.08022 0.00000 0.00001 -0.00002 -0.00000 -2.08023 D59 -0.21488 -0.00000 0.00000 -0.00001 -0.00000 -0.21488 D60 -2.56671 -0.00000 0.00000 -0.00001 -0.00000 -2.56671 D61 2.31336 -0.00000 -0.00000 0.00000 0.00000 2.31336 D62 -0.03847 -0.00000 -0.00000 0.00000 0.00000 -0.03847 D63 3.13313 0.00000 0.00000 -0.00000 -0.00000 3.13313 D64 -0.20401 -0.00000 0.00000 -0.00000 -0.00000 -0.20401 D65 -0.02304 -0.00000 0.00000 -0.00000 -0.00000 -0.02304 D66 2.92300 -0.00000 0.00000 -0.00000 -0.00000 2.92300 D67 -2.84901 0.00000 0.00000 -0.00001 -0.00000 -2.84901 D68 0.46868 0.00000 0.00001 -0.00001 -0.00000 0.46868 D69 0.48420 0.00000 0.00000 -0.00000 -0.00000 0.48420 D70 -2.48129 0.00000 0.00001 -0.00001 -0.00000 -2.48129 D71 -0.25702 -0.00000 -0.00000 0.00001 0.00000 -0.25702 D72 2.69608 -0.00000 -0.00001 0.00001 0.00000 2.69608 D73 2.76701 0.00000 -0.00001 0.00000 -0.00000 2.76701 D74 -0.24008 -0.00000 -0.00000 0.00000 -0.00000 -0.24008 D75 -0.09112 -0.00000 -0.00000 -0.00002 -0.00002 -0.09114 D76 3.02337 0.00000 0.00000 -0.00002 -0.00002 3.02335 D77 1.24786 -0.00000 -0.00000 -0.00001 -0.00001 1.24785 D78 -1.92084 0.00000 -0.00000 -0.00001 -0.00001 -1.92085 D79 -2.68772 -0.00000 -0.00000 -0.00001 -0.00001 -2.68774 D80 0.42676 -0.00000 -0.00000 -0.00001 -0.00001 0.42675 D81 0.00534 0.00000 0.00000 0.00000 0.00000 0.00534 D82 -3.13558 -0.00000 -0.00000 0.00000 0.00000 -3.13558 D83 3.13999 0.00000 -0.00000 -0.00000 -0.00000 3.13999 D84 -0.00093 -0.00000 -0.00000 -0.00000 -0.00000 -0.00093 D85 3.14135 -0.00000 -0.00002 -0.00000 -0.00002 3.14133 D86 -0.00025 -0.00000 -0.00002 -0.00001 -0.00002 -0.00027 D87 -0.00094 -0.00000 -0.00001 -0.00001 -0.00002 -0.00096 D88 3.14064 -0.00000 -0.00001 -0.00001 -0.00002 3.14062 D89 -3.14150 0.00000 0.00000 -0.00000 -0.00000 -3.14150 D90 0.00026 0.00000 -0.00000 -0.00000 -0.00000 0.00026 D91 0.00011 0.00000 -0.00000 -0.00000 -0.00000 0.00011 D92 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D93 -3.14144 -0.00000 -0.00000 0.00000 0.00000 -3.14144 D94 0.00009 -0.00000 -0.00000 0.00000 0.00000 0.00009 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00023 -0.00000 -0.00000 0.00000 0.00000 -0.00023 D98 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D99 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D100 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 0.00000 -0.00000 -3.14127 D103 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D104 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D105 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00013 D106 3.14158 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D108 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 -0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 0.00000 -0.00000 3.14140 D111 3.14148 -0.00000 0.00000 0.00000 0.00000 3.14148 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.191473D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732968 5.276216 7.319061 2 9 0 -1.124194 7.878469 3.771770 3 9 0 3.834191 9.718464 3.960948 4 8 0 3.139117 5.677423 4.877604 5 1 0 3.376291 5.429709 3.957931 6 7 0 5.318610 7.406519 0.969551 7 7 0 4.495063 6.001971 2.519034 8 7 0 4.997051 7.113081 3.110132 9 7 0 2.016966 7.547535 8.471809 10 7 0 -0.448142 9.374180 15.437720 11 6 0 4.708230 6.228170 1.237132 12 6 0 5.478269 7.936408 2.169367 13 6 0 4.934061 7.260061 4.554965 14 6 0 3.530424 6.987294 5.059262 15 6 0 2.380819 8.044524 4.920501 16 6 0 1.044596 7.520296 4.566446 17 6 0 0.090882 8.347868 4.105434 18 6 0 0.283503 9.778397 4.193776 19 6 0 1.558978 10.217551 4.182580 20 6 0 2.589629 9.395881 4.384317 21 6 0 3.039585 7.615145 6.291359 22 6 0 2.290476 6.927906 7.363242 23 6 0 1.089987 5.482134 8.895545 24 6 0 1.333193 6.743666 9.357345 25 6 0 0.942603 7.293535 10.668633 26 6 0 0.246745 6.522389 11.606471 27 6 0 -0.113073 7.052077 12.832643 28 6 0 0.221097 8.374172 13.142844 29 6 0 0.915976 9.154804 12.215129 30 6 0 1.270668 8.614358 10.991064 31 6 0 -0.149285 8.927523 14.412515 32 1 0 4.413361 5.519031 0.476970 33 1 0 5.925119 8.892288 2.399105 34 1 0 0.837672 6.466716 4.694714 35 1 0 -0.579290 10.398637 4.430551 36 1 0 3.646648 8.420299 6.691232 37 1 0 0.580388 4.667294 9.387214 38 1 0 -0.020060 5.496108 11.383168 39 1 0 -0.651930 6.446594 13.551992 40 1 0 1.174800 10.179405 12.455826 41 1 0 1.808860 9.212663 10.267031 42 1 0 5.278750 8.256669 4.810850 43 1 0 5.595394 6.522566 5.016219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245794 0.000000 3 F 5.951943 5.292160 0.000000 4 O 2.845863 4.923747 4.201595 0.000000 5 H 3.744498 5.126933 4.313132 0.981535 0.000000 6 N 7.596795 7.041654 4.061655 4.797170 4.075634 7 N 5.585351 6.055298 4.040815 2.739849 1.910382 8 N 5.634128 6.204291 2.977273 2.938876 2.485834 9 N 2.562884 5.662752 5.325703 4.204147 5.167983 10 N 9.352174 11.780856 12.254518 11.749489 12.726770 11 C 6.837270 6.570011 4.512789 4.002309 3.132787 12 C 6.900960 6.794378 3.014710 4.231926 3.728380 13 C 4.671495 6.139892 2.757955 2.414677 2.476547 14 C 3.356386 4.910936 2.959368 1.379088 1.913833 15 C 3.719722 3.692191 2.415597 2.485965 2.958845 16 C 3.617546 2.337401 3.602834 2.807137 3.190243 17 C 4.739081 1.344647 3.988957 4.125441 4.396740 18 C 5.669037 2.401963 3.558818 5.043822 5.341540 19 C 5.855303 3.583223 2.339830 4.857228 5.126064 20 C 5.130129 4.058353 1.353602 3.791068 4.065853 21 C 2.869496 4.873882 3.238236 2.400704 3.214715 22 C 1.743802 5.046009 4.663247 2.909002 3.875529 23 C 1.714972 6.074379 7.058853 4.514524 5.441504 24 C 2.543192 6.206865 6.650227 4.946343 5.920675 25 C 3.989221 7.223608 7.696402 6.400978 7.377683 26 C 4.705708 8.068517 9.029878 7.372750 8.335957 27 C 6.079567 9.154491 10.069632 8.703394 9.673068 28 C 6.767535 9.480114 9.958353 9.170687 10.148287 29 C 6.299396 8.779614 8.772981 8.418658 9.386735 30 C 4.984026 7.641668 7.563943 7.034990 8.002537 31 C 8.197073 10.736685 11.212891 10.596758 11.574226 32 H 7.352393 6.862009 5.487147 4.584143 3.633261 33 H 7.406488 7.252920 2.737498 4.923425 4.573392 34 H 3.017622 2.587235 4.482343 2.439894 2.839510 35 H 6.318957 2.661233 4.490210 6.026298 6.368692 36 H 3.733845 5.619411 3.029003 3.327192 4.060500 37 H 2.444684 6.689578 8.096043 5.282427 6.154304 38 H 4.431526 8.051592 9.368719 7.234337 8.165399 39 H 6.775467 9.895759 11.082353 9.497825 10.454981 40 H 7.123143 9.273215 8.913349 9.030827 9.981002 41 H 4.918526 7.250607 6.642627 6.581294 7.521458 42 H 5.267523 6.497724 2.223945 3.351865 3.512624 43 H 4.666348 6.967064 3.798578 2.601303 2.690488 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184397 1.354974 0.000000 9 N 8.197842 6.630631 6.149572 0.000000 10 N 15.698886 14.237257 13.664996 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830976 15.431858 12 C 1.321300 2.197955 1.339581 7.200876 14.602696 13 C 3.608950 2.433212 1.453655 4.892214 12.323635 14 C 4.483201 2.890354 2.442524 3.774905 11.368316 15 C 4.964642 3.795931 3.315071 3.604327 10.971914 16 C 5.587289 4.289863 4.231853 4.024687 11.128780 17 C 6.168391 5.236096 5.156145 4.838963 11.391425 18 C 6.432242 5.899439 5.522294 5.126715 11.274971 19 C 5.688610 5.399916 4.754811 5.073089 11.463768 20 C 4.802658 4.316084 3.553928 4.522379 11.463256 21 C 5.793024 4.353295 3.768813 2.409291 9.945569 22 C 7.090694 5.402213 5.044678 1.299104 8.870258 23 C 9.187268 7.247390 7.169111 2.303199 7.766203 24 C 9.310102 7.570338 7.251758 1.377652 6.860300 25 C 10.641165 8.983544 8.579164 2.458619 5.385856 26 C 11.817342 10.044926 9.752031 3.743089 4.826390 27 C 13.052270 11.344962 10.983821 4.878465 3.505832 28 C 13.232915 11.694420 11.182817 5.072183 2.591206 29 C 12.202569 10.805760 10.184536 4.219944 3.506286 30 C 10.875451 9.433799 8.845838 2.835792 4.827462 31 C 14.591937 13.098997 12.550731 6.472171 1.157524 32 H 2.150517 2.099984 3.132927 8.589237 16.196309 33 H 2.149183 3.226976 2.128954 7.345730 14.520886 34 H 5.902446 4.280896 4.497680 4.101872 11.203519 35 H 7.464350 6.980947 6.605602 5.585794 11.055518 36 H 6.046556 4.896463 4.044340 2.566717 9.704547 37 H 10.040475 8.017352 8.055467 3.346268 7.734421 38 H 11.857254 9.960677 9.809645 4.102906 5.626907 39 H 13.960180 12.182585 11.890653 5.843230 3.488303 40 H 12.521764 11.278960 10.552438 4.848543 3.489128 41 H 10.100675 8.806571 8.111351 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954264 12.123386 43 H 4.151325 2.778071 2.083240 5.079057 12.379972 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070893 3.611981 1.516217 0.000000 15 C 4.720508 4.144228 2.695931 1.567986 0.000000 16 C 5.116262 5.057331 3.898179 2.589653 1.478399 17 C 5.834396 5.739477 4.984154 3.819869 2.449524 18 C 6.397192 5.871690 5.300959 4.368274 2.816590 19 C 5.874403 4.961601 4.502955 3.884550 2.437621 20 C 4.942432 3.921774 3.176037 2.672440 1.468761 21 C 5.500299 4.800126 2.594261 1.467373 1.580377 22 C 6.623019 6.177009 3.871084 2.617121 2.687374 23 C 8.502914 8.397735 6.064534 4.789396 4.902353 24 C 8.808772 8.382799 6.024597 4.833291 4.740816 25 C 10.211179 9.655210 7.301356 6.185115 5.972727 26 C 11.292237 10.882427 8.499343 7.339253 7.181460 27 C 12.584899 12.072722 9.697257 8.585146 8.355025 28 C 12.902933 12.175660 9.859257 8.844172 8.507643 29 C 11.977595 11.100285 8.855121 7.920850 7.522637 30 C 10.613666 9.797237 7.528476 6.552870 6.197489 31 C 14.299395 13.510972 11.215710 10.236606 9.863034 32 H 1.080589 3.137188 4.464567 4.892113 5.500392 33 H 3.150956 1.079889 2.879946 4.054626 4.431501 34 H 5.195478 5.483841 4.174845 2.766733 2.218504 35 H 7.453093 6.918783 6.345328 5.377945 3.813679 36 H 5.973240 4.902678 2.750859 2.174934 2.208850 37 H 9.268185 9.315238 7.001967 5.728550 5.882071 38 H 11.217606 11.003673 8.618539 7.404145 7.350150 39 H 13.432603 13.013956 10.621277 9.482137 9.287281 40 H 12.407920 11.373747 9.223786 8.393313 7.924224 41 H 9.942466 8.981400 6.797591 5.919199 5.502460 42 H 4.148706 2.668297 1.085134 2.174779 2.907754 43 H 3.892971 3.180759 1.092710 2.117056 3.557950 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446140 0.000000 19 C 2.772567 2.378440 1.349006 0.000000 20 C 2.436825 2.723939 2.345387 1.333447 0.000000 21 C 2.638997 3.742995 4.083565 3.662194 2.647696 22 C 3.118527 4.179452 4.711555 4.633947 3.879998 23 C 4.785109 5.670609 6.419885 6.697475 6.157720 24 C 4.862012 5.630220 6.080615 6.236750 5.774416 25 C 6.107251 6.701689 6.966543 7.141336 6.828263 26 C 7.155022 7.721543 8.096357 8.395853 8.118224 27 C 8.359991 8.825240 9.067531 9.361601 9.174542 28 C 8.658052 9.038387 9.058784 9.245232 9.130478 29 C 7.822436 8.191403 8.070377 8.128021 8.011294 30 C 6.521027 6.991052 6.966534 7.000629 6.782296 31 C 10.017521 10.326161 10.263231 10.451503 10.406044 32 H 5.663696 6.312836 7.000898 6.629867 5.798563 33 H 5.513550 6.102973 5.986139 4.899009 3.914098 34 H 1.081342 2.108004 3.394889 3.853742 3.427200 35 H 3.307615 2.181854 1.088657 2.160202 3.324110 36 H 3.477844 4.397167 4.403688 3.725832 2.718623 37 H 5.620936 6.456272 7.292689 7.671454 7.171161 38 H 7.190169 7.817305 8.373620 8.754077 8.426305 39 H 9.207122 9.664579 9.977583 10.338962 10.161312 40 H 8.326472 8.617335 8.319657 8.282250 8.231945 41 H 5.995405 6.454812 6.287384 6.171936 5.937128 42 H 4.304653 5.236402 5.258225 4.251645 2.951459 43 H 4.680548 5.870342 6.284348 5.535388 4.205932 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365237 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447338 6.306966 5.211373 4.269112 2.794650 29 C 6.478526 5.512634 4.953627 3.762258 2.420057 30 C 5.120031 4.128586 3.772887 2.484439 1.398629 31 C 8.822947 7.722898 6.621440 5.702782 4.228332 32 H 6.331515 7.342500 9.050889 9.478830 10.911692 33 H 5.010693 6.458488 8.787001 8.609266 9.786039 34 H 2.952387 3.073170 4.322042 4.697060 6.031779 35 H 4.930182 5.374217 6.847968 6.425706 7.132425 36 H 1.084756 2.125567 4.475302 3.907855 4.939754 37 H 4.931713 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228583 6.869501 5.064283 4.650165 3.402000 40 H 6.932063 6.144216 5.894671 4.629253 3.402384 41 H 4.457882 3.726133 4.039134 2.673899 2.143534 42 H 2.759949 4.148505 6.475223 6.207029 7.351423 43 H 3.058083 4.073733 6.035757 6.087743 7.361566 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716906 2.452469 1.433682 2.452539 3.717616 32 H 11.926157 13.247698 13.643727 12.776342 11.401918 33 H 11.074111 12.194460 12.175066 11.023372 9.775628 34 H 6.937196 8.214162 8.682710 7.986776 6.666624 35 H 8.197650 9.056046 8.980152 8.023876 7.046014 36 H 6.270644 7.329697 7.304781 6.205602 4.916451 37 H 2.911666 4.247242 5.289120 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867033 40 H 3.867358 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631875 9.740224 9.747604 8.640821 7.374802 43 H 8.487607 9.693476 9.917336 8.980531 7.666657 31 32 33 34 35 31 C 0.000000 32 H 15.054401 0.000000 33 H 13.461859 4.166399 0.000000 34 H 10.073000 5.610082 6.085666 0.000000 35 H 10.098945 8.022963 6.978768 4.187788 0.000000 36 H 8.618851 6.900889 4.882270 3.961429 5.184888 37 H 6.628396 9.737022 9.759630 5.032263 7.665615 38 H 4.579111 11.772889 11.295688 6.812724 8.525633 39 H 2.673605 14.052536 13.176717 8.981687 9.941057 40 H 2.673769 13.255202 11.196421 8.610028 8.217660 41 H 4.593547 10.782933 8.885408 6.287619 6.416720 42 H 11.050140 5.198661 2.576493 4.789634 6.248943 43 H 11.272779 4.796776 3.545925 4.768899 7.313936 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.633996 2.243057 0.000000 39 H 8.333265 4.693602 2.450813 0.000000 40 H 6.514218 6.336645 4.950915 4.297953 0.000000 41 H 4.097761 4.789948 4.289929 4.949505 2.475368 42 H 2.495269 7.476719 8.882198 10.717132 8.887349 43 H 3.194475 6.906368 8.551315 10.578008 9.394780 41 42 43 41 H 0.000000 42 H 6.536358 0.000000 43 H 7.010385 1.774698 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): 0.3202117 0.0637647 0.0616382 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 2859.4095894445 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000012 -0.000010 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3054. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1993 1916. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3054. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2243 200. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 A.U. after 4 cycles NFock= 4 Conv=0.37D-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 -0.000001073 -0.000000024 -0.000000463 2 9 0.000000494 0.000001813 -0.000000517 3 9 0.000001142 -0.000000151 0.000000724 4 8 -0.000000503 -0.000000040 -0.000000366 5 1 -0.000000376 0.000000079 -0.000000033 6 7 0.000000919 -0.000000015 0.000000112 7 7 0.000000177 0.000000010 -0.000000082 8 7 0.000000414 -0.000000274 0.000000233 9 7 -0.000000361 -0.000000269 -0.000000026 10 7 -0.000000582 -0.000000760 -0.000000467 11 6 0.000000169 -0.000000316 0.000000414 12 6 0.000000935 -0.000000532 0.000001042 13 6 0.000000113 -0.000000617 0.000000444 14 6 -0.000000174 -0.000000101 0.000000010 15 6 0.000000804 0.000000309 -0.000000139 16 6 0.000000199 0.000001029 -0.000000147 17 6 0.000000805 0.000001299 -0.000000126 18 6 0.000001367 0.000001275 0.000000125 19 6 0.000001598 0.000000729 0.000000368 20 6 0.000001189 0.000000443 0.000000357 21 6 0.000000277 -0.000000391 0.000000486 22 6 -0.000000310 -0.000000025 -0.000000134 23 6 -0.000001044 0.000000177 -0.000000650 24 6 -0.000000754 -0.000000125 -0.000000251 25 6 -0.000000722 -0.000000137 -0.000000230 26 6 -0.000001069 -0.000000110 -0.000000662 27 6 -0.000001172 -0.000000053 -0.000000361 28 6 -0.000000756 -0.000000563 -0.000000189 29 6 -0.000000218 -0.000000393 0.000000178 30 6 -0.000000319 -0.000000661 -0.000000038 31 6 -0.000000694 -0.000000247 0.000000302 32 1 0.000000237 0.000000367 -0.000000101 33 1 0.000001215 -0.000000618 0.000000854 34 1 -0.000000068 0.000000846 -0.000000470 35 1 0.000001521 0.000001648 0.000000154 36 1 0.000000416 -0.000000545 0.000000362 37 1 -0.000001578 0.000000133 -0.000000831 38 1 -0.000001573 -0.000000005 -0.000000741 39 1 -0.000001527 -0.000000146 -0.000000687 40 1 0.000000156 -0.000000685 0.000000323 41 1 0.000000142 -0.000000456 0.000000256 42 1 0.000000610 -0.000000854 0.000000644 43 1 -0.000000027 -0.000001045 0.000000325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001813 RMS 0.000000664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000434 RMS 0.000000063 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 26 28 39 106 109 111 116 117 118 122 DE= 1.91D-11 DEPred=-2.19D-11 R=-8.72D-01 Trust test=-8.72D-01 RLast= 6.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00065 0.00184 0.00229 0.00299 0.00771 Eigenvalues --- 0.01054 0.01357 0.01521 0.01602 0.01831 Eigenvalues --- 0.01866 0.01880 0.01963 0.02033 0.02056 Eigenvalues --- 0.02107 0.02142 0.02169 0.02190 0.02198 Eigenvalues --- 0.02231 0.02236 0.02265 0.02285 0.02412 Eigenvalues --- 0.02449 0.02517 0.02569 0.02711 0.02773 Eigenvalues --- 0.02919 0.03215 0.03593 0.04043 0.05234 Eigenvalues --- 0.05547 0.05727 0.06011 0.06675 0.07028 Eigenvalues --- 0.07381 0.07902 0.09174 0.10014 0.12210 Eigenvalues --- 0.12998 0.13727 0.15328 0.15847 0.15904 Eigenvalues --- 0.15963 0.15982 0.16001 0.16016 0.16113 Eigenvalues --- 0.16627 0.17527 0.18939 0.20754 0.21298 Eigenvalues --- 0.21903 0.22205 0.22591 0.23050 0.23642 Eigenvalues --- 0.24018 0.24213 0.24270 0.24450 0.24976 Eigenvalues --- 0.25107 0.25685 0.25736 0.26716 0.28141 Eigenvalues --- 0.28640 0.29630 0.30471 0.31801 0.31870 Eigenvalues --- 0.32630 0.33552 0.34379 0.34874 0.34998 Eigenvalues --- 0.35093 0.35297 0.35362 0.35418 0.35479 Eigenvalues --- 0.35529 0.35576 0.35709 0.35843 0.35888 Eigenvalues --- 0.36018 0.36177 0.36408 0.39722 0.41589 Eigenvalues --- 0.42501 0.42771 0.43146 0.46081 0.46449 Eigenvalues --- 0.46764 0.47267 0.48115 0.48715 0.49274 Eigenvalues --- 0.50997 0.51094 0.51388 0.52899 0.53639 Eigenvalues --- 0.54094 0.56026 0.56993 0.59358 0.60446 Eigenvalues --- 0.64746 0.66396 1.31008 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-3.80139674D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.99742 0.00258 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002746 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.24083 -0.00000 -0.00000 -0.00000 -0.00000 3.24083 R3 2.54101 0.00000 0.00000 0.00000 0.00000 2.54102 R4 2.55794 -0.00000 -0.00000 -0.00000 -0.00000 2.55794 R5 1.85483 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60610 0.00000 0.00000 0.00000 0.00000 2.60610 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49690 R9 2.56053 0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 -0.00000 -0.00000 2.49263 R11 2.53144 -0.00000 -0.00000 -0.00000 -0.00000 2.53144 R12 2.74701 -0.00000 -0.00000 0.00000 0.00000 2.74701 R13 2.45495 -0.00000 -0.00000 -0.00000 -0.00000 2.45495 R14 2.60338 -0.00000 -0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 -0.00000 -0.00000 -0.00000 2.86524 R19 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96306 -0.00000 -0.00000 -0.00000 -0.00000 2.96306 R22 2.77293 -0.00000 -0.00000 0.00000 0.00000 2.77293 R23 2.79377 0.00000 0.00000 0.00000 0.00000 2.79377 R24 2.77556 0.00000 -0.00000 0.00000 0.00000 2.77556 R25 2.98648 0.00000 0.00000 0.00000 0.00000 2.98648 R26 2.54024 -0.00000 -0.00000 -0.00000 -0.00000 2.54024 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73281 0.00000 0.00000 0.00000 0.00000 2.73281 R29 2.54925 0.00000 0.00000 -0.00000 -0.00000 2.54925 R30 2.05726 0.00000 0.00000 0.00000 0.00000 2.05726 R31 2.51985 -0.00000 0.00000 -0.00000 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2.12019 A59 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07433 -0.00000 -0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 0.00000 0.00000 0.00000 0.00000 2.10874 A62 2.10157 0.00000 0.00000 0.00000 0.00000 2.10157 A63 2.07288 -0.00000 -0.00000 -0.00000 -0.00000 2.07288 A64 2.09030 0.00000 0.00000 -0.00000 -0.00000 2.09030 A65 2.09876 -0.00000 -0.00000 -0.00000 -0.00000 2.09876 A66 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A67 2.09399 -0.00000 -0.00000 0.00000 0.00000 2.09399 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09528 -0.00000 -0.00000 -0.00000 -0.00000 2.09528 A70 2.09018 -0.00000 -0.00000 -0.00000 -0.00000 2.09018 A71 2.09368 0.00000 0.00000 0.00000 0.00000 2.09369 A72 2.09932 0.00000 -0.00000 0.00000 0.00000 2.09932 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A75 2.09791 -0.00000 -0.00000 -0.00000 -0.00000 2.09791 A76 3.14156 -0.00000 -0.00000 -0.00000 -0.00000 3.14156 A77 3.14184 -0.00000 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0.00001 3.04230 D55 -2.52082 -0.00000 0.00000 0.00001 0.00001 -2.52081 D56 0.49078 -0.00000 0.00000 0.00001 0.00001 0.49078 D57 1.19136 0.00000 0.00000 0.00002 0.00002 1.19138 D58 -2.08023 0.00000 0.00000 0.00001 0.00001 -2.08021 D59 -0.21488 0.00000 0.00000 0.00001 0.00001 -0.21487 D60 -2.56671 -0.00000 0.00000 0.00000 0.00000 -2.56671 D61 2.31336 -0.00000 -0.00000 -0.00000 -0.00000 2.31336 D62 -0.03847 -0.00000 -0.00000 -0.00000 -0.00000 -0.03848 D63 3.13313 0.00000 0.00000 0.00000 0.00000 3.13313 D64 -0.20401 0.00000 0.00000 0.00000 0.00000 -0.20400 D65 -0.02304 0.00000 0.00000 0.00000 0.00000 -0.02304 D66 2.92300 0.00000 0.00000 0.00000 0.00000 2.92301 D67 -2.84901 0.00000 0.00000 0.00000 0.00000 -2.84901 D68 0.46868 0.00000 0.00000 0.00001 0.00001 0.46869 D69 0.48420 0.00000 0.00000 0.00000 0.00000 0.48420 D70 -2.48129 0.00000 0.00000 0.00000 0.00000 -2.48129 D71 -0.25702 -0.00000 -0.00000 -0.00000 -0.00000 -0.25702 D72 2.69608 -0.00000 -0.00000 -0.00001 -0.00001 2.69608 D73 2.76701 0.00000 0.00000 -0.00000 -0.00000 2.76701 D74 -0.24008 0.00000 0.00000 -0.00000 -0.00000 -0.24008 D75 -0.09114 0.00000 0.00000 0.00003 0.00003 -0.09111 D76 3.02335 0.00000 0.00000 0.00003 0.00003 3.02338 D77 1.24785 -0.00000 0.00000 0.00003 0.00003 1.24787 D78 -1.92085 0.00000 0.00000 0.00002 0.00002 -1.92083 D79 -2.68774 -0.00000 0.00000 0.00003 0.00003 -2.68771 D80 0.42675 0.00000 0.00000 0.00002 0.00002 0.42677 D81 0.00534 -0.00000 -0.00000 -0.00000 -0.00000 0.00534 D82 -3.13558 -0.00000 -0.00000 -0.00000 -0.00000 -3.13558 D83 3.13999 0.00000 0.00000 -0.00000 -0.00000 3.13999 D84 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D85 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D86 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D87 -0.00096 0.00000 0.00000 -0.00000 -0.00000 -0.00097 D88 3.14062 0.00000 0.00000 -0.00000 -0.00000 3.14061 D89 -3.14150 0.00000 0.00000 -0.00000 -0.00000 -3.14150 D90 0.00026 0.00000 0.00000 -0.00000 -0.00000 0.00026 D91 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D92 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D93 -3.14144 -0.00000 -0.00000 0.00000 0.00000 -3.14144 D94 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D95 0.00014 -0.00000 -0.00000 0.00000 0.00000 0.00014 D96 -3.14151 -0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00023 -0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D98 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14120 0.00000 -0.00000 0.00000 0.00000 3.14120 D100 -0.00027 0.00000 -0.00000 0.00000 0.00000 -0.00027 D101 0.00011 0.00000 -0.00000 0.00000 0.00000 0.00011 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14158 0.00000 -0.00000 0.00000 0.00000 3.14158 D104 0.00019 0.00000 -0.00000 0.00000 0.00000 0.00019 D105 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14158 D107 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 D108 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.122107D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733011 5.276202 7.319072 2 9 0 -1.124206 7.878496 3.771840 3 9 0 3.834192 9.718460 3.960929 4 8 0 3.139116 5.677421 4.877595 5 1 0 3.376289 5.429706 3.957923 6 7 0 5.318599 7.406508 0.969534 7 7 0 4.495057 6.001963 2.519022 8 7 0 4.997046 7.113075 3.110116 9 7 0 2.016974 7.547533 8.471805 10 7 0 -0.448196 9.374192 15.437691 11 6 0 4.708220 6.228160 1.237119 12 6 0 5.478261 7.936400 2.169349 13 6 0 4.934064 7.260055 4.554949 14 6 0 3.530429 6.987291 5.059255 15 6 0 2.380831 8.044525 4.920508 16 6 0 1.044598 7.520307 4.566471 17 6 0 0.090878 8.347887 4.105485 18 6 0 0.283510 9.778415 4.193837 19 6 0 1.558988 10.217560 4.182616 20 6 0 2.589638 9.395883 4.384326 21 6 0 3.039606 7.615138 6.291361 22 6 0 2.290498 6.927899 7.363243 23 6 0 1.090023 5.482122 8.895552 24 6 0 1.333208 6.743660 9.357343 25 6 0 0.942604 7.293534 10.668626 26 6 0 0.246748 6.522386 11.606464 27 6 0 -0.113084 7.052078 12.832630 28 6 0 0.221071 8.374179 13.142826 29 6 0 0.915948 9.154812 12.215110 30 6 0 1.270653 8.614362 10.991050 31 6 0 -0.149325 8.927534 14.412491 32 1 0 4.413350 5.519019 0.476958 33 1 0 5.925110 8.892281 2.399084 34 1 0 0.837673 6.466726 4.694732 35 1 0 -0.579273 10.398659 4.430638 36 1 0 3.646677 8.420287 6.691231 37 1 0 0.580434 4.667278 9.387224 38 1 0 -0.020045 5.496101 11.383165 39 1 0 -0.651939 6.446593 13.551979 40 1 0 1.174761 10.179417 12.455803 41 1 0 1.808844 9.212669 10.267018 42 1 0 5.278755 8.256663 4.810832 43 1 0 5.595400 6.522560 5.016199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245805 0.000000 3 F 5.951953 5.292158 0.000000 4 O 2.845859 4.923752 4.201596 0.000000 5 H 3.744495 5.126953 4.313130 0.981535 0.000000 6 N 7.596794 7.041692 4.061654 4.797169 4.075633 7 N 5.585347 6.055332 4.040815 2.739849 1.910381 8 N 5.634122 6.204311 2.977271 2.938875 2.485832 9 N 2.562884 5.662704 5.325712 4.204149 5.167984 10 N 9.352174 11.780754 12.254527 11.749491 12.726772 11 C 6.837269 6.570054 4.512789 4.002308 3.132785 12 C 6.900956 6.794402 3.014707 4.231924 3.728377 13 C 4.671486 6.139899 2.757958 2.414678 2.476546 14 C 3.356383 4.910938 2.959371 1.379088 1.913834 15 C 3.719730 3.692192 2.415597 2.485965 2.958849 16 C 3.617559 2.337402 3.602832 2.807139 3.190255 17 C 4.739091 1.344647 3.988956 4.125445 4.396757 18 C 5.669045 2.401965 3.558818 5.043824 5.341554 19 C 5.855310 3.583223 2.339829 4.857228 5.126072 20 C 5.130138 4.058354 1.353601 3.791069 4.065858 21 C 2.869495 4.873876 3.238247 2.400705 3.214716 22 C 1.743803 5.045990 4.663257 2.909003 3.875530 23 C 1.714972 6.074359 7.058862 4.514521 5.441502 24 C 2.543193 6.206817 6.650236 4.946343 5.920675 25 C 3.989221 7.223540 7.696411 6.400978 7.377683 26 C 4.705708 8.068449 9.029886 7.372749 8.335955 27 C 6.079567 9.154412 10.069641 8.703394 9.673068 28 C 6.767535 9.480023 9.958361 9.170688 10.148288 29 C 6.299397 8.779522 8.772990 8.418660 9.386737 30 C 4.984026 7.641586 7.563952 7.034992 8.002538 31 C 8.197074 10.736588 11.212900 10.596760 11.574228 32 H 7.352394 6.862062 5.487147 4.584143 3.633261 33 H 7.406483 7.252935 2.737493 4.923424 4.573389 34 H 3.017638 2.587237 4.482340 2.439893 2.839518 35 H 6.318961 2.661238 4.490209 6.026298 6.368706 36 H 3.733842 5.619404 3.029021 3.327192 4.060500 37 H 2.444684 6.689563 8.096052 5.282423 6.154301 38 H 4.431526 8.051536 9.368727 7.234336 8.165398 39 H 6.775466 9.895681 11.082361 9.497824 10.454980 40 H 7.123143 9.273117 8.913358 9.030830 9.981004 41 H 4.918527 7.250527 6.642637 6.581298 7.521461 42 H 5.267515 6.497724 2.223948 3.351866 3.512623 43 H 4.666335 6.967072 3.798582 2.601308 2.690489 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197847 6.630634 6.149576 0.000000 10 N 15.698894 14.237264 13.665007 7.611656 0.000000 11 C 1.353761 1.319045 2.091558 7.830979 15.431863 12 C 1.321300 2.197955 1.339580 7.200880 14.602706 13 C 3.608950 2.433212 1.453655 4.892220 12.323651 14 C 4.483203 2.890356 2.442525 3.774907 11.368320 15 C 4.964649 3.795938 3.315072 3.604318 10.971898 16 C 5.587306 4.289881 4.231862 4.024660 11.128735 17 C 6.168423 5.236126 5.156162 4.838921 11.391347 18 C 6.432277 5.899467 5.522310 5.126670 11.274886 19 C 5.688636 5.399935 4.754822 5.073060 11.463715 20 C 4.802671 4.316095 3.553933 4.522370 11.463236 21 C 5.793028 4.353299 3.768813 2.409291 9.945571 22 C 7.090697 5.402214 5.044679 1.299104 8.870259 23 C 9.187268 7.247388 7.169108 2.303199 7.766203 24 C 9.310105 7.570339 7.251760 1.377652 6.860301 25 C 10.641169 8.983547 8.579168 2.458619 5.385856 26 C 11.817344 10.044927 9.752034 3.743088 4.826390 27 C 13.052274 11.344965 10.983826 4.878465 3.505831 28 C 13.232921 11.694424 11.182825 5.072183 2.591207 29 C 12.202577 10.805767 10.184545 4.219945 3.506287 30 C 10.875457 9.433805 8.845846 2.835792 4.827462 31 C 14.591944 13.099002 12.550740 6.472172 1.157524 32 H 2.150516 2.099985 3.132927 8.589241 16.196312 33 H 2.149184 3.226975 2.128953 7.345734 14.520900 34 H 5.902456 4.280908 4.497683 4.101850 11.203481 35 H 7.464389 6.980977 6.605617 5.585736 11.055402 36 H 6.046560 4.896465 4.044340 2.566725 9.704559 37 H 10.040473 8.017347 8.055462 3.346268 7.734421 38 H 11.857255 9.960677 9.809646 4.102906 5.626907 39 H 13.960183 12.182586 11.890658 5.843230 3.488302 40 H 12.521773 11.278967 10.552449 4.848544 3.489130 41 H 10.100684 8.806578 8.111361 2.457394 5.644127 42 H 3.934454 3.309116 2.068717 4.954271 12.123405 43 H 4.151323 2.778069 2.083239 5.079066 12.379998 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481926 2.538638 0.000000 14 C 4.070896 3.611982 1.516217 0.000000 15 C 4.720517 4.144230 2.695928 1.567984 0.000000 16 C 5.116284 5.057341 3.898180 2.589653 1.478400 17 C 5.834434 5.739498 4.984159 3.819870 2.449525 18 C 6.397230 5.871712 5.300961 4.368273 2.816589 19 C 5.874430 4.961616 4.502955 3.884548 2.437619 20 C 4.942447 3.921780 3.176036 2.672440 1.468761 21 C 5.500304 4.800128 2.594259 1.467373 1.580379 22 C 6.623022 6.177010 3.871083 2.617121 2.687373 23 C 8.502913 8.397733 6.064531 4.789394 4.902354 24 C 8.808774 8.382801 6.024601 4.833291 4.740809 25 C 10.211181 9.655215 7.301364 6.185117 5.972717 26 C 11.292237 10.882431 8.499350 7.339254 7.181450 27 C 12.584900 12.072727 9.697266 8.585148 8.355013 28 C 12.902936 12.175668 9.859269 8.844175 8.507628 29 C 11.977600 11.100295 8.855135 7.920854 7.522622 30 C 10.613671 9.797245 7.528488 6.552874 6.197475 31 C 14.299399 13.510981 11.215724 10.236609 9.863019 32 H 1.080589 3.137188 4.464567 4.892117 5.500405 33 H 3.150956 1.079889 2.879945 4.054625 4.431499 34 H 5.195492 5.483845 4.174844 2.766731 2.218504 35 H 7.453135 6.918806 6.345327 5.377941 3.813677 36 H 5.973244 4.902680 2.750855 2.174935 2.208852 37 H 9.268182 9.315235 7.001962 5.728547 5.882073 38 H 11.217605 11.003674 8.618542 7.404145 7.350143 39 H 13.432603 13.013960 10.621285 9.482138 9.287270 40 H 12.407927 11.373759 9.223802 8.393317 7.924206 41 H 9.942473 8.981410 6.797605 5.919203 5.502445 42 H 4.148706 2.668296 1.085134 2.174779 2.907748 43 H 3.892969 3.180757 1.092710 2.117057 3.557947 16 17 18 19 20 16 C 0.000000 17 C 1.344238 0.000000 18 C 2.411879 1.446141 0.000000 19 C 2.772565 2.378439 1.349006 0.000000 20 C 2.436825 2.723940 2.345387 1.333446 0.000000 21 C 2.638995 3.742989 4.083557 3.662190 2.647698 22 C 3.118518 4.179435 4.711537 4.633936 3.879997 23 C 4.785102 5.670594 6.419869 6.697467 6.157722 24 C 4.861989 5.630181 6.080576 6.236727 5.774409 25 C 6.107219 6.701635 6.966486 7.141301 6.828251 26 C 7.154992 7.721491 8.096302 8.395820 8.118213 27 C 8.359956 8.825179 9.067467 9.361562 9.174529 28 C 8.658011 9.038316 9.058707 9.245184 9.130460 29 C 7.822393 8.191329 8.070296 8.127970 8.011275 30 C 6.520988 6.990986 6.966461 7.000583 6.782278 31 C 10.017477 10.326086 10.263150 10.451452 10.406025 32 H 5.663723 6.312881 7.000944 6.629899 5.798580 33 H 5.513554 6.102985 5.986152 4.899017 3.914099 34 H 1.081343 2.108004 3.394890 3.853740 3.427200 35 H 3.307615 2.181855 1.088657 2.160202 3.324109 36 H 3.477842 4.397161 4.403678 3.725827 2.718627 37 H 5.620932 6.456261 7.292678 7.671450 7.171164 38 H 7.190145 7.817263 8.373577 8.754052 8.426298 39 H 9.207088 9.664520 9.977521 10.338924 10.161299 40 H 8.326426 8.617257 8.319569 8.282193 8.231922 41 H 5.995365 6.454746 6.287308 6.171887 5.937110 42 H 4.304651 5.236401 5.258220 4.251639 2.951454 43 H 4.680550 5.870347 6.284349 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864288 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727184 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447339 6.306966 5.211373 4.269112 2.794650 29 C 6.478528 5.512634 4.953627 3.762258 2.420058 30 C 5.120032 4.128586 3.772886 2.484439 1.398628 31 C 8.822949 7.722899 6.621440 5.702782 4.228332 32 H 6.331521 7.342504 9.050889 9.478832 10.911694 33 H 5.010692 6.458488 8.786998 8.609268 9.786045 34 H 2.952386 3.073164 4.322038 4.697041 6.031752 35 H 4.930169 5.374191 6.847944 6.425653 7.132348 36 H 1.084756 2.125569 4.475302 3.907860 4.939762 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228584 6.869501 5.064282 4.650165 3.402000 40 H 6.932065 6.144217 5.894671 4.629253 3.402384 41 H 4.457884 3.726133 4.039134 2.673900 2.143534 42 H 2.759947 4.148505 6.475222 6.207035 7.351433 43 H 3.058079 4.073732 6.035753 6.087750 7.361579 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397462 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433683 2.452539 3.717616 32 H 11.926157 13.247698 13.643729 12.776346 11.401922 33 H 11.074115 12.194466 12.175075 11.023383 9.775637 34 H 6.937170 8.214132 8.682676 7.986740 6.666591 35 H 8.197577 9.055959 8.980049 8.023767 7.045917 36 H 6.270650 7.329705 7.304791 6.205614 4.916462 37 H 2.911666 4.247242 5.289120 5.314835 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403056 2.154160 1.083850 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631884 9.740236 9.747620 8.640838 7.374817 43 H 8.487619 9.693492 9.917357 8.980553 7.666676 31 32 33 34 35 31 C 0.000000 32 H 15.054403 0.000000 33 H 13.461870 4.166399 0.000000 34 H 10.072963 5.610100 6.085665 0.000000 35 H 10.098834 8.023014 6.978781 4.187789 0.000000 36 H 8.618862 6.900894 4.882270 3.961428 5.184871 37 H 6.628396 9.737020 9.759626 5.032263 7.665597 38 H 4.579111 11.772887 11.295690 6.812704 8.525575 39 H 2.673605 14.052535 13.176723 8.981658 9.940974 40 H 2.673769 13.255206 11.196434 8.609990 8.217541 41 H 4.593547 10.782939 8.885419 6.287587 6.416620 42 H 11.050157 5.198662 2.576492 4.789631 6.248935 43 H 11.272802 4.796774 3.545923 4.768901 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545746 0.000000 38 H 6.634000 2.243057 0.000000 39 H 8.333273 4.693601 2.450812 0.000000 40 H 6.514230 6.336645 4.950915 4.297953 0.000000 41 H 4.097774 4.789948 4.289929 4.949505 2.475367 42 H 2.495266 7.476715 8.882204 10.717142 8.887369 43 H 3.194467 6.906361 8.551322 10.578023 9.394805 41 42 43 41 H 0.000000 42 H 6.536375 0.000000 43 H 7.010406 1.774698 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): 0.3202125 0.0637649 0.0616382 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 2859.4100907853 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000015 -0.000008 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2752 1316. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2543. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1212 343. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 A.U. after 3 cycles NFock= 3 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 -0.000000960 0.000000297 -0.000000556 2 9 0.000000605 0.000001959 -0.000000509 3 9 0.000001651 0.000000024 0.000000595 4 8 -0.000000447 0.000000120 0.000000037 5 1 -0.000000332 0.000000025 -0.000000443 6 7 0.000000746 -0.000000247 0.000000936 7 7 -0.000000092 -0.000000341 0.000000081 8 7 0.000000470 -0.000000353 0.000000607 9 7 0.000000004 -0.000000355 -0.000000171 10 7 -0.000000490 -0.000000631 -0.000000267 11 6 0.000000590 0.000000355 -0.000000129 12 6 0.000000952 -0.000000385 0.000000042 13 6 0.000000283 -0.000000759 0.000000433 14 6 0.000000087 -0.000000154 0.000000140 15 6 0.000000141 0.000000127 0.000000253 16 6 0.000000474 0.000000805 -0.000000147 17 6 0.000000982 0.000001394 -0.000000167 18 6 0.000001230 0.000001207 0.000000068 19 6 0.000001212 0.000000985 0.000000366 20 6 0.000001071 -0.000000028 0.000000622 21 6 -0.000000035 -0.000000189 0.000000072 22 6 -0.000000324 -0.000000097 -0.000000173 23 6 -0.000001306 -0.000000081 -0.000000588 24 6 -0.000000741 -0.000000090 -0.000000240 25 6 -0.000000749 -0.000000280 -0.000000239 26 6 -0.000001296 -0.000000097 -0.000000348 27 6 -0.000001127 -0.000000218 -0.000000592 28 6 -0.000000605 -0.000000297 -0.000000131 29 6 -0.000000222 -0.000000695 0.000000084 30 6 -0.000000197 -0.000000193 0.000000146 31 6 -0.000000838 -0.000000505 0.000000020 32 1 0.000000186 0.000000296 0.000000016 33 1 0.000001249 -0.000000661 0.000000850 34 1 -0.000000090 0.000001117 -0.000000410 35 1 0.000001563 0.000001538 0.000000001 36 1 0.000000335 -0.000000594 0.000000383 37 1 -0.000001633 0.000000157 -0.000000762 38 1 -0.000001574 0.000000021 -0.000000777 39 1 -0.000001534 -0.000000123 -0.000000660 40 1 0.000000181 -0.000000645 0.000000350 41 1 0.000000118 -0.000000517 0.000000235 42 1 0.000000598 -0.000000853 0.000000601 43 1 -0.000000136 -0.000001041 0.000000371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001959 RMS 0.000000668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000351 RMS 0.000000098 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 25 26 28 39 106 107 109 111 116 117 118 123 DE= -1.82D-12 DEPred=-1.12D-11 R= 1.62D-01 Trust test= 1.62D-01 RLast= 8.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00044 0.00219 0.00275 0.00443 0.00781 Eigenvalues --- 0.01087 0.01347 0.01520 0.01628 0.01830 Eigenvalues --- 0.01871 0.01906 0.02010 0.02030 0.02076 Eigenvalues --- 0.02119 0.02169 0.02178 0.02191 0.02198 Eigenvalues --- 0.02232 0.02235 0.02272 0.02286 0.02413 Eigenvalues --- 0.02485 0.02523 0.02584 0.02719 0.02790 Eigenvalues --- 0.03007 0.03284 0.03511 0.04071 0.05398 Eigenvalues --- 0.05572 0.05687 0.06061 0.06732 0.07036 Eigenvalues --- 0.07436 0.07888 0.09245 0.09972 0.12377 Eigenvalues --- 0.13003 0.14052 0.15646 0.15837 0.15929 Eigenvalues --- 0.15959 0.15982 0.16002 0.16016 0.16117 Eigenvalues --- 0.16578 0.17508 0.19223 0.20777 0.21352 Eigenvalues --- 0.21945 0.22189 0.22613 0.23063 0.23770 Eigenvalues --- 0.24029 0.24236 0.24441 0.24475 0.24984 Eigenvalues --- 0.25117 0.25730 0.25891 0.26810 0.28170 Eigenvalues --- 0.28983 0.29641 0.30578 0.31752 0.31927 Eigenvalues --- 0.32969 0.33788 0.34398 0.34923 0.34999 Eigenvalues --- 0.35108 0.35350 0.35361 0.35426 0.35479 Eigenvalues --- 0.35550 0.35597 0.35707 0.35841 0.35969 Eigenvalues --- 0.36028 0.36211 0.36420 0.40725 0.42347 Eigenvalues --- 0.42744 0.43055 0.43406 0.46093 0.46430 Eigenvalues --- 0.46774 0.47335 0.48066 0.48990 0.49239 Eigenvalues --- 0.51121 0.51355 0.51419 0.52982 0.53795 Eigenvalues --- 0.54376 0.55884 0.57066 0.59362 0.61027 Eigenvalues --- 0.64759 0.66837 1.31465 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-1.60734007D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.38285137D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00018651 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.24083 0.00000 0.00000 -0.00000 -0.00000 3.24082 R3 2.54102 0.00000 0.00000 0.00000 0.00000 2.54102 R4 2.55794 0.00000 0.00000 -0.00001 -0.00001 2.55793 R5 1.85483 0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60610 -0.00000 0.00000 0.00000 0.00000 2.60610 R7 2.55824 -0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49690 -0.00000 0.00000 0.00000 0.00000 2.49690 R9 2.56053 0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53144 0.00000 0.00000 -0.00000 -0.00000 2.53144 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 -0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60338 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18740 -0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 0.00000 0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96306 -0.00000 0.00000 -0.00001 -0.00001 2.96305 R22 2.77293 -0.00000 0.00000 -0.00000 -0.00000 2.77293 R23 2.79377 -0.00000 0.00000 -0.00000 -0.00000 2.79377 R24 2.77556 0.00000 0.00000 -0.00000 -0.00000 2.77556 R25 2.98648 0.00000 0.00000 0.00001 0.00001 2.98649 R26 2.54024 -0.00000 0.00000 -0.00000 -0.00000 2.54024 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73281 -0.00000 0.00000 0.00000 0.00000 2.73281 R29 2.54925 -0.00000 0.00000 0.00000 0.00000 2.54925 R30 2.05726 -0.00000 0.00000 0.00000 0.00000 2.05726 R31 2.51985 0.00000 0.00000 0.00000 0.00000 2.51985 R32 2.79168 -0.00000 0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 0.00000 0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 0.00000 0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 -0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 R41 2.64280 -0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70927 -0.00000 0.00000 0.00000 0.00000 2.70927 R45 2.61590 -0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 0.00000 0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 0.00000 0.00000 0.00000 1.79616 A5 1.90786 -0.00000 0.00000 0.00000 0.00000 1.90786 A6 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28028 0.00000 0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A9 1.99789 0.00000 0.00000 -0.00000 -0.00000 1.99788 A10 2.15941 0.00000 0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 -0.00000 0.00000 0.00000 0.00000 2.12590 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 0.00000 0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93105 0.00000 0.00000 0.00000 0.00000 1.93105 A16 1.88965 -0.00000 0.00000 -0.00000 -0.00000 1.88965 A17 1.90190 0.00000 0.00000 -0.00000 -0.00000 1.90190 A18 1.96151 -0.00000 0.00000 -0.00000 -0.00000 1.96151 A19 1.87389 -0.00000 0.00000 0.00000 0.00000 1.87389 A20 1.90506 0.00000 0.00000 -0.00000 -0.00000 1.90506 A21 1.97114 0.00000 0.00000 0.00001 0.00001 1.97115 A22 2.00505 -0.00000 0.00000 -0.00000 -0.00000 2.00504 A23 2.00655 0.00000 0.00000 -0.00000 -0.00000 2.00654 A24 2.12704 0.00000 0.00000 -0.00000 -0.00000 2.12704 A25 2.10826 -0.00000 0.00000 -0.00001 -0.00001 2.10826 A26 2.03172 0.00000 0.00000 0.00000 0.00000 2.03172 A27 2.15129 -0.00000 0.00000 0.00000 0.00000 2.15129 A28 1.94692 -0.00000 0.00000 0.00000 0.00000 1.94692 A29 2.08076 0.00000 0.00000 -0.00000 -0.00000 2.08076 A30 2.10294 -0.00000 0.00000 -0.00000 -0.00000 2.10293 A31 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A32 2.08293 -0.00000 0.00000 -0.00000 -0.00000 2.08293 A33 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10750 -0.00000 0.00000 -0.00000 -0.00000 2.10750 A35 2.07241 -0.00000 0.00000 0.00000 0.00000 2.07241 A36 2.08696 0.00000 0.00000 -0.00000 -0.00000 2.08696 A37 2.03471 -0.00000 0.00000 0.00000 0.00000 2.03471 A38 2.06157 -0.00000 0.00000 0.00000 0.00000 2.06157 A39 2.17204 0.00000 0.00000 -0.00000 -0.00000 2.17204 A40 2.12815 -0.00000 0.00000 -0.00000 -0.00000 2.12815 A41 2.05348 0.00000 0.00000 -0.00000 -0.00000 2.05348 A42 2.11354 -0.00000 0.00000 0.00000 0.00000 2.11355 A43 2.10864 -0.00000 0.00000 -0.00000 -0.00000 2.10864 A44 2.18929 0.00000 0.00000 0.00000 0.00000 2.18929 A45 2.02630 -0.00000 0.00000 -0.00001 -0.00001 2.02629 A46 2.14647 -0.00000 0.00000 -0.00000 -0.00000 2.14646 A47 1.92983 0.00000 0.00000 -0.00000 -0.00000 1.92983 A48 1.94079 -0.00000 0.00000 0.00000 0.00000 1.94079 A49 1.98896 -0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19489 0.00000 0.00000 0.00000 0.00000 2.19489 A51 2.09905 -0.00000 0.00000 0.00000 0.00000 2.09905 A52 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A53 2.10020 0.00000 0.00000 -0.00000 -0.00000 2.10020 A54 2.24914 0.00000 0.00000 0.00000 0.00000 2.24915 A55 1.99344 -0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07771 -0.00000 0.00000 0.00000 0.00000 2.07772 A57 2.21203 0.00000 0.00000 -0.00000 -0.00000 2.21203 A58 2.12019 0.00000 0.00000 -0.00000 -0.00000 2.12019 A59 2.08866 -0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07433 -0.00000 0.00000 0.00000 0.00000 2.07433 A61 2.10874 -0.00000 0.00000 -0.00000 -0.00000 2.10873 A62 2.10157 -0.00000 0.00000 0.00000 0.00000 2.10157 A63 2.07288 0.00000 0.00000 -0.00000 -0.00000 2.07288 A64 2.09030 0.00000 0.00000 -0.00000 -0.00000 2.09030 A65 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A66 2.09412 -0.00000 0.00000 0.00000 0.00000 2.09412 A67 2.09399 0.00000 0.00000 0.00000 0.00000 2.09399 A68 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09528 -0.00000 0.00000 -0.00000 -0.00000 2.09528 A70 2.09018 0.00000 0.00000 -0.00000 -0.00000 2.09018 A71 2.09369 -0.00000 0.00000 0.00000 0.00000 2.09369 A72 2.09932 -0.00000 0.00000 -0.00000 -0.00000 2.09932 A73 2.10883 -0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07645 -0.00000 0.00000 0.00000 0.00000 2.07645 A75 2.09791 0.00000 0.00000 -0.00000 -0.00000 2.09790 A76 3.14156 0.00000 0.00000 0.00001 0.00001 3.14156 A77 3.14184 0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00920 0.00000 0.00000 0.00000 0.00000 0.00921 D2 3.12518 0.00000 0.00000 0.00002 0.00002 3.12519 D3 -0.00784 -0.00000 0.00000 -0.00000 -0.00000 -0.00784 D4 3.14002 0.00000 0.00000 0.00002 0.00002 3.14005 D5 -0.81324 -0.00000 0.00000 0.00001 0.00001 -0.81323 D6 1.73356 -0.00000 0.00000 0.00001 0.00001 1.73357 D7 2.95455 0.00000 0.00000 0.00001 0.00001 2.95457 D8 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D9 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D10 0.00769 -0.00000 0.00000 0.00000 0.00000 0.00769 D11 -3.13187 -0.00000 0.00000 -0.00000 -0.00000 -3.13187 D12 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D13 3.12650 0.00000 0.00000 0.00001 0.00001 3.12651 D14 0.00525 -0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D17 3.13459 -0.00000 0.00000 0.00000 0.00000 3.13459 D18 -3.12954 0.00000 0.00000 -0.00001 -0.00001 -3.12955 D19 0.01011 -0.00000 0.00000 -0.00001 -0.00001 0.01010 D20 -0.87100 -0.00000 0.00000 -0.00001 -0.00001 -0.87101 D21 -3.02768 -0.00000 0.00000 -0.00000 -0.00000 -3.02768 D22 1.18541 -0.00000 0.00000 0.00000 0.00000 1.18541 D23 2.25193 -0.00000 0.00000 0.00000 0.00000 2.25194 D24 0.09526 -0.00000 0.00000 0.00001 0.00001 0.09527 D25 -1.97484 -0.00000 0.00000 0.00001 0.00001 -1.97483 D26 -0.00786 -0.00000 0.00000 -0.00000 -0.00000 -0.00786 D27 -3.12538 0.00000 0.00000 -0.00001 -0.00001 -3.12540 D28 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 D29 -3.14060 -0.00000 0.00000 -0.00001 -0.00001 -3.14061 D30 1.14998 0.00000 0.00000 -0.00000 -0.00000 1.14998 D31 -1.34989 0.00000 0.00000 -0.00000 -0.00000 -1.34990 D32 -2.65845 0.00000 0.00000 -0.00001 -0.00001 -2.65846 D33 -3.01855 -0.00000 0.00000 -0.00001 -0.00001 -3.01856 D34 0.76476 0.00000 0.00000 -0.00000 -0.00000 0.76475 D35 -0.54380 -0.00000 0.00000 -0.00001 -0.00001 -0.54381 D36 -0.92350 -0.00000 0.00000 -0.00001 -0.00001 -0.92350 D37 2.85981 0.00000 0.00000 -0.00001 -0.00001 2.85981 D38 1.55126 -0.00000 0.00000 -0.00001 -0.00001 1.55125 D39 -0.03816 -0.00000 0.00000 0.00000 0.00000 -0.03815 D40 -2.56369 0.00000 0.00000 -0.00000 -0.00000 -2.56369 D41 2.45035 -0.00000 0.00000 0.00001 0.00001 2.45036 D42 -0.07518 0.00000 0.00000 0.00000 0.00000 -0.07518 D43 0.10050 -0.00000 0.00000 -0.00000 -0.00000 0.10050 D44 2.67379 -0.00000 0.00000 0.00000 0.00000 2.67380 D45 -2.36171 0.00000 0.00000 -0.00000 -0.00000 -2.36171 D46 0.21158 -0.00000 0.00000 0.00000 0.00000 0.21159 D47 -2.85276 0.00000 0.00000 -0.00001 -0.00001 -2.85277 D48 0.30328 0.00000 0.00000 -0.00002 -0.00002 0.30326 D49 -0.25741 0.00000 0.00000 -0.00001 -0.00001 -0.25742 D50 2.89862 -0.00000 0.00000 -0.00002 -0.00002 2.89861 D51 2.32168 0.00000 0.00000 -0.00001 -0.00001 2.32167 D52 -0.80547 0.00000 0.00000 -0.00002 -0.00002 -0.80549 D53 0.03071 -0.00000 0.00000 0.00001 0.00001 0.03072 D54 3.04230 -0.00000 0.00000 0.00001 0.00001 3.04231 D55 -2.52081 0.00000 0.00000 0.00000 0.00000 -2.52081 D56 0.49078 -0.00000 0.00000 0.00000 0.00000 0.49078 D57 1.19138 -0.00000 0.00000 0.00001 0.00001 1.19139 D58 -2.08021 -0.00000 0.00000 0.00001 0.00001 -2.08021 D59 -0.21487 -0.00000 0.00000 -0.00000 -0.00000 -0.21487 D60 -2.56671 -0.00000 0.00000 -0.00001 -0.00001 -2.56671 D61 2.31336 -0.00000 0.00000 -0.00001 -0.00001 2.31335 D62 -0.03848 -0.00000 0.00000 -0.00001 -0.00001 -0.03849 D63 3.13313 -0.00000 0.00000 -0.00000 -0.00000 3.13313 D64 -0.20400 -0.00000 0.00000 0.00000 0.00000 -0.20400 D65 -0.02304 -0.00000 0.00000 0.00000 0.00000 -0.02304 D66 2.92301 0.00000 0.00000 0.00001 0.00001 2.92302 D67 -2.84901 0.00000 0.00000 0.00001 0.00001 -2.84900 D68 0.46869 -0.00000 0.00000 0.00000 0.00000 0.46869 D69 0.48420 -0.00000 0.00000 0.00000 0.00000 0.48420 D70 -2.48129 -0.00000 0.00000 -0.00000 -0.00000 -2.48129 D71 -0.25702 0.00000 0.00000 -0.00000 -0.00000 -0.25703 D72 2.69608 0.00000 0.00000 0.00000 0.00000 2.69608 D73 2.76701 -0.00000 0.00000 0.00000 0.00000 2.76701 D74 -0.24008 -0.00000 0.00000 0.00000 0.00000 -0.24008 D75 -0.09111 -0.00000 0.00000 -0.00008 -0.00008 -0.09118 D76 3.02338 -0.00000 0.00000 -0.00006 -0.00006 3.02332 D77 1.24787 -0.00000 0.00000 -0.00008 -0.00008 1.24779 D78 -1.92083 -0.00000 0.00000 -0.00007 -0.00007 -1.92089 D79 -2.68771 -0.00000 0.00000 -0.00008 -0.00008 -2.68779 D80 0.42677 -0.00000 0.00000 -0.00006 -0.00006 0.42671 D81 0.00534 0.00000 0.00000 0.00000 0.00000 0.00534 D82 -3.13558 0.00000 0.00000 0.00002 0.00002 -3.13556 D83 3.13999 -0.00000 0.00000 -0.00003 -0.00003 3.13996 D84 -0.00093 0.00000 0.00000 -0.00001 -0.00001 -0.00095 D85 3.14132 -0.00000 0.00000 -0.00023 -0.00023 3.14109 D86 -0.00028 -0.00000 0.00000 -0.00024 -0.00024 -0.00052 D87 -0.00097 -0.00000 0.00000 -0.00025 -0.00025 -0.00121 D88 3.14061 -0.00000 0.00000 -0.00025 -0.00025 3.14036 D89 -3.14150 -0.00000 0.00000 -0.00002 -0.00002 -3.14151 D90 0.00026 -0.00000 0.00000 -0.00003 -0.00003 0.00023 D91 0.00011 -0.00000 0.00000 -0.00001 -0.00001 0.00010 D92 -3.14132 0.00000 0.00000 -0.00003 -0.00003 -3.14135 D93 -3.14144 0.00000 0.00000 0.00002 0.00002 -3.14142 D94 0.00009 0.00000 0.00000 0.00001 0.00001 0.00010 D95 0.00014 0.00000 0.00000 0.00001 0.00001 0.00015 D96 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D98 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14120 -0.00000 0.00000 0.00002 0.00002 3.14122 D100 -0.00027 -0.00000 0.00000 0.00001 0.00001 -0.00025 D101 0.00011 0.00000 0.00000 0.00001 0.00001 0.00012 D102 -3.14127 0.00000 0.00000 0.00001 0.00001 -3.14127 D103 3.14158 -0.00000 0.00000 0.00001 0.00001 3.14159 D104 0.00019 0.00000 0.00000 0.00001 0.00001 0.00020 D105 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D106 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D107 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 -0.00000 0.00000 -0.00001 -0.00001 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 0.00000 -0.00001 -0.00001 3.14147 D112 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001071 0.000006 NO RMS Displacement 0.000187 0.000004 NO Predicted change in Energy=-1.050572D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732937 5.276254 7.319049 2 9 0 -1.124237 7.878284 3.771744 3 9 0 3.834072 9.718482 3.960867 4 8 0 3.139164 5.677439 4.877626 5 1 0 3.376373 5.429709 3.957969 6 7 0 5.318677 7.406524 0.969572 7 7 0 4.495158 6.001981 2.519074 8 7 0 4.997073 7.113134 3.110152 9 7 0 2.016943 7.547570 8.471801 10 7 0 -0.447992 9.374135 15.437795 11 6 0 4.708350 6.228150 1.237172 12 6 0 5.478274 7.936458 2.169379 13 6 0 4.934049 7.260149 4.554980 14 6 0 3.530418 6.987330 5.059261 15 6 0 2.380775 8.044506 4.920463 16 6 0 1.044572 7.520217 4.566417 17 6 0 0.090820 8.347743 4.105403 18 6 0 0.283384 9.778281 4.193727 19 6 0 1.558843 10.217486 4.182511 20 6 0 2.589529 9.395861 4.384254 21 6 0 3.039547 7.615184 6.291344 22 6 0 2.290450 6.927943 7.363230 23 6 0 1.089957 5.482170 8.895532 24 6 0 1.333168 6.743699 9.357334 25 6 0 0.942595 7.293559 10.668632 26 6 0 0.246494 6.522496 11.606357 27 6 0 -0.113288 7.052166 12.832547 28 6 0 0.221165 8.374159 13.142879 29 6 0 0.916283 9.154711 12.215274 30 6 0 1.270932 8.614283 10.991188 31 6 0 -0.149172 8.927491 14.412573 32 1 0 4.413543 5.518974 0.477020 33 1 0 5.925068 8.892368 2.399102 34 1 0 0.837700 6.466626 4.694686 35 1 0 -0.579429 10.398494 4.430503 36 1 0 3.646579 8.420369 6.691201 37 1 0 0.580377 4.667321 9.387206 38 1 0 -0.020547 5.496300 11.382945 39 1 0 -0.652338 6.446748 13.551806 40 1 0 1.175328 10.179231 12.456073 41 1 0 1.809311 9.212526 10.267243 42 1 0 5.278684 8.256782 4.810844 43 1 0 5.595415 6.522703 5.016264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245700 0.000000 3 F 5.951935 5.292157 0.000000 4 O 2.845868 4.923747 4.201592 0.000000 5 H 3.744501 5.126957 4.313127 0.981533 0.000000 6 N 7.596804 7.041723 4.061656 4.797177 4.075642 7 N 5.585365 6.055353 4.040815 2.739857 1.910391 8 N 5.634139 6.204321 2.977268 2.938880 2.485836 9 N 2.562883 5.662766 5.325724 4.204148 5.167984 10 N 9.352172 11.780985 12.254571 11.749486 12.726770 11 C 6.837281 6.570089 4.512792 4.002316 3.132796 12 C 6.900966 6.794418 3.014704 4.231927 3.728382 13 C 4.671513 6.139901 2.757955 2.414682 2.476548 14 C 3.356391 4.910938 2.959368 1.379089 1.913833 15 C 3.719694 3.692194 2.415593 2.485960 2.958847 16 C 3.617485 2.337403 3.602827 2.807133 3.190255 17 C 4.738998 1.344650 3.988954 4.125440 4.396762 18 C 5.668958 2.401970 3.558817 5.043818 5.341558 19 C 5.855250 3.583227 2.339828 4.857224 5.126075 20 C 5.130100 4.058357 1.353598 3.791065 4.065858 21 C 2.869494 4.873879 3.238249 2.400704 3.214715 22 C 1.743803 5.045989 4.663255 2.909004 3.875531 23 C 1.714971 6.074308 7.058854 4.514526 5.441505 24 C 2.543191 6.206846 6.650241 4.946344 5.920676 25 C 3.989219 7.223625 7.696427 6.400977 7.377683 26 C 4.705703 8.068347 9.029870 7.372752 8.335956 27 C 6.079562 9.154378 10.069637 8.703395 9.673068 28 C 6.767531 9.480199 9.958395 9.170683 10.148285 29 C 6.299394 8.779874 8.773059 8.418652 9.386733 30 C 4.984024 7.641918 7.564017 7.034983 8.002535 31 C 8.197070 10.736798 11.212941 10.596755 11.574225 32 H 7.352409 6.862110 5.487153 4.584156 3.633276 33 H 7.406492 7.252945 2.737488 4.923425 4.573392 34 H 3.017568 2.587237 4.482332 2.439881 2.839509 35 H 6.318867 2.661248 4.490208 6.026294 6.368712 36 H 3.733855 5.619410 3.029022 3.327189 4.060494 37 H 2.444681 6.689499 8.096042 5.282427 6.154302 38 H 4.431521 8.051233 9.368678 7.234345 8.165400 39 H 6.775460 9.895534 11.082338 9.497827 10.454979 40 H 7.123141 9.273615 8.913458 9.030817 9.980999 41 H 4.918528 7.251029 6.642742 6.581286 7.521458 42 H 5.267538 6.497722 2.223945 3.351868 3.512623 43 H 4.666390 6.967077 3.798578 2.601320 2.690496 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184397 1.354974 0.000000 9 N 8.197852 6.630637 6.149568 0.000000 10 N 15.698899 14.237257 13.664978 7.611657 0.000000 11 C 1.353763 1.319044 2.091558 7.830989 15.431875 12 C 1.321302 2.197955 1.339578 7.200873 14.602685 13 C 3.608950 2.433213 1.453655 4.892198 12.323594 14 C 4.483207 2.890361 2.442525 3.774905 11.368314 15 C 4.964658 3.795945 3.315071 3.604347 10.971969 16 C 5.587324 4.289895 4.231865 4.024708 11.128864 17 C 6.168454 5.236147 5.156172 4.838972 11.391527 18 C 6.432308 5.899487 5.522319 5.126716 11.275074 19 C 5.688658 5.399949 4.754827 5.073097 11.463858 20 C 4.802683 4.316102 3.553934 4.522397 11.463323 21 C 5.793033 4.353303 3.768812 2.409291 9.945572 22 C 7.090703 5.402221 5.044678 1.299104 8.870260 23 C 9.187277 7.247400 7.169116 2.303199 7.766201 24 C 9.310112 7.570345 7.251756 1.377652 6.860300 25 C 10.641175 8.983549 8.579158 2.458619 5.385856 26 C 11.817349 10.044938 9.752043 3.743088 4.826394 27 C 13.052279 11.344972 10.983828 4.878465 3.505835 28 C 13.232927 11.694421 11.182803 5.072183 2.591208 29 C 12.202584 10.805755 10.184504 4.219946 3.506285 30 C 10.875464 9.433794 8.845807 2.835794 4.827461 31 C 14.591950 13.098997 12.550715 6.472172 1.157525 32 H 2.150516 2.099986 3.132928 8.589261 16.196344 33 H 2.149186 3.226976 2.128953 7.345720 14.520865 34 H 5.902460 4.280909 4.497678 4.101908 11.203616 35 H 7.464421 6.980998 6.605626 5.585786 11.055635 36 H 6.046555 4.896461 4.044330 2.566715 9.704539 37 H 10.040482 8.017359 8.055470 3.346269 7.734421 38 H 11.857259 9.960698 9.809677 4.102905 5.626911 39 H 13.960187 12.182599 11.890671 5.843229 3.488310 40 H 12.521780 11.278947 10.552390 4.848545 3.489127 41 H 10.100693 8.806560 8.111303 2.457398 5.644124 42 H 3.934452 3.309116 2.068717 4.954245 12.123340 43 H 4.151318 2.778070 2.083239 5.079031 12.379893 11 12 13 14 15 11 C 0.000000 12 C 2.092872 0.000000 13 C 3.481927 2.538635 0.000000 14 C 4.070902 3.611980 1.516216 0.000000 15 C 4.720529 4.144230 2.695923 1.567981 0.000000 16 C 5.116305 5.057347 3.898179 2.589651 1.478399 17 C 5.834468 5.739514 4.984160 3.819869 2.449525 18 C 6.397263 5.871727 5.300960 4.368270 2.816588 19 C 5.874454 4.961626 4.502953 3.884546 2.437619 20 C 4.942461 3.921783 3.176033 2.672438 1.468760 21 C 5.500311 4.800125 2.594253 1.467373 1.580384 22 C 6.623031 6.177007 3.871079 2.617121 2.687375 23 C 8.502925 8.397737 6.064540 4.789398 4.902341 24 C 8.808785 8.382797 6.024589 4.833291 4.740823 25 C 10.211192 9.655205 7.301339 6.185115 5.972748 26 C 11.292245 10.882433 8.499366 7.339257 7.181423 27 C 12.584909 12.072725 9.697267 8.585149 8.355008 28 C 12.902947 12.175651 9.859224 8.844170 8.507685 29 C 11.977615 11.100266 8.855050 7.920844 7.522736 30 C 10.613685 9.797219 7.528405 6.552863 6.197588 31 C 14.299411 13.510962 11.215672 10.236604 9.863085 32 H 1.080589 3.137190 4.464569 4.892127 5.500422 33 H 3.150959 1.079889 2.879942 4.054622 4.431495 34 H 5.195499 5.483841 4.174838 2.766727 2.218504 35 H 7.453170 6.918821 6.345325 5.377938 3.813677 36 H 5.973241 4.902667 2.750841 2.174930 2.208856 37 H 9.268193 9.315238 7.001973 5.728550 5.882057 38 H 11.217610 11.003690 8.618601 7.404154 7.350059 39 H 13.432609 13.013965 10.621310 9.482141 9.287233 40 H 12.407943 11.373718 9.223681 8.393302 7.924366 41 H 9.942491 8.981372 6.797479 5.919188 5.502627 42 H 4.148706 2.668291 1.085134 2.174776 2.907740 43 H 3.892966 3.180751 1.092710 2.117060 3.557945 16 17 18 19 20 16 C 0.000000 17 C 1.344238 0.000000 18 C 2.411879 1.446141 0.000000 19 C 2.772565 2.378440 1.349008 0.000000 20 C 2.436824 2.723941 2.345389 1.333447 0.000000 21 C 2.638999 3.742989 4.083554 3.662190 2.647701 22 C 3.118520 4.179431 4.711527 4.633931 3.879996 23 C 4.785074 5.670548 6.419821 6.697436 6.157704 24 C 4.862012 5.630201 6.080590 6.236740 5.774420 25 C 6.107274 6.701700 6.966548 7.141350 6.828284 26 C 7.154937 7.721402 8.096207 8.395755 8.118177 27 C 8.359942 8.825147 9.067429 9.361538 9.174518 28 C 8.658113 9.038454 9.058849 9.245293 9.130528 29 C 7.822598 8.191617 8.070602 8.128201 8.011415 30 C 6.521189 6.991262 6.966751 7.000803 6.782414 31 C 10.017597 10.326251 10.263321 10.451583 10.406106 32 H 5.663754 6.312926 7.000987 6.629931 5.798600 33 H 5.513555 6.102994 5.986161 4.899021 3.914097 34 H 1.081343 2.108004 3.394891 3.853741 3.427198 35 H 3.307618 2.181858 1.088657 2.160202 3.324110 36 H 3.477847 4.397163 4.403678 3.725828 2.718629 37 H 5.620898 6.456207 7.292622 7.671413 7.171144 38 H 7.189977 7.817016 8.373326 8.753874 8.426194 39 H 9.207012 9.664398 9.977391 10.338834 10.161249 40 H 8.326712 8.617668 8.320017 8.282535 8.232126 41 H 5.995678 6.455179 6.287776 6.172248 5.937332 42 H 4.304646 5.236397 5.258214 4.251632 2.951446 43 H 4.680552 5.870350 6.284348 5.535384 4.205928 21 22 23 24 25 21 C 0.000000 22 C 1.477290 0.000000 23 C 3.890044 2.424746 0.000000 24 C 3.615454 2.219636 1.365236 0.000000 25 C 4.864288 3.588323 2.539041 1.474582 0.000000 26 C 6.102825 4.727183 3.023620 2.507567 1.399437 27 C 7.283179 5.975518 4.405993 3.776836 2.419854 28 C 7.447339 6.306966 5.211368 4.269110 2.794648 29 C 6.478529 5.512636 4.953625 3.762258 2.420058 30 C 5.120033 4.128588 3.772885 2.484439 1.398628 31 C 8.822950 7.722900 6.621437 5.702782 4.228332 32 H 6.331534 7.342521 9.050907 9.478853 10.911717 33 H 5.010687 6.458482 8.786999 8.609258 9.786028 34 H 2.952394 3.073178 4.322025 4.697079 6.031820 35 H 4.930166 5.374181 6.847889 6.425669 7.132421 36 H 1.084756 2.125569 4.475310 3.907858 4.939755 37 H 4.931710 3.482992 1.079534 2.208831 2.944551 38 H 6.306999 4.852670 2.724085 2.737087 2.160562 39 H 8.228582 6.869499 5.064276 4.650162 3.401999 40 H 6.932066 6.144219 5.894670 4.629252 3.402384 41 H 4.457887 3.726138 4.039136 2.673902 2.143535 42 H 2.759939 4.148498 6.475229 6.207020 7.351404 43 H 3.058073 4.073729 6.035775 6.087732 7.361536 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783514 2.421102 1.397462 0.000000 30 C 2.409041 2.783321 2.406126 1.384277 0.000000 31 C 3.716908 2.452471 1.433684 2.452539 3.717616 32 H 11.926168 13.247714 13.643757 12.776385 11.401959 33 H 11.074116 12.194461 12.175048 11.023338 9.775596 34 H 6.937135 8.214136 8.682786 7.986940 6.666788 35 H 8.197462 9.055912 8.980222 8.024139 7.046264 36 H 6.270666 7.329714 7.304776 6.205575 4.916421 37 H 2.911663 4.247239 5.289118 5.314835 4.316032 38 H 1.083652 2.128537 3.381992 3.867091 3.397530 39 H 2.144391 1.083716 2.155260 3.402933 3.867032 40 H 3.867359 3.403057 2.154162 1.083850 2.145715 41 H 3.387017 3.865789 3.390331 2.143750 1.082517 42 H 8.631899 9.740236 9.747568 8.640741 7.374723 43 H 8.487654 9.693498 9.917274 8.980395 7.666524 31 32 33 34 35 31 C 0.000000 32 H 15.054435 0.000000 33 H 13.461840 4.166400 0.000000 34 H 10.073088 5.610116 6.085659 0.000000 35 H 10.099045 8.023062 6.978789 4.187796 0.000000 36 H 8.618845 6.900896 4.882255 3.961437 5.184870 37 H 6.628394 9.737036 9.759628 5.032242 7.665533 38 H 4.579112 11.772886 11.295709 6.812557 8.525275 39 H 2.673609 14.052542 13.176727 8.981603 9.940814 40 H 2.673770 13.255254 11.196371 8.610259 8.218092 41 H 4.593546 10.782988 8.885359 6.287876 6.417175 42 H 11.050099 5.198662 2.576486 4.789623 6.248927 43 H 11.272707 4.796773 3.545916 4.768901 7.313931 36 37 38 39 40 36 H 0.000000 37 H 5.545755 0.000000 38 H 6.634037 2.243054 0.000000 39 H 8.333293 4.693596 2.450810 0.000000 40 H 6.514172 6.336645 4.950916 4.297956 0.000000 41 H 4.097700 4.789951 4.289931 4.949505 2.475365 42 H 2.495250 7.476724 8.882264 10.717167 8.887231 43 H 3.194450 6.906387 8.551442 10.578075 9.394580 41 42 43 41 H 0.000000 42 H 6.536229 0.000000 43 H 7.010173 1.774696 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): 0.3202098 0.0637643 0.0616383 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 2859.4085311530 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000115 -0.000116 0.000076 Rot= 1.000000 0.000002 -0.000002 -0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2686. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2757 154. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2686. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2333 1819. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 A.U. after 5 cycles NFock= 5 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 -0.000000681 -0.000000184 -0.000001102 2 9 0.000002465 0.000003033 0.000000234 3 9 0.000003395 0.000000842 -0.000000127 4 8 0.000000432 0.000000574 0.000000840 5 1 -0.000000247 -0.000000346 -0.000001549 6 7 0.000000621 -0.000000116 0.000002605 7 7 -0.000000090 -0.000000787 0.000000929 8 7 -0.000000047 -0.000000982 0.000002136 9 7 -0.000000185 -0.000000370 -0.000000059 10 7 -0.000000104 -0.000001502 -0.000001846 11 6 0.000001436 0.000002221 -0.000000685 12 6 0.000001186 -0.000001014 -0.000003157 13 6 0.000000869 -0.000001036 -0.000000402 14 6 -0.000000763 -0.000001619 0.000000152 15 6 0.000000651 0.000000316 0.000001427 16 6 0.000000225 0.000000418 -0.000000588 17 6 -0.000000392 0.000000759 -0.000000975 18 6 0.000002088 0.000002299 -0.000000078 19 6 -0.000000016 -0.000000013 0.000000825 20 6 -0.000000922 0.000000175 0.000000849 21 6 -0.000000381 0.000000703 -0.000001333 22 6 -0.000000680 -0.000000613 0.000001014 23 6 -0.000000993 -0.000000267 -0.000000680 24 6 -0.000000722 0.000000316 -0.000000455 25 6 -0.000000511 -0.000000682 -0.000000460 26 6 -0.000001662 0.000000345 -0.000000070 27 6 -0.000000815 -0.000000166 -0.000000841 28 6 -0.000000729 0.000000212 0.000000740 29 6 -0.000000620 -0.000001646 0.000000039 30 6 0.000000253 0.000000320 0.000000549 31 6 -0.000001118 0.000000147 0.000000853 32 1 -0.000000073 0.000000144 0.000000183 33 1 0.000001196 -0.000000747 0.000000814 34 1 -0.000000248 0.000001409 -0.000000279 35 1 0.000001747 0.000001006 0.000000032 36 1 0.000000011 -0.000000330 0.000001018 37 1 -0.000001586 0.000000409 -0.000000640 38 1 -0.000001502 -0.000000003 -0.000000875 39 1 -0.000001463 0.000000066 -0.000000449 40 1 -0.000000055 -0.000000501 0.000000466 41 1 -0.000000054 -0.000000738 -0.000000120 42 1 0.000000555 -0.000000810 0.000000586 43 1 -0.000000472 -0.000001241 0.000000475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003395 RMS 0.000001028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002379 RMS 0.000000476 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 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 DE= 1.36D-10 DEPred=-1.05D-10 R=-1.29D+00 Trust test=-1.29D+00 RLast= 5.24D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00089 0.00136 0.00335 0.00435 0.00849 Eigenvalues --- 0.01098 0.01357 0.01563 0.01661 0.01836 Eigenvalues --- 0.01876 0.01956 0.02020 0.02033 0.02099 Eigenvalues --- 0.02125 0.02170 0.02191 0.02192 0.02208 Eigenvalues --- 0.02233 0.02236 0.02295 0.02313 0.02408 Eigenvalues --- 0.02508 0.02548 0.02587 0.02770 0.02804 Eigenvalues --- 0.03068 0.03534 0.03681 0.04085 0.05493 Eigenvalues --- 0.05598 0.05797 0.06237 0.06764 0.07077 Eigenvalues --- 0.07809 0.07840 0.09232 0.10017 0.12519 Eigenvalues --- 0.13018 0.14246 0.15732 0.15884 0.15903 Eigenvalues --- 0.15970 0.15990 0.16002 0.16016 0.16186 Eigenvalues --- 0.16614 0.17508 0.19586 0.20925 0.21462 Eigenvalues --- 0.22030 0.22351 0.22743 0.23086 0.23881 Eigenvalues --- 0.24035 0.24229 0.24360 0.24432 0.24989 Eigenvalues --- 0.25227 0.25707 0.26146 0.27140 0.28415 Eigenvalues --- 0.28938 0.29849 0.30563 0.31849 0.31961 Eigenvalues --- 0.33261 0.33645 0.34413 0.34968 0.35178 Eigenvalues --- 0.35216 0.35371 0.35420 0.35477 0.35513 Eigenvalues --- 0.35570 0.35622 0.35758 0.35910 0.36025 Eigenvalues --- 0.36051 0.36275 0.36628 0.41093 0.42255 Eigenvalues --- 0.42781 0.43352 0.45694 0.46116 0.46781 Eigenvalues --- 0.47117 0.47319 0.48247 0.49249 0.50976 Eigenvalues --- 0.51131 0.51440 0.52000 0.52970 0.53710 Eigenvalues --- 0.55837 0.56976 0.58165 0.60064 0.63282 Eigenvalues --- 0.64818 0.68397 1.34892 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-1.15366097D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32366 0.67634 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012077 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 3.29531 0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.24082 0.00000 0.00000 0.00000 0.00000 3.24083 R3 2.54102 -0.00000 -0.00000 -0.00000 -0.00000 2.54102 R4 2.55793 0.00000 0.00000 0.00000 0.00001 2.55794 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60610 -0.00000 -0.00000 -0.00000 -0.00000 2.60610 R7 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R8 2.49690 -0.00000 -0.00000 -0.00000 -0.00000 2.49690 R9 2.56053 -0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53144 0.00000 0.00000 0.00000 0.00000 2.53144 R12 2.74701 -0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 -0.00000 -0.00000 -0.00000 2.45495 R14 2.60339 -0.00000 -0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 0.00000 -0.00000 0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 0.00000 0.00000 0.00000 0.00000 2.86523 R19 2.05061 0.00000 0.00000 -0.00000 -0.00000 2.05061 R20 2.06492 -0.00000 -0.00000 -0.00000 -0.00000 2.06492 R21 2.96305 0.00000 0.00000 0.00001 0.00001 2.96306 R22 2.77293 0.00000 0.00000 -0.00000 -0.00000 2.77293 R23 2.79377 0.00000 0.00000 -0.00000 -0.00000 2.79377 R24 2.77556 0.00000 0.00000 -0.00000 -0.00000 2.77555 R25 2.98649 -0.00000 -0.00001 -0.00000 -0.00001 2.98648 R26 2.54024 -0.00000 0.00000 0.00000 0.00000 2.54024 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73281 -0.00000 -0.00000 -0.00000 -0.00000 2.73281 R29 2.54925 -0.00000 -0.00000 0.00000 -0.00000 2.54925 R30 2.05726 -0.00000 -0.00000 0.00000 -0.00000 2.05726 R31 2.51985 0.00000 -0.00000 0.00000 0.00000 2.51985 R32 2.79167 0.00000 0.00000 -0.00000 0.00000 2.79168 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 0.00000 0.00000 -0.00000 0.00000 2.04781 R41 2.64280 -0.00000 -0.00000 0.00000 0.00000 2.64280 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 -0.00000 -0.00000 -0.00000 -0.00000 2.64082 R44 2.70927 -0.00000 -0.00000 -0.00000 -0.00000 2.70927 R45 2.61590 -0.00000 -0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 -0.00000 -0.00000 0.00000 -0.00000 1.55364 A2 1.86980 0.00000 0.00000 -0.00000 0.00000 1.86980 A3 1.79678 0.00000 0.00000 0.00000 0.00000 1.79678 A4 1.79616 -0.00000 -0.00000 -0.00000 -0.00000 1.79616 A5 1.90786 -0.00000 -0.00000 -0.00000 -0.00000 1.90786 A6 2.09492 -0.00000 -0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 0.00000 -0.00000 0.00000 -0.00000 1.95486 A9 1.99788 0.00000 0.00000 0.00000 0.00000 1.99789 A10 2.15940 0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12590 -0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21201 -0.00000 0.00000 -0.00000 0.00000 2.21201 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93105 -0.00000 -0.00000 -0.00000 -0.00000 1.93105 A16 1.88965 0.00000 0.00000 0.00000 0.00000 1.88965 A17 1.90190 0.00000 0.00000 -0.00000 0.00000 1.90190 A18 1.96151 0.00000 0.00000 0.00000 0.00000 1.96152 A19 1.87389 -0.00000 -0.00000 -0.00000 -0.00001 1.87388 A20 1.90506 0.00000 0.00000 0.00000 0.00000 1.90506 A21 1.97115 -0.00000 -0.00000 -0.00000 -0.00001 1.97114 A22 2.00504 0.00000 0.00000 -0.00000 0.00000 2.00504 A23 2.00654 0.00000 0.00000 -0.00000 -0.00000 2.00654 A24 2.12704 0.00000 0.00000 0.00000 0.00000 2.12704 A25 2.10826 0.00000 0.00000 0.00000 0.00001 2.10827 A26 2.03172 -0.00000 -0.00000 -0.00000 -0.00000 2.03171 A27 2.15129 0.00000 -0.00000 -0.00000 -0.00000 2.15129 A28 1.94692 -0.00000 -0.00000 0.00000 0.00000 1.94692 A29 2.08076 0.00000 0.00000 0.00001 0.00001 2.08076 A30 2.10293 -0.00000 0.00000 -0.00000 -0.00000 2.10293 A31 2.10028 -0.00000 -0.00000 -0.00000 -0.00000 2.10028 A32 2.08293 0.00000 0.00000 0.00000 0.00000 2.08293 A33 2.09989 0.00000 -0.00000 -0.00000 -0.00000 2.09989 A34 2.10750 0.00000 0.00000 -0.00000 0.00000 2.10750 A35 2.07241 -0.00000 -0.00000 -0.00000 -0.00000 2.07241 A36 2.08696 0.00000 0.00000 0.00000 0.00000 2.08696 A37 2.03471 -0.00000 -0.00000 0.00000 0.00000 2.03472 A38 2.06157 -0.00000 -0.00000 -0.00000 -0.00000 2.06156 A39 2.17204 0.00000 0.00000 -0.00000 0.00000 2.17204 A40 2.12815 0.00000 0.00000 -0.00000 -0.00000 2.12814 A41 2.05348 0.00000 0.00000 -0.00000 -0.00000 2.05348 A42 2.11355 -0.00000 -0.00000 -0.00000 -0.00000 2.11354 A43 2.10864 -0.00000 0.00000 0.00000 0.00000 2.10865 A44 2.18929 -0.00000 -0.00000 0.00000 -0.00000 2.18929 A45 2.02629 0.00000 0.00000 -0.00000 0.00000 2.02630 A46 2.14646 0.00000 0.00000 0.00000 0.00000 2.14647 A47 1.92983 -0.00000 0.00000 -0.00000 -0.00000 1.92983 A48 1.94079 -0.00000 -0.00000 -0.00000 -0.00000 1.94079 A49 1.98896 0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19489 0.00000 -0.00000 0.00000 -0.00000 2.19489 A51 2.09905 -0.00000 -0.00000 -0.00000 -0.00000 2.09905 A52 1.93382 0.00000 0.00000 -0.00000 0.00000 1.93382 A53 2.10020 0.00000 0.00000 0.00000 0.00000 2.10020 A54 2.24915 -0.00000 -0.00000 -0.00000 -0.00000 2.24914 A55 1.99344 -0.00000 -0.00000 0.00000 -0.00000 1.99344 A56 2.07772 -0.00000 -0.00000 -0.00000 -0.00000 2.07771 A57 2.21203 0.00000 0.00000 0.00000 0.00000 2.21203 A58 2.12019 0.00000 0.00000 0.00000 0.00000 2.12019 A59 2.08866 -0.00000 -0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 -0.00000 -0.00000 0.00000 -0.00000 2.07433 A61 2.10873 0.00000 0.00000 -0.00000 0.00000 2.10874 A62 2.10157 -0.00000 -0.00000 -0.00000 -0.00000 2.10157 A63 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 A64 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A65 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A66 2.09412 -0.00000 -0.00000 -0.00000 -0.00000 2.09412 A67 2.09399 -0.00000 -0.00000 -0.00000 -0.00000 2.09399 A68 2.09391 -0.00000 -0.00000 -0.00000 -0.00000 2.09391 A69 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A70 2.09018 0.00000 0.00000 0.00000 0.00000 2.09018 A71 2.09369 -0.00000 -0.00000 -0.00000 -0.00000 2.09369 A72 2.09932 -0.00000 0.00000 0.00000 0.00000 2.09932 A73 2.10883 -0.00000 -0.00000 -0.00000 -0.00000 2.10883 A74 2.07645 -0.00000 -0.00000 -0.00000 -0.00000 2.07645 A75 2.09790 0.00000 0.00000 0.00000 0.00000 2.09791 A76 3.14156 -0.00000 -0.00000 -0.00000 -0.00000 3.14156 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00921 -0.00000 -0.00000 0.00000 -0.00000 0.00921 D2 3.12519 -0.00000 -0.00001 0.00000 -0.00001 3.12518 D3 -0.00784 0.00000 0.00000 -0.00000 0.00000 -0.00784 D4 3.14005 -0.00000 -0.00002 -0.00000 -0.00002 3.14003 D5 -0.81323 -0.00000 -0.00001 -0.00000 -0.00001 -0.81323 D6 1.73357 -0.00000 -0.00001 -0.00000 -0.00001 1.73356 D7 2.95457 -0.00000 -0.00001 -0.00001 -0.00001 2.95455 D8 -0.00820 -0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D9 3.13399 -0.00000 -0.00000 -0.00000 -0.00000 3.13399 D10 0.00769 -0.00000 -0.00000 0.00000 0.00000 0.00769 D11 -3.13187 0.00000 0.00000 0.00000 0.00000 -3.13187 D12 -0.00009 -0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D13 3.12651 -0.00000 -0.00001 -0.00001 -0.00001 3.12650 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00525 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00506 0.00000 0.00000 -0.00000 0.00000 -0.00506 D17 3.13459 0.00000 -0.00000 0.00000 -0.00000 3.13459 D18 -3.12955 0.00000 0.00001 0.00001 0.00001 -3.12954 D19 0.01010 0.00000 0.00001 0.00001 0.00001 0.01012 D20 -0.87101 0.00000 0.00000 -0.00001 -0.00000 -0.87101 D21 -3.02768 0.00000 0.00000 -0.00001 -0.00001 -3.02769 D22 1.18541 -0.00000 -0.00000 -0.00001 -0.00001 1.18540 D23 2.25194 0.00000 -0.00000 -0.00001 -0.00002 2.25192 D24 0.09527 0.00000 -0.00000 -0.00001 -0.00002 0.09525 D25 -1.97483 -0.00000 -0.00001 -0.00002 -0.00002 -1.97485 D26 -0.00786 -0.00000 0.00000 -0.00000 0.00000 -0.00786 D27 -3.12540 0.00000 0.00001 -0.00000 0.00001 -3.12539 D28 0.00161 0.00000 -0.00000 0.00000 -0.00000 0.00161 D29 -3.14061 0.00000 0.00001 0.00000 0.00001 -3.14060 D30 1.14998 -0.00000 0.00000 0.00000 0.00001 1.14999 D31 -1.34990 -0.00000 0.00000 0.00001 0.00001 -1.34989 D32 -2.65846 0.00000 0.00000 0.00001 0.00001 -2.65844 D33 -3.01856 0.00000 0.00000 0.00001 0.00001 -3.01855 D34 0.76475 -0.00000 0.00000 0.00001 0.00001 0.76477 D35 -0.54381 0.00000 0.00001 0.00001 0.00001 -0.54379 D36 -0.92350 0.00000 0.00000 0.00001 0.00001 -0.92349 D37 2.85981 -0.00000 0.00000 0.00001 0.00001 2.85982 D38 1.55125 0.00000 0.00001 0.00001 0.00001 1.55126 D39 -0.03815 -0.00000 -0.00000 -0.00001 -0.00001 -0.03817 D40 -2.56369 -0.00000 0.00000 -0.00000 -0.00000 -2.56369 D41 2.45036 -0.00000 -0.00000 -0.00001 -0.00002 2.45034 D42 -0.07518 -0.00000 -0.00000 -0.00001 -0.00001 -0.07519 D43 0.10050 0.00000 0.00000 0.00001 0.00001 0.10051 D44 2.67380 -0.00000 -0.00000 0.00000 0.00000 2.67380 D45 -2.36171 0.00000 0.00000 0.00001 0.00001 -2.36170 D46 0.21159 0.00000 -0.00000 0.00000 0.00000 0.21159 D47 -2.85277 0.00000 0.00001 0.00002 0.00003 -2.85274 D48 0.30326 0.00000 0.00001 0.00002 0.00003 0.30329 D49 -0.25742 0.00000 0.00000 0.00001 0.00002 -0.25740 D50 2.89861 0.00000 0.00001 0.00001 0.00002 2.89863 D51 2.32167 -0.00000 0.00001 0.00002 0.00003 2.32169 D52 -0.80549 -0.00000 0.00001 0.00002 0.00003 -0.80546 D53 0.03072 -0.00000 -0.00001 -0.00002 -0.00003 0.03069 D54 3.04231 -0.00000 -0.00001 -0.00002 -0.00002 3.04229 D55 -2.52081 -0.00000 -0.00000 -0.00002 -0.00002 -2.52083 D56 0.49078 0.00000 -0.00000 -0.00001 -0.00001 0.49077 D57 1.19139 0.00000 -0.00001 -0.00003 -0.00003 1.19136 D58 -2.08021 0.00000 -0.00000 -0.00002 -0.00003 -2.08023 D59 -0.21487 0.00000 0.00000 -0.00001 -0.00001 -0.21488 D60 -2.56671 0.00000 0.00000 -0.00001 -0.00000 -2.56671 D61 2.31335 -0.00000 0.00000 0.00000 0.00001 2.31336 D62 -0.03849 0.00000 0.00001 0.00000 0.00001 -0.03848 D63 3.13313 0.00000 0.00000 -0.00000 0.00000 3.13313 D64 -0.20400 -0.00000 -0.00000 -0.00000 -0.00001 -0.20401 D65 -0.02304 0.00000 -0.00000 -0.00000 -0.00000 -0.02304 D66 2.92302 -0.00000 -0.00001 -0.00000 -0.00001 2.92301 D67 -2.84900 -0.00000 -0.00001 -0.00001 -0.00001 -2.84901 D68 0.46869 -0.00000 -0.00000 -0.00001 -0.00001 0.46868 D69 0.48420 0.00000 -0.00000 -0.00000 -0.00000 0.48420 D70 -2.48129 0.00000 0.00000 -0.00001 -0.00000 -2.48130 D71 -0.25703 0.00000 0.00000 0.00000 0.00001 -0.25702 D72 2.69608 0.00000 -0.00000 0.00000 0.00000 2.69608 D73 2.76701 -0.00000 -0.00000 0.00001 0.00001 2.76702 D74 -0.24008 -0.00000 -0.00000 0.00001 0.00000 -0.24008 D75 -0.09118 0.00000 0.00005 -0.00002 0.00003 -0.09115 D76 3.02332 -0.00000 0.00004 -0.00002 0.00003 3.02334 D77 1.24779 0.00000 0.00005 -0.00001 0.00004 1.24784 D78 -1.92089 0.00000 0.00005 -0.00001 0.00003 -1.92086 D79 -2.68779 0.00000 0.00005 -0.00001 0.00004 -2.68775 D80 0.42671 0.00000 0.00004 -0.00001 0.00003 0.42674 D81 0.00534 -0.00000 -0.00000 -0.00000 -0.00000 0.00534 D82 -3.13556 -0.00000 -0.00001 -0.00000 -0.00001 -3.13557 D83 3.13996 0.00000 0.00002 -0.00000 0.00002 3.13998 D84 -0.00095 -0.00000 0.00001 -0.00000 0.00001 -0.00094 D85 3.14109 0.00000 0.00016 0.00000 0.00016 3.14125 D86 -0.00052 0.00000 0.00016 0.00000 0.00016 -0.00035 D87 -0.00121 0.00000 0.00017 0.00000 0.00017 -0.00105 D88 3.14036 0.00000 0.00017 0.00000 0.00017 3.14053 D89 -3.14151 0.00000 0.00001 0.00000 0.00001 -3.14150 D90 0.00023 0.00000 0.00002 0.00000 0.00002 0.00025 D91 0.00010 -0.00000 0.00001 -0.00000 0.00001 0.00010 D92 -3.14135 -0.00000 0.00002 -0.00000 0.00002 -3.14133 D93 -3.14142 -0.00000 -0.00001 -0.00000 -0.00001 -3.14144 D94 0.00010 0.00000 -0.00001 0.00000 -0.00001 0.00009 D95 0.00015 -0.00000 -0.00001 -0.00000 -0.00001 0.00014 D96 -3.14151 0.00000 -0.00000 0.00000 -0.00000 -3.14151 D97 -0.00023 0.00000 -0.00000 0.00000 -0.00000 -0.00023 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14122 0.00000 -0.00001 0.00000 -0.00001 3.14120 D100 -0.00025 -0.00000 -0.00001 -0.00000 -0.00001 -0.00026 D101 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14159 0.00000 -0.00001 0.00000 -0.00001 3.14158 D104 0.00020 -0.00000 -0.00001 -0.00000 -0.00001 0.00019 D105 0.00012 -0.00000 0.00000 -0.00000 0.00000 0.00013 D106 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D111 3.14147 0.00000 0.00001 0.00000 0.00001 3.14148 D112 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000690 0.000006 NO RMS Displacement 0.000121 0.000004 NO Predicted change in Energy=-1.523638D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732964 5.276226 7.319060 2 9 0 -1.124200 7.878412 3.771748 3 9 0 3.834163 9.718476 3.960948 4 8 0 3.139130 5.677429 4.877613 5 1 0 3.376317 5.429709 3.957946 6 7 0 5.318615 7.406524 0.969555 7 7 0 4.495094 6.001970 2.519048 8 7 0 4.997056 7.113096 3.110138 9 7 0 2.016959 7.547545 8.471808 10 7 0 -0.448102 9.374166 15.437742 11 6 0 4.708260 6.228164 1.237144 12 6 0 5.478258 7.936426 2.169368 13 6 0 4.934058 7.260085 4.554969 14 6 0 3.530423 6.987306 5.059263 15 6 0 2.380806 8.044521 4.920492 16 6 0 1.044591 7.520274 4.566436 17 6 0 0.090868 8.347831 4.105415 18 6 0 0.283471 9.778362 4.193747 19 6 0 1.558941 10.217535 4.182554 20 6 0 2.589600 9.395878 4.384304 21 6 0 3.039574 7.615157 6.291357 22 6 0 2.290470 6.927916 7.363240 23 6 0 1.089985 5.482142 8.895545 24 6 0 1.333188 6.743674 9.357344 25 6 0 0.942602 7.293541 10.668635 26 6 0 0.246668 6.522421 11.606437 27 6 0 -0.113141 7.052105 12.832614 28 6 0 0.221117 8.374168 13.142855 29 6 0 0.916071 9.154775 12.215175 30 6 0 1.270751 8.614334 10.991104 31 6 0 -0.149254 8.927514 14.412533 32 1 0 4.413411 5.519012 0.476986 33 1 0 5.925085 8.892318 2.399100 34 1 0 0.837681 6.466692 4.694707 35 1 0 -0.579331 10.398594 4.430513 36 1 0 3.646628 8.420320 6.691224 37 1 0 0.580395 4.667298 9.387216 38 1 0 -0.020211 5.496167 11.383100 39 1 0 -0.652059 6.446642 13.551935 40 1 0 1.174963 10.179351 12.455904 41 1 0 1.809002 9.212619 10.267099 42 1 0 5.278735 8.256699 4.810850 43 1 0 5.595399 6.522601 5.016230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245778 0.000000 3 F 5.951936 5.292164 0.000000 4 O 2.845862 4.923743 4.201596 0.000000 5 H 3.744497 5.126936 4.313138 0.981535 0.000000 6 N 7.596794 7.041649 4.061669 4.797169 4.075634 7 N 5.585355 6.055308 4.040832 2.739853 1.910386 8 N 5.634129 6.204290 2.977281 2.938877 2.485833 9 N 2.562884 5.662766 5.325695 4.204146 5.167982 10 N 9.352174 11.780909 12.254515 11.749487 12.726769 11 C 6.837271 6.570017 4.512808 4.002310 3.132788 12 C 6.900958 6.794369 3.014715 4.231924 3.728378 13 C 4.671499 6.139891 2.757955 2.414678 2.476545 14 C 3.356387 4.910935 2.959366 1.379088 1.913833 15 C 3.719716 3.692191 2.415594 2.485964 2.958848 16 C 3.617534 2.337402 3.602835 2.807134 3.190246 17 C 4.739067 1.344648 3.988960 4.125438 4.396744 18 C 5.669025 2.401965 3.558819 5.043819 5.341543 19 C 5.855296 3.583226 2.339829 4.857228 5.126069 20 C 5.130122 4.058355 1.353601 3.791068 4.065858 21 C 2.869495 4.873885 3.238229 2.400703 3.214714 22 C 1.743802 5.046012 4.663240 2.909001 3.875529 23 C 1.714972 6.074374 7.058845 4.514522 5.441503 24 C 2.543192 6.206873 6.650218 4.946342 5.920674 25 C 3.989221 7.223628 7.696395 6.400976 7.377682 26 C 4.705707 8.068479 9.029861 7.372749 8.335955 27 C 6.079566 9.154470 10.069618 8.703393 9.673067 28 C 6.767534 9.480154 9.958348 9.170684 10.148286 29 C 6.299396 8.779708 8.772985 8.418654 9.386733 30 C 4.984026 7.641759 7.563948 7.034986 8.002535 31 C 8.197073 10.736733 11.212888 10.596755 11.574225 32 H 7.352396 6.862023 5.487169 4.584147 3.633266 33 H 7.406484 7.252902 2.737492 4.923422 4.573389 34 H 3.017610 2.587235 4.482344 2.439889 2.839511 35 H 6.318945 2.661236 4.490209 6.026297 6.368697 36 H 3.733847 5.619413 3.028991 3.327190 4.060497 37 H 2.444684 6.689573 8.096035 5.282425 6.154302 38 H 4.431525 8.051495 9.368694 7.234339 8.165399 39 H 6.775465 9.895704 11.082333 9.497824 10.454979 40 H 7.123143 9.273351 8.913362 9.030822 9.981000 41 H 4.918527 7.250750 6.642643 6.581290 7.521456 42 H 5.267526 6.497724 2.223941 3.351866 3.512622 43 H 4.666356 6.967063 3.798577 2.601305 2.690484 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197842 6.630634 6.149571 0.000000 10 N 15.698887 14.237259 13.664992 7.611656 0.000000 11 C 1.353761 1.319045 2.091558 7.830979 15.431863 12 C 1.321300 2.197955 1.339580 7.200872 14.602691 13 C 3.608950 2.433212 1.453655 4.892211 12.323625 14 C 4.483200 2.890358 2.442524 3.774904 11.368315 15 C 4.964641 3.795940 3.315071 3.604333 10.971929 16 C 5.587286 4.289874 4.231853 4.024696 11.128807 17 C 6.168388 5.236108 5.156145 4.838975 11.391466 18 C 6.432239 5.899451 5.522294 5.126727 11.275016 19 C 5.688610 5.399929 4.754813 5.073099 11.463802 20 C 4.802662 4.316097 3.553932 4.522382 11.463271 21 C 5.793024 4.353300 3.768813 2.409290 9.945570 22 C 7.090693 5.402217 5.044678 1.299104 8.870259 23 C 9.187267 7.247393 7.169111 2.303199 7.766203 24 C 9.310101 7.570341 7.251757 1.377652 6.860300 25 C 10.641165 8.983547 8.579162 2.458619 5.385856 26 C 11.817340 10.044931 9.752035 3.743088 4.826391 27 C 13.052270 11.344967 10.983823 4.878465 3.505832 28 C 13.232916 11.694422 11.182813 5.072183 2.591207 29 C 12.202570 10.805760 10.184526 4.219945 3.506286 30 C 10.875451 9.433799 8.845829 2.835792 4.827462 31 C 14.591937 13.098999 12.550727 6.472172 1.157524 32 H 2.150516 2.099985 3.132927 8.589244 16.196319 33 H 2.149183 3.226976 2.128954 7.345723 14.520877 34 H 5.902441 4.280903 4.497677 4.101881 11.203546 35 H 7.464347 6.980959 6.605602 5.585810 11.055576 36 H 6.046554 4.896465 4.044338 2.566717 9.704546 37 H 10.040473 8.017354 8.055466 3.346268 7.734421 38 H 11.857252 9.960685 9.809655 4.102906 5.626908 39 H 13.960179 12.182591 11.890659 5.843230 3.488304 40 H 12.521766 11.278958 10.552424 4.848544 3.489129 41 H 10.100677 8.806569 8.111336 2.457395 5.644127 42 H 3.934454 3.309116 2.068717 4.954260 12.123376 43 H 4.151325 2.778065 2.083239 5.079051 12.379953 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481926 2.538638 0.000000 14 C 4.070896 3.611978 1.516217 0.000000 15 C 4.720514 4.144222 2.695931 1.567986 0.000000 16 C 5.116269 5.057324 3.898177 2.589651 1.478398 17 C 5.834405 5.739469 4.984153 3.819868 2.449523 18 C 6.397200 5.871682 5.300958 4.368272 2.816589 19 C 5.874413 4.961594 4.502956 3.884551 2.437623 20 C 4.942444 3.921771 3.176038 2.672440 1.468760 21 C 5.500302 4.800123 2.594260 1.467373 1.580380 22 C 6.623022 6.177005 3.871083 2.617121 2.687375 23 C 8.502915 8.397732 6.064535 4.789396 4.902352 24 C 8.808774 8.382795 6.024595 4.833290 4.740818 25 C 10.211181 9.655206 7.301352 6.185115 5.972733 26 C 11.292238 10.882427 8.499352 7.339254 7.181448 27 C 12.584900 12.072720 9.697261 8.585146 8.355019 28 C 12.902936 12.175655 9.859249 8.844171 8.507655 29 C 11.977600 11.100277 8.855101 7.920847 7.522666 30 C 10.613671 9.797229 7.528455 6.552868 6.197519 31 C 14.299399 13.510967 11.215701 10.236605 9.863048 32 H 1.080589 3.137188 4.464567 4.892118 5.500402 33 H 3.150956 1.079889 2.879946 4.054621 4.431489 34 H 5.195481 5.483832 4.174842 2.766730 2.218503 35 H 7.453101 6.918774 6.345328 5.377945 3.813679 36 H 5.973240 4.902673 2.750856 2.174932 2.208851 37 H 9.268185 9.315234 7.001967 5.728549 5.882069 38 H 11.217606 11.003676 8.618559 7.404148 7.350122 39 H 13.432603 13.013957 10.621289 9.482138 9.287265 40 H 12.407926 11.373736 9.223756 8.393309 7.924266 41 H 9.942472 8.981389 6.797558 5.919194 5.502510 42 H 4.148707 2.668297 1.085134 2.174779 2.907754 43 H 3.892967 3.180761 1.092710 2.117056 3.557951 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446139 0.000000 19 C 2.772569 2.378442 1.349008 0.000000 20 C 2.436825 2.723940 2.345386 1.333447 0.000000 21 C 2.638999 3.742997 4.083568 3.662198 2.647696 22 C 3.118528 4.179454 4.711557 4.633950 3.879996 23 C 4.785105 5.670605 6.419881 6.697474 6.157716 24 C 4.862016 5.630226 6.080622 6.236756 5.774416 25 C 6.107261 6.701704 6.966560 7.141349 6.828267 26 C 7.154999 7.721511 8.096324 8.395831 8.118207 27 C 8.359978 8.825222 9.067513 9.361589 9.174531 28 C 8.658072 9.038418 9.058818 9.245257 9.130489 29 C 7.822488 8.191479 8.070461 8.128084 8.011327 30 C 6.521079 6.991128 6.966616 7.000690 6.782328 31 C 10.017545 10.326199 10.263273 10.451534 10.406058 32 H 5.663709 6.312851 7.000913 6.629883 5.798578 33 H 5.513536 6.102956 5.986121 4.898992 3.914086 34 H 1.081342 2.108004 3.394889 3.853744 3.427200 35 H 3.307616 2.181854 1.088657 2.160202 3.324109 36 H 3.477845 4.397169 4.403690 3.725834 2.718621 37 H 5.620932 6.456267 7.292685 7.671453 7.171157 38 H 7.190113 7.817226 8.373542 8.754022 8.426268 39 H 9.207090 9.664533 9.977537 10.338930 10.161289 40 H 8.326547 8.617447 8.319782 8.282344 8.231995 41 H 5.995491 6.454936 6.287520 6.172040 5.937187 42 H 4.304653 5.236403 5.258225 4.251647 2.951460 43 H 4.680547 5.870341 6.284348 5.535390 4.205933 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615455 2.219636 1.365237 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102825 4.727184 3.023624 2.507568 1.399437 27 C 7.283179 5.975518 4.405997 3.776837 2.419854 28 C 7.447337 6.306966 5.211372 4.269111 2.794649 29 C 6.478527 5.512634 4.953627 3.762258 2.420057 30 C 5.120031 4.128587 3.772886 2.484439 1.398628 31 C 8.822948 7.722899 6.621439 5.702782 4.228332 32 H 6.331521 7.342505 9.050892 9.478836 10.911699 33 H 5.010686 6.458482 8.786996 8.609259 9.786032 34 H 2.952388 3.073173 4.322040 4.697066 6.031790 35 H 4.930186 5.374221 6.847965 6.425716 7.132447 36 H 1.084756 2.125568 4.475304 3.907856 4.939755 37 H 4.931711 3.482991 1.079533 2.208830 2.944551 38 H 6.307000 4.852672 2.724089 2.737088 2.160561 39 H 8.228583 6.869501 5.064281 4.650164 3.402000 40 H 6.932064 6.144217 5.894671 4.629253 3.402384 41 H 4.457883 3.726134 4.039135 2.673900 2.143534 42 H 2.759949 4.148504 6.475224 6.207028 7.351419 43 H 3.058082 4.073732 6.035760 6.087740 7.361559 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421101 1.397462 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452470 1.433683 2.452539 3.717616 32 H 11.926159 13.247701 13.643735 12.776354 11.401930 33 H 11.074109 12.194457 12.175057 11.023358 9.775614 34 H 6.937176 8.214152 8.682731 7.986824 6.666673 35 H 8.197614 9.056027 8.980196 8.023981 7.046115 36 H 6.270651 7.329703 7.304779 6.205594 4.916442 37 H 2.911666 4.247241 5.289120 5.314835 4.316033 38 H 1.083652 2.128537 3.381992 3.867090 3.397530 39 H 2.144391 1.083716 2.155259 3.402931 3.867033 40 H 3.867358 3.403056 2.154161 1.083851 2.145715 41 H 3.387016 3.865789 3.390332 2.143751 1.082517 42 H 8.631884 9.740230 9.747596 8.640799 7.374780 43 H 8.487624 9.693486 9.917321 8.980493 7.666619 31 32 33 34 35 31 C 0.000000 32 H 15.054410 0.000000 33 H 13.461850 4.166399 0.000000 34 H 10.073024 5.610090 6.085652 0.000000 35 H 10.098998 8.022977 6.978749 4.187789 0.000000 36 H 8.618850 6.900891 4.882262 3.961430 5.184892 37 H 6.628396 9.737024 9.759625 5.032261 7.665613 38 H 4.579111 11.772886 11.295691 6.812671 8.525542 39 H 2.673606 14.052536 13.176717 8.981659 9.941004 40 H 2.673769 13.255217 11.196402 8.610097 8.217817 41 H 4.593547 10.782949 8.885389 6.287697 6.416884 42 H 11.050130 5.198662 2.576493 4.789632 6.248945 43 H 11.272761 4.796772 3.545930 4.768897 7.313937 36 37 38 39 40 36 H 0.000000 37 H 5.545749 0.000000 38 H 6.634009 2.243056 0.000000 39 H 8.333275 4.693601 2.450812 0.000000 40 H 6.514203 6.336645 4.950915 4.297954 0.000000 41 H 4.097742 4.789949 4.289930 4.949505 2.475367 42 H 2.495266 7.476719 8.882220 10.717145 8.887316 43 H 3.194472 6.906369 8.551355 10.578032 9.394723 41 42 43 41 H 0.000000 42 H 6.536321 0.000000 43 H 7.010323 1.774698 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): 0.3202110 0.0637646 0.0616382 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 2859.4090855396 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000087 0.000088 -0.000059 Rot= 1.000000 -0.000002 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2280. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3247 355. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2280. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2225 2132. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000000925 -0.000000073 -0.000000564 2 9 0.000000996 0.000002152 -0.000000304 3 9 0.000001680 0.000000027 0.000000442 4 8 -0.000000211 0.000000182 -0.000000197 5 1 -0.000000382 -0.000000085 -0.000000474 6 7 0.000000794 -0.000000119 0.000000875 7 7 -0.000000030 -0.000000024 0.000000188 8 7 0.000000271 -0.000000551 0.000000720 9 7 -0.000000295 -0.000000272 -0.000000002 10 7 -0.000000454 -0.000000854 -0.000000693 11 6 0.000000584 0.000000267 0.000000012 12 6 0.000000954 -0.000000517 0.000000054 13 6 0.000000388 -0.000000721 0.000000219 14 6 -0.000000274 -0.000000607 0.000000107 15 6 0.000000800 0.000000376 0.000000515 16 6 0.000000118 0.000000869 -0.000000341 17 6 0.000000555 0.000001044 -0.000000350 18 6 0.000001655 0.000001729 0.000000091 19 6 0.000001108 0.000000406 0.000000580 20 6 0.000000751 0.000000384 0.000000329 21 6 0.000000157 0.000000103 -0.000000181 22 6 -0.000000470 -0.000000237 0.000000160 23 6 -0.000001124 0.000000107 -0.000000652 24 6 -0.000000713 -0.000000073 -0.000000305 25 6 -0.000000671 -0.000000287 -0.000000313 26 6 -0.000001208 0.000000008 -0.000000504 27 6 -0.000001121 -0.000000087 -0.000000456 28 6 -0.000000697 -0.000000293 0.000000040 29 6 -0.000000320 -0.000000711 0.000000175 30 6 -0.000000186 -0.000000413 0.000000081 31 6 -0.000000849 -0.000000308 0.000000309 32 1 0.000000136 0.000000255 -0.000000026 33 1 0.000001236 -0.000000619 0.000000881 34 1 -0.000000123 0.000000952 -0.000000417 35 1 0.000001566 0.000001447 0.000000088 36 1 0.000000314 -0.000000507 0.000000582 37 1 -0.000001587 0.000000217 -0.000000775 38 1 -0.000001558 -0.000000002 -0.000000792 39 1 -0.000001518 -0.000000072 -0.000000629 40 1 0.000000121 -0.000000653 0.000000374 41 1 0.000000120 -0.000000543 0.000000155 42 1 0.000000535 -0.000000821 0.000000608 43 1 -0.000000121 -0.000001079 0.000000393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002152 RMS 0.000000678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000703 RMS 0.000000106 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 26 28 39 106 107 109 111 116 117 118 124 125 DE= -1.33D-10 DEPred=-1.52D-10 R= 8.74D-01 Trust test= 8.74D-01 RLast= 3.65D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00078 0.00195 0.00267 0.00356 0.00791 Eigenvalues --- 0.01062 0.01317 0.01534 0.01664 0.01832 Eigenvalues --- 0.01875 0.01945 0.02003 0.02034 0.02078 Eigenvalues --- 0.02121 0.02166 0.02170 0.02195 0.02207 Eigenvalues --- 0.02233 0.02237 0.02291 0.02342 0.02411 Eigenvalues --- 0.02503 0.02566 0.02582 0.02750 0.02795 Eigenvalues --- 0.02969 0.03486 0.03727 0.04089 0.05520 Eigenvalues --- 0.05593 0.05736 0.06403 0.06729 0.07062 Eigenvalues --- 0.07553 0.07738 0.09161 0.09875 0.12263 Eigenvalues --- 0.12971 0.14062 0.15486 0.15866 0.15914 Eigenvalues --- 0.15960 0.15992 0.16002 0.16016 0.16139 Eigenvalues --- 0.16662 0.17600 0.19558 0.20779 0.21363 Eigenvalues --- 0.21966 0.22324 0.22681 0.23092 0.23885 Eigenvalues --- 0.24044 0.24220 0.24250 0.24444 0.24988 Eigenvalues --- 0.25152 0.25647 0.26054 0.27056 0.28219 Eigenvalues --- 0.28869 0.29775 0.30548 0.31769 0.32184 Eigenvalues --- 0.33131 0.33905 0.34407 0.34991 0.35069 Eigenvalues --- 0.35176 0.35341 0.35420 0.35435 0.35481 Eigenvalues --- 0.35550 0.35591 0.35773 0.35893 0.35991 Eigenvalues --- 0.36033 0.36239 0.36518 0.40920 0.42112 Eigenvalues --- 0.42772 0.43331 0.43806 0.46106 0.46744 Eigenvalues --- 0.47046 0.47228 0.48203 0.49191 0.50182 Eigenvalues --- 0.51208 0.51230 0.51472 0.53039 0.53746 Eigenvalues --- 0.55703 0.56168 0.56994 0.59621 0.60678 Eigenvalues --- 0.64813 0.66419 1.37124 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-8.41816835D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.85385 0.14615 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002251 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.24083 0.00000 -0.00000 0.00000 0.00000 3.24083 R3 2.54102 -0.00000 0.00000 -0.00000 -0.00000 2.54101 R4 2.55794 0.00000 -0.00000 0.00000 0.00000 2.55794 R5 1.85483 0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60610 -0.00000 0.00000 -0.00000 -0.00000 2.60610 R7 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49690 -0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 0.00000 -0.00000 0.00000 -0.00000 2.49263 R11 2.53144 0.00000 -0.00000 0.00000 0.00000 2.53144 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60338 -0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86523 -0.00000 -0.00000 0.00000 0.00000 2.86524 R19 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96306 0.00000 -0.00000 -0.00000 -0.00000 2.96306 R22 2.77293 0.00000 0.00000 0.00000 0.00000 2.77293 R23 2.79377 0.00000 0.00000 0.00000 0.00000 2.79377 R24 2.77555 0.00000 0.00000 0.00000 0.00000 2.77556 R25 2.98648 -0.00000 0.00000 -0.00000 -0.00000 2.98648 R26 2.54024 -0.00000 -0.00000 -0.00000 -0.00000 2.54024 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73281 0.00000 0.00000 0.00000 0.00000 2.73281 R29 2.54925 -0.00000 0.00000 -0.00000 -0.00000 2.54925 R30 2.05726 -0.00000 0.00000 -0.00000 -0.00000 2.05726 R31 2.51985 -0.00000 -0.00000 -0.00000 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1.79678 0.00000 -0.00000 0.00000 0.00000 1.79678 A4 1.79616 -0.00000 0.00000 0.00000 0.00000 1.79616 A5 1.90786 -0.00000 0.00000 -0.00000 -0.00000 1.90786 A6 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28028 0.00000 -0.00000 0.00000 -0.00000 2.28028 A8 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A9 1.99789 0.00000 -0.00000 -0.00000 -0.00000 1.99789 A10 2.15941 0.00000 -0.00000 0.00000 0.00000 2.15941 A11 2.12589 -0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 0.00000 -0.00000 0.00000 0.00000 1.92604 A13 2.21201 0.00000 -0.00000 0.00000 0.00000 2.21201 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93105 -0.00000 0.00000 -0.00000 -0.00000 1.93105 A16 1.88965 0.00000 -0.00000 -0.00000 -0.00000 1.88965 A17 1.90190 0.00000 -0.00000 0.00000 0.00000 1.90190 A18 1.96152 0.00000 -0.00000 -0.00000 -0.00000 1.96151 A19 1.87388 0.00000 0.00000 0.00000 0.00000 1.87389 A20 1.90506 0.00000 -0.00000 0.00000 0.00000 1.90506 A21 1.97114 -0.00000 0.00000 -0.00000 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0.00000 2.12019 A59 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 -0.00000 0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 0.00000 -0.00000 0.00000 0.00000 2.10874 A62 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A63 2.07288 0.00000 -0.00000 0.00000 0.00000 2.07288 A64 2.09030 0.00000 -0.00000 0.00000 0.00000 2.09030 A65 2.09876 0.00000 -0.00000 0.00000 0.00000 2.09876 A66 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A67 2.09399 -0.00000 0.00000 -0.00000 -0.00000 2.09399 A68 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09528 0.00000 -0.00000 0.00000 0.00000 2.09528 A70 2.09018 0.00000 -0.00000 0.00000 0.00000 2.09018 A71 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A72 2.09932 0.00000 -0.00000 0.00000 0.00000 2.09932 A73 2.10883 -0.00000 0.00000 -0.00000 0.00000 2.10883 A74 2.07645 -0.00000 0.00000 -0.00000 -0.00000 2.07645 A75 2.09791 0.00000 -0.00000 0.00000 0.00000 2.09791 A76 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 A77 3.14184 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0.00001 3.04230 D55 -2.52083 0.00000 0.00000 0.00002 0.00002 -2.52081 D56 0.49077 0.00000 0.00000 0.00001 0.00001 0.49078 D57 1.19136 0.00000 0.00000 0.00002 0.00003 1.19138 D58 -2.08023 0.00000 0.00000 0.00001 0.00002 -2.08021 D59 -0.21488 0.00000 0.00000 0.00000 0.00001 -0.21488 D60 -2.56671 0.00000 0.00000 0.00001 0.00001 -2.56671 D61 2.31336 -0.00000 -0.00000 0.00000 -0.00000 2.31336 D62 -0.03848 0.00000 -0.00000 0.00000 -0.00000 -0.03848 D63 3.13313 0.00000 -0.00000 0.00000 0.00000 3.13313 D64 -0.20401 -0.00000 0.00000 0.00000 0.00000 -0.20400 D65 -0.02304 0.00000 0.00000 0.00000 0.00000 -0.02304 D66 2.92301 -0.00000 0.00000 -0.00000 0.00000 2.92301 D67 -2.84901 -0.00000 0.00000 0.00000 0.00000 -2.84901 D68 0.46868 -0.00000 0.00000 0.00000 0.00001 0.46869 D69 0.48420 0.00000 0.00000 0.00000 0.00000 0.48420 D70 -2.48130 0.00000 0.00000 0.00001 0.00001 -2.48129 D71 -0.25702 0.00000 -0.00000 0.00000 -0.00000 -0.25702 D72 2.69608 -0.00000 -0.00000 -0.00000 -0.00000 2.69608 D73 2.76702 -0.00000 -0.00000 -0.00001 -0.00002 2.76701 D74 -0.24008 -0.00000 -0.00000 -0.00001 -0.00001 -0.24008 D75 -0.09115 0.00000 -0.00000 0.00002 0.00002 -0.09113 D76 3.02334 0.00000 -0.00000 0.00002 0.00002 3.02336 D77 1.24784 0.00000 -0.00001 0.00002 0.00002 1.24785 D78 -1.92086 0.00000 -0.00001 0.00002 0.00001 -1.92084 D79 -2.68775 0.00000 -0.00001 0.00002 0.00002 -2.68773 D80 0.42674 0.00000 -0.00000 0.00002 0.00002 0.42676 D81 0.00534 0.00000 0.00000 -0.00000 -0.00000 0.00534 D82 -3.13557 -0.00000 0.00000 -0.00000 -0.00000 -3.13558 D83 3.13998 0.00000 -0.00000 0.00000 -0.00000 3.13998 D84 -0.00094 -0.00000 -0.00000 -0.00000 -0.00000 -0.00094 D85 3.14125 -0.00000 -0.00002 -0.00000 -0.00002 3.14123 D86 -0.00035 -0.00000 -0.00002 0.00000 -0.00002 -0.00038 D87 -0.00105 -0.00000 -0.00002 0.00000 -0.00002 -0.00107 D88 3.14053 0.00000 -0.00003 0.00000 -0.00002 3.14051 D89 -3.14150 0.00000 -0.00000 0.00000 -0.00000 -3.14150 D90 0.00025 0.00000 -0.00000 0.00000 -0.00000 0.00025 D91 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D92 -3.14133 -0.00000 -0.00000 -0.00000 -0.00000 -3.14133 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 D95 0.00014 -0.00000 0.00000 -0.00000 0.00000 0.00014 D96 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D98 3.14149 -0.00000 -0.00000 0.00000 0.00000 3.14149 D99 3.14120 0.00000 0.00000 0.00000 0.00000 3.14121 D100 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14158 0.00000 0.00000 -0.00000 0.00000 3.14158 D104 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 0.00000 -0.00000 -0.00000 -0.00000 0.00013 D106 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 D108 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 0.00000 -0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 -0.00000 0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.556436D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733000 5.276213 7.319070 2 9 0 -1.124211 7.878419 3.771802 3 9 0 3.834153 9.718470 3.960913 4 8 0 3.139138 5.677426 4.877606 5 1 0 3.376321 5.429708 3.957937 6 7 0 5.318611 7.406522 0.969544 7 7 0 4.495086 6.001974 2.519038 8 7 0 4.997054 7.113097 3.110127 9 7 0 2.016967 7.547542 8.471806 10 7 0 -0.448139 9.374179 15.437719 11 6 0 4.708251 6.228165 1.237134 12 6 0 5.478260 7.936424 2.169356 13 6 0 4.934062 7.260087 4.554959 14 6 0 3.530429 6.987303 5.059258 15 6 0 2.380813 8.044518 4.920497 16 6 0 1.044592 7.520274 4.566454 17 6 0 0.090862 8.347833 4.105454 18 6 0 0.283468 9.778365 4.193796 19 6 0 1.558938 10.217532 4.182582 20 6 0 2.589601 9.395875 4.384306 21 6 0 3.039588 7.615152 6.291357 22 6 0 2.290487 6.927910 7.363242 23 6 0 1.090014 5.482131 8.895551 24 6 0 1.333201 6.743669 9.357344 25 6 0 0.942604 7.293540 10.668629 26 6 0 0.246649 6.522428 11.606423 27 6 0 -0.113168 7.052116 12.832596 28 6 0 0.221099 8.374176 13.142841 29 6 0 0.916072 9.154774 12.215168 30 6 0 1.270762 8.614330 10.991102 31 6 0 -0.149282 8.927526 14.412513 32 1 0 4.413395 5.519014 0.476978 33 1 0 5.925092 8.892314 2.399087 34 1 0 0.837685 6.466690 4.694720 35 1 0 -0.579329 10.398596 4.430586 36 1 0 3.646644 8.420314 6.691225 37 1 0 0.580432 4.667285 9.387227 38 1 0 -0.020239 5.496177 11.383082 39 1 0 -0.652101 6.446659 13.551911 40 1 0 1.174970 10.179348 12.455900 41 1 0 1.809027 9.212609 10.267103 42 1 0 5.278734 8.256704 4.810836 43 1 0 5.595407 6.522608 5.016218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245783 0.000000 3 F 5.951950 5.292157 0.000000 4 O 2.845864 4.923750 4.201596 0.000000 5 H 3.744500 5.126950 4.313131 0.981535 0.000000 6 N 7.596795 7.041683 4.061651 4.797169 4.075632 7 N 5.585351 6.055325 4.040814 2.739848 1.910380 8 N 5.634128 6.204306 2.977271 2.938875 2.485831 9 N 2.562884 5.662730 5.325715 4.204149 5.167985 10 N 9.352174 11.780832 12.254535 11.749490 12.726772 11 C 6.837271 6.570045 4.512787 4.002307 3.132785 12 C 6.900960 6.794396 3.014706 4.231924 3.728377 13 C 4.671495 6.139897 2.757958 2.414678 2.476546 14 C 3.356386 4.910937 2.959372 1.379088 1.913834 15 C 3.719721 3.692192 2.415598 2.485965 2.958849 16 C 3.617542 2.337401 3.602832 2.807139 3.190253 17 C 4.739071 1.344647 3.988955 4.125443 4.396755 18 C 5.669026 2.401965 3.558818 5.043823 5.341553 19 C 5.855295 3.583222 2.339830 4.857227 5.126071 20 C 5.130129 4.058354 1.353602 3.791069 4.065858 21 C 2.869496 4.873878 3.238247 2.400705 3.214717 22 C 1.743803 5.045996 4.663258 2.909004 3.875532 23 C 1.714972 6.074355 7.058861 4.514525 5.441506 24 C 2.543193 6.206836 6.650238 4.946345 5.920677 25 C 3.989221 7.223575 7.696414 6.400979 7.377685 26 C 4.705708 8.068411 9.029877 7.372754 8.335959 27 C 6.079567 9.154396 10.069635 8.703398 9.673071 28 C 6.767535 9.480085 9.958368 9.170688 10.148289 29 C 6.299396 8.779651 8.773008 8.418657 9.386736 30 C 4.984026 7.641712 7.563971 7.034989 8.002537 31 C 8.197073 10.736659 11.212907 10.596759 11.574228 32 H 7.352394 6.862051 5.487145 4.584142 3.633260 33 H 7.406487 7.252930 2.737492 4.923424 4.573389 34 H 3.017621 2.587236 4.482339 2.439892 2.839516 35 H 6.318940 2.661238 4.490209 6.026298 6.368705 36 H 3.733845 5.619407 3.029022 3.327192 4.060500 37 H 2.444684 6.689558 8.096051 5.282427 6.154305 38 H 4.431526 8.051423 9.368708 7.234344 8.165403 39 H 6.775467 9.895623 11.082349 9.497830 10.454984 40 H 7.123143 9.273299 8.913387 9.030825 9.981002 41 H 4.918526 7.250716 6.642669 6.581291 7.521457 42 H 5.267523 6.497722 2.223948 3.351866 3.512623 43 H 4.666350 6.967070 3.798582 2.601308 2.690489 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197845 6.630633 6.149574 0.000000 10 N 15.698891 14.237259 13.664997 7.611656 0.000000 11 C 1.353761 1.319045 2.091558 7.830979 15.431862 12 C 1.321300 2.197955 1.339581 7.200878 14.602698 13 C 3.608950 2.433212 1.453655 4.892214 12.323633 14 C 4.483202 2.890355 2.442524 3.774906 11.368317 15 C 4.964647 3.795937 3.315072 3.604325 10.971915 16 C 5.587302 4.289878 4.231860 4.024678 11.128774 17 C 6.168416 5.236120 5.156158 4.838943 11.391406 18 C 6.432271 5.899464 5.522308 5.126691 11.274946 19 C 5.688632 5.399933 4.754820 5.073073 11.463756 20 C 4.802668 4.316093 3.553933 4.522378 11.463258 21 C 5.793027 4.353298 3.768813 2.409291 9.945570 22 C 7.090697 5.402215 5.044679 1.299104 8.870258 23 C 9.187269 7.247391 7.169111 2.303199 7.766203 24 C 9.310105 7.570340 7.251759 1.377652 6.860300 25 C 10.641168 8.983546 8.579165 2.458619 5.385856 26 C 11.817344 10.044931 9.752040 3.743088 4.826390 27 C 13.052273 11.344967 10.983829 4.878465 3.505831 28 C 13.232919 11.694421 11.182818 5.072183 2.591207 29 C 12.202573 10.805759 10.184529 4.219944 3.506286 30 C 10.875454 9.433797 8.845831 2.835792 4.827462 31 C 14.591940 13.098998 12.550731 6.472171 1.157524 32 H 2.150516 2.099985 3.132928 8.589241 16.196314 33 H 2.149183 3.226975 2.128954 7.345731 14.520888 34 H 5.902450 4.280903 4.497680 4.101869 11.203521 35 H 7.464383 6.980973 6.605616 5.585760 11.055479 36 H 6.046559 4.896464 4.044340 2.566719 9.704549 37 H 10.040475 8.017351 8.055466 3.346268 7.734421 38 H 11.857256 9.960686 9.809661 4.102906 5.626907 39 H 13.960182 12.182592 11.890666 5.843230 3.488302 40 H 12.521769 11.278956 10.552426 4.848543 3.489130 41 H 10.100679 8.806565 8.111335 2.457393 5.644128 42 H 3.934453 3.309116 2.068717 4.954264 12.123385 43 H 4.151324 2.778070 2.083239 5.079056 12.379968 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070895 3.611981 1.516217 0.000000 15 C 4.720515 4.144229 2.695928 1.567984 0.000000 16 C 5.116279 5.057338 3.898179 2.589652 1.478400 17 C 5.834426 5.739494 4.984158 3.819870 2.449525 18 C 6.397224 5.871709 5.300961 4.368273 2.816590 19 C 5.874426 4.961614 4.502955 3.884548 2.437619 20 C 4.942444 3.921779 3.176036 2.672440 1.468761 21 C 5.500303 4.800127 2.594259 1.467374 1.580378 22 C 6.623022 6.177009 3.871083 2.617121 2.687373 23 C 8.502915 8.397735 6.064534 4.789396 4.902351 24 C 8.808774 8.382800 6.024598 4.833291 4.740813 25 C 10.211181 9.655212 7.301357 6.185116 5.972724 26 C 11.292237 10.882434 8.499360 7.339256 7.181436 27 C 12.584900 12.072728 9.697271 8.585149 8.355005 28 C 12.902935 12.175662 9.859256 8.844173 8.507642 29 C 11.977599 11.100282 8.855105 7.920848 7.522657 30 C 10.613670 9.797234 7.528458 6.552868 6.197511 31 C 14.299398 13.510973 11.215708 10.236607 9.863035 32 H 1.080589 3.137188 4.464567 4.892116 5.500402 33 H 3.150956 1.079889 2.879945 4.054625 4.431498 34 H 5.195485 5.483841 4.174843 2.766730 2.218505 35 H 7.453129 6.918803 6.345327 5.377941 3.813677 36 H 5.973243 4.902679 2.750855 2.174935 2.208852 37 H 9.268184 9.315237 7.001966 5.728549 5.882070 38 H 11.217606 11.003683 8.618570 7.404151 7.350109 39 H 13.432603 13.013964 10.621301 9.482141 9.287251 40 H 12.407926 11.373741 9.223759 8.393310 7.924257 41 H 9.942471 8.981393 6.797556 5.919194 5.502506 42 H 4.148706 2.668296 1.085134 2.174779 2.907747 43 H 3.892970 3.180758 1.092710 2.117057 3.557947 16 17 18 19 20 16 C 0.000000 17 C 1.344238 0.000000 18 C 2.411880 1.446141 0.000000 19 C 2.772564 2.378438 1.349006 0.000000 20 C 2.436824 2.723940 2.345388 1.333446 0.000000 21 C 2.638996 3.742991 4.083559 3.662190 2.647698 22 C 3.118521 4.179440 4.711540 4.633937 3.879998 23 C 4.785099 5.670589 6.419863 6.697461 6.157718 24 C 4.861999 5.630195 6.080587 6.236733 5.774413 25 C 6.107238 6.701662 6.966512 7.141316 6.828260 26 C 7.154969 7.721458 8.096266 8.395791 8.118196 27 C 8.359946 8.825164 9.067449 9.361546 9.174518 28 C 8.658043 9.038364 9.058755 9.245216 9.130477 29 C 7.822464 8.191434 8.070407 8.128048 8.011319 30 C 6.521060 6.991090 6.966570 7.000660 6.782323 31 C 10.017514 10.326141 10.263205 10.451489 10.406045 32 H 5.663717 6.312872 7.000937 6.629894 5.798577 33 H 5.513552 6.102982 5.986150 4.899016 3.914098 34 H 1.081342 2.108004 3.394890 3.853739 3.427199 35 H 3.307615 2.181855 1.088657 2.160202 3.324110 36 H 3.477844 4.397164 4.403682 3.725829 2.718628 37 H 5.620929 6.456256 7.292671 7.671443 7.171161 38 H 7.190080 7.817171 8.373482 8.753981 8.426255 39 H 9.207054 9.664471 9.977468 10.338882 10.161274 40 H 8.326526 8.617406 8.319731 8.282311 8.231989 41 H 5.995478 6.454908 6.287485 6.172018 5.937186 42 H 4.304650 5.236400 5.258220 4.251639 2.951453 43 H 4.680550 5.870346 6.284349 5.535386 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864287 3.588322 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447338 6.306966 5.211373 4.269112 2.794650 29 C 6.478526 5.512633 4.953627 3.762258 2.420058 30 C 5.120030 4.128586 3.772886 2.484439 1.398628 31 C 8.822947 7.722898 6.621440 5.702782 4.228332 32 H 6.331520 7.342504 9.050890 9.478833 10.911696 33 H 5.010692 6.458488 8.787000 8.609266 9.786040 34 H 2.952388 3.073170 4.322038 4.697054 6.031773 35 H 4.930171 5.374195 6.847937 6.425667 7.132379 36 H 1.084756 2.125568 4.475302 3.907857 4.939757 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228584 6.869501 5.064283 4.650165 3.402000 40 H 6.932063 6.144216 5.894671 4.629253 3.402384 41 H 4.457881 3.726132 4.039133 2.673899 2.143534 42 H 2.759946 4.148504 6.475224 6.207031 7.351425 43 H 3.058079 4.073732 6.035760 6.087745 7.361567 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397462 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433683 2.452539 3.717616 32 H 11.926155 13.247697 13.643731 12.776351 11.401927 33 H 11.074119 12.194467 12.175067 11.023367 9.775622 34 H 6.937152 8.214127 8.682709 7.986807 6.666659 35 H 8.197533 9.055937 8.980108 8.023904 7.046049 36 H 6.270654 7.329706 7.304782 6.205595 4.916442 37 H 2.911666 4.247242 5.289120 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144392 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631894 9.740240 9.747604 8.640803 7.374783 43 H 8.487639 9.693502 9.917333 8.980499 7.666623 31 32 33 34 35 31 C 0.000000 32 H 15.054406 0.000000 33 H 13.461860 4.166399 0.000000 34 H 10.073000 5.610093 6.085663 0.000000 35 H 10.098903 8.023006 6.978779 4.187789 0.000000 36 H 8.618852 6.900892 4.882269 3.961431 5.184875 37 H 6.628396 9.737022 9.759629 5.032262 7.665589 38 H 4.579111 11.772882 11.295701 6.812644 8.525461 39 H 2.673605 14.052532 13.176728 8.981631 9.940908 40 H 2.673769 13.255214 11.196410 8.610082 8.217743 41 H 4.593547 10.782946 8.885395 6.287689 6.416832 42 H 11.050139 5.198662 2.576492 4.789629 6.248935 43 H 11.272775 4.796776 3.545923 4.768900 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634013 2.243057 0.000000 39 H 8.333279 4.693602 2.450813 0.000000 40 H 6.514204 6.336645 4.950915 4.297953 0.000000 41 H 4.097740 4.789947 4.289929 4.949505 2.475368 42 H 2.495265 7.476719 8.882232 10.717157 8.887319 43 H 3.194466 6.906368 8.551374 10.578052 9.394727 41 42 43 41 H 0.000000 42 H 6.536319 0.000000 43 H 7.010319 1.774698 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): 0.3202117 0.0637647 0.0616382 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 2859.4096134189 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000029 -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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 189. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2867 931. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 189. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2488 1412. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000000968 0.000000267 -0.000000534 2 9 0.000000547 0.000001884 -0.000000524 3 9 0.000001302 -0.000000056 0.000000770 4 8 -0.000000441 -0.000000009 -0.000000017 5 1 -0.000000403 0.000000103 -0.000000299 6 7 0.000000826 -0.000000171 0.000000530 7 7 0.000000086 -0.000000187 0.000000111 8 7 0.000000438 -0.000000384 0.000000302 9 7 -0.000000167 -0.000000234 -0.000000081 10 7 -0.000000601 -0.000000535 -0.000000084 11 6 0.000000446 0.000000118 0.000000045 12 6 0.000000871 -0.000000394 0.000000638 13 6 0.000000250 -0.000000724 0.000000398 14 6 0.000000229 -0.000000088 0.000000142 15 6 0.000000113 0.000000281 -0.000000012 16 6 0.000000549 0.000000845 -0.000000129 17 6 0.000000869 0.000001646 -0.000000134 18 6 0.000001077 0.000000819 0.000000108 19 6 0.000001608 0.000001185 0.000000296 20 6 0.000001270 0.000000014 0.000000555 21 6 0.000000068 -0.000000367 0.000000155 22 6 -0.000000336 -0.000000194 -0.000000230 23 6 -0.000001266 -0.000000006 -0.000000567 24 6 -0.000000720 -0.000000176 -0.000000247 25 6 -0.000000736 -0.000000225 -0.000000238 26 6 -0.000001226 -0.000000123 -0.000000381 27 6 -0.000001071 -0.000000108 -0.000000483 28 6 -0.000000677 -0.000000262 -0.000000035 29 6 -0.000000333 -0.000000664 0.000000161 30 6 -0.000000254 -0.000000269 0.000000110 31 6 -0.000000636 -0.000000706 -0.000000370 32 1 0.000000212 0.000000318 -0.000000012 33 1 0.000001229 -0.000000685 0.000000800 34 1 -0.000000117 0.000001056 -0.000000393 35 1 0.000001529 0.000001608 0.000000030 36 1 0.000000351 -0.000000538 0.000000344 37 1 -0.000001586 0.000000158 -0.000000800 38 1 -0.000001527 -0.000000000 -0.000000745 39 1 -0.000001477 -0.000000155 -0.000000671 40 1 0.000000136 -0.000000648 0.000000300 41 1 0.000000079 -0.000000484 0.000000229 42 1 0.000000610 -0.000000893 0.000000617 43 1 -0.000000153 -0.000001018 0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001884 RMS 0.000000658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000316 RMS 0.000000077 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 28 39 106 109 111 116 117 118 124 126 DE= -1.64D-11 DEPred=-1.56D-11 R= 1.05D+00 Trust test= 1.05D+00 RLast= 9.46D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00031 0.00183 0.00302 0.00321 0.00797 Eigenvalues --- 0.01032 0.01398 0.01526 0.01641 0.01840 Eigenvalues --- 0.01875 0.01935 0.02005 0.02034 0.02089 Eigenvalues --- 0.02117 0.02162 0.02169 0.02194 0.02210 Eigenvalues --- 0.02233 0.02240 0.02298 0.02320 0.02400 Eigenvalues --- 0.02459 0.02553 0.02589 0.02725 0.02813 Eigenvalues --- 0.03061 0.03377 0.03815 0.04107 0.05431 Eigenvalues --- 0.05598 0.05638 0.06155 0.06676 0.06880 Eigenvalues --- 0.07521 0.07730 0.09165 0.10032 0.12435 Eigenvalues --- 0.12928 0.14196 0.15399 0.15857 0.15922 Eigenvalues --- 0.15954 0.16000 0.16002 0.16016 0.16151 Eigenvalues --- 0.16689 0.17588 0.18857 0.20675 0.21313 Eigenvalues --- 0.22021 0.22390 0.22687 0.23100 0.23946 Eigenvalues --- 0.23964 0.24172 0.24300 0.24447 0.24980 Eigenvalues --- 0.25133 0.25552 0.26045 0.27087 0.27903 Eigenvalues --- 0.28861 0.29695 0.30512 0.31469 0.32198 Eigenvalues --- 0.33188 0.33692 0.34414 0.34861 0.35004 Eigenvalues --- 0.35205 0.35282 0.35398 0.35428 0.35480 Eigenvalues --- 0.35550 0.35579 0.35776 0.35896 0.36008 Eigenvalues --- 0.36056 0.36281 0.36426 0.40533 0.42045 Eigenvalues --- 0.42773 0.43221 0.44725 0.46113 0.46850 Eigenvalues --- 0.46931 0.47444 0.48281 0.48795 0.49926 Eigenvalues --- 0.51097 0.51214 0.51486 0.53105 0.53720 Eigenvalues --- 0.55379 0.56924 0.57306 0.59428 0.61111 Eigenvalues --- 0.64785 0.66691 1.34792 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-1.31415786D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.04126 0.95874 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001645 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 -0.00000 0.00000 -0.00000 3.29531 R2 3.24083 0.00000 -0.00000 0.00000 -0.00000 3.24083 R3 2.54101 0.00000 0.00000 -0.00000 0.00000 2.54102 R4 2.55794 -0.00000 -0.00000 0.00000 -0.00000 2.55794 R5 1.85483 0.00000 -0.00000 0.00000 -0.00000 1.85483 R6 2.60610 -0.00000 0.00000 -0.00000 0.00000 2.60610 R7 2.55824 -0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49689 -0.00000 0.00000 -0.00000 0.00000 2.49690 R9 2.56053 0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53144 -0.00000 -0.00000 0.00000 -0.00000 2.53144 R12 2.74701 0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 0.00000 -0.00000 0.00000 2.45495 R14 2.60338 0.00000 0.00000 -0.00000 0.00000 2.60338 R15 2.18740 -0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 0.00000 -0.00000 2.04069 R18 2.86524 0.00000 -0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 -0.00000 -0.00000 0.00000 -0.00000 2.05061 R20 2.06492 -0.00000 -0.00000 0.00000 0.00000 2.06492 R21 2.96306 0.00000 0.00000 -0.00000 0.00000 2.96306 R22 2.77293 -0.00000 -0.00000 0.00000 -0.00000 2.77293 R23 2.79377 -0.00000 -0.00000 0.00000 -0.00000 2.79377 R24 2.77556 -0.00000 -0.00000 0.00000 -0.00000 2.77556 R25 2.98648 0.00000 0.00000 -0.00000 0.00000 2.98648 R26 2.54024 0.00000 0.00000 -0.00000 0.00000 2.54024 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73281 -0.00000 -0.00000 0.00000 -0.00000 2.73281 R29 2.54925 0.00000 0.00000 -0.00000 0.00000 2.54925 R30 2.05726 0.00000 0.00000 -0.00000 0.00000 2.05726 R31 2.51985 0.00000 0.00000 -0.00000 0.00000 2.51985 R32 2.79168 -0.00000 -0.00000 0.00000 -0.00000 2.79168 R33 2.04989 -0.00000 -0.00000 0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 -0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 -0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 0.00000 0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 -0.00000 0.00000 0.00000 2.04781 R41 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 0.00000 -0.00000 0.00000 2.64082 R44 2.70927 -0.00000 0.00000 -0.00000 0.00000 2.70927 R45 2.61590 -0.00000 -0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 -0.00000 0.00000 0.00000 2.04566 A1 1.55364 0.00000 0.00000 -0.00000 0.00000 1.55364 A2 1.86980 -0.00000 -0.00000 0.00000 0.00000 1.86980 A3 1.79678 0.00000 -0.00000 0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 -0.00000 0.00000 -0.00000 1.79616 A5 1.90786 -0.00000 0.00000 -0.00000 0.00000 1.90786 A6 2.09492 0.00000 -0.00000 0.00000 -0.00000 2.09492 A7 2.28028 -0.00000 0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 0.00000 -0.00000 0.00000 0.00000 1.95486 A9 1.99789 -0.00000 0.00000 -0.00000 -0.00000 1.99789 A10 2.15941 0.00000 -0.00000 0.00000 -0.00000 2.15941 A11 2.12589 -0.00000 0.00000 -0.00000 0.00000 2.12589 A12 1.92604 0.00000 -0.00000 0.00000 -0.00000 1.92604 A13 2.21201 -0.00000 -0.00000 0.00000 -0.00000 2.21201 A14 2.14513 0.00000 0.00000 -0.00000 0.00000 2.14513 A15 1.93105 0.00000 0.00000 -0.00000 -0.00000 1.93105 A16 1.88965 -0.00000 0.00000 -0.00000 0.00000 1.88965 A17 1.90190 -0.00000 -0.00000 0.00000 -0.00000 1.90190 A18 1.96151 -0.00000 0.00000 -0.00000 0.00000 1.96151 A19 1.87389 -0.00000 -0.00000 0.00000 0.00000 1.87389 A20 1.90506 0.00000 -0.00000 0.00000 -0.00000 1.90506 A21 1.97114 0.00000 -0.00000 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3.14156 A77 3.14184 0.00000 -0.00000 0.00000 -0.00000 3.14184 D1 0.00921 -0.00000 -0.00000 -0.00000 -0.00000 0.00920 D2 3.12518 -0.00000 0.00000 -0.00000 -0.00000 3.12518 D3 -0.00784 0.00000 -0.00000 0.00000 -0.00000 -0.00784 D4 3.14003 0.00000 -0.00000 -0.00000 -0.00000 3.14003 D5 -0.81323 -0.00000 0.00000 -0.00000 -0.00000 -0.81324 D6 1.73356 -0.00000 -0.00000 -0.00000 -0.00000 1.73356 D7 2.95455 0.00000 -0.00000 0.00000 -0.00000 2.95455 D8 -0.00820 0.00000 -0.00000 0.00000 -0.00000 -0.00820 D9 3.13399 0.00000 0.00000 -0.00000 0.00000 3.13399 D10 0.00769 -0.00000 0.00000 -0.00000 0.00000 0.00769 D11 -3.13187 -0.00000 -0.00000 0.00000 0.00000 -3.13187 D12 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D13 3.12650 0.00000 -0.00000 0.00000 0.00000 3.12650 D14 0.00525 -0.00000 0.00000 -0.00000 -0.00000 0.00525 D15 -3.13693 -0.00000 -0.00000 0.00000 -0.00000 -3.13693 D16 -0.00506 0.00000 -0.00000 0.00000 -0.00000 -0.00506 D17 3.13459 0.00000 0.00000 -0.00000 -0.00000 3.13459 D18 -3.12954 -0.00000 0.00000 -0.00000 -0.00000 -3.12954 D19 0.01011 -0.00000 0.00000 -0.00000 -0.00000 0.01011 D20 -0.87100 -0.00000 -0.00001 0.00001 -0.00000 -0.87101 D21 -3.02768 -0.00000 -0.00001 0.00001 -0.00000 -3.02768 D22 1.18541 -0.00000 -0.00001 0.00001 -0.00000 1.18541 D23 2.25193 -0.00000 -0.00001 0.00001 -0.00000 2.25193 D24 0.09526 -0.00000 -0.00001 0.00001 -0.00000 0.09526 D25 -1.97484 -0.00000 -0.00001 0.00001 -0.00000 -1.97484 D26 -0.00786 0.00000 0.00000 -0.00000 0.00000 -0.00786 D27 -3.12539 0.00000 0.00000 0.00000 0.00000 -3.12539 D28 0.00162 -0.00000 -0.00000 0.00000 -0.00000 0.00161 D29 -3.14060 -0.00000 -0.00000 0.00000 -0.00000 -3.14060 D30 1.14998 -0.00000 0.00000 -0.00000 0.00000 1.14998 D31 -1.34989 -0.00000 0.00001 -0.00000 0.00000 -1.34989 D32 -2.65845 -0.00000 0.00000 -0.00000 0.00000 -2.65845 D33 -3.01855 0.00000 0.00001 -0.00000 0.00000 -3.01855 D34 0.76476 -0.00000 0.00001 -0.00001 0.00000 0.76476 D35 -0.54380 -0.00000 0.00001 -0.00000 0.00000 -0.54380 D36 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-0.00001 0.00001 -0.00000 3.04229 D55 -2.52081 -0.00000 -0.00002 0.00001 -0.00001 -2.52081 D56 0.49078 -0.00000 -0.00001 0.00001 -0.00000 0.49078 D57 1.19138 -0.00000 -0.00002 0.00002 -0.00001 1.19137 D58 -2.08021 -0.00000 -0.00002 0.00001 -0.00001 -2.08022 D59 -0.21488 0.00000 -0.00001 0.00000 -0.00000 -0.21488 D60 -2.56671 -0.00000 -0.00001 0.00000 -0.00000 -2.56671 D61 2.31336 0.00000 0.00000 0.00000 0.00000 2.31336 D62 -0.03848 0.00000 0.00000 -0.00000 0.00000 -0.03848 D63 3.13313 -0.00000 -0.00000 0.00000 -0.00000 3.13313 D64 -0.20400 -0.00000 -0.00000 0.00000 -0.00000 -0.20401 D65 -0.02304 -0.00000 -0.00000 0.00000 0.00000 -0.02304 D66 2.92301 0.00000 -0.00000 0.00000 0.00000 2.92301 D67 -2.84901 0.00000 -0.00000 0.00000 -0.00000 -2.84901 D68 0.46869 -0.00000 -0.00001 0.00000 -0.00000 0.46869 D69 0.48420 -0.00000 -0.00000 0.00000 -0.00000 0.48420 D70 -2.48129 -0.00000 -0.00001 0.00000 -0.00000 -2.48129 D71 -0.25702 0.00000 0.00000 0.00000 0.00000 -0.25702 D72 2.69608 0.00000 0.00000 -0.00000 0.00000 2.69608 D73 2.76701 0.00000 0.00001 -0.00001 0.00000 2.76701 D74 -0.24008 0.00000 0.00001 -0.00001 0.00000 -0.24008 D75 -0.09113 -0.00000 -0.00002 0.00001 -0.00001 -0.09114 D76 3.02336 -0.00000 -0.00002 0.00001 -0.00001 3.02335 D77 1.24785 0.00000 -0.00001 0.00001 -0.00001 1.24784 D78 -1.92084 -0.00000 -0.00001 0.00001 -0.00001 -1.92085 D79 -2.68773 0.00000 -0.00002 0.00001 -0.00001 -2.68774 D80 0.42676 -0.00000 -0.00002 0.00001 -0.00001 0.42675 D81 0.00534 0.00000 0.00000 -0.00000 0.00000 0.00534 D82 -3.13558 0.00000 0.00000 -0.00000 0.00000 -3.13558 D83 3.13998 -0.00000 0.00000 0.00000 0.00000 3.13998 D84 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D85 3.14123 0.00000 0.00002 0.00000 0.00003 3.14126 D86 -0.00038 0.00000 0.00002 0.00000 0.00003 -0.00035 D87 -0.00107 0.00000 0.00002 0.00000 0.00003 -0.00104 D88 3.14051 0.00000 0.00002 0.00000 0.00003 3.14054 D89 -3.14150 -0.00000 0.00000 -0.00000 0.00000 -3.14150 D90 0.00025 -0.00000 0.00000 0.00000 0.00000 0.00025 D91 0.00010 -0.00000 0.00000 -0.00000 0.00000 0.00010 D92 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D93 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 D95 0.00014 0.00000 -0.00000 -0.00000 -0.00000 0.00014 D96 -3.14151 0.00000 -0.00000 0.00000 -0.00000 -3.14151 D97 -0.00023 0.00000 -0.00000 0.00000 -0.00000 -0.00023 D98 3.14149 0.00000 -0.00000 0.00000 0.00000 3.14149 D99 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14120 D100 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 0.00000 0.00000 -0.00000 0.00000 -3.14127 D103 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D104 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 -0.00000 0.00000 -0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 D108 -0.00022 -0.00000 0.00000 -0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 -0.00000 0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 -0.00000 0.00000 3.14140 D111 3.14148 0.00000 -0.00000 0.00000 -0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.590939D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732975 5.276220 7.319062 2 9 0 -1.124206 7.878423 3.771776 3 9 0 3.834160 9.718471 3.960926 4 8 0 3.139131 5.677427 4.877608 5 1 0 3.376316 5.429708 3.957940 6 7 0 5.318618 7.406520 0.969552 7 7 0 4.495089 6.001972 2.519043 8 7 0 4.997055 7.113095 3.110134 9 7 0 2.016961 7.547543 8.471806 10 7 0 -0.448117 9.374171 15.437732 11 6 0 4.708257 6.228163 1.237140 12 6 0 5.478263 7.936422 2.169365 13 6 0 4.934059 7.260084 4.554965 14 6 0 3.530424 6.987303 5.059260 15 6 0 2.380810 8.044520 4.920494 16 6 0 1.044591 7.520277 4.566444 17 6 0 0.090865 8.347837 4.105435 18 6 0 0.283473 9.778369 4.193773 19 6 0 1.558944 10.217535 4.182569 20 6 0 2.589604 9.395877 4.384304 21 6 0 3.039580 7.615154 6.291356 22 6 0 2.290476 6.927913 7.363240 23 6 0 1.089993 5.482138 8.895546 24 6 0 1.333192 6.743672 9.357343 25 6 0 0.942602 7.293540 10.668632 26 6 0 0.246671 6.522420 11.606436 27 6 0 -0.113141 7.052105 12.832611 28 6 0 0.221109 8.374171 13.142849 29 6 0 0.916059 9.154778 12.215166 30 6 0 1.270743 8.614336 10.991097 31 6 0 -0.149266 8.927519 14.412524 32 1 0 4.413405 5.519013 0.476982 33 1 0 5.925094 8.892312 2.399097 34 1 0 0.837681 6.466694 4.694711 35 1 0 -0.579325 10.398601 4.430553 36 1 0 3.646636 8.420315 6.691225 37 1 0 0.580405 4.667294 9.387218 38 1 0 -0.020202 5.496163 11.383102 39 1 0 -0.652056 6.446642 13.551934 40 1 0 1.174945 10.179357 12.455892 41 1 0 1.808991 9.212622 10.267090 42 1 0 5.278733 8.256699 4.810844 43 1 0 5.595402 6.522602 5.016226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245778 0.000000 3 F 5.951945 5.292159 0.000000 4 O 2.845864 4.923748 4.201596 0.000000 5 H 3.744499 5.126945 4.313133 0.981535 0.000000 6 N 7.596795 7.041671 4.061656 4.797169 4.075633 7 N 5.585353 6.055319 4.040819 2.739850 1.910383 8 N 5.634129 6.204300 2.977273 2.938876 2.485833 9 N 2.562884 5.662747 5.325709 4.204148 5.167984 10 N 9.352174 11.780870 12.254530 11.749489 12.726771 11 C 6.837271 6.570035 4.512793 4.002309 3.132786 12 C 6.900960 6.794386 3.014708 4.231924 3.728378 13 C 4.671497 6.139894 2.757957 2.414678 2.476546 14 C 3.356387 4.910936 2.959370 1.379088 1.913834 15 C 3.719718 3.692192 2.415596 2.485965 2.958849 16 C 3.617537 2.337401 3.602833 2.807137 3.190251 17 C 4.739067 1.344647 3.988956 4.125441 4.396751 18 C 5.669023 2.401965 3.558818 5.043822 5.341549 19 C 5.855294 3.583223 2.339829 4.857227 5.126070 20 C 5.130126 4.058354 1.353601 3.791068 4.065858 21 C 2.869496 4.873881 3.238241 2.400704 3.214716 22 C 1.743802 5.046002 4.663252 2.909003 3.875531 23 C 1.714972 6.074363 7.058856 4.514524 5.441505 24 C 2.543192 6.206853 6.650232 4.946344 5.920677 25 C 3.989221 7.223600 7.696409 6.400978 7.377684 26 C 4.705708 8.068454 9.029875 7.372752 8.335958 27 C 6.079567 9.154441 10.069632 8.703396 9.673070 28 C 6.767535 9.480119 9.958363 9.170687 10.148288 29 C 6.299396 8.779670 8.773000 8.418657 9.386735 30 C 4.984026 7.641724 7.563962 7.034988 8.002537 31 C 8.197073 10.736696 11.212903 10.596758 11.574228 32 H 7.352396 6.862042 5.487152 4.584144 3.633263 33 H 7.406486 7.252920 2.737490 4.923423 4.573389 34 H 3.017615 2.587236 4.482341 2.439891 2.839514 35 H 6.318940 2.661237 4.490209 6.026298 6.368702 36 H 3.733846 5.619410 3.029011 3.327192 4.060499 37 H 2.444684 6.689562 8.096046 5.282427 6.154304 38 H 4.431526 8.051476 9.368708 7.234342 8.165402 39 H 6.775467 9.895677 11.082348 9.497828 10.454983 40 H 7.123143 9.273309 8.913377 9.030825 9.981002 41 H 4.918526 7.250713 6.642657 6.581291 7.521458 42 H 5.267524 6.497722 2.223945 3.351866 3.512623 43 H 4.666355 6.967068 3.798580 2.601308 2.690489 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197844 6.630633 6.149572 0.000000 10 N 15.698889 14.237259 13.664993 7.611656 0.000000 11 C 1.353761 1.319045 2.091558 7.830979 15.431862 12 C 1.321300 2.197955 1.339580 7.200875 14.602694 13 C 3.608950 2.433212 1.453655 4.892212 12.323628 14 C 4.483202 2.890356 2.442524 3.774905 11.368316 15 C 4.964645 3.795938 3.315071 3.604330 10.971923 16 C 5.587296 4.289876 4.231857 4.024687 11.128792 17 C 6.168406 5.236116 5.156153 4.838958 11.391436 18 C 6.432259 5.899458 5.522302 5.126707 11.274981 19 C 5.688623 5.399930 4.754817 5.073085 11.463780 20 C 4.802665 4.316094 3.553931 4.522381 11.463267 21 C 5.793026 4.353299 3.768813 2.409291 9.945570 22 C 7.090695 5.402215 5.044678 1.299104 8.870259 23 C 9.187268 7.247392 7.169111 2.303199 7.766203 24 C 9.310104 7.570340 7.251758 1.377652 6.860300 25 C 10.641167 8.983546 8.579163 2.458619 5.385856 26 C 11.817343 10.044931 9.752036 3.743088 4.826390 27 C 13.052272 11.344966 10.983824 4.878465 3.505831 28 C 13.232918 11.694421 11.182815 5.072183 2.591207 29 C 12.202572 10.805759 10.184528 4.219944 3.506286 30 C 10.875453 9.433798 8.845830 2.835792 4.827462 31 C 14.591939 13.098998 12.550728 6.472171 1.157524 32 H 2.150516 2.099985 3.132928 8.589243 16.196317 33 H 2.149184 3.226975 2.128954 7.345726 14.520881 34 H 5.902447 4.280903 4.497679 4.101876 11.203535 35 H 7.464369 6.980967 6.605610 5.585782 11.055526 36 H 6.046557 4.896464 4.044338 2.566717 9.704546 37 H 10.040475 8.017353 8.055466 3.346268 7.734421 38 H 11.857255 9.960684 9.809655 4.102906 5.626907 39 H 13.960181 12.182590 11.890661 5.843230 3.488302 40 H 12.521767 11.278957 10.552425 4.848543 3.489129 41 H 10.100678 8.806567 8.111337 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954261 12.123378 43 H 4.151324 2.778068 2.083239 5.079053 12.379958 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481926 2.538638 0.000000 14 C 4.070895 3.611980 1.516217 0.000000 15 C 4.720515 4.144226 2.695928 1.567984 0.000000 16 C 5.116275 5.057333 3.898178 2.589652 1.478399 17 C 5.834419 5.739485 4.984156 3.819869 2.449524 18 C 6.397215 5.871698 5.300959 4.368273 2.816590 19 C 5.874421 4.961606 4.502955 3.884549 2.437620 20 C 4.942443 3.921774 3.176036 2.672440 1.468761 21 C 5.500303 4.800125 2.594259 1.467373 1.580379 22 C 6.623022 6.177007 3.871082 2.617121 2.687374 23 C 8.502915 8.397734 6.064534 4.789396 4.902351 24 C 8.808775 8.382798 6.024596 4.833291 4.740816 25 C 10.211181 9.655209 7.301354 6.185115 5.972730 26 C 11.292238 10.882430 8.499353 7.339255 7.181446 27 C 12.584901 12.072723 9.697263 8.585147 8.355016 28 C 12.902936 12.175658 9.859251 8.844172 8.507649 29 C 11.977600 11.100280 8.855104 7.920848 7.522659 30 C 10.613671 9.797232 7.528458 6.552868 6.197513 31 C 14.299398 13.510970 11.215703 10.236606 9.863042 32 H 1.080589 3.137189 4.464567 4.892117 5.500402 33 H 3.150956 1.079889 2.879945 4.054623 4.431494 34 H 5.195484 5.483838 4.174842 2.766730 2.218504 35 H 7.453118 6.918791 6.345327 5.377942 3.813678 36 H 5.973242 4.902676 2.750855 2.174934 2.208852 37 H 9.268185 9.315236 7.001967 5.728549 5.882070 38 H 11.217607 11.003678 8.618560 7.404149 7.350121 39 H 13.432604 13.013959 10.621291 9.482139 9.287263 40 H 12.407926 11.373739 9.223759 8.393310 7.924258 41 H 9.942471 8.981392 6.797560 5.919195 5.502502 42 H 4.148706 2.668296 1.085134 2.174779 2.907749 43 H 3.892969 3.180759 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344238 0.000000 18 C 2.411879 1.446140 0.000000 19 C 2.772566 2.378439 1.349006 0.000000 20 C 2.436825 2.723940 2.345387 1.333447 0.000000 21 C 2.638997 3.742993 4.083562 3.662193 2.647698 22 C 3.118524 4.179445 4.711547 4.633942 3.879998 23 C 4.785102 5.670595 6.419871 6.697466 6.157718 24 C 4.862008 5.630209 6.080604 6.236744 5.774416 25 C 6.107250 6.701682 6.966535 7.141332 6.828265 26 C 7.154990 7.721492 8.096303 8.395817 8.118207 27 C 8.359967 8.825200 9.067488 9.361573 9.174530 28 C 8.658059 9.038391 9.058786 9.245237 9.130485 29 C 7.822472 8.191449 8.070425 8.128060 8.011322 30 C 6.521064 6.991100 6.966583 7.000669 6.782324 31 C 10.017531 10.326170 10.263239 10.451512 10.406054 32 H 5.663715 6.312865 7.000928 6.629890 5.798577 33 H 5.513545 6.102972 5.986138 4.899006 3.914092 34 H 1.081342 2.108004 3.394890 3.853741 3.427200 35 H 3.307615 2.181855 1.088657 2.160202 3.324110 36 H 3.477845 4.397166 4.403685 3.725831 2.718626 37 H 5.620929 6.456259 7.292676 7.671446 7.171159 38 H 7.190108 7.817213 8.373526 8.754012 8.426270 39 H 9.207081 9.664514 9.977514 10.338915 10.161289 40 H 8.326529 8.617414 8.319742 8.282318 8.231988 41 H 5.995474 6.454905 6.287483 6.172015 5.937180 42 H 4.304650 5.236400 5.258221 4.251640 2.951454 43 H 4.680549 5.870344 6.284348 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447337 6.306966 5.211372 4.269111 2.794650 29 C 6.478526 5.512634 4.953627 3.762258 2.420058 30 C 5.120030 4.128586 3.772886 2.484439 1.398628 31 C 8.822947 7.722899 6.621440 5.702782 4.228332 32 H 6.331521 7.342505 9.050892 9.478835 10.911698 33 H 5.010689 6.458485 8.786998 8.609262 9.786036 34 H 2.952388 3.073171 4.322039 4.697061 6.031783 35 H 4.930177 5.374206 6.847948 6.425689 7.132411 36 H 1.084756 2.125568 4.475303 3.907856 4.939755 37 H 4.931712 3.482991 1.079533 2.208829 2.944551 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228583 6.869501 5.064282 4.650165 3.402000 40 H 6.932063 6.144217 5.894671 4.629252 3.402384 41 H 4.457882 3.726133 4.039134 2.673899 2.143534 42 H 2.759946 4.148504 6.475224 6.207028 7.351420 43 H 3.058080 4.073732 6.035760 6.087742 7.361561 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397462 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452470 1.433683 2.452539 3.717616 32 H 11.926158 13.247701 13.643734 12.776352 11.401928 33 H 11.074112 12.194460 12.175061 11.023362 9.775618 34 H 6.937171 8.214146 8.682722 7.986813 6.666662 35 H 8.197582 9.055989 8.980151 8.023931 7.046069 36 H 6.270651 7.329703 7.304780 6.205594 4.916442 37 H 2.911666 4.247242 5.289121 5.314835 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403055 2.154160 1.083850 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631885 9.740231 9.747598 8.640801 7.374782 43 H 8.487626 9.693489 9.917325 8.980498 7.666623 31 32 33 34 35 31 C 0.000000 32 H 15.054409 0.000000 33 H 13.461854 4.166399 0.000000 34 H 10.073014 5.610093 6.085658 0.000000 35 H 10.098949 8.022996 6.978767 4.187790 0.000000 36 H 8.618850 6.900892 4.882266 3.961431 5.184882 37 H 6.628396 9.737024 9.759627 5.032261 7.665598 38 H 4.579111 11.772886 11.295694 6.812669 8.525518 39 H 2.673605 14.052536 13.176721 8.981654 9.940969 40 H 2.673769 13.255215 11.196406 8.610084 8.217761 41 H 4.593547 10.782947 8.885393 6.287684 6.416834 42 H 11.050132 5.198662 2.576492 4.789630 6.248937 43 H 11.272766 4.796774 3.545925 4.768900 7.313934 36 37 38 39 40 36 H 0.000000 37 H 5.545748 0.000000 38 H 6.634008 2.243057 0.000000 39 H 8.333274 4.693602 2.450812 0.000000 40 H 6.514205 6.336645 4.950915 4.297953 0.000000 41 H 4.097743 4.789948 4.289929 4.949505 2.475368 42 H 2.495265 7.476718 8.882221 10.717146 8.887319 43 H 3.194468 6.906369 8.551356 10.578035 9.394729 41 42 43 41 H 0.000000 42 H 6.536323 0.000000 43 H 7.010327 1.774698 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): 0.3202113 0.0637646 0.0616382 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 2859.4093748536 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000027 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 757. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1947 68. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 1177 245. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000000891 0.000000085 -0.000000537 2 9 0.000000871 0.000002052 -0.000000389 3 9 0.000001589 -0.000000017 0.000000555 4 8 -0.000000406 0.000000072 0.000000018 5 1 -0.000000361 0.000000087 -0.000000380 6 7 0.000000802 -0.000000175 0.000000720 7 7 0.000000030 -0.000000204 0.000000143 8 7 0.000000328 -0.000000541 0.000000514 9 7 -0.000000294 -0.000000232 -0.000000036 10 7 -0.000000637 -0.000000539 -0.000000094 11 6 0.000000530 0.000000323 0.000000044 12 6 0.000000968 -0.000000423 0.000000184 13 6 0.000000331 -0.000000745 0.000000356 14 6 0.000000077 -0.000000304 0.000000071 15 6 0.000000500 0.000000207 0.000000290 16 6 0.000000395 0.000000784 -0.000000256 17 6 0.000000499 0.000001510 -0.000000328 18 6 0.000001423 0.000001303 0.000000156 19 6 0.000001210 0.000000640 0.000000441 20 6 0.000000923 0.000000364 0.000000468 21 6 0.000000046 -0.000000191 -0.000000052 22 6 -0.000000389 -0.000000157 -0.000000031 23 6 -0.000001243 0.000000001 -0.000000542 24 6 -0.000000667 -0.000000133 -0.000000332 25 6 -0.000000711 -0.000000314 -0.000000284 26 6 -0.000001283 -0.000000097 -0.000000384 27 6 -0.000001145 -0.000000221 -0.000000561 28 6 -0.000000660 -0.000000241 -0.000000069 29 6 -0.000000256 -0.000000687 0.000000077 30 6 -0.000000161 -0.000000206 0.000000158 31 6 -0.000000666 -0.000000635 -0.000000232 32 1 0.000000168 0.000000300 0.000000002 33 1 0.000001259 -0.000000658 0.000000831 34 1 -0.000000121 0.000000984 -0.000000392 35 1 0.000001579 0.000001494 0.000000098 36 1 0.000000344 -0.000000540 0.000000434 37 1 -0.000001576 0.000000193 -0.000000791 38 1 -0.000001554 0.000000028 -0.000000759 39 1 -0.000001528 -0.000000124 -0.000000660 40 1 0.000000147 -0.000000630 0.000000334 41 1 0.000000106 -0.000000529 0.000000238 42 1 0.000000614 -0.000000868 0.000000616 43 1 -0.000000191 -0.000001018 0.000000361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002052 RMS 0.000000660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000297 RMS 0.000000062 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 28 39 106 109 111 116 117 118 124 127 DE= 1.14D-11 DEPred=-2.59D-11 R=-4.39D-01 Trust test=-4.39D-01 RLast= 6.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00085 0.00185 0.00247 0.00343 0.00803 Eigenvalues --- 0.00951 0.01348 0.01516 0.01648 0.01831 Eigenvalues --- 0.01876 0.01918 0.02008 0.02033 0.02088 Eigenvalues --- 0.02116 0.02159 0.02170 0.02195 0.02205 Eigenvalues --- 0.02233 0.02237 0.02289 0.02324 0.02406 Eigenvalues --- 0.02473 0.02539 0.02580 0.02747 0.02818 Eigenvalues --- 0.02980 0.03380 0.03759 0.04109 0.05276 Eigenvalues --- 0.05503 0.05599 0.06063 0.06689 0.06873 Eigenvalues --- 0.07462 0.07632 0.09159 0.09927 0.12281 Eigenvalues --- 0.12842 0.14082 0.15176 0.15857 0.15915 Eigenvalues --- 0.15956 0.15993 0.16002 0.16016 0.16137 Eigenvalues --- 0.16690 0.17603 0.19178 0.20560 0.21199 Eigenvalues --- 0.21929 0.22241 0.22644 0.23105 0.23810 Eigenvalues --- 0.24028 0.24200 0.24236 0.24432 0.24974 Eigenvalues --- 0.25103 0.25512 0.25921 0.27079 0.27950 Eigenvalues --- 0.28666 0.29780 0.30548 0.31582 0.32108 Eigenvalues --- 0.32920 0.33628 0.34405 0.34860 0.35004 Eigenvalues --- 0.35164 0.35287 0.35381 0.35426 0.35479 Eigenvalues --- 0.35551 0.35583 0.35763 0.35902 0.35959 Eigenvalues --- 0.36043 0.36199 0.36386 0.40179 0.41759 Eigenvalues --- 0.42773 0.42889 0.43420 0.46104 0.46666 Eigenvalues --- 0.46908 0.47237 0.48188 0.48908 0.49887 Eigenvalues --- 0.51022 0.51166 0.51477 0.53090 0.53767 Eigenvalues --- 0.55148 0.55917 0.56989 0.59173 0.60810 Eigenvalues --- 0.64768 0.66486 1.35196 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-3.81624656D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.80311 0.19689 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000629 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.24083 0.00000 0.00000 0.00000 0.00000 3.24083 R3 2.54102 -0.00000 -0.00000 -0.00000 -0.00000 2.54101 R4 2.55794 0.00000 0.00000 0.00000 0.00000 2.55794 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60610 -0.00000 -0.00000 -0.00000 -0.00000 2.60610 R7 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R8 2.49690 -0.00000 -0.00000 -0.00000 -0.00000 2.49689 R9 2.56053 -0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53144 0.00000 0.00000 0.00000 0.00000 2.53144 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 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0.00000 3.04230 D55 -2.52081 -0.00000 0.00000 -0.00000 0.00000 -2.52081 D56 0.49078 0.00000 0.00000 0.00000 0.00000 0.49078 D57 1.19137 0.00000 0.00000 -0.00000 0.00000 1.19137 D58 -2.08022 0.00000 0.00000 0.00000 0.00000 -2.08022 D59 -0.21488 -0.00000 0.00000 -0.00000 -0.00000 -0.21488 D60 -2.56671 0.00000 0.00000 0.00000 0.00000 -2.56671 D61 2.31336 -0.00000 -0.00000 -0.00000 -0.00000 2.31336 D62 -0.03848 -0.00000 -0.00000 -0.00000 -0.00000 -0.03848 D63 3.13313 0.00000 0.00000 0.00000 0.00000 3.13313 D64 -0.20401 -0.00000 0.00000 -0.00000 -0.00000 -0.20401 D65 -0.02304 -0.00000 -0.00000 -0.00000 -0.00000 -0.02304 D66 2.92301 -0.00000 -0.00000 -0.00000 -0.00000 2.92300 D67 -2.84901 0.00000 0.00000 -0.00000 -0.00000 -2.84901 D68 0.46869 -0.00000 0.00000 -0.00000 -0.00000 0.46869 D69 0.48420 0.00000 0.00000 -0.00000 0.00000 0.48420 D70 -2.48129 0.00000 0.00000 -0.00000 -0.00000 -2.48129 D71 -0.25702 -0.00000 -0.00000 0.00000 0.00000 -0.25702 D72 2.69608 -0.00000 -0.00000 0.00000 0.00000 2.69608 D73 2.76701 -0.00000 -0.00000 -0.00000 -0.00000 2.76701 D74 -0.24008 -0.00000 -0.00000 -0.00000 -0.00000 -0.24008 D75 -0.09114 0.00000 0.00000 0.00000 0.00000 -0.09114 D76 3.02335 0.00000 0.00000 0.00000 0.00000 3.02335 D77 1.24784 0.00000 0.00000 0.00000 0.00000 1.24785 D78 -1.92085 0.00000 0.00000 0.00000 0.00000 -1.92085 D79 -2.68774 0.00000 0.00000 0.00000 0.00000 -2.68774 D80 0.42675 0.00000 0.00000 0.00000 0.00000 0.42675 D81 0.00534 0.00000 -0.00000 0.00000 0.00000 0.00534 D82 -3.13558 -0.00000 -0.00000 -0.00000 -0.00000 -3.13558 D83 3.13998 0.00000 -0.00000 0.00000 -0.00000 3.13998 D84 -0.00094 -0.00000 -0.00000 -0.00000 -0.00000 -0.00094 D85 3.14126 -0.00000 -0.00001 -0.00000 -0.00001 3.14125 D86 -0.00035 -0.00000 -0.00001 -0.00000 -0.00001 -0.00036 D87 -0.00104 -0.00000 -0.00001 -0.00000 -0.00001 -0.00105 D88 3.14054 -0.00000 -0.00001 0.00000 -0.00000 3.14053 D89 -3.14150 0.00000 -0.00000 0.00000 0.00000 -3.14150 D90 0.00025 0.00000 -0.00000 0.00000 0.00000 0.00025 D91 0.00010 0.00000 -0.00000 0.00000 -0.00000 0.00010 D92 -3.14133 -0.00000 -0.00000 0.00000 -0.00000 -3.14133 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D95 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D98 3.14149 -0.00000 -0.00000 0.00000 0.00000 3.14149 D99 3.14120 0.00000 0.00000 -0.00000 0.00000 3.14120 D100 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D104 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 0.00000 -0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00022 0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00005 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 0.000006 0.000004 NO Predicted change in Energy=-4.430463D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732986 5.276216 7.319066 2 9 0 -1.124205 7.878425 3.771783 3 9 0 3.834161 9.718472 3.960929 4 8 0 3.139134 5.677426 4.877608 5 1 0 3.376318 5.429707 3.957939 6 7 0 5.318607 7.406524 0.969548 7 7 0 4.495089 6.001970 2.519041 8 7 0 4.997055 7.113094 3.110131 9 7 0 2.016965 7.547541 8.471806 10 7 0 -0.448129 9.374180 15.437723 11 6 0 4.708252 6.228165 1.237137 12 6 0 5.478256 7.936425 2.169361 13 6 0 4.934062 7.260082 4.554963 14 6 0 3.530427 6.987302 5.059260 15 6 0 2.380813 8.044519 4.920496 16 6 0 1.044593 7.520276 4.566447 17 6 0 0.090867 8.347838 4.105441 18 6 0 0.283474 9.778369 4.193784 19 6 0 1.558944 10.217536 4.182579 20 6 0 2.589605 9.395877 4.384309 21 6 0 3.039584 7.615151 6.291357 22 6 0 2.290481 6.927910 7.363241 23 6 0 1.090001 5.482134 8.895548 24 6 0 1.333197 6.743669 9.357344 25 6 0 0.942604 7.293539 10.668631 26 6 0 0.246667 6.522421 11.606433 27 6 0 -0.113149 7.052108 12.832606 28 6 0 0.221104 8.374174 13.142844 29 6 0 0.916060 9.154778 12.215164 30 6 0 1.270747 8.614334 10.991097 31 6 0 -0.149275 8.927523 14.412517 32 1 0 4.413398 5.519015 0.476979 33 1 0 5.925085 8.892316 2.399092 34 1 0 0.837682 6.466693 4.694713 35 1 0 -0.579324 10.398600 4.430566 36 1 0 3.646640 8.420313 6.691226 37 1 0 0.580414 4.667290 9.387222 38 1 0 -0.020208 5.496165 11.383098 39 1 0 -0.652068 6.446647 13.551927 40 1 0 1.174946 10.179356 12.455890 41 1 0 1.808999 9.212618 10.267091 42 1 0 5.278737 8.256697 4.810842 43 1 0 5.595404 6.522599 5.016222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245784 0.000000 3 F 5.951946 5.292158 0.000000 4 O 2.845864 4.923750 4.201597 0.000000 5 H 3.744500 5.126946 4.313135 0.981535 0.000000 6 N 7.596794 7.041665 4.061656 4.797167 4.075632 7 N 5.585354 6.055321 4.040823 2.739851 1.910383 8 N 5.634129 6.204300 2.977276 2.938875 2.485832 9 N 2.562884 5.662743 5.325707 4.204148 5.167984 10 N 9.352174 11.780853 12.254523 11.749488 12.726771 11 C 6.837271 6.570034 4.512796 4.002308 3.132786 12 C 6.900959 6.794381 3.014707 4.231923 3.728376 13 C 4.671497 6.139895 2.757959 2.414678 2.476546 14 C 3.356387 4.910937 2.959371 1.379088 1.913834 15 C 3.719720 3.692191 2.415597 2.485965 2.958849 16 C 3.617542 2.337401 3.602833 2.807138 3.190251 17 C 4.739072 1.344647 3.988956 4.125443 4.396752 18 C 5.669026 2.401964 3.558818 5.043823 5.341551 19 C 5.855296 3.583222 2.339830 4.857229 5.126072 20 C 5.130127 4.058353 1.353602 3.791069 4.065859 21 C 2.869496 4.873880 3.238241 2.400704 3.214716 22 C 1.743802 5.046002 4.663251 2.909003 3.875531 23 C 1.714972 6.074364 7.058855 4.514525 5.441506 24 C 2.543192 6.206850 6.650230 4.946344 5.920677 25 C 3.989221 7.223593 7.696406 6.400978 7.377684 26 C 4.705708 8.068443 9.029872 7.372752 8.335959 27 C 6.079567 9.154428 10.069628 8.703396 9.673070 28 C 6.767535 9.480106 9.958358 9.170687 10.148288 29 C 6.299396 8.779660 8.772996 8.418656 9.386735 30 C 4.984026 7.641718 7.563958 7.034988 8.002537 31 C 8.197073 10.736681 11.212897 10.596758 11.574227 32 H 7.352395 6.862040 5.487155 4.584144 3.633262 33 H 7.406485 7.252913 2.737487 4.923422 4.573388 34 H 3.017620 2.587236 4.482342 2.439892 2.839515 35 H 6.318943 2.661235 4.490209 6.026298 6.368703 36 H 3.733845 5.619408 3.029010 3.327192 4.060499 37 H 2.444684 6.689565 8.096046 5.282428 6.154305 38 H 4.431526 8.051465 9.368705 7.234342 8.165403 39 H 6.775467 9.895662 11.082343 9.497828 10.454983 40 H 7.123142 9.273300 8.913372 9.030824 9.981001 41 H 4.918526 7.250709 6.642654 6.581290 7.521457 42 H 5.267524 6.497723 2.223947 3.351865 3.512622 43 H 4.666352 6.967068 3.798582 2.601307 2.690487 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184397 1.354974 0.000000 9 N 8.197842 6.630634 6.149573 0.000000 10 N 15.698885 14.237259 13.664993 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830978 15.431860 12 C 1.321300 2.197955 1.339581 7.200874 14.602692 13 C 3.608950 2.433212 1.453655 4.892213 12.323630 14 C 4.483200 2.890357 2.442524 3.774905 11.368315 15 C 4.964642 3.795940 3.315071 3.604328 10.971917 16 C 5.587291 4.289877 4.231857 4.024685 11.128783 17 C 6.168401 5.236118 5.156153 4.838954 11.391422 18 C 6.432256 5.899462 5.522304 5.126701 11.274962 19 C 5.688622 5.399935 4.754820 5.073079 11.463762 20 C 4.802663 4.316098 3.553933 4.522377 11.463256 21 C 5.793023 4.353299 3.768813 2.409291 9.945568 22 C 7.090693 5.402216 5.044679 1.299104 8.870258 23 C 9.187267 7.247393 7.169111 2.303199 7.766203 24 C 9.310101 7.570341 7.251758 1.377652 6.860300 25 C 10.641164 8.983547 8.579164 2.458619 5.385855 26 C 11.817341 10.044932 9.752037 3.743088 4.826391 27 C 13.052270 11.344967 10.983826 4.878465 3.505832 28 C 13.232915 11.694422 11.182816 5.072183 2.591206 29 C 12.202569 10.805760 10.184528 4.219944 3.506285 30 C 10.875450 9.433799 8.845830 2.835792 4.827461 31 C 14.591936 13.098998 12.550729 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589242 16.196314 33 H 2.149183 3.226976 2.128954 7.345726 14.520879 34 H 5.902443 4.280904 4.497679 4.101874 11.203528 35 H 7.464366 6.980971 6.605611 5.585775 11.055503 36 H 6.046556 4.896466 4.044340 2.566717 9.704545 37 H 10.040474 8.017354 8.055467 3.346268 7.734421 38 H 11.857253 9.960686 9.809657 4.102906 5.626908 39 H 13.960179 12.182592 11.890663 5.843230 3.488304 40 H 12.521764 11.278957 10.552426 4.848543 3.489127 41 H 10.100675 8.806567 8.111337 2.457393 5.644126 42 H 3.934453 3.309116 2.068717 4.954263 12.123381 43 H 4.151326 2.778068 2.083240 5.079055 12.379963 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481926 2.538638 0.000000 14 C 4.070895 3.611979 1.516217 0.000000 15 C 4.720514 4.144223 2.695929 1.567985 0.000000 16 C 5.116273 5.057329 3.898179 2.589653 1.478399 17 C 5.834418 5.739480 4.984157 3.819870 2.449524 18 C 6.397216 5.871696 5.300961 4.368273 2.816590 19 C 5.874424 4.961605 4.502957 3.884550 2.437621 20 C 4.942445 3.921773 3.176038 2.672441 1.468761 21 C 5.500302 4.800124 2.594260 1.467373 1.580378 22 C 6.623022 6.177006 3.871083 2.617121 2.687374 23 C 8.502915 8.397734 6.064535 4.789397 4.902352 24 C 8.808774 8.382797 6.024597 4.833291 4.740815 25 C 10.211181 9.655208 7.301356 6.185116 5.972727 26 C 11.292238 10.882430 8.499356 7.339256 7.181442 27 C 12.584900 12.072723 9.697266 8.585148 8.355011 28 C 12.902935 12.175657 9.859254 8.844172 8.507645 29 C 11.977598 11.100278 8.855106 7.920848 7.522656 30 C 10.613670 9.797230 7.528459 6.552868 6.197510 31 C 14.299397 13.510968 11.215706 10.236605 9.863037 32 H 1.080589 3.137188 4.464567 4.892116 5.500402 33 H 3.150956 1.079889 2.879946 4.054622 4.431491 34 H 5.195483 5.483835 4.174844 2.766731 2.218504 35 H 7.453119 6.918789 6.345328 5.377943 3.813678 36 H 5.973242 4.902676 2.750856 2.174934 2.208851 37 H 9.268186 9.315236 7.001968 5.728550 5.882070 38 H 11.217606 11.003678 8.618563 7.404150 7.350118 39 H 13.432603 13.013959 10.621295 9.482140 9.287258 40 H 12.407924 11.373737 9.223761 8.393309 7.924254 41 H 9.942470 8.981390 6.797560 5.919194 5.502500 42 H 4.148706 2.668296 1.085134 2.174779 2.907750 43 H 3.892970 3.180761 1.092710 2.117057 3.557949 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446140 0.000000 19 C 2.772566 2.378439 1.349006 0.000000 20 C 2.436824 2.723939 2.345387 1.333447 0.000000 21 C 2.638997 3.742992 4.083561 3.662191 2.647696 22 C 3.118525 4.179445 4.711545 4.633940 3.879996 23 C 4.785103 5.670596 6.419869 6.697464 6.157717 24 C 4.862006 5.630206 6.080598 6.236738 5.774412 25 C 6.107247 6.701676 6.966525 7.141324 6.828260 26 C 7.154985 7.721483 8.096290 8.395806 8.118200 27 C 8.359961 8.825188 9.067473 9.361560 9.174522 28 C 8.658053 9.038380 9.058771 9.245223 9.130477 29 C 7.822467 8.191440 8.070413 8.128048 8.011315 30 C 6.521061 6.991094 6.966574 7.000659 6.782318 31 C 10.017523 10.326157 10.263222 10.451497 10.406045 32 H 5.663713 6.312864 7.000929 6.629893 5.798578 33 H 5.513540 6.102966 5.986133 4.899002 3.914089 34 H 1.081342 2.108004 3.394889 3.853741 3.427200 35 H 3.307615 2.181854 1.088657 2.160202 3.324110 36 H 3.477844 4.397164 4.403682 3.725828 2.718623 37 H 5.620931 6.456261 7.292675 7.671445 7.171159 38 H 7.190102 7.817203 8.373514 8.754002 8.426264 39 H 9.207073 9.664501 9.977498 10.338901 10.161280 40 H 8.326525 8.617406 8.319730 8.282306 8.231981 41 H 5.995472 6.454902 6.287477 6.172008 5.937176 42 H 4.304651 5.236401 5.258222 4.251642 2.951456 43 H 4.680549 5.870345 6.284349 5.535389 4.205932 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615455 2.219636 1.365237 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447337 6.306966 5.211372 4.269111 2.794649 29 C 6.478526 5.512634 4.953627 3.762258 2.420057 30 C 5.120030 4.128586 3.772887 2.484439 1.398629 31 C 8.822947 7.722898 6.621439 5.702782 4.228331 32 H 6.331520 7.342504 9.050892 9.478834 10.911696 33 H 5.010688 6.458484 8.786998 8.609262 9.786035 34 H 2.952389 3.073172 4.322041 4.697060 6.031780 35 H 4.930175 5.374203 6.847946 6.425683 7.132400 36 H 1.084756 2.125567 4.475303 3.907856 4.939755 37 H 4.931712 3.482992 1.079533 2.208829 2.944551 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228583 6.869501 5.064282 4.650165 3.402000 40 H 6.932063 6.144216 5.894671 4.629253 3.402384 41 H 4.457881 3.726132 4.039134 2.673899 2.143534 42 H 2.759948 4.148505 6.475225 6.207030 7.351423 43 H 3.058080 4.073732 6.035760 6.087744 7.361564 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716906 2.452469 1.433682 2.452538 3.717616 32 H 11.926157 13.247699 13.643732 12.776350 11.401927 33 H 11.074113 12.194460 12.175060 11.023361 9.775617 34 H 6.937166 8.214140 8.682717 7.986809 6.666660 35 H 8.197566 9.055971 8.980133 8.023916 7.046058 36 H 6.270651 7.329703 7.304780 6.205594 4.916442 37 H 2.911666 4.247242 5.289120 5.314834 4.316033 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403055 2.154160 1.083851 2.145714 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631889 9.740235 9.747601 8.640804 7.374784 43 H 8.487631 9.693494 9.917330 8.980501 7.666626 31 32 33 34 35 31 C 0.000000 32 H 15.054406 0.000000 33 H 13.461853 4.166399 0.000000 34 H 10.073007 5.610091 6.085655 0.000000 35 H 10.098929 8.022997 6.978762 4.187789 0.000000 36 H 8.618850 6.900892 4.882265 3.961431 5.184879 37 H 6.628396 9.737024 9.759627 5.032264 7.665596 38 H 4.579111 11.772885 11.295695 6.812664 8.525502 39 H 2.673605 14.052534 13.176721 8.981648 9.940949 40 H 2.673769 13.255213 11.196405 8.610080 8.217747 41 H 4.593547 10.782945 8.885391 6.287683 6.416827 42 H 11.050136 5.198662 2.576492 4.789631 6.248939 43 H 11.272771 4.796774 3.545929 4.768900 7.313935 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634009 2.243057 0.000000 39 H 8.333275 4.693602 2.450812 0.000000 40 H 6.514204 6.336645 4.950915 4.297953 0.000000 41 H 4.097741 4.789948 4.289929 4.949505 2.475368 42 H 2.495267 7.476720 8.882225 10.717150 8.887321 43 H 3.194470 6.906370 8.551362 10.578041 9.394732 41 42 43 41 H 0.000000 42 H 6.536324 0.000000 43 H 7.010328 1.774698 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): 0.3202114 0.0637647 0.0616382 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 2859.4095137021 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 421. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3119 2930. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2271. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1162 218. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 A.U. after 2 cycles NFock= 2 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 -0.000001147 -0.000000041 -0.000000562 2 9 0.000000744 0.000001897 -0.000000438 3 9 0.000001391 -0.000000120 0.000000674 4 8 -0.000000425 -0.000000137 -0.000000410 5 1 -0.000000425 0.000000085 -0.000000104 6 7 0.000001047 -0.000000169 0.000000283 7 7 0.000000065 0.000000030 0.000000069 8 7 0.000000300 -0.000000489 0.000000446 9 7 -0.000000289 -0.000000231 0.000000063 10 7 -0.000000709 -0.000000664 0.000000040 11 6 0.000000293 0.000000037 0.000000284 12 6 0.000000893 -0.000000529 0.000000591 13 6 0.000000166 -0.000000609 0.000000331 14 6 0.000000076 -0.000000107 0.000000164 15 6 0.000000754 0.000000252 0.000000244 16 6 0.000000211 0.000000989 -0.000000207 17 6 0.000000513 0.000001337 -0.000000282 18 6 0.000001507 0.000001460 0.000000124 19 6 0.000001484 0.000000446 0.000000379 20 6 0.000000920 0.000000607 0.000000335 21 6 0.000000171 -0.000000238 0.000000174 22 6 -0.000000370 -0.000000123 0.000000004 23 6 -0.000001044 0.000000121 -0.000000610 24 6 -0.000000754 -0.000000083 -0.000000383 25 6 -0.000000711 -0.000000185 -0.000000279 26 6 -0.000001150 -0.000000159 -0.000000576 27 6 -0.000001131 -0.000000085 -0.000000322 28 6 -0.000000753 -0.000000565 -0.000000140 29 6 -0.000000272 -0.000000418 0.000000216 30 6 -0.000000285 -0.000000534 -0.000000020 31 6 -0.000000529 -0.000000339 -0.000000273 32 1 0.000000204 0.000000312 -0.000000058 33 1 0.000001258 -0.000000622 0.000000904 34 1 -0.000000101 0.000000818 -0.000000430 35 1 0.000001548 0.000001557 0.000000118 36 1 0.000000390 -0.000000539 0.000000405 37 1 -0.000001556 0.000000166 -0.000000830 38 1 -0.000001544 0.000000028 -0.000000752 39 1 -0.000001489 -0.000000129 -0.000000681 40 1 0.000000141 -0.000000692 0.000000320 41 1 0.000000103 -0.000000484 0.000000217 42 1 0.000000611 -0.000000820 0.000000651 43 1 -0.000000106 -0.000001034 0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001897 RMS 0.000000658 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 0.000000069 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 39 106 109 111 116 117 118 124 128 DE= -9.09D-12 DEPred=-4.43D-12 R= 2.05D+00 Trust test= 2.05D+00 RLast= 2.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00046 0.00171 0.00231 0.00319 0.00790 Eigenvalues --- 0.01056 0.01361 0.01485 0.01634 0.01837 Eigenvalues --- 0.01878 0.01923 0.02004 0.02033 0.02102 Eigenvalues --- 0.02120 0.02161 0.02170 0.02194 0.02210 Eigenvalues --- 0.02233 0.02247 0.02303 0.02315 0.02401 Eigenvalues --- 0.02457 0.02544 0.02590 0.02745 0.02815 Eigenvalues --- 0.02970 0.03300 0.03831 0.04116 0.05400 Eigenvalues --- 0.05551 0.05645 0.06116 0.06647 0.06925 Eigenvalues --- 0.07578 0.07616 0.09168 0.09972 0.12261 Eigenvalues --- 0.12911 0.14076 0.15336 0.15858 0.15915 Eigenvalues --- 0.15953 0.16001 0.16007 0.16015 0.16139 Eigenvalues --- 0.16747 0.17636 0.19121 0.20635 0.21143 Eigenvalues --- 0.21992 0.22355 0.22644 0.23143 0.23969 Eigenvalues --- 0.24021 0.24169 0.24268 0.24416 0.24972 Eigenvalues --- 0.25170 0.25551 0.25805 0.27069 0.27955 Eigenvalues --- 0.28839 0.29765 0.30560 0.31579 0.32148 Eigenvalues --- 0.33126 0.33705 0.34383 0.34923 0.35011 Eigenvalues --- 0.35159 0.35290 0.35392 0.35425 0.35479 Eigenvalues --- 0.35544 0.35580 0.35768 0.35935 0.36004 Eigenvalues --- 0.36052 0.36246 0.36461 0.40444 0.41885 Eigenvalues --- 0.42771 0.43226 0.43787 0.46105 0.46737 Eigenvalues --- 0.46955 0.47240 0.48171 0.48984 0.50026 Eigenvalues --- 0.50626 0.51179 0.51484 0.53090 0.53739 Eigenvalues --- 0.55413 0.56064 0.56969 0.59241 0.60708 Eigenvalues --- 0.64775 0.66559 1.33611 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-9.82029440D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23022 0.76978 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000691 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.24083 -0.00000 -0.00000 0.00000 -0.00000 3.24083 R3 2.54101 -0.00000 0.00000 -0.00000 -0.00000 2.54101 R4 2.55794 0.00000 -0.00000 0.00000 -0.00000 2.55794 R5 1.85483 -0.00000 -0.00000 0.00000 -0.00000 1.85483 R6 2.60610 0.00000 0.00000 0.00000 0.00000 2.60610 R7 2.55824 0.00000 0.00000 -0.00000 0.00000 2.55824 R8 2.49689 0.00000 0.00000 -0.00000 0.00000 2.49689 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 0.00000 -0.00000 2.49263 R11 2.53144 0.00000 -0.00000 0.00000 -0.00000 2.53144 R12 2.74701 -0.00000 -0.00000 0.00000 0.00000 2.74701 R13 2.45495 0.00000 0.00000 -0.00000 0.00000 2.45495 R14 2.60338 -0.00000 -0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 -0.00000 0.00000 -0.00000 2.86524 R19 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06492 0.00000 0.00000 -0.00000 0.00000 2.06492 R21 2.96306 -0.00000 -0.00000 -0.00000 -0.00000 2.96306 R22 2.77293 -0.00000 0.00000 0.00000 0.00000 2.77293 R23 2.79377 0.00000 0.00000 0.00000 0.00000 2.79377 R24 2.77556 0.00000 -0.00000 0.00000 0.00000 2.77556 R25 2.98648 0.00000 0.00000 -0.00000 -0.00000 2.98648 R26 2.54024 0.00000 -0.00000 -0.00000 -0.00000 2.54024 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73281 0.00000 0.00000 0.00000 0.00000 2.73281 R29 2.54925 -0.00000 0.00000 -0.00000 -0.00000 2.54925 R30 2.05726 -0.00000 0.00000 -0.00000 -0.00000 2.05726 R31 2.51985 -0.00000 -0.00000 -0.00000 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1.79679 -0.00000 -0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 0.00000 0.00000 0.00000 0.00000 1.79616 A5 1.90786 -0.00000 0.00000 -0.00000 -0.00000 1.90786 A6 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28028 0.00000 -0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 -0.00000 -0.00000 -0.00000 -0.00000 1.95486 A9 1.99789 0.00000 -0.00000 0.00000 0.00000 1.99789 A10 2.15941 -0.00000 -0.00000 0.00000 -0.00000 2.15941 A11 2.12589 -0.00000 0.00000 -0.00000 0.00000 2.12589 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21201 0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93105 0.00000 0.00000 0.00000 0.00000 1.93105 A16 1.88965 -0.00000 0.00000 -0.00000 -0.00000 1.88965 A17 1.90190 -0.00000 -0.00000 0.00000 -0.00000 1.90190 A18 1.96151 0.00000 -0.00000 -0.00000 -0.00000 1.96151 A19 1.87389 -0.00000 0.00000 -0.00000 0.00000 1.87389 A20 1.90506 0.00000 -0.00000 0.00000 -0.00000 1.90506 A21 1.97114 -0.00000 0.00000 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-0.00000 0.00001 0.00000 3.04230 D55 -2.52081 0.00000 -0.00000 0.00001 0.00001 -2.52081 D56 0.49078 -0.00000 -0.00000 0.00001 0.00000 0.49078 D57 1.19137 -0.00000 -0.00000 0.00001 0.00001 1.19138 D58 -2.08022 -0.00000 -0.00000 0.00001 0.00001 -2.08021 D59 -0.21488 0.00000 0.00000 0.00000 0.00000 -0.21487 D60 -2.56671 -0.00000 -0.00000 0.00000 0.00000 -2.56671 D61 2.31336 0.00000 0.00000 0.00000 0.00000 2.31336 D62 -0.03848 -0.00000 0.00000 -0.00000 -0.00000 -0.03848 D63 3.13313 -0.00000 -0.00000 0.00000 0.00000 3.13313 D64 -0.20401 0.00000 0.00000 0.00000 0.00000 -0.20400 D65 -0.02304 0.00000 0.00000 -0.00000 0.00000 -0.02304 D66 2.92300 0.00000 0.00000 -0.00000 0.00000 2.92301 D67 -2.84901 0.00000 0.00000 0.00000 0.00000 -2.84901 D68 0.46869 0.00000 0.00000 0.00000 0.00000 0.46869 D69 0.48420 0.00000 -0.00000 0.00000 0.00000 0.48420 D70 -2.48129 0.00000 0.00000 0.00000 0.00000 -2.48129 D71 -0.25702 -0.00000 -0.00000 -0.00000 -0.00000 -0.25702 D72 2.69608 -0.00000 -0.00000 -0.00000 -0.00000 2.69608 D73 2.76701 -0.00000 0.00000 -0.00001 -0.00001 2.76701 D74 -0.24008 0.00000 0.00000 -0.00000 -0.00000 -0.24009 D75 -0.09114 -0.00000 -0.00000 0.00000 0.00000 -0.09114 D76 3.02335 -0.00000 -0.00000 0.00000 0.00000 3.02335 D77 1.24785 -0.00000 -0.00000 0.00000 -0.00000 1.24785 D78 -1.92085 -0.00000 -0.00000 0.00000 -0.00000 -1.92085 D79 -2.68774 0.00000 -0.00000 0.00000 0.00000 -2.68774 D80 0.42675 -0.00000 -0.00000 0.00000 0.00000 0.42675 D81 0.00534 -0.00000 -0.00000 -0.00000 -0.00000 0.00534 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13557 D83 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D84 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D85 3.14125 0.00000 0.00001 -0.00000 0.00000 3.14125 D86 -0.00036 0.00000 0.00000 -0.00000 0.00000 -0.00035 D87 -0.00105 0.00000 0.00000 -0.00000 0.00000 -0.00105 D88 3.14053 0.00000 0.00000 -0.00000 0.00000 3.14053 D89 -3.14150 -0.00000 -0.00000 -0.00000 -0.00000 -3.14150 D90 0.00025 -0.00000 -0.00000 0.00000 -0.00000 0.00025 D91 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D92 -3.14133 0.00000 0.00000 -0.00000 0.00000 -3.14133 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.14151 0.00000 -0.00000 0.00000 -0.00000 -3.14151 D97 -0.00023 0.00000 -0.00000 0.00000 0.00000 -0.00023 D98 3.14149 0.00000 -0.00000 0.00000 0.00000 3.14149 D99 3.14120 -0.00000 -0.00000 0.00000 -0.00000 3.14120 D100 -0.00026 -0.00000 -0.00000 0.00000 -0.00000 -0.00026 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14127 0.00000 0.00000 -0.00000 0.00000 -3.14127 D103 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D104 0.00019 0.00000 0.00000 -0.00000 0.00000 0.00019 D105 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 0.00000 -0.00000 0.00000 0.00000 -0.00026 D110 3.14140 0.00000 0.00000 -0.00000 0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 0.00000 -0.00000 3.14148 D112 -0.00005 -0.00000 -0.00000 0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.073143D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732983 5.276218 7.319064 2 9 0 -1.124211 7.878430 3.771790 3 9 0 3.834156 9.718470 3.960912 4 8 0 3.139132 5.677427 4.877606 5 1 0 3.376315 5.429709 3.957937 6 7 0 5.318625 7.406514 0.969549 7 7 0 4.495086 6.001971 2.519041 8 7 0 4.997056 7.113093 3.110131 9 7 0 2.016962 7.547543 8.471804 10 7 0 -0.448125 9.374173 15.437727 11 6 0 4.708258 6.228160 1.237138 12 6 0 5.478270 7.936417 2.169361 13 6 0 4.934059 7.260085 4.554962 14 6 0 3.530425 6.987304 5.059258 15 6 0 2.380811 8.044520 4.920494 16 6 0 1.044590 7.520279 4.566446 17 6 0 0.090862 8.347841 4.105446 18 6 0 0.283471 9.778373 4.193790 19 6 0 1.558941 10.217536 4.182579 20 6 0 2.589603 9.395878 4.384304 21 6 0 3.039582 7.615154 6.291355 22 6 0 2.290478 6.927913 7.363239 23 6 0 1.090000 5.482135 8.895547 24 6 0 1.333194 6.743671 9.357342 25 6 0 0.942602 7.293540 10.668630 26 6 0 0.246671 6.522420 11.606434 27 6 0 -0.113143 7.052105 12.832609 28 6 0 0.221105 8.374172 13.142845 29 6 0 0.916055 9.154779 12.215162 30 6 0 1.270741 8.614336 10.991094 31 6 0 -0.149272 8.927520 14.412519 32 1 0 4.413403 5.519010 0.476981 33 1 0 5.925105 8.892305 2.399093 34 1 0 0.837680 6.466695 4.694711 35 1 0 -0.579325 10.398604 4.430580 36 1 0 3.646637 8.420315 6.691225 37 1 0 0.580414 4.667291 9.387220 38 1 0 -0.020200 5.496162 11.383101 39 1 0 -0.652057 6.446642 13.551932 40 1 0 1.174938 10.179359 12.455887 41 1 0 1.808988 9.212622 10.267087 42 1 0 5.278733 8.256701 4.810840 43 1 0 5.595402 6.522604 5.016225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245780 0.000000 3 F 5.951950 5.292156 0.000000 4 O 2.845863 4.923752 4.201596 0.000000 5 H 3.744498 5.126950 4.313131 0.981535 0.000000 6 N 7.596796 7.041689 4.061655 4.797170 4.075634 7 N 5.585351 6.055326 4.040814 2.739848 1.910381 8 N 5.634128 6.204308 2.977273 2.938875 2.485832 9 N 2.562884 5.662736 5.325717 4.204148 5.167984 10 N 9.352174 11.780849 12.254539 11.749489 12.726771 11 C 6.837271 6.570049 4.512789 4.002308 3.132785 12 C 6.900961 6.794402 3.014711 4.231925 3.728378 13 C 4.671496 6.139898 2.757959 2.414678 2.476547 14 C 3.356387 4.910938 2.959372 1.379088 1.913834 15 C 3.719720 3.692192 2.415598 2.485965 2.958848 16 C 3.617540 2.337401 3.602831 2.807139 3.190252 17 C 4.739069 1.344647 3.988954 4.125445 4.396755 18 C 5.669023 2.401965 3.558818 5.043824 5.341553 19 C 5.855293 3.583221 2.339830 4.857228 5.126071 20 C 5.130128 4.058354 1.353601 3.791069 4.065858 21 C 2.869496 4.873878 3.238248 2.400705 3.214716 22 C 1.743803 5.045997 4.663258 2.909003 3.875531 23 C 1.714972 6.074359 7.058862 4.514524 5.441504 24 C 2.543192 6.206843 6.650240 4.946344 5.920676 25 C 3.989221 7.223587 7.696417 6.400978 7.377684 26 C 4.705708 8.068440 9.029883 7.372752 8.335958 27 C 6.079567 9.154425 10.069641 8.703396 9.673070 28 C 6.767535 9.480100 9.958371 9.170687 10.148288 29 C 6.299396 8.779651 8.773010 8.418656 9.386735 30 C 4.984026 7.641708 7.563972 7.034988 8.002537 31 C 8.197073 10.736676 11.212911 10.596758 11.574227 32 H 7.352394 6.862055 5.487146 4.584143 3.633261 33 H 7.406489 7.252937 2.737499 4.923425 4.573390 34 H 3.017620 2.587236 4.482339 2.439893 2.839514 35 H 6.318936 2.661237 4.490209 6.026298 6.368704 36 H 3.733845 5.619407 3.029022 3.327192 4.060500 37 H 2.444684 6.689560 8.096052 5.282426 6.154304 38 H 4.431526 8.051465 9.368715 7.234341 8.165401 39 H 6.775467 9.895661 11.082356 9.497827 10.454982 40 H 7.123143 9.273290 8.913386 9.030825 9.981001 41 H 4.918526 7.250697 6.642667 6.581291 7.521457 42 H 5.267524 6.497723 2.223949 3.351866 3.512623 43 H 4.666351 6.967071 3.798583 2.601308 2.690491 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197847 6.630632 6.149573 0.000000 10 N 15.698893 14.237258 13.664995 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830980 15.431863 12 C 1.321300 2.197955 1.339581 7.200880 14.602699 13 C 3.608950 2.433212 1.453655 4.892213 12.323629 14 C 4.483204 2.890355 2.442525 3.774905 11.368316 15 C 4.964651 3.795937 3.315073 3.604328 10.971921 16 C 5.587306 4.289877 4.231861 4.024683 11.128785 17 C 6.168423 5.236121 5.156161 4.838949 11.391420 18 C 6.432279 5.899465 5.522311 5.126695 11.274960 19 C 5.688640 5.399934 4.754823 5.073076 11.463765 20 C 4.802674 4.316094 3.553935 4.522380 11.463264 21 C 5.793029 4.353298 3.768814 2.409291 9.945570 22 C 7.090698 5.402214 5.044679 1.299104 8.870258 23 C 9.187270 7.247390 7.169110 2.303199 7.766203 24 C 9.310106 7.570339 7.251758 1.377652 6.860300 25 C 10.641170 8.983545 8.579164 2.458619 5.385855 26 C 11.817346 10.044929 9.752037 3.743088 4.826390 27 C 13.052275 11.344965 10.983825 4.878465 3.505831 28 C 13.232921 11.694420 11.182816 5.072183 2.591206 29 C 12.202576 10.805759 10.184530 4.219944 3.506286 30 C 10.875457 9.433797 8.845832 2.835792 4.827462 31 C 14.591943 13.098997 12.550730 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589242 16.196316 33 H 2.149183 3.226975 2.128954 7.345733 14.520889 34 H 5.902453 4.280902 4.497681 4.101875 11.203531 35 H 7.464392 6.980974 6.605618 5.585763 11.055494 36 H 6.046561 4.896465 4.044341 2.566717 9.704546 37 H 10.040476 8.017350 8.055465 3.346268 7.734420 38 H 11.857257 9.960682 9.809656 4.102906 5.626907 39 H 13.960184 12.182589 11.890662 5.843230 3.488302 40 H 12.521772 11.278956 10.552428 4.848543 3.489129 41 H 10.100682 8.806566 8.111339 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954263 12.123381 43 H 4.151323 2.778071 2.083239 5.079052 12.379958 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070896 3.611983 1.516217 0.000000 15 C 4.720517 4.144233 2.695928 1.567984 0.000000 16 C 5.116281 5.057342 3.898180 2.589653 1.478400 17 C 5.834430 5.739499 4.984159 3.819870 2.449525 18 C 6.397229 5.871716 5.300961 4.368273 2.816590 19 C 5.874431 4.961622 4.502955 3.884548 2.437619 20 C 4.942447 3.921784 3.176037 2.672440 1.468762 21 C 5.500304 4.800129 2.594259 1.467374 1.580378 22 C 6.623023 6.177011 3.871083 2.617121 2.687374 23 C 8.502915 8.397736 6.064534 4.789396 4.902352 24 C 8.808775 8.382801 6.024596 4.833291 4.740816 25 C 10.211182 9.655213 7.301355 6.185116 5.972728 26 C 11.292238 10.882434 8.499354 7.339255 7.181445 27 C 12.584901 12.072727 9.697264 8.585148 8.355014 28 C 12.902937 12.175663 9.859253 8.844172 8.507648 29 C 11.977601 11.100285 8.855105 7.920849 7.522657 30 C 10.613672 9.797237 7.528459 6.552869 6.197511 31 C 14.299399 13.510974 11.215704 10.236606 9.863040 32 H 1.080589 3.137188 4.464567 4.892116 5.500403 33 H 3.150956 1.079889 2.879945 4.054627 4.431503 34 H 5.195487 5.483844 4.174844 2.766731 2.218505 35 H 7.453134 6.918810 6.345327 5.377941 3.813677 36 H 5.973244 4.902681 2.750855 2.174935 2.208852 37 H 9.268185 9.315238 7.001966 5.728549 5.882071 38 H 11.217606 11.003681 8.618560 7.404149 7.350121 39 H 13.432604 13.013963 10.621292 9.482140 9.287262 40 H 12.407927 11.373745 9.223761 8.393310 7.924255 41 H 9.942472 8.981397 6.797561 5.919195 5.502500 42 H 4.148706 2.668296 1.085134 2.174779 2.907747 43 H 3.892970 3.180757 1.092710 2.117057 3.557947 16 17 18 19 20 16 C 0.000000 17 C 1.344238 0.000000 18 C 2.411879 1.446141 0.000000 19 C 2.772564 2.378438 1.349006 0.000000 20 C 2.436825 2.723940 2.345388 1.333446 0.000000 21 C 2.638997 3.742990 4.083557 3.662188 2.647698 22 C 3.118523 4.179441 4.711540 4.633937 3.879998 23 C 4.785102 5.670592 6.419864 6.697462 6.157719 24 C 4.862005 5.630201 6.080592 6.236736 5.774415 25 C 6.107246 6.701671 6.966520 7.141322 6.828264 26 C 7.154986 7.721481 8.096288 8.395806 8.118206 27 C 8.359963 8.825187 9.067471 9.361561 9.174528 28 C 8.658053 9.038377 9.058767 9.245224 9.130483 29 C 7.822466 8.191434 8.070405 8.128047 8.011319 30 C 6.521059 6.991087 6.966565 7.000656 6.782322 31 C 10.017524 10.326154 10.263218 10.451498 10.406051 32 H 5.663719 6.312876 7.000942 6.629899 5.798579 33 H 5.513557 6.102989 5.986159 4.899025 3.914106 34 H 1.081343 2.108004 3.394890 3.853739 3.427200 35 H 3.307615 2.181855 1.088656 2.160202 3.324110 36 H 3.477844 4.397163 4.403679 3.725826 2.718626 37 H 5.620931 6.456257 7.292671 7.671443 7.171161 38 H 7.190105 7.817204 8.373514 8.754003 8.426269 39 H 9.207076 9.664501 9.977497 10.338903 10.161287 40 H 8.326523 8.617398 8.319721 8.282303 8.231985 41 H 5.995468 6.454892 6.287465 6.172002 5.937178 42 H 4.304650 5.236400 5.258220 4.251639 2.951453 43 H 4.680550 5.870347 6.284349 5.535386 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447338 6.306966 5.211373 4.269112 2.794650 29 C 6.478526 5.512634 4.953627 3.762258 2.420058 30 C 5.120031 4.128586 3.772886 2.484439 1.398628 31 C 8.822947 7.722898 6.621440 5.702782 4.228332 32 H 6.331521 7.342505 9.050890 9.478834 10.911697 33 H 5.010695 6.458490 8.787002 8.609268 9.786042 34 H 2.952389 3.073172 4.322042 4.697061 6.031782 35 H 4.930169 5.374194 6.847937 6.425671 7.132388 36 H 1.084756 2.125567 4.475302 3.907855 4.939755 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228584 6.869501 5.064283 4.650165 3.402000 40 H 6.932063 6.144217 5.894671 4.629253 3.402384 41 H 4.457882 3.726132 4.039134 2.673899 2.143534 42 H 2.759947 4.148505 6.475224 6.207030 7.351423 43 H 3.058078 4.073730 6.035757 6.087741 7.361561 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716906 2.452469 1.433682 2.452539 3.717616 32 H 11.926157 13.247699 13.643733 12.776352 11.401928 33 H 11.074119 12.194467 12.175068 11.023370 9.775626 34 H 6.937169 8.214144 8.682719 7.986810 6.666660 35 H 8.197558 9.055963 8.980121 8.023901 7.046042 36 H 6.270651 7.329703 7.304780 6.205595 4.916443 37 H 2.911666 4.247242 5.289120 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867357 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631888 9.740234 9.747601 8.640804 7.374785 43 H 8.487626 9.693489 9.917325 8.980498 7.666623 31 32 33 34 35 31 C 0.000000 32 H 15.054407 0.000000 33 H 13.461861 4.166399 0.000000 34 H 10.073010 5.610093 6.085667 0.000000 35 H 10.098918 8.023012 6.978789 4.187789 0.000000 36 H 8.618850 6.900893 4.882273 3.961432 5.184872 37 H 6.628396 9.737022 9.759630 5.032265 7.665588 38 H 4.579111 11.772884 11.295700 6.812669 8.525497 39 H 2.673605 14.052534 13.176727 8.981652 9.940943 40 H 2.673769 13.255214 11.196415 8.610080 8.217729 41 H 4.593547 10.782946 8.885401 6.287681 6.416807 42 H 11.050135 5.198661 2.576492 4.789630 6.248935 43 H 11.272766 4.796776 3.545922 4.768901 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634008 2.243057 0.000000 39 H 8.333274 4.693602 2.450813 0.000000 40 H 6.514205 6.336645 4.950915 4.297953 0.000000 41 H 4.097743 4.789948 4.289929 4.949505 2.475368 42 H 2.495266 7.476719 8.882223 10.717149 8.887323 43 H 3.194467 6.906366 8.551356 10.578035 9.394729 41 42 43 41 H 0.000000 42 H 6.536325 0.000000 43 H 7.010327 1.774698 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): 0.3202113 0.0637647 0.0616382 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 2859.4092699407 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000006 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2670. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2728 1307. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2670. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2460 1661. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000000965 0.000000152 -0.000000512 2 9 0.000000564 0.000001896 -0.000000500 3 9 0.000001343 -0.000000085 0.000000726 4 8 -0.000000496 0.000000027 -0.000000160 5 1 -0.000000378 0.000000088 -0.000000223 6 7 0.000000749 -0.000000106 0.000000504 7 7 0.000000162 -0.000000169 0.000000073 8 7 0.000000458 -0.000000366 0.000000320 9 7 -0.000000258 -0.000000250 -0.000000066 10 7 -0.000000627 -0.000000550 -0.000000166 11 6 0.000000359 0.000000038 0.000000087 12 6 0.000000894 -0.000000406 0.000000660 13 6 0.000000265 -0.000000711 0.000000401 14 6 0.000000147 -0.000000138 0.000000088 15 6 0.000000294 0.000000255 0.000000040 16 6 0.000000481 0.000000865 -0.000000145 17 6 0.000000815 0.000001470 -0.000000156 18 6 0.000001205 0.000001070 0.000000136 19 6 0.000001634 0.000000926 0.000000382 20 6 0.000001113 0.000000188 0.000000420 21 6 0.000000062 -0.000000293 0.000000159 22 6 -0.000000290 -0.000000140 -0.000000135 23 6 -0.000001200 0.000000034 -0.000000555 24 6 -0.000000724 -0.000000128 -0.000000258 25 6 -0.000000722 -0.000000231 -0.000000234 26 6 -0.000001187 -0.000000123 -0.000000514 27 6 -0.000001195 -0.000000318 -0.000000541 28 6 -0.000000661 -0.000000389 -0.000000226 29 6 -0.000000157 -0.000000489 0.000000014 30 6 -0.000000222 -0.000000407 0.000000055 31 6 -0.000000737 -0.000000466 0.000000117 32 1 0.000000203 0.000000321 -0.000000030 33 1 0.000001220 -0.000000658 0.000000830 34 1 -0.000000101 0.000001015 -0.000000413 35 1 0.000001517 0.000001611 0.000000070 36 1 0.000000370 -0.000000561 0.000000368 37 1 -0.000001584 0.000000163 -0.000000811 38 1 -0.000001569 0.000000037 -0.000000745 39 1 -0.000001552 -0.000000134 -0.000000659 40 1 0.000000166 -0.000000639 0.000000345 41 1 0.000000124 -0.000000500 0.000000275 42 1 0.000000605 -0.000000877 0.000000618 43 1 -0.000000125 -0.000001023 0.000000358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001896 RMS 0.000000654 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 0.000000051 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 39 106 109 111 116 117 118 124 129 DE= 2.91D-11 DEPred=-1.07D-11 R=-2.71D+00 Trust test=-2.71D+00 RLast= 3.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00085 0.00162 0.00268 0.00416 0.00798 Eigenvalues --- 0.01019 0.01328 0.01502 0.01652 0.01827 Eigenvalues --- 0.01874 0.01914 0.02008 0.02032 0.02100 Eigenvalues --- 0.02119 0.02160 0.02171 0.02194 0.02207 Eigenvalues --- 0.02233 0.02239 0.02288 0.02337 0.02401 Eigenvalues --- 0.02515 0.02544 0.02596 0.02787 0.02828 Eigenvalues --- 0.02968 0.03418 0.03777 0.04110 0.05447 Eigenvalues --- 0.05492 0.05554 0.06178 0.06652 0.06889 Eigenvalues --- 0.07351 0.07648 0.09141 0.09921 0.12275 Eigenvalues --- 0.12858 0.14102 0.15172 0.15856 0.15909 Eigenvalues --- 0.15954 0.15997 0.16002 0.16016 0.16142 Eigenvalues --- 0.16646 0.17598 0.19544 0.20585 0.21271 Eigenvalues --- 0.21905 0.22269 0.22636 0.23146 0.23826 Eigenvalues --- 0.24033 0.24177 0.24241 0.24455 0.24983 Eigenvalues --- 0.25135 0.25544 0.25930 0.27121 0.28026 Eigenvalues --- 0.28634 0.29870 0.30521 0.31672 0.32064 Eigenvalues --- 0.32980 0.33727 0.34382 0.34911 0.35002 Eigenvalues --- 0.35165 0.35285 0.35380 0.35425 0.35479 Eigenvalues --- 0.35540 0.35582 0.35757 0.35893 0.35980 Eigenvalues --- 0.36035 0.36188 0.36376 0.40002 0.41660 Eigenvalues --- 0.42765 0.42909 0.43382 0.46103 0.46680 Eigenvalues --- 0.46887 0.47225 0.48182 0.48962 0.49889 Eigenvalues --- 0.51022 0.51178 0.51499 0.53113 0.53754 Eigenvalues --- 0.55149 0.55841 0.56996 0.59202 0.60685 Eigenvalues --- 0.64770 0.66427 1.33964 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-5.05830403D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62796 0.37204 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000691 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 -0.00000 0.00000 -0.00000 3.29531 R2 3.24083 0.00000 0.00000 -0.00000 0.00000 3.24083 R3 2.54101 0.00000 0.00000 -0.00000 -0.00000 2.54101 R4 2.55794 0.00000 0.00000 0.00000 0.00000 2.55794 R5 1.85483 0.00000 0.00000 -0.00000 0.00000 1.85483 R6 2.60610 -0.00000 -0.00000 0.00000 -0.00000 2.60610 R7 2.55824 -0.00000 -0.00000 0.00000 -0.00000 2.55824 R8 2.49689 0.00000 -0.00000 0.00000 -0.00000 2.49689 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 -0.00000 0.00000 2.49263 R11 2.53144 -0.00000 0.00000 0.00000 0.00000 2.53144 R12 2.74701 0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 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0.00000 0.00000 2.51985 R32 2.79168 -0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 -0.00000 -0.00000 0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R41 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 -0.00000 0.00000 0.00000 2.64082 R44 2.70927 0.00000 -0.00000 0.00000 0.00000 2.70927 R45 2.61590 -0.00000 -0.00000 0.00000 -0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 0.00000 0.00000 -0.00000 0.00000 1.55364 A2 1.86980 -0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79678 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-2.52081 -0.00000 -0.00000 -0.00001 -0.00001 -2.52082 D56 0.49078 -0.00000 -0.00000 -0.00000 -0.00001 0.49078 D57 1.19138 -0.00000 -0.00000 -0.00001 -0.00001 1.19137 D58 -2.08021 -0.00000 -0.00000 -0.00001 -0.00001 -2.08022 D59 -0.21487 -0.00000 -0.00000 -0.00000 -0.00000 -0.21488 D60 -2.56671 -0.00000 -0.00000 -0.00000 -0.00000 -2.56671 D61 2.31336 -0.00000 -0.00000 0.00000 0.00000 2.31336 D62 -0.03848 0.00000 0.00000 0.00000 0.00000 -0.03848 D63 3.13313 -0.00000 -0.00000 -0.00000 -0.00000 3.13313 D64 -0.20400 -0.00000 -0.00000 -0.00000 -0.00000 -0.20401 D65 -0.02304 -0.00000 -0.00000 -0.00000 -0.00000 -0.02304 D66 2.92301 0.00000 -0.00000 -0.00000 -0.00000 2.92301 D67 -2.84901 0.00000 -0.00000 -0.00000 -0.00000 -2.84901 D68 0.46869 -0.00000 -0.00000 -0.00000 -0.00000 0.46869 D69 0.48420 -0.00000 -0.00000 -0.00000 -0.00000 0.48420 D70 -2.48129 -0.00000 -0.00000 -0.00000 -0.00000 -2.48129 D71 -0.25702 0.00000 0.00000 -0.00000 0.00000 -0.25702 D72 2.69608 0.00000 0.00000 0.00000 0.00000 2.69608 D73 2.76701 0.00000 0.00000 0.00000 0.00001 2.76701 D74 -0.24009 0.00000 0.00000 0.00000 0.00000 -0.24008 D75 -0.09114 -0.00000 -0.00000 -0.00000 -0.00001 -0.09114 D76 3.02335 0.00000 -0.00000 -0.00000 -0.00000 3.02335 D77 1.24785 -0.00000 0.00000 -0.00000 -0.00000 1.24784 D78 -1.92085 0.00000 0.00000 -0.00000 -0.00000 -1.92085 D79 -2.68774 -0.00000 -0.00000 -0.00000 -0.00000 -2.68774 D80 0.42675 -0.00000 -0.00000 -0.00000 -0.00000 0.42675 D81 0.00534 0.00000 0.00000 -0.00000 0.00000 0.00534 D82 -3.13557 -0.00000 -0.00000 -0.00000 -0.00000 -3.13558 D83 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D84 -0.00094 -0.00000 -0.00000 0.00000 -0.00000 -0.00094 D85 3.14125 -0.00000 -0.00000 0.00000 -0.00000 3.14125 D86 -0.00035 -0.00000 -0.00000 0.00000 -0.00000 -0.00035 D87 -0.00105 -0.00000 -0.00000 0.00000 -0.00000 -0.00105 D88 3.14053 -0.00000 -0.00000 0.00000 0.00000 3.14053 D89 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D90 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D91 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D92 -3.14133 -0.00000 -0.00000 -0.00000 -0.00000 -3.14133 D93 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D94 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D95 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D96 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00023 -0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D100 -0.00026 0.00000 0.00000 -0.00000 -0.00000 -0.00026 D101 0.00011 0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D104 0.00019 -0.00000 -0.00000 0.00000 0.00000 0.00019 D105 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 0.00000 -0.00000 3.14140 D111 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 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 0.000007 0.000004 NO Predicted change in Energy=-7.574918D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732978 5.276219 7.319063 2 9 0 -1.124204 7.878424 3.771775 3 9 0 3.834161 9.718472 3.960929 4 8 0 3.139133 5.677427 4.877608 5 1 0 3.376317 5.429708 3.957940 6 7 0 5.318612 7.406521 0.969550 7 7 0 4.495090 6.001970 2.519043 8 7 0 4.997055 7.113094 3.110133 9 7 0 2.016963 7.547543 8.471807 10 7 0 -0.448121 9.374173 15.437729 11 6 0 4.708255 6.228162 1.237140 12 6 0 5.478258 7.936423 2.169362 13 6 0 4.934060 7.260084 4.554964 14 6 0 3.530426 6.987304 5.059261 15 6 0 2.380811 8.044520 4.920495 16 6 0 1.044592 7.520277 4.566444 17 6 0 0.090866 8.347838 4.105435 18 6 0 0.283474 9.778369 4.193775 19 6 0 1.558944 10.217536 4.182571 20 6 0 2.589604 9.395878 4.384306 21 6 0 3.039581 7.615154 6.291357 22 6 0 2.290478 6.927912 7.363241 23 6 0 1.089996 5.482137 8.895547 24 6 0 1.333194 6.743671 9.357343 25 6 0 0.942603 7.293540 10.668632 26 6 0 0.246669 6.522420 11.606435 27 6 0 -0.113144 7.052106 12.832610 28 6 0 0.221107 8.374172 13.142848 29 6 0 0.916060 9.154778 12.215166 30 6 0 1.270745 8.614335 10.991098 31 6 0 -0.149269 8.927520 14.412522 32 1 0 4.413403 5.519011 0.476982 33 1 0 5.925087 8.892314 2.399093 34 1 0 0.837682 6.466694 4.694712 35 1 0 -0.579325 10.398601 4.430555 36 1 0 3.646636 8.420315 6.691226 37 1 0 0.580408 4.667293 9.387219 38 1 0 -0.020205 5.496164 11.383100 39 1 0 -0.652061 6.446643 13.551932 40 1 0 1.174946 10.179356 12.455892 41 1 0 1.808995 9.212620 10.267091 42 1 0 5.278736 8.256699 4.810843 43 1 0 5.595403 6.522601 5.016224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245781 0.000000 3 F 5.951945 5.292159 0.000000 4 O 2.845864 4.923748 4.201597 0.000000 5 H 3.744499 5.126945 4.313135 0.981535 0.000000 6 N 7.596793 7.041664 4.061658 4.797167 4.075632 7 N 5.585353 6.055319 4.040824 2.739850 1.910382 8 N 5.634128 6.204298 2.977276 2.938875 2.485831 9 N 2.562884 5.662748 5.325708 4.204148 5.167984 10 N 9.352174 11.780868 12.254527 11.749488 12.726771 11 C 6.837270 6.570032 4.512797 4.002308 3.132785 12 C 6.900958 6.794380 3.014708 4.231923 3.728376 13 C 4.671497 6.139894 2.757958 2.414678 2.476545 14 C 3.356387 4.910936 2.959370 1.379088 1.913834 15 C 3.719719 3.692192 2.415597 2.485965 2.958849 16 C 3.617539 2.337401 3.602833 2.807138 3.190251 17 C 4.739070 1.344647 3.988957 4.125442 4.396751 18 C 5.669025 2.401964 3.558818 5.043822 5.341550 19 C 5.855295 3.583222 2.339830 4.857228 5.126071 20 C 5.130126 4.058354 1.353602 3.791069 4.065859 21 C 2.869496 4.873881 3.238240 2.400704 3.214716 22 C 1.743802 5.046004 4.663251 2.909003 3.875531 23 C 1.714972 6.074365 7.058855 4.514524 5.441505 24 C 2.543192 6.206855 6.650231 4.946344 5.920676 25 C 3.989221 7.223601 7.696407 6.400978 7.377684 26 C 4.705708 8.068453 9.029873 7.372752 8.335958 27 C 6.079567 9.154440 10.069630 8.703396 9.673070 28 C 6.767535 9.480118 9.958360 9.170686 10.148288 29 C 6.299396 8.779670 8.772998 8.418656 9.386735 30 C 4.984026 7.641726 7.563960 7.034988 8.002537 31 C 8.197073 10.736694 11.212900 10.596757 11.574227 32 H 7.352394 6.862039 5.487156 4.584143 3.633261 33 H 7.406485 7.252913 2.737488 4.923422 4.573387 34 H 3.017616 2.587236 4.482342 2.439892 2.839515 35 H 6.318941 2.661236 4.490209 6.026298 6.368702 36 H 3.733846 5.619409 3.029010 3.327192 4.060500 37 H 2.444684 6.689565 8.096046 5.282427 6.154304 38 H 4.431526 8.051475 9.368706 7.234341 8.165402 39 H 6.775467 9.895675 11.082346 9.497827 10.454983 40 H 7.123143 9.273310 8.913374 9.030824 9.981001 41 H 4.918526 7.250715 6.642655 6.581290 7.521457 42 H 5.267525 6.497723 2.223945 3.351865 3.512622 43 H 4.666353 6.967067 3.798580 2.601306 2.690487 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197843 6.630634 6.149572 0.000000 10 N 15.698888 14.237259 13.664994 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830979 15.431862 12 C 1.321300 2.197955 1.339581 7.200875 14.602694 13 C 3.608950 2.433212 1.453655 4.892213 12.323629 14 C 4.483200 2.890357 2.442524 3.774905 11.368315 15 C 4.964643 3.795940 3.315071 3.604329 10.971921 16 C 5.587292 4.289877 4.231856 4.024687 11.128790 17 C 6.168401 5.236117 5.156152 4.838959 11.391434 18 C 6.432255 5.899460 5.522302 5.126707 11.274977 19 C 5.688621 5.399933 4.754817 5.073084 11.463776 20 C 4.802664 4.316097 3.553932 4.522380 11.463264 21 C 5.793025 4.353300 3.768813 2.409291 9.945569 22 C 7.090694 5.402216 5.044678 1.299104 8.870258 23 C 9.187267 7.247392 7.169111 2.303199 7.766203 24 C 9.310102 7.570341 7.251758 1.377652 6.860300 25 C 10.641166 8.983547 8.579164 2.458619 5.385856 26 C 11.817342 10.044931 9.752036 3.743088 4.826390 27 C 13.052271 11.344966 10.983825 4.878465 3.505831 28 C 13.232917 11.694422 11.182815 5.072183 2.591206 29 C 12.202571 10.805760 10.184528 4.219944 3.506286 30 C 10.875452 9.433799 8.845830 2.835792 4.827462 31 C 14.591938 13.098998 12.550729 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589242 16.196316 33 H 2.149183 3.226976 2.128954 7.345726 14.520882 34 H 5.902444 4.280904 4.497678 4.101876 11.203533 35 H 7.464366 6.980969 6.605610 5.585782 11.055521 36 H 6.046557 4.896466 4.044340 2.566717 9.704546 37 H 10.040473 8.017353 8.055466 3.346268 7.734421 38 H 11.857253 9.960685 9.809656 4.102906 5.626907 39 H 13.960180 12.182591 11.890661 5.843230 3.488303 40 H 12.521767 11.278957 10.552426 4.848543 3.489129 41 H 10.100677 8.806568 8.111337 2.457393 5.644127 42 H 3.934454 3.309116 2.068717 4.954263 12.123380 43 H 4.151325 2.778067 2.083239 5.079054 12.379960 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481926 2.538638 0.000000 14 C 4.070895 3.611979 1.516217 0.000000 15 C 4.720515 4.144224 2.695929 1.567985 0.000000 16 C 5.116274 5.057329 3.898179 2.589652 1.478399 17 C 5.834417 5.739480 4.984156 3.819870 2.449525 18 C 6.397215 5.871695 5.300960 4.368273 2.816590 19 C 5.874422 4.961604 4.502956 3.884549 2.437620 20 C 4.942445 3.921773 3.176037 2.672440 1.468761 21 C 5.500303 4.800125 2.594260 1.467373 1.580378 22 C 6.623022 6.177007 3.871083 2.617121 2.687374 23 C 8.502914 8.397733 6.064535 4.789396 4.902351 24 C 8.808774 8.382797 6.024597 4.833291 4.740816 25 C 10.211181 9.655208 7.301355 6.185115 5.972729 26 C 11.292238 10.882430 8.499354 7.339255 7.181444 27 C 12.584900 12.072723 9.697265 8.585148 8.355014 28 C 12.902935 12.175658 9.859253 8.844172 8.507648 29 C 11.977599 11.100280 8.855105 7.920848 7.522658 30 C 10.613670 9.797232 7.528459 6.552868 6.197512 31 C 14.299398 13.510970 11.215704 10.236606 9.863041 32 H 1.080589 3.137188 4.464567 4.892117 5.500403 33 H 3.150956 1.079889 2.879946 4.054622 4.431491 34 H 5.195483 5.483835 4.174843 2.766731 2.218504 35 H 7.453118 6.918788 6.345327 5.377943 3.813678 36 H 5.973243 4.902677 2.750857 2.174934 2.208851 37 H 9.268184 9.315236 7.001967 5.728550 5.882070 38 H 11.217606 11.003678 8.618561 7.404149 7.350120 39 H 13.432603 13.013960 10.621293 9.482139 9.287261 40 H 12.407926 11.373739 9.223760 8.393309 7.924257 41 H 9.942471 8.981391 6.797560 5.919194 5.502502 42 H 4.148706 2.668297 1.085134 2.174779 2.907750 43 H 3.892969 3.180761 1.092710 2.117057 3.557949 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446140 0.000000 19 C 2.772565 2.378439 1.349006 0.000000 20 C 2.436825 2.723940 2.345387 1.333447 0.000000 21 C 2.638998 3.742993 4.083562 3.662192 2.647697 22 C 3.118525 4.179447 4.711548 4.633942 3.879998 23 C 4.785103 5.670597 6.419871 6.697466 6.157717 24 C 4.862008 5.630211 6.080604 6.236743 5.774415 25 C 6.107251 6.701683 6.966534 7.141331 6.828264 26 C 7.154990 7.721491 8.096301 8.395814 8.118205 27 C 8.359966 8.825198 9.067485 9.361570 9.174527 28 C 8.658058 9.038390 9.058784 9.245234 9.130483 29 C 7.822472 8.191449 8.070424 8.128058 8.011320 30 C 6.521065 6.991101 6.966583 7.000667 6.782322 31 C 10.017529 10.326168 10.263236 10.451508 10.406051 32 H 5.663713 6.312864 7.000928 6.629891 5.798579 33 H 5.513540 6.102965 5.986132 4.899001 3.914089 34 H 1.081343 2.108004 3.394889 3.853741 3.427200 35 H 3.307615 2.181854 1.088657 2.160202 3.324109 36 H 3.477845 4.397166 4.403684 3.725830 2.718624 37 H 5.620931 6.456261 7.292677 7.671446 7.171159 38 H 7.190106 7.817211 8.373524 8.754009 8.426268 39 H 9.207079 9.664512 9.977510 10.338911 10.161286 40 H 8.326529 8.617414 8.319741 8.282316 8.231986 41 H 5.995475 6.454907 6.287484 6.172015 5.937179 42 H 4.304651 5.236401 5.258222 4.251642 2.951456 43 H 4.680549 5.870344 6.284349 5.535388 4.205932 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365237 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447337 6.306966 5.211372 4.269112 2.794650 29 C 6.478526 5.512634 4.953627 3.762258 2.420058 30 C 5.120030 4.128586 3.772886 2.484439 1.398628 31 C 8.822947 7.722898 6.621440 5.702782 4.228332 32 H 6.331520 7.342504 9.050890 9.478834 10.911697 33 H 5.010688 6.458484 8.786997 8.609262 9.786036 34 H 2.952388 3.073172 4.322040 4.697061 6.031783 35 H 4.930176 5.374206 6.847948 6.425689 7.132409 36 H 1.084756 2.125567 4.475303 3.907855 4.939755 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228583 6.869501 5.064282 4.650165 3.402000 40 H 6.932063 6.144216 5.894671 4.629253 3.402384 41 H 4.457882 3.726132 4.039134 2.673899 2.143534 42 H 2.759948 4.148505 6.475225 6.207030 7.351422 43 H 3.058081 4.073732 6.035760 6.087743 7.361562 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433682 2.452539 3.717616 32 H 11.926157 13.247699 13.643732 12.776352 11.401928 33 H 11.074113 12.194461 12.175061 11.023362 9.775618 34 H 6.937170 8.214144 8.682721 7.986812 6.666662 35 H 8.197578 9.055985 8.980147 8.023929 7.046068 36 H 6.270651 7.329703 7.304779 6.205594 4.916442 37 H 2.911666 4.247242 5.289120 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631888 9.740234 9.747600 8.640803 7.374784 43 H 8.487628 9.693491 9.917327 8.980499 7.666624 31 32 33 34 35 31 C 0.000000 32 H 15.054407 0.000000 33 H 13.461854 4.166399 0.000000 34 H 10.073012 5.610092 6.085655 0.000000 35 H 10.098945 8.022996 6.978761 4.187789 0.000000 36 H 8.618850 6.900893 4.882266 3.961431 5.184881 37 H 6.628396 9.737022 9.759626 5.032262 7.665598 38 H 4.579111 11.772884 11.295694 6.812668 8.525513 39 H 2.673605 14.052534 13.176721 8.981652 9.940964 40 H 2.673769 13.255214 11.196406 8.610083 8.217759 41 H 4.593547 10.782946 8.885393 6.287684 6.416835 42 H 11.050135 5.198662 2.576493 4.789631 6.248939 43 H 11.272768 4.796773 3.545928 4.768900 7.313934 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634009 2.243057 0.000000 39 H 8.333274 4.693602 2.450812 0.000000 40 H 6.514204 6.336645 4.950915 4.297953 0.000000 41 H 4.097742 4.789948 4.289929 4.949505 2.475368 42 H 2.495267 7.476720 8.882223 10.717149 8.887321 43 H 3.194470 6.906369 8.551358 10.578037 9.394730 41 42 43 41 H 0.000000 42 H 6.536324 0.000000 43 H 7.010327 1.774698 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): 0.3202113 0.0637647 0.0616382 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 2859.4093524334 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2078 1758. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 2465 2408. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000000937 0.000000101 -0.000000477 2 9 0.000000515 0.000001905 -0.000000477 3 9 0.000001241 -0.000000128 0.000000620 4 8 -0.000000399 0.000000009 -0.000000227 5 1 -0.000000415 0.000000080 -0.000000188 6 7 0.000000939 -0.000000161 0.000000478 7 7 -0.000000024 -0.000000076 0.000000059 8 7 0.000000449 -0.000000363 0.000000285 9 7 -0.000000301 -0.000000236 -0.000000063 10 7 -0.000000636 -0.000000604 -0.000000166 11 6 0.000000326 -0.000000005 0.000000118 12 6 0.000000947 -0.000000418 0.000000716 13 6 0.000000203 -0.000000657 0.000000405 14 6 -0.000000020 -0.000000215 0.000000066 15 6 0.000000452 0.000000254 0.000000106 16 6 0.000000337 0.000000943 -0.000000241 17 6 0.000000962 0.000001243 -0.000000123 18 6 0.000001231 0.000001323 0.000000118 19 6 0.000001489 0.000000845 0.000000426 20 6 0.000001298 0.000000259 0.000000426 21 6 0.000000108 -0.000000218 0.000000147 22 6 -0.000000356 -0.000000156 -0.000000146 23 6 -0.000001162 0.000000074 -0.000000584 24 6 -0.000000742 -0.000000139 -0.000000237 25 6 -0.000000712 -0.000000198 -0.000000241 26 6 -0.000001159 -0.000000095 -0.000000543 27 6 -0.000001164 -0.000000173 -0.000000449 28 6 -0.000000702 -0.000000385 -0.000000115 29 6 -0.000000244 -0.000000515 0.000000124 30 6 -0.000000253 -0.000000489 0.000000041 31 6 -0.000000655 -0.000000490 -0.000000096 32 1 0.000000193 0.000000331 -0.000000029 33 1 0.000001253 -0.000000692 0.000000840 34 1 -0.000000090 0.000001007 -0.000000453 35 1 0.000001528 0.000001584 0.000000145 36 1 0.000000380 -0.000000554 0.000000411 37 1 -0.000001569 0.000000156 -0.000000805 38 1 -0.000001551 0.000000014 -0.000000744 39 1 -0.000001514 -0.000000131 -0.000000664 40 1 0.000000138 -0.000000659 0.000000330 41 1 0.000000113 -0.000000487 0.000000244 42 1 0.000000602 -0.000000853 0.000000622 43 1 -0.000000100 -0.000001031 0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001905 RMS 0.000000653 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 0.000000042 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 39 106 109 111 116 117 118 124 130 DE= -1.82D-11 DEPred=-7.57D-12 R= 2.40D+00 Trust test= 2.40D+00 RLast= 4.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00060 0.00157 0.00278 0.00382 0.00802 Eigenvalues --- 0.01058 0.01359 0.01498 0.01656 0.01831 Eigenvalues --- 0.01881 0.01936 0.02001 0.02035 0.02098 Eigenvalues --- 0.02119 0.02162 0.02170 0.02195 0.02207 Eigenvalues --- 0.02233 0.02241 0.02293 0.02327 0.02399 Eigenvalues --- 0.02508 0.02552 0.02593 0.02767 0.02829 Eigenvalues --- 0.02937 0.03406 0.03757 0.04093 0.05450 Eigenvalues --- 0.05553 0.05767 0.06202 0.06654 0.06912 Eigenvalues --- 0.07453 0.07705 0.09162 0.09995 0.12308 Eigenvalues --- 0.12893 0.14267 0.15313 0.15859 0.15913 Eigenvalues --- 0.15951 0.15998 0.16001 0.16015 0.16133 Eigenvalues --- 0.16750 0.17607 0.19513 0.20695 0.21144 Eigenvalues --- 0.21976 0.22308 0.22646 0.23149 0.23933 Eigenvalues --- 0.24046 0.24177 0.24272 0.24419 0.24992 Eigenvalues --- 0.25176 0.25560 0.26204 0.27050 0.28111 Eigenvalues --- 0.28846 0.29784 0.30501 0.31606 0.32209 Eigenvalues --- 0.33062 0.33811 0.34396 0.34969 0.35035 Eigenvalues --- 0.35160 0.35299 0.35394 0.35423 0.35479 Eigenvalues --- 0.35542 0.35580 0.35772 0.35896 0.35984 Eigenvalues --- 0.36035 0.36227 0.36425 0.40455 0.41973 Eigenvalues --- 0.42771 0.43194 0.43862 0.46116 0.46804 Eigenvalues --- 0.47015 0.47280 0.48206 0.49056 0.50046 Eigenvalues --- 0.50895 0.51196 0.51473 0.53105 0.53704 Eigenvalues --- 0.55489 0.56041 0.56994 0.59329 0.60920 Eigenvalues --- 0.64808 0.66765 1.33501 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-3.83049252D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58101 0.41899 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002283 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.24083 0.00000 -0.00000 -0.00000 -0.00000 3.24083 R3 2.54101 0.00000 0.00000 0.00000 0.00000 2.54101 R4 2.55794 -0.00000 -0.00000 0.00000 -0.00000 2.55794 R5 1.85483 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60610 -0.00000 0.00000 -0.00000 -0.00000 2.60610 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49689 0.00000 0.00000 -0.00000 0.00000 2.49689 R9 2.56053 0.00000 -0.00000 0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 -0.00000 -0.00000 2.49263 R11 2.53144 -0.00000 -0.00000 -0.00000 -0.00000 2.53144 R12 2.74701 0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60338 0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 0.00000 -0.00000 0.00000 0.00000 2.86524 R19 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96306 0.00000 -0.00000 -0.00000 -0.00000 2.96306 R22 2.77293 0.00000 0.00000 -0.00000 0.00000 2.77293 R23 2.79377 -0.00000 0.00000 -0.00000 0.00000 2.79377 R24 2.77556 0.00000 0.00000 -0.00000 -0.00000 2.77556 R25 2.98648 -0.00000 -0.00000 0.00000 0.00000 2.98648 R26 2.54024 -0.00000 -0.00000 -0.00000 -0.00000 2.54024 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73281 0.00000 0.00000 0.00000 0.00000 2.73281 R29 2.54925 0.00000 -0.00000 0.00000 -0.00000 2.54925 R30 2.05726 0.00000 -0.00000 0.00000 0.00000 2.05726 R31 2.51985 0.00000 -0.00000 -0.00000 -0.00000 2.51985 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 -0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R41 2.64280 -0.00000 -0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 -0.00000 0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 -0.00000 0.00000 0.00000 2.64082 R44 2.70927 -0.00000 -0.00000 0.00000 0.00000 2.70927 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 0.00000 -0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 0.00000 -0.00000 0.00000 0.00000 1.86980 A3 1.79678 0.00000 -0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 0.00000 0.00000 0.00000 1.79616 A5 1.90786 0.00000 -0.00000 -0.00000 -0.00000 1.90786 A6 2.09492 0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 -0.00000 -0.00000 0.00000 0.00000 2.28028 A8 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A9 1.99789 -0.00000 -0.00000 0.00000 0.00000 1.99789 A10 2.15941 0.00000 0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92604 -0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21201 0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93105 0.00000 0.00000 0.00000 0.00000 1.93105 A16 1.88965 -0.00000 -0.00000 0.00000 -0.00000 1.88965 A17 1.90190 -0.00000 -0.00000 -0.00000 -0.00000 1.90190 A18 1.96151 0.00000 -0.00000 -0.00000 -0.00000 1.96151 A19 1.87389 -0.00000 0.00000 0.00000 0.00000 1.87389 A20 1.90506 0.00000 -0.00000 -0.00000 -0.00000 1.90506 A21 1.97114 -0.00000 0.00000 0.00000 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0.00000 0.00001 3.04230 D55 -2.52082 0.00000 0.00000 0.00000 0.00000 -2.52081 D56 0.49078 0.00000 0.00000 0.00000 0.00000 0.49078 D57 1.19137 0.00000 0.00001 0.00000 0.00001 1.19138 D58 -2.08022 0.00000 0.00000 0.00000 0.00001 -2.08021 D59 -0.21488 0.00000 0.00000 0.00000 0.00000 -0.21488 D60 -2.56671 0.00000 0.00000 0.00000 0.00000 -2.56671 D61 2.31336 0.00000 -0.00000 -0.00000 -0.00000 2.31336 D62 -0.03848 0.00000 -0.00000 -0.00000 -0.00000 -0.03848 D63 3.13313 0.00000 0.00000 0.00000 0.00000 3.13313 D64 -0.20401 -0.00000 0.00000 0.00000 0.00000 -0.20400 D65 -0.02304 0.00000 0.00000 0.00000 0.00000 -0.02304 D66 2.92301 -0.00000 0.00000 -0.00000 -0.00000 2.92301 D67 -2.84901 -0.00000 0.00000 -0.00000 0.00000 -2.84901 D68 0.46869 0.00000 0.00000 0.00000 0.00000 0.46869 D69 0.48420 0.00000 0.00000 0.00000 0.00000 0.48420 D70 -2.48129 0.00000 0.00000 0.00000 0.00000 -2.48129 D71 -0.25702 -0.00000 -0.00000 -0.00000 -0.00000 -0.25702 D72 2.69608 -0.00000 -0.00000 -0.00000 -0.00000 2.69608 D73 2.76701 0.00000 -0.00000 0.00000 -0.00000 2.76701 D74 -0.24008 -0.00000 -0.00000 -0.00000 -0.00000 -0.24008 D75 -0.09114 0.00000 0.00000 0.00002 0.00003 -0.09111 D76 3.02335 0.00000 0.00000 0.00002 0.00002 3.02337 D77 1.24784 0.00000 0.00000 0.00002 0.00002 1.24787 D78 -1.92085 0.00000 0.00000 0.00002 0.00002 -1.92083 D79 -2.68774 0.00000 0.00000 0.00002 0.00002 -2.68772 D80 0.42675 0.00000 0.00000 0.00002 0.00002 0.42677 D81 0.00534 -0.00000 -0.00000 -0.00000 -0.00000 0.00534 D82 -3.13558 -0.00000 0.00000 -0.00000 -0.00000 -3.13558 D83 3.13998 0.00000 -0.00000 -0.00000 -0.00000 3.13998 D84 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D85 3.14125 0.00000 0.00000 -0.00001 -0.00001 3.14124 D86 -0.00035 0.00000 0.00000 -0.00001 -0.00001 -0.00036 D87 -0.00105 0.00000 0.00000 -0.00001 -0.00001 -0.00105 D88 3.14053 0.00000 -0.00000 -0.00001 -0.00001 3.14053 D89 -3.14150 0.00000 -0.00000 0.00000 0.00000 -3.14150 D90 0.00025 0.00000 -0.00000 -0.00000 -0.00000 0.00025 D91 0.00010 0.00000 -0.00000 -0.00000 -0.00000 0.00010 D92 -3.14133 0.00000 0.00000 -0.00000 -0.00000 -3.14133 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D95 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D98 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D99 3.14120 0.00000 -0.00000 0.00000 0.00000 3.14121 D100 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14158 -0.00000 -0.00000 0.00000 0.00000 3.14158 D104 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 D108 -0.00022 -0.00000 -0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.179231D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733020 5.276203 7.319076 2 9 0 -1.124210 7.878443 3.771825 3 9 0 3.834165 9.718469 3.960923 4 8 0 3.139134 5.677424 4.877601 5 1 0 3.376313 5.429707 3.957931 6 7 0 5.318597 7.406520 0.969536 7 7 0 4.495077 6.001969 2.519031 8 7 0 4.997050 7.113091 3.110120 9 7 0 2.016972 7.547538 8.471805 10 7 0 -0.448170 9.374190 15.437702 11 6 0 4.708237 6.228164 1.237126 12 6 0 5.478252 7.936419 2.169349 13 6 0 4.934064 7.260077 4.554952 14 6 0 3.530431 6.987298 5.059256 15 6 0 2.380821 8.044520 4.920503 16 6 0 1.044595 7.520284 4.566465 17 6 0 0.090867 8.347850 4.105472 18 6 0 0.283481 9.778380 4.193819 19 6 0 1.558953 10.217542 4.182601 20 6 0 2.589613 9.395878 4.384317 21 6 0 3.039599 7.615145 6.291359 22 6 0 2.290498 6.927903 7.363244 23 6 0 1.090030 5.482123 8.895556 24 6 0 1.333209 6.743664 9.357345 25 6 0 0.942606 7.293538 10.668627 26 6 0 0.246670 6.522419 11.606430 27 6 0 -0.113156 7.052110 12.832599 28 6 0 0.221084 8.374180 13.142831 29 6 0 0.916038 9.154785 12.215150 30 6 0 1.270737 8.614337 10.991088 31 6 0 -0.149306 8.927533 14.412499 32 1 0 4.413377 5.519015 0.476969 33 1 0 5.925086 8.892308 2.399080 34 1 0 0.837683 6.466700 4.694729 35 1 0 -0.579311 10.398614 4.430615 36 1 0 3.646660 8.420303 6.691227 37 1 0 0.580452 4.667276 9.387233 38 1 0 -0.020197 5.496160 11.383099 39 1 0 -0.652074 6.446648 13.551921 40 1 0 1.174915 10.179366 12.455872 41 1 0 1.808987 9.212621 10.267081 42 1 0 5.278742 8.256691 4.810831 43 1 0 5.595408 6.522592 5.016206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245798 0.000000 3 F 5.951952 5.292158 0.000000 4 O 2.845863 4.923751 4.201597 0.000000 5 H 3.744499 5.126953 4.313134 0.981535 0.000000 6 N 7.596794 7.041683 4.061656 4.797167 4.075631 7 N 5.585350 6.055331 4.040821 2.739848 1.910380 8 N 5.634125 6.204308 2.977275 2.938874 2.485830 9 N 2.562884 5.662714 5.325710 4.204150 5.167985 10 N 9.352175 11.780788 12.254524 11.749491 12.726773 11 C 6.837270 6.570050 4.512794 4.002307 3.132784 12 C 6.900957 6.794395 3.014708 4.231923 3.728375 13 C 4.671490 6.139897 2.757959 2.414678 2.476545 14 C 3.356385 4.910937 2.959372 1.379088 1.913834 15 C 3.719728 3.692192 2.415597 2.485965 2.958851 16 C 3.617554 2.337401 3.602832 2.807139 3.190256 17 C 4.739085 1.344647 3.988956 4.125444 4.396758 18 C 5.669038 2.401965 3.558818 5.043824 5.341556 19 C 5.855306 3.583222 2.339830 4.857228 5.126074 20 C 5.130135 4.058354 1.353602 3.791069 4.065860 21 C 2.869496 4.873877 3.238246 2.400705 3.214717 22 C 1.743803 5.045993 4.663256 2.909004 3.875532 23 C 1.714972 6.074358 7.058860 4.514524 5.441505 24 C 2.543193 6.206824 6.650234 4.946345 5.920678 25 C 3.989221 7.223553 7.696408 6.400980 7.377685 26 C 4.705709 8.068404 9.029874 7.372754 8.335960 27 C 6.079568 9.154380 10.069630 8.703398 9.673072 28 C 6.767536 9.480049 9.958358 9.170689 10.148290 29 C 6.299396 8.779601 8.772996 8.418658 9.386736 30 C 4.984026 7.641666 7.563960 7.034990 8.002538 31 C 8.197074 10.736618 11.212897 10.596760 11.574229 32 H 7.352395 6.862059 5.487152 4.584142 3.633260 33 H 7.406484 7.252925 2.737490 4.923422 4.573387 34 H 3.017633 2.587236 4.482340 2.439892 2.839519 35 H 6.318954 2.661237 4.490209 6.026298 6.368708 36 H 3.733842 5.619406 3.029019 3.327192 4.060500 37 H 2.444684 6.689564 8.096051 5.282427 6.154305 38 H 4.431527 8.051435 9.368708 7.234343 8.165404 39 H 6.775468 9.895616 11.082345 9.497830 10.454985 40 H 7.123143 9.273235 8.913371 9.030826 9.981003 41 H 4.918526 7.250657 6.642654 6.581292 7.521458 42 H 5.267518 6.497723 2.223948 3.351865 3.512622 43 H 4.666341 6.967071 3.798582 2.601308 2.690488 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197845 6.630634 6.149575 0.000000 10 N 15.698890 14.237262 13.665001 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830979 15.431862 12 C 1.321300 2.197955 1.339581 7.200878 14.602700 13 C 3.608950 2.433212 1.453655 4.892218 12.323642 14 C 4.483202 2.890357 2.442525 3.774906 11.368318 15 C 4.964647 3.795941 3.315072 3.604320 10.971904 16 C 5.587301 4.289882 4.231860 4.024667 11.128752 17 C 6.168416 5.236126 5.156160 4.838929 11.391372 18 C 6.432272 5.899469 5.522309 5.126677 11.274909 19 C 5.688634 5.399939 4.754823 5.073063 11.463729 20 C 4.802670 4.316099 3.553935 4.522370 11.463241 21 C 5.793027 4.353299 3.768813 2.409291 9.945570 22 C 7.090696 5.402215 5.044679 1.299103 8.870258 23 C 9.187267 7.247390 7.169109 2.303199 7.766203 24 C 9.310104 7.570341 7.251760 1.377652 6.860300 25 C 10.641167 8.983548 8.579167 2.458619 5.385856 26 C 11.817343 10.044932 9.752040 3.743088 4.826390 27 C 13.052273 11.344968 10.983830 4.878465 3.505831 28 C 13.232918 11.694424 11.182821 5.072183 2.591206 29 C 12.202573 10.805762 10.184534 4.219944 3.506286 30 C 10.875454 9.433800 8.845835 2.835791 4.827462 31 C 14.591940 13.099001 12.550735 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589241 16.196312 33 H 2.149183 3.226975 2.128954 7.345731 14.520891 34 H 5.902450 4.280908 4.497681 4.101857 11.203498 35 H 7.464384 6.980979 6.605617 5.585744 11.055433 36 H 6.046560 4.896466 4.044340 2.566722 9.704553 37 H 10.040474 8.017351 8.055464 3.346268 7.734421 38 H 11.857255 9.960685 9.809659 4.102906 5.626907 39 H 13.960182 12.182593 11.890666 5.843230 3.488302 40 H 12.521769 11.278960 10.552433 4.848543 3.489130 41 H 10.100679 8.806569 8.111342 2.457393 5.644128 42 H 3.934454 3.309116 2.068717 4.954268 12.123395 43 H 4.151324 2.778068 2.083239 5.079063 12.379984 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481926 2.538638 0.000000 14 C 4.070895 3.611981 1.516217 0.000000 15 C 4.720517 4.144227 2.695928 1.567984 0.000000 16 C 5.116282 5.057336 3.898180 2.589652 1.478400 17 C 5.834431 5.739492 4.984158 3.819870 2.449525 18 C 6.397229 5.871707 5.300961 4.368273 2.816589 19 C 5.874432 4.961614 4.502956 3.884549 2.437620 20 C 4.942449 3.921778 3.176037 2.672441 1.468761 21 C 5.500303 4.800127 2.594259 1.467374 1.580378 22 C 6.623022 6.177009 3.871083 2.617121 2.687373 23 C 8.502914 8.397734 6.064533 4.789395 4.902353 24 C 8.808774 8.382800 6.024600 4.833291 4.740810 25 C 10.211181 9.655212 7.301362 6.185117 5.972718 26 C 11.292237 10.882433 8.499361 7.339256 7.181435 27 C 12.584900 12.072728 9.697274 8.585149 8.355002 28 C 12.902935 12.175663 9.859263 8.844174 8.507633 29 C 11.977599 11.100285 8.855116 7.920850 7.522642 30 C 10.613670 9.797236 7.528468 6.552869 6.197497 31 C 14.299398 13.510975 11.215717 10.236608 9.863024 32 H 1.080589 3.137188 4.464567 4.892117 5.500405 33 H 3.150956 1.079889 2.879946 4.054624 4.431494 34 H 5.195489 5.483840 4.174843 2.766730 2.218504 35 H 7.453133 6.918801 6.345327 5.377941 3.813677 36 H 5.973244 4.902679 2.750855 2.174935 2.208852 37 H 9.268184 9.315235 7.001964 5.728549 5.882073 38 H 11.217606 11.003681 8.618567 7.404150 7.350113 39 H 13.432603 13.013964 10.621301 9.482141 9.287250 40 H 12.407925 11.373745 9.223772 8.393311 7.924238 41 H 9.942471 8.981396 6.797570 5.919195 5.502486 42 H 4.148706 2.668297 1.085134 2.174779 2.907747 43 H 3.892969 3.180759 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344238 0.000000 18 C 2.411879 1.446141 0.000000 19 C 2.772565 2.378439 1.349006 0.000000 20 C 2.436824 2.723940 2.345387 1.333446 0.000000 21 C 2.638996 3.742990 4.083558 3.662190 2.647698 22 C 3.118519 4.179438 4.711538 4.633937 3.879997 23 C 4.785102 5.670593 6.419867 6.697464 6.157719 24 C 4.861992 5.630186 6.080578 6.236727 5.774408 25 C 6.107226 6.701644 6.966494 7.141304 6.828251 26 C 7.154965 7.721453 8.096261 8.395788 8.118193 27 C 8.359937 8.825152 9.067436 9.361537 9.174512 28 C 8.658024 9.038336 9.058725 9.245194 9.130463 29 C 7.822436 8.191393 8.070362 8.128015 8.011299 30 C 6.521033 6.991052 6.966530 7.000630 6.782305 31 C 10.017492 10.326109 10.263171 10.451464 10.406030 32 H 5.663722 6.312879 7.000943 6.629902 5.798582 33 H 5.513547 6.102976 5.986144 4.899011 3.914094 34 H 1.081343 2.108004 3.394890 3.853740 3.427199 35 H 3.307615 2.181855 1.088657 2.160202 3.324109 36 H 3.477843 4.397163 4.403680 3.725828 2.718626 37 H 5.620933 6.456262 7.292677 7.671448 7.171163 38 H 7.190088 7.817181 8.373493 8.753989 8.426260 39 H 9.207052 9.664467 9.977463 10.338879 10.161271 40 H 8.326491 8.617353 8.319673 8.282267 8.231963 41 H 5.995443 6.454858 6.287429 6.171976 5.937160 42 H 4.304650 5.236400 5.258220 4.251640 2.951454 43 H 4.680550 5.870346 6.284349 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365237 0.000000 25 C 4.864287 3.588322 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405999 3.776838 2.419854 28 C 7.447337 6.306966 5.211373 4.269112 2.794650 29 C 6.478526 5.512633 4.953627 3.762258 2.420058 30 C 5.120030 4.128586 3.772886 2.484439 1.398628 31 C 8.822947 7.722898 6.621440 5.702782 4.228332 32 H 6.331521 7.342504 9.050890 9.478833 10.911695 33 H 5.010690 6.458486 8.786998 8.609266 9.786041 34 H 2.952387 3.073166 4.322039 4.697046 6.031760 35 H 4.930170 5.374193 6.847940 6.425656 7.132358 36 H 1.084756 2.125568 4.475302 3.907858 4.939759 37 H 4.931712 3.482991 1.079533 2.208829 2.944551 38 H 6.307001 4.852672 2.724091 2.737089 2.160561 39 H 8.228584 6.869501 5.064283 4.650165 3.402000 40 H 6.932063 6.144216 5.894671 4.629252 3.402384 41 H 4.457881 3.726132 4.039133 2.673899 2.143534 42 H 2.759947 4.148505 6.475223 6.207034 7.351430 43 H 3.058078 4.073732 6.035757 6.087749 7.361575 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433683 2.452539 3.717616 32 H 11.926155 13.247697 13.643730 12.776349 11.401925 33 H 11.074118 12.194467 12.175069 11.023370 9.775625 34 H 6.937147 8.214118 8.682690 7.986781 6.666634 35 H 8.197527 9.055922 8.980071 8.023850 7.046001 36 H 6.270655 7.329708 7.304786 6.205600 4.916448 37 H 2.911667 4.247243 5.289121 5.314835 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144392 1.083716 2.155258 3.402931 3.867032 40 H 3.867357 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631895 9.740243 9.747612 8.640816 7.374794 43 H 8.487641 9.693507 9.917347 8.980519 7.666641 31 32 33 34 35 31 C 0.000000 32 H 15.054404 0.000000 33 H 13.461862 4.166399 0.000000 34 H 10.072979 5.610098 6.085659 0.000000 35 H 10.098861 8.023013 6.978774 4.187789 0.000000 36 H 8.618856 6.900894 4.882268 3.961429 5.184874 37 H 6.628397 9.737022 9.759626 5.032265 7.665595 38 H 4.579111 11.772883 11.295699 6.812650 8.525474 39 H 2.673605 14.052532 13.176727 8.981627 9.940903 40 H 2.673769 13.255211 11.196415 8.610049 8.217671 41 H 4.593547 10.782944 8.885399 6.287656 6.416766 42 H 11.050148 5.198662 2.576492 4.789629 6.248935 43 H 11.272790 4.796774 3.545926 4.768901 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545746 0.000000 38 H 6.634012 2.243058 0.000000 39 H 8.333279 4.693603 2.450813 0.000000 40 H 6.514211 6.336645 4.950915 4.297953 0.000000 41 H 4.097748 4.789948 4.289929 4.949505 2.475368 42 H 2.495266 7.476717 8.882229 10.717158 8.887335 43 H 3.194467 6.906364 8.551368 10.578053 9.394752 41 42 43 41 H 0.000000 42 H 6.536335 0.000000 43 H 7.010344 1.774698 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): 0.3202121 0.0637648 0.0616382 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 2859.4098379255 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000020 -0.000010 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 193. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1676 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1148. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 1155 225. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000001008 0.000000261 -0.000000521 2 9 0.000000515 0.000001884 -0.000000551 3 9 0.000001308 -0.000000141 0.000000702 4 8 -0.000000511 -0.000000020 -0.000000064 5 1 -0.000000396 0.000000090 -0.000000288 6 7 0.000000817 -0.000000241 0.000000576 7 7 -0.000000001 -0.000000145 0.000000030 8 7 0.000000439 -0.000000393 0.000000329 9 7 -0.000000110 -0.000000265 -0.000000001 10 7 -0.000000580 -0.000000516 -0.000000019 11 6 0.000000470 0.000000057 0.000000006 12 6 0.000000871 -0.000000297 0.000000634 13 6 0.000000266 -0.000000724 0.000000456 14 6 0.000000301 -0.000000009 0.000000115 15 6 0.000000210 0.000000097 0.000000201 16 6 0.000000446 0.000000851 -0.000000153 17 6 0.000000903 0.000001482 -0.000000132 18 6 0.000001211 0.000001212 0.000000097 19 6 0.000001366 0.000000821 0.000000352 20 6 0.000001419 0.000000278 0.000000473 21 6 0.000000011 -0.000000229 0.000000063 22 6 -0.000000322 -0.000000159 -0.000000206 23 6 -0.000001323 0.000000025 -0.000000513 24 6 -0.000000714 -0.000000182 -0.000000297 25 6 -0.000000773 -0.000000247 -0.000000242 26 6 -0.000001202 -0.000000121 -0.000000456 27 6 -0.000001198 -0.000000401 -0.000000587 28 6 -0.000000580 -0.000000360 -0.000000281 29 6 -0.000000115 -0.000000499 -0.000000034 30 6 -0.000000254 -0.000000311 0.000000065 31 6 -0.000000801 -0.000000535 0.000000027 32 1 0.000000213 0.000000304 -0.000000012 33 1 0.000001255 -0.000000655 0.000000831 34 1 -0.000000101 0.000000999 -0.000000413 35 1 0.000001536 0.000001583 0.000000043 36 1 0.000000371 -0.000000570 0.000000349 37 1 -0.000001596 0.000000164 -0.000000809 38 1 -0.000001561 0.000000038 -0.000000740 39 1 -0.000001532 -0.000000142 -0.000000647 40 1 0.000000183 -0.000000635 0.000000355 41 1 0.000000109 -0.000000497 0.000000292 42 1 0.000000608 -0.000000862 0.000000613 43 1 -0.000000150 -0.000000990 0.000000356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001884 RMS 0.000000658 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 0.000000071 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 39 106 109 111 116 117 118 124 131 DE= 1.09D-11 DEPred=-1.18D-11 R=-9.26D-01 Trust test=-9.26D-01 RLast= 6.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00066 0.00210 0.00339 0.00529 0.00849 Eigenvalues --- 0.01067 0.01285 0.01473 0.01649 0.01835 Eigenvalues --- 0.01882 0.01928 0.02011 0.02030 0.02103 Eigenvalues --- 0.02126 0.02165 0.02170 0.02194 0.02218 Eigenvalues --- 0.02233 0.02249 0.02295 0.02336 0.02401 Eigenvalues --- 0.02520 0.02554 0.02597 0.02764 0.02841 Eigenvalues --- 0.03063 0.03391 0.03817 0.04094 0.05465 Eigenvalues --- 0.05601 0.05671 0.06259 0.06723 0.06930 Eigenvalues --- 0.07387 0.07680 0.09184 0.09947 0.12273 Eigenvalues --- 0.12901 0.14293 0.15232 0.15862 0.15909 Eigenvalues --- 0.15953 0.15990 0.16002 0.16016 0.16148 Eigenvalues --- 0.16634 0.17589 0.19625 0.20602 0.21242 Eigenvalues --- 0.21981 0.22298 0.22648 0.23185 0.23977 Eigenvalues --- 0.24073 0.24165 0.24263 0.24436 0.24989 Eigenvalues --- 0.25173 0.25598 0.25975 0.27165 0.28138 Eigenvalues --- 0.28879 0.29877 0.30400 0.31676 0.32192 Eigenvalues --- 0.33105 0.33774 0.34349 0.34965 0.35011 Eigenvalues --- 0.35172 0.35324 0.35399 0.35420 0.35480 Eigenvalues --- 0.35544 0.35584 0.35767 0.35870 0.36007 Eigenvalues --- 0.36027 0.36234 0.36401 0.40825 0.42124 Eigenvalues --- 0.42769 0.43285 0.44217 0.46112 0.46695 Eigenvalues --- 0.46989 0.47210 0.48221 0.49168 0.50591 Eigenvalues --- 0.51145 0.51311 0.51464 0.53112 0.53698 Eigenvalues --- 0.55836 0.56749 0.57071 0.59745 0.60999 Eigenvalues --- 0.64789 0.67267 1.31696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-1.10897621D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.56911587D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004656 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.24083 0.00000 0.00000 0.00000 0.00000 3.24083 R3 2.54101 0.00000 0.00000 0.00000 0.00000 2.54102 R4 2.55794 -0.00000 0.00000 -0.00000 -0.00000 2.55794 R5 1.85483 0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60610 0.00000 0.00000 0.00000 0.00000 2.60610 R7 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49690 R9 2.56053 0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53144 0.00000 0.00000 -0.00000 -0.00000 2.53144 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60338 0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 -0.00000 0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R20 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96306 -0.00000 0.00000 -0.00000 -0.00000 2.96306 R22 2.77293 -0.00000 0.00000 0.00000 0.00000 2.77293 R23 2.79377 -0.00000 0.00000 0.00000 0.00000 2.79377 R24 2.77556 0.00000 0.00000 0.00000 0.00000 2.77556 R25 2.98648 0.00000 0.00000 -0.00000 -0.00000 2.98648 R26 2.54024 0.00000 0.00000 0.00000 0.00000 2.54024 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73281 -0.00000 0.00000 0.00000 0.00000 2.73281 R29 2.54925 0.00000 0.00000 -0.00000 -0.00000 2.54925 R30 2.05726 -0.00000 0.00000 -0.00000 -0.00000 2.05726 R31 2.51985 0.00000 0.00000 -0.00000 -0.00000 2.51985 R32 2.79168 -0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R41 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70927 0.00000 0.00000 0.00000 0.00000 2.70927 R45 2.61590 -0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 0.00000 0.00000 0.00000 0.00000 1.79678 A4 1.79616 0.00000 0.00000 -0.00000 -0.00000 1.79616 A5 1.90786 -0.00000 0.00000 0.00000 0.00000 1.90786 A6 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28028 -0.00000 0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 0.00000 0.00000 -0.00000 -0.00000 1.95486 A9 1.99789 -0.00000 0.00000 -0.00000 -0.00000 1.99789 A10 2.15941 0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12589 0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 0.00000 0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93105 0.00000 0.00000 0.00000 0.00000 1.93105 A16 1.88965 -0.00000 0.00000 -0.00000 -0.00000 1.88965 A17 1.90190 -0.00000 0.00000 0.00000 0.00000 1.90190 A18 1.96151 -0.00000 0.00000 0.00000 0.00000 1.96151 A19 1.87389 -0.00000 0.00000 -0.00000 -0.00000 1.87389 A20 1.90506 0.00000 0.00000 -0.00000 -0.00000 1.90506 A21 1.97114 0.00000 0.00000 0.00000 0.00000 1.97114 A22 2.00505 -0.00000 0.00000 -0.00000 -0.00000 2.00504 A23 2.00655 -0.00000 0.00000 -0.00000 -0.00000 2.00654 A24 2.12704 0.00000 0.00000 0.00000 0.00000 2.12704 A25 2.10826 -0.00000 0.00000 0.00000 0.00000 2.10826 A26 2.03172 0.00000 0.00000 0.00000 0.00000 2.03172 A27 2.15129 -0.00000 0.00000 -0.00000 -0.00000 2.15129 A28 1.94692 0.00000 0.00000 -0.00000 -0.00000 1.94692 A29 2.08076 0.00000 0.00000 0.00000 0.00000 2.08076 A30 2.10294 -0.00000 0.00000 -0.00000 -0.00000 2.10293 A31 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A32 2.08293 -0.00000 0.00000 0.00000 0.00000 2.08293 A33 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A34 2.10750 -0.00000 0.00000 -0.00000 -0.00000 2.10750 A35 2.07241 -0.00000 0.00000 -0.00000 -0.00000 2.07241 A36 2.08696 0.00000 0.00000 0.00000 0.00000 2.08696 A37 2.03471 -0.00000 0.00000 -0.00000 -0.00000 2.03471 A38 2.06156 0.00000 0.00000 0.00000 0.00000 2.06157 A39 2.17204 0.00000 0.00000 0.00000 0.00000 2.17204 A40 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 A41 2.05348 -0.00000 0.00000 0.00000 0.00000 2.05348 A42 2.11354 0.00000 0.00000 0.00000 0.00000 2.11355 A43 2.10864 -0.00000 0.00000 -0.00000 -0.00000 2.10864 A44 2.18929 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A63 2.07288 -0.00000 0.00000 0.00000 0.00000 2.07288 A64 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A65 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A66 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A67 2.09399 0.00000 0.00000 0.00000 0.00000 2.09399 A68 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09528 0.00000 0.00000 -0.00000 -0.00000 2.09528 A70 2.09018 -0.00000 0.00000 -0.00000 -0.00000 2.09018 A71 2.09368 0.00000 0.00000 0.00000 0.00000 2.09369 A72 2.09932 0.00000 0.00000 -0.00000 -0.00000 2.09932 A73 2.10883 -0.00000 0.00000 -0.00000 -0.00000 2.10883 A74 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A75 2.09791 -0.00000 0.00000 -0.00000 -0.00000 2.09791 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14156 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00920 0.00000 0.00000 0.00000 0.00000 0.00921 D2 3.12518 -0.00000 0.00000 0.00001 0.00001 3.12519 D3 -0.00784 -0.00000 0.00000 -0.00000 -0.00000 -0.00784 D4 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D5 -0.81323 -0.00000 0.00000 -0.00001 -0.00001 -0.81325 D6 1.73356 -0.00000 0.00000 -0.00001 -0.00001 1.73355 D7 2.95456 0.00000 0.00000 -0.00001 -0.00001 2.95454 D8 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D9 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D10 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D11 -3.13187 -0.00000 0.00000 -0.00000 -0.00000 -3.13187 D12 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D13 3.12650 0.00000 0.00000 0.00000 0.00000 3.12650 D14 0.00525 -0.00000 0.00000 -0.00000 -0.00000 0.00525 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D17 3.13459 -0.00000 0.00000 0.00000 0.00000 3.13459 D18 -3.12954 -0.00000 0.00000 -0.00000 -0.00000 -3.12954 D19 0.01011 -0.00000 0.00000 -0.00000 -0.00000 0.01011 D20 -0.87101 -0.00000 0.00000 0.00001 0.00001 -0.87100 D21 -3.02768 -0.00000 0.00000 0.00001 0.00001 -3.02767 D22 1.18541 -0.00000 0.00000 0.00001 0.00001 1.18541 D23 2.25193 -0.00000 0.00000 0.00001 0.00001 2.25194 D24 0.09526 -0.00000 0.00000 0.00001 0.00001 0.09527 D25 -1.97484 0.00000 0.00000 0.00001 0.00001 -1.97483 D26 -0.00786 0.00000 0.00000 -0.00000 -0.00000 -0.00786 D27 -3.12539 0.00000 0.00000 -0.00000 -0.00000 -3.12539 D28 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D29 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D30 1.14998 0.00000 0.00000 0.00000 0.00000 1.14998 D31 -1.34989 0.00000 0.00000 0.00000 0.00000 -1.34989 D32 -2.65845 -0.00000 0.00000 0.00000 0.00000 -2.65845 D33 -3.01855 0.00000 0.00000 0.00000 0.00000 -3.01855 D34 0.76476 0.00000 0.00000 0.00000 0.00000 0.76476 D35 -0.54380 -0.00000 0.00000 -0.00000 -0.00000 -0.54380 D36 -0.92350 -0.00000 0.00000 0.00000 0.00000 -0.92350 D37 2.85981 -0.00000 0.00000 0.00000 0.00000 2.85981 D38 1.55126 -0.00000 0.00000 -0.00000 -0.00000 1.55126 D39 -0.03816 -0.00000 0.00000 -0.00001 -0.00001 -0.03817 D40 -2.56369 -0.00000 0.00000 -0.00000 -0.00000 -2.56369 D41 2.45035 0.00000 0.00000 -0.00001 -0.00001 2.45035 D42 -0.07518 0.00000 0.00000 -0.00000 -0.00000 -0.07518 D43 0.10050 -0.00000 0.00000 0.00001 0.00001 0.10051 D44 2.67379 -0.00000 0.00000 0.00000 0.00000 2.67379 D45 -2.36171 -0.00000 0.00000 0.00001 0.00001 -2.36170 D46 0.21158 -0.00000 0.00000 0.00000 0.00000 0.21158 D47 -2.85276 0.00000 0.00000 -0.00000 -0.00000 -2.85276 D48 0.30328 0.00000 0.00000 -0.00000 -0.00000 0.30328 D49 -0.25741 0.00000 0.00000 -0.00000 -0.00000 -0.25742 D50 2.89862 -0.00000 0.00000 -0.00000 -0.00000 2.89862 D51 2.32168 0.00000 0.00000 -0.00000 -0.00000 2.32167 D52 -0.80547 0.00000 0.00000 -0.00000 -0.00000 -0.80548 D53 0.03071 0.00000 0.00000 0.00001 0.00001 0.03071 D54 3.04230 -0.00000 0.00000 0.00000 0.00000 3.04230 D55 -2.52081 0.00000 0.00000 0.00001 0.00001 -2.52080 D56 0.49078 -0.00000 0.00000 0.00000 0.00000 0.49078 D57 1.19138 -0.00000 0.00000 0.00000 0.00000 1.19138 D58 -2.08021 -0.00000 0.00000 0.00000 0.00000 -2.08021 D59 -0.21488 -0.00000 0.00000 0.00000 0.00000 -0.21487 D60 -2.56671 -0.00000 0.00000 -0.00000 -0.00000 -2.56671 D61 2.31336 -0.00000 0.00000 0.00000 0.00000 2.31336 D62 -0.03848 -0.00000 0.00000 0.00000 0.00000 -0.03848 D63 3.13313 -0.00000 0.00000 -0.00000 -0.00000 3.13313 D64 -0.20400 -0.00000 0.00000 0.00000 0.00000 -0.20400 D65 -0.02304 -0.00000 0.00000 -0.00000 -0.00000 -0.02304 D66 2.92301 0.00000 0.00000 0.00000 0.00000 2.92301 D67 -2.84901 0.00000 0.00000 0.00000 0.00000 -2.84900 D68 0.46869 0.00000 0.00000 0.00000 0.00000 0.46869 D69 0.48420 -0.00000 0.00000 0.00000 0.00000 0.48420 D70 -2.48129 -0.00000 0.00000 0.00000 0.00000 -2.48129 D71 -0.25702 0.00000 0.00000 0.00000 0.00000 -0.25702 D72 2.69608 0.00000 0.00000 -0.00000 -0.00000 2.69608 D73 2.76701 -0.00000 0.00000 -0.00001 -0.00001 2.76700 D74 -0.24008 0.00000 0.00000 -0.00000 -0.00000 -0.24009 D75 -0.09111 -0.00000 0.00000 -0.00005 -0.00005 -0.09116 D76 3.02337 -0.00000 0.00000 -0.00005 -0.00005 3.02333 D77 1.24787 -0.00000 0.00000 -0.00005 -0.00005 1.24782 D78 -1.92083 -0.00000 0.00000 -0.00004 -0.00004 -1.92087 D79 -2.68772 -0.00000 0.00000 -0.00004 -0.00004 -2.68776 D80 0.42677 -0.00000 0.00000 -0.00004 -0.00004 0.42673 D81 0.00534 0.00000 0.00000 0.00000 0.00000 0.00534 D82 -3.13558 0.00000 0.00000 0.00001 0.00001 -3.13557 D83 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D84 -0.00094 0.00000 0.00000 -0.00000 -0.00000 -0.00094 D85 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D86 -0.00036 -0.00000 0.00000 -0.00001 -0.00001 -0.00037 D87 -0.00105 -0.00000 0.00000 -0.00001 -0.00001 -0.00106 D88 3.14053 -0.00000 0.00000 -0.00001 -0.00001 3.14052 D89 -3.14150 -0.00000 0.00000 -0.00000 -0.00000 -3.14150 D90 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D91 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D92 -3.14133 0.00000 0.00000 -0.00000 -0.00000 -3.14133 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D100 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D104 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D105 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-3.285080D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732945 5.276236 7.319051 2 9 0 -1.124212 7.878399 3.771745 3 9 0 3.834140 9.718473 3.960906 4 8 0 3.139136 5.677431 4.877616 5 1 0 3.376321 5.429711 3.957948 6 7 0 5.318649 7.406512 0.969564 7 7 0 4.495103 6.001974 2.519056 8 7 0 4.997064 7.113100 3.110144 9 7 0 2.016952 7.547550 8.471805 10 7 0 -0.448071 9.374157 15.437756 11 6 0 4.708285 6.228157 1.237153 12 6 0 5.478282 7.936422 2.169375 13 6 0 4.934055 7.260099 4.554975 14 6 0 3.530419 6.987312 5.059261 15 6 0 2.380798 8.044519 4.920482 16 6 0 1.044584 7.520267 4.566424 17 6 0 0.090855 8.347821 4.105411 18 6 0 0.283452 9.778354 4.193752 19 6 0 1.558921 10.217526 4.182551 20 6 0 2.589586 9.395875 4.384288 21 6 0 3.039561 7.615165 6.291351 22 6 0 2.290457 6.927924 7.363234 23 6 0 1.089968 5.482150 8.895537 24 6 0 1.333179 6.743680 9.357340 25 6 0 0.942600 7.293544 10.668634 26 6 0 0.246651 6.522429 11.606430 27 6 0 -0.113149 7.052109 12.832611 28 6 0 0.221131 8.374164 13.142862 29 6 0 0.916098 9.154766 12.215187 30 6 0 1.270770 8.614329 10.991113 31 6 0 -0.149231 8.927507 14.412543 32 1 0 4.413440 5.519002 0.476997 33 1 0 5.925112 8.892312 2.399106 34 1 0 0.837680 6.466682 4.694690 35 1 0 -0.579350 10.398581 4.430532 36 1 0 3.646608 8.420333 6.691220 37 1 0 0.580376 4.667307 9.387208 38 1 0 -0.020245 5.496181 11.383084 39 1 0 -0.652077 6.446650 13.551927 40 1 0 1.175006 10.179336 12.455924 41 1 0 1.809031 9.212610 10.267112 42 1 0 5.278721 8.256718 4.810849 43 1 0 5.595399 6.522625 5.016246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245758 0.000000 3 F 5.951944 5.292155 0.000000 4 O 2.845864 4.923753 4.201596 0.000000 5 H 3.744497 5.126943 4.313129 0.981535 0.000000 6 N 7.596798 7.041686 4.061657 4.797172 4.075637 7 N 5.585353 6.055320 4.040813 2.739850 1.910384 8 N 5.634132 6.204306 2.977273 2.938876 2.485835 9 N 2.562884 5.662767 5.325720 4.204146 5.167982 10 N 9.352174 11.780928 12.254549 11.749485 12.726768 11 C 6.837272 6.570043 4.512789 4.002311 3.132789 12 C 6.900964 6.794400 3.014712 4.231927 3.728381 13 C 4.671503 6.139898 2.757958 2.414678 2.476549 14 C 3.356389 4.910939 2.959370 1.379089 1.913834 15 C 3.719709 3.692193 2.415598 2.485964 2.958844 16 C 3.617523 2.337402 3.602830 2.807140 3.190245 17 C 4.739048 1.344647 3.988953 4.125445 4.396749 18 C 5.669003 2.401965 3.558818 5.043825 5.341548 19 C 5.855277 3.583221 2.339830 4.857227 5.126067 20 C 5.130117 4.058354 1.353601 3.791069 4.065855 21 C 2.869496 4.873880 3.238245 2.400703 3.214714 22 C 1.743802 5.046004 4.663257 2.909001 3.875528 23 C 1.714972 6.074360 7.058860 4.514523 5.441503 24 C 2.543192 6.206869 6.650240 4.946342 5.920674 25 C 3.989221 7.223631 7.696421 6.400975 7.377681 26 C 4.705707 8.068470 9.029884 7.372749 8.335955 27 C 6.079566 9.154468 10.069644 8.703393 9.673067 28 C 6.767534 9.480167 9.958379 9.170683 10.148285 29 C 6.299396 8.779732 8.773021 8.418653 9.386732 30 C 4.984025 7.641780 7.563981 7.034985 8.002534 31 C 8.197073 10.736750 11.212921 10.596754 11.574224 32 H 7.352394 6.862048 5.487145 4.584146 3.633264 33 H 7.406493 7.252939 2.737504 4.923427 4.573394 34 H 3.017604 2.587236 4.482338 2.439894 2.839507 35 H 6.318913 2.661238 4.490210 6.026298 6.368699 36 H 3.733849 5.619408 3.029018 3.327191 4.060499 37 H 2.444684 6.689555 8.096049 5.282426 6.154302 38 H 4.431525 8.051471 9.368712 7.234339 8.165399 39 H 6.775466 9.895695 11.082358 9.497825 10.454979 40 H 7.123142 9.273386 8.913401 9.030820 9.980998 41 H 4.918526 7.250781 6.642680 6.581287 7.521455 42 H 5.267531 6.497723 2.223948 3.351866 3.512625 43 H 4.666364 6.967071 3.798581 2.601307 2.690495 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184397 1.354974 0.000000 9 N 8.197848 6.630631 6.149571 0.000000 10 N 15.698893 14.237254 13.664987 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830981 15.431864 12 C 1.321300 2.197955 1.339581 7.200878 14.602694 13 C 3.608950 2.433213 1.453655 4.892206 12.323614 14 C 4.483204 2.890355 2.442525 3.774904 11.368314 15 C 4.964652 3.795935 3.315073 3.604338 10.971941 16 C 5.587304 4.289873 4.231859 4.024705 11.128827 17 C 6.168422 5.236117 5.156159 4.838975 11.391481 18 C 6.432280 5.899462 5.522311 5.126719 11.275022 19 C 5.688641 5.399932 4.754823 5.073092 11.463809 20 C 4.802675 4.316092 3.553935 4.522390 11.463288 21 C 5.793030 4.353298 3.768814 2.409291 9.945569 22 C 7.090699 5.402214 5.044679 1.299104 8.870259 23 C 9.187272 7.247391 7.169112 2.303199 7.766203 24 C 9.310107 7.570338 7.251756 1.377652 6.860300 25 C 10.641171 8.983543 8.579161 2.458619 5.385856 26 C 11.817346 10.044928 9.752034 3.743088 4.826391 27 C 13.052276 11.344963 10.983822 4.878465 3.505833 28 C 13.232922 11.694417 11.182810 5.072183 2.591207 29 C 12.202577 10.805755 10.184522 4.219944 3.506286 30 C 10.875458 9.433794 8.845825 2.835792 4.827462 31 C 14.591944 13.098993 12.550723 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589245 16.196321 33 H 2.149183 3.226976 2.128954 7.345732 14.520882 34 H 5.902451 4.280897 4.497679 4.101897 11.203572 35 H 7.464393 6.980971 6.605618 5.585790 11.055571 36 H 6.046561 4.896464 4.044341 2.566712 9.704538 37 H 10.040478 8.017352 8.055467 3.346268 7.734421 38 H 11.857258 9.960682 9.809656 4.102906 5.626908 39 H 13.960185 12.182588 11.890659 5.843230 3.488305 40 H 12.521773 11.278952 10.552418 4.848544 3.489128 41 H 10.100683 8.806563 8.111330 2.457394 5.644126 42 H 3.934452 3.309116 2.068717 4.954257 12.123364 43 H 4.151323 2.778073 2.083240 5.079040 12.379929 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538637 0.000000 14 C 4.070896 3.611983 1.516217 0.000000 15 C 4.720517 4.144235 2.695929 1.567984 0.000000 16 C 5.116278 5.057342 3.898180 2.589654 1.478400 17 C 5.834427 5.739499 4.984159 3.819871 2.449525 18 C 6.397227 5.871718 5.300962 4.368273 2.816590 19 C 5.874430 4.961623 4.502955 3.884547 2.437619 20 C 4.942447 3.921786 3.176037 2.672439 1.468762 21 C 5.500304 4.800130 2.594260 1.467374 1.580378 22 C 6.623023 6.177011 3.871082 2.617121 2.687375 23 C 8.502917 8.397738 6.064536 4.789397 4.902350 24 C 8.808776 8.382801 6.024592 4.833291 4.740822 25 C 10.211183 9.655211 7.301347 6.185115 5.972740 26 C 11.292239 10.882432 8.499349 7.339255 7.181451 27 C 12.584902 12.072725 9.697257 8.585147 8.355024 28 C 12.902938 12.175659 9.859240 8.844170 8.507665 29 C 11.977602 11.100280 8.855089 7.920846 7.522680 30 C 10.613673 9.797233 7.528444 6.552866 6.197532 31 C 14.299401 13.510970 11.215690 10.236604 9.863059 32 H 1.080589 3.137189 4.464568 4.892117 5.500403 33 H 3.150956 1.079889 2.879945 4.054628 4.431507 34 H 5.195482 5.483843 4.174844 2.766733 2.218505 35 H 7.453132 6.918812 6.345328 5.377941 3.813677 36 H 5.973244 4.902681 2.750856 2.174934 2.208851 37 H 9.268186 9.315240 7.001969 5.728551 5.882067 38 H 11.217607 11.003682 8.618560 7.404149 7.350120 39 H 13.432605 13.013962 10.621287 9.482139 9.287268 40 H 12.407929 11.373739 9.223741 8.393307 7.924283 41 H 9.942474 8.981392 6.797543 5.919192 5.502527 42 H 4.148706 2.668295 1.085134 2.174779 2.907749 43 H 3.892971 3.180756 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411880 1.446141 0.000000 19 C 2.772563 2.378437 1.349006 0.000000 20 C 2.436824 2.723940 2.345388 1.333446 0.000000 21 C 2.638998 3.742991 4.083557 3.662187 2.647696 22 C 3.118529 4.179446 4.711543 4.633937 3.879998 23 C 4.785102 5.670591 6.419861 6.697457 6.157716 24 C 4.862021 5.630221 6.080609 6.236746 5.774421 25 C 6.107272 6.701706 6.966552 7.141344 6.828277 26 C 7.155002 7.721503 8.096307 8.395818 8.118212 27 C 8.359986 8.825219 9.067501 9.361582 9.174539 28 C 8.658089 9.038428 9.058819 9.245260 9.130503 29 C 7.822511 8.191499 8.070472 8.128094 8.011347 30 C 6.521101 6.991146 6.966625 7.000699 6.782347 31 C 10.017564 10.326212 10.263277 10.451539 10.406075 32 H 5.663715 6.312871 7.000939 6.629897 5.798579 33 H 5.513559 6.102992 5.986163 4.899030 3.914110 34 H 1.081342 2.108003 3.394890 3.853739 3.427199 35 H 3.307615 2.181856 1.088657 2.160202 3.324110 36 H 3.477845 4.397163 4.403678 3.725823 2.718623 37 H 5.620927 6.456252 7.292664 7.671436 7.171156 38 H 7.190107 7.817207 8.373514 8.754001 8.426267 39 H 9.207094 9.664526 9.977520 10.338918 10.161295 40 H 8.326577 8.617476 8.319804 8.282364 8.232020 41 H 5.995519 6.454963 6.287540 6.172057 5.937211 42 H 4.304651 5.236401 5.258221 4.251640 2.951454 43 H 4.680550 5.870346 6.284349 5.535386 4.205930 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864287 3.588323 2.539042 1.474583 0.000000 26 C 6.102826 4.727185 3.023624 2.507569 1.399437 27 C 7.283179 5.975518 4.405997 3.776837 2.419854 28 C 7.447337 6.306966 5.211372 4.269111 2.794649 29 C 6.478526 5.512634 4.953626 3.762258 2.420057 30 C 5.120030 4.128586 3.772886 2.484439 1.398628 31 C 8.822947 7.722899 6.621439 5.702782 4.228332 32 H 6.331521 7.342505 9.050892 9.478836 10.911700 33 H 5.010697 6.458491 8.787004 8.609268 9.786040 34 H 2.952392 3.073180 4.322045 4.697079 6.031809 35 H 4.930168 5.374197 6.847933 6.425691 7.132426 36 H 1.084756 2.125567 4.475303 3.907853 4.939750 37 H 4.931712 3.482992 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724089 2.737088 2.160561 39 H 8.228583 6.869501 5.064281 4.650165 3.402000 40 H 6.932063 6.144217 5.894671 4.629253 3.402384 41 H 4.457882 3.726133 4.039134 2.673899 2.143534 42 H 2.759948 4.148505 6.475227 6.207026 7.351414 43 H 3.058079 4.073729 6.035761 6.087732 7.361545 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421101 1.397462 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452470 1.433683 2.452539 3.717616 32 H 11.926159 13.247702 13.643737 12.776357 11.401932 33 H 11.074118 12.194465 12.175064 11.023364 9.775621 34 H 6.937188 8.214168 8.682755 7.986853 6.666701 35 H 8.197581 9.056000 8.980185 8.023983 7.046114 36 H 6.270648 7.329699 7.304773 6.205585 4.916433 37 H 2.911665 4.247241 5.289120 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155259 3.402931 3.867033 40 H 3.867358 3.403056 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631883 9.740226 9.747587 8.640787 7.374769 43 H 8.487617 9.693474 9.917301 8.980467 7.666595 31 32 33 34 35 31 C 0.000000 32 H 15.054412 0.000000 33 H 13.461856 4.166399 0.000000 34 H 10.073050 5.610088 6.085668 0.000000 35 H 10.098991 8.023009 6.978794 4.187789 0.000000 36 H 8.618843 6.900893 4.882273 3.961434 5.184871 37 H 6.628395 9.737023 9.759633 5.032264 7.665579 38 H 4.579111 11.772885 11.295700 6.812674 8.525497 39 H 2.673605 14.052537 13.176726 8.981672 9.940970 40 H 2.673769 13.255220 11.196407 8.610131 8.217831 41 H 4.593547 10.782952 8.885395 6.287729 6.416896 42 H 11.050120 5.198661 2.576491 4.789631 6.248936 43 H 11.272739 4.796777 3.545920 4.768902 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545749 0.000000 38 H 6.634008 2.243056 0.000000 39 H 8.333272 4.693601 2.450812 0.000000 40 H 6.514193 6.336645 4.950915 4.297954 0.000000 41 H 4.097730 4.789948 4.289929 4.949505 2.475368 42 H 2.495268 7.476722 8.882223 10.717143 8.887300 43 H 3.194468 6.906372 8.551356 10.578024 9.394691 41 42 43 41 H 0.000000 42 H 6.536305 0.000000 43 H 7.010293 1.774698 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): 0.3202104 0.0637645 0.0616382 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 2859.4086672573 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000027 0.000007 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2148. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 2220 2134. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2148. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2333 1819. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000001032 -0.000000064 -0.000000526 2 9 0.000000829 0.000001996 -0.000000381 3 9 0.000001481 0.000000006 0.000000646 4 8 -0.000000398 0.000000169 -0.000000357 5 1 -0.000000308 0.000000012 -0.000000174 6 7 0.000000874 -0.000000004 0.000000497 7 7 0.000000122 -0.000000115 0.000000071 8 7 0.000000385 -0.000000348 0.000000563 9 7 -0.000000364 -0.000000292 -0.000000171 10 7 -0.000000455 -0.000000995 -0.000000923 11 6 0.000000312 0.000000061 0.000000289 12 6 0.000000953 -0.000000655 0.000000382 13 6 0.000000221 -0.000000663 0.000000249 14 6 -0.000000344 -0.000000565 0.000000069 15 6 0.000000793 0.000000577 -0.000000048 16 6 0.000000216 0.000000976 -0.000000190 17 6 0.000000552 0.000001238 -0.000000269 18 6 0.000001538 0.000001203 0.000000171 19 6 0.000001599 0.000000743 0.000000432 20 6 0.000000635 0.000000293 0.000000332 21 6 0.000000235 -0.000000197 0.000000312 22 6 -0.000000302 -0.000000114 0.000000131 23 6 -0.000000945 0.000000101 -0.000000698 24 6 -0.000000793 -0.000000045 -0.000000232 25 6 -0.000000677 -0.000000184 -0.000000261 26 6 -0.000001110 -0.000000031 -0.000000605 27 6 -0.000001115 0.000000010 -0.000000381 28 6 -0.000000767 -0.000000513 -0.000000058 29 6 -0.000000299 -0.000000567 0.000000204 30 6 -0.000000260 -0.000000586 0.000000013 31 6 -0.000000825 -0.000000039 0.000000633 32 1 0.000000181 0.000000342 -0.000000079 33 1 0.000001210 -0.000000604 0.000000867 34 1 -0.000000114 0.000000855 -0.000000425 35 1 0.000001520 0.000001596 0.000000098 36 1 0.000000356 -0.000000531 0.000000486 37 1 -0.000001593 0.000000154 -0.000000793 38 1 -0.000001563 -0.000000028 -0.000000761 39 1 -0.000001515 -0.000000107 -0.000000652 40 1 0.000000110 -0.000000659 0.000000346 41 1 0.000000126 -0.000000487 0.000000182 42 1 0.000000601 -0.000000826 0.000000640 43 1 -0.000000070 -0.000001113 0.000000373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001996 RMS 0.000000670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000961 RMS 0.000000097 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 39 50 106 107 109 111 116 117 118 124 132 DE= -5.46D-12 DEPred=-3.29D-11 R= 1.66D-01 Trust test= 1.66D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00057 0.00211 0.00310 0.00470 0.00816 Eigenvalues --- 0.01100 0.01339 0.01546 0.01661 0.01832 Eigenvalues --- 0.01885 0.01933 0.02013 0.02032 0.02098 Eigenvalues --- 0.02124 0.02170 0.02182 0.02195 0.02215 Eigenvalues --- 0.02234 0.02247 0.02287 0.02331 0.02410 Eigenvalues --- 0.02528 0.02586 0.02595 0.02755 0.02822 Eigenvalues --- 0.03038 0.03402 0.03799 0.04052 0.05576 Eigenvalues --- 0.05615 0.05715 0.06394 0.06755 0.07061 Eigenvalues --- 0.07465 0.07916 0.09199 0.09884 0.12426 Eigenvalues --- 0.13038 0.14355 0.15586 0.15848 0.15888 Eigenvalues --- 0.15952 0.15986 0.16002 0.16015 0.16135 Eigenvalues --- 0.16651 0.17547 0.19708 0.20659 0.20948 Eigenvalues --- 0.21990 0.22383 0.22650 0.23139 0.23930 Eigenvalues --- 0.24075 0.24239 0.24428 0.24477 0.24995 Eigenvalues --- 0.25175 0.25629 0.25964 0.26778 0.28292 Eigenvalues --- 0.28901 0.29782 0.30498 0.31754 0.32268 Eigenvalues --- 0.33100 0.33721 0.34404 0.34994 0.35165 Eigenvalues --- 0.35185 0.35378 0.35418 0.35452 0.35485 Eigenvalues --- 0.35551 0.35588 0.35748 0.35936 0.35974 Eigenvalues --- 0.36031 0.36203 0.36407 0.40679 0.42182 Eigenvalues --- 0.42758 0.43031 0.45006 0.46098 0.46709 Eigenvalues --- 0.46861 0.47259 0.48226 0.49350 0.50310 Eigenvalues --- 0.51198 0.51385 0.51620 0.52776 0.53686 Eigenvalues --- 0.56057 0.56096 0.57054 0.60181 0.61236 Eigenvalues --- 0.64873 0.66859 1.36880 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-9.03070373D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44564 0.55436 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 3.29531 0.00000 0.00000 -0.00000 0.00000 3.29531 R2 3.24083 -0.00000 -0.00000 -0.00000 -0.00000 3.24083 R3 2.54102 -0.00000 -0.00000 0.00000 -0.00000 2.54102 R4 2.55794 0.00000 0.00000 -0.00000 0.00000 2.55794 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60610 -0.00000 -0.00000 0.00000 -0.00000 2.60610 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49690 -0.00000 -0.00000 0.00000 -0.00000 2.49690 R9 2.56053 -0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 -0.00000 -0.00000 2.49263 R11 2.53144 0.00000 0.00000 -0.00000 -0.00000 2.53144 R12 2.74701 -0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 -0.00000 0.00000 -0.00000 2.45495 R14 2.60338 -0.00000 -0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86523 -0.00000 0.00000 -0.00000 0.00000 2.86523 R19 2.05061 0.00000 0.00000 -0.00000 0.00000 2.05061 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96306 0.00000 0.00000 0.00000 0.00000 2.96306 R22 2.77293 0.00000 -0.00000 -0.00000 -0.00000 2.77293 R23 2.79377 0.00000 -0.00000 -0.00000 -0.00000 2.79377 R24 2.77556 0.00000 -0.00000 -0.00000 -0.00000 2.77556 R25 2.98648 0.00000 0.00000 0.00000 0.00000 2.98648 R26 2.54024 -0.00000 -0.00000 0.00000 0.00000 2.54024 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73281 0.00000 -0.00000 -0.00000 -0.00000 2.73281 R29 2.54925 -0.00000 0.00000 0.00000 0.00000 2.54925 R30 2.05726 0.00000 0.00000 0.00000 0.00000 2.05726 R31 2.51985 -0.00000 0.00000 0.00000 0.00000 2.51985 R32 2.79168 0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 0.00000 -0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 -0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R41 2.64280 -0.00000 -0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 -0.00000 0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 -0.00000 0.00000 -0.00000 2.64082 R44 2.70927 -0.00000 -0.00000 0.00000 0.00000 2.70927 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 -0.00000 0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 -0.00000 -0.00000 0.00000 -0.00000 1.55364 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79678 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-2.52080 -0.00000 -0.00000 -0.00000 -0.00001 -2.52081 D56 0.49078 0.00000 -0.00000 -0.00000 -0.00000 0.49078 D57 1.19138 0.00000 -0.00000 -0.00001 -0.00001 1.19138 D58 -2.08021 0.00000 -0.00000 -0.00000 -0.00001 -2.08022 D59 -0.21487 0.00000 -0.00000 -0.00000 -0.00000 -0.21488 D60 -2.56671 0.00000 0.00000 -0.00000 -0.00000 -2.56671 D61 2.31336 0.00000 -0.00000 0.00000 -0.00000 2.31336 D62 -0.03848 0.00000 -0.00000 0.00000 0.00000 -0.03848 D63 3.13313 0.00000 0.00000 -0.00000 -0.00000 3.13313 D64 -0.20400 0.00000 -0.00000 -0.00000 -0.00000 -0.20401 D65 -0.02304 0.00000 0.00000 0.00000 0.00000 -0.02304 D66 2.92301 -0.00000 -0.00000 0.00000 -0.00000 2.92301 D67 -2.84900 0.00000 -0.00000 -0.00000 -0.00000 -2.84901 D68 0.46869 -0.00000 -0.00000 -0.00000 -0.00000 0.46869 D69 0.48420 0.00000 -0.00000 -0.00000 -0.00000 0.48420 D70 -2.48129 0.00000 -0.00000 -0.00000 -0.00000 -2.48129 D71 -0.25702 -0.00000 -0.00000 -0.00000 -0.00000 -0.25702 D72 2.69608 0.00000 0.00000 0.00000 0.00000 2.69608 D73 2.76700 0.00000 0.00000 0.00000 0.00001 2.76701 D74 -0.24009 -0.00000 0.00000 0.00000 0.00000 -0.24008 D75 -0.09116 0.00000 0.00003 -0.00001 0.00002 -0.09115 D76 3.02333 0.00000 0.00003 -0.00001 0.00002 3.02334 D77 1.24782 0.00000 0.00003 -0.00001 0.00002 1.24784 D78 -1.92087 0.00000 0.00002 -0.00001 0.00002 -1.92086 D79 -2.68776 0.00000 0.00002 -0.00001 0.00001 -2.68775 D80 0.42673 0.00000 0.00002 -0.00001 0.00001 0.42674 D81 0.00534 -0.00000 -0.00000 0.00000 -0.00000 0.00534 D82 -3.13557 -0.00000 -0.00000 0.00000 -0.00000 -3.13557 D83 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D84 -0.00094 -0.00000 0.00000 0.00000 0.00000 -0.00094 D85 3.14124 0.00000 0.00000 0.00001 0.00001 3.14125 D86 -0.00037 0.00000 0.00000 0.00001 0.00001 -0.00035 D87 -0.00106 0.00000 0.00000 0.00001 0.00001 -0.00105 D88 3.14052 0.00000 0.00000 0.00001 0.00001 3.14053 D89 -3.14150 0.00000 0.00000 -0.00000 0.00000 -3.14150 D90 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D91 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D92 -3.14133 -0.00000 0.00000 0.00000 0.00000 -3.14133 D93 -3.14144 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D94 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D95 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D96 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00023 0.00000 0.00000 -0.00000 -0.00000 -0.00023 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D100 -0.00026 0.00000 0.00000 -0.00000 -0.00000 -0.00026 D101 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 0.00000 -0.00000 -3.14127 D103 3.14158 0.00000 -0.00000 -0.00000 -0.00000 3.14158 D104 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D108 -0.00022 0.00000 0.00000 -0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 -0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.781696D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732966 5.276224 7.319059 2 9 0 -1.124207 7.878416 3.771765 3 9 0 3.834154 9.718473 3.960922 4 8 0 3.139133 5.677428 4.877610 5 1 0 3.376318 5.429709 3.957942 6 7 0 5.318626 7.406518 0.969555 7 7 0 4.495094 6.001971 2.519047 8 7 0 4.997058 7.113096 3.110137 9 7 0 2.016959 7.547545 8.471806 10 7 0 -0.448104 9.374168 15.437739 11 6 0 4.708266 6.228161 1.237144 12 6 0 5.478267 7.936422 2.169368 13 6 0 4.934058 7.260088 4.554968 14 6 0 3.530423 6.987306 5.059261 15 6 0 2.380807 8.044520 4.920490 16 6 0 1.044589 7.520274 4.566437 17 6 0 0.090863 8.347833 4.105427 18 6 0 0.283467 9.778365 4.193768 19 6 0 1.558937 10.217533 4.182565 20 6 0 2.589599 9.395877 4.384300 21 6 0 3.039574 7.615157 6.291355 22 6 0 2.290470 6.927916 7.363238 23 6 0 1.089986 5.482141 8.895543 24 6 0 1.333188 6.743674 9.357342 25 6 0 0.942602 7.293541 10.668632 26 6 0 0.246665 6.522423 11.606434 27 6 0 -0.113143 7.052106 12.832611 28 6 0 0.221116 8.374170 13.142853 29 6 0 0.916071 9.154775 12.215172 30 6 0 1.270751 8.614334 10.991101 31 6 0 -0.149256 8.927516 14.412529 32 1 0 4.413416 5.519009 0.476986 33 1 0 5.925097 8.892313 2.399099 34 1 0 0.837681 6.466691 4.694703 35 1 0 -0.579332 10.398595 4.430549 36 1 0 3.646627 8.420321 6.691224 37 1 0 0.580397 4.667297 9.387215 38 1 0 -0.020214 5.496168 11.383097 39 1 0 -0.652062 6.446644 13.551932 40 1 0 1.174962 10.179351 12.455901 41 1 0 1.809002 9.212618 10.267096 42 1 0 5.278731 8.256704 4.810846 43 1 0 5.595401 6.522608 5.016231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245773 0.000000 3 F 5.951944 5.292158 0.000000 4 O 2.845864 4.923750 4.201596 0.000000 5 H 3.744498 5.126944 4.313133 0.981535 0.000000 6 N 7.596796 7.041673 4.061658 4.797170 4.075634 7 N 5.585354 6.055319 4.040820 2.739850 1.910383 8 N 5.634130 6.204301 2.977275 2.938876 2.485833 9 N 2.562884 5.662754 5.325711 4.204147 5.167983 10 N 9.352174 11.780888 12.254533 11.749488 12.726770 11 C 6.837272 6.570037 4.512795 4.002309 3.132787 12 C 6.900961 6.794388 3.014710 4.231924 3.728378 13 C 4.671499 6.139895 2.757958 2.414678 2.476547 14 C 3.356388 4.910937 2.959370 1.379089 1.913834 15 C 3.719716 3.692192 2.415597 2.485965 2.958847 16 C 3.617534 2.337401 3.602832 2.807138 3.190249 17 C 4.739062 1.344647 3.988956 4.125443 4.396750 18 C 5.669017 2.401965 3.558818 5.043823 5.341549 19 C 5.855289 3.583222 2.339829 4.857227 5.126069 20 C 5.130123 4.058354 1.353601 3.791069 4.065858 21 C 2.869496 4.873881 3.238242 2.400704 3.214715 22 C 1.743802 5.046004 4.663252 2.909003 3.875530 23 C 1.714972 6.074364 7.058856 4.514524 5.441504 24 C 2.543192 6.206859 6.650233 4.946343 5.920676 25 C 3.989221 7.223611 7.696411 6.400977 7.377683 26 C 4.705708 8.068461 9.029876 7.372751 8.335957 27 C 6.079567 9.154451 10.069634 8.703395 9.673069 28 C 6.767535 9.480135 9.958365 9.170686 10.148287 29 C 6.299396 8.779689 8.773004 8.418655 9.386734 30 C 4.984026 7.641742 7.563966 7.034987 8.002536 31 C 8.197073 10.736713 11.212906 10.596757 11.574227 32 H 7.352395 6.862043 5.487153 4.584145 3.633263 33 H 7.406488 7.252922 2.737494 4.923423 4.573390 34 H 3.017613 2.587236 4.482340 2.439892 2.839512 35 H 6.318931 2.661238 4.490209 6.026298 6.368701 36 H 3.733847 5.619409 3.029012 3.327192 4.060500 37 H 2.444684 6.689562 8.096046 5.282427 6.154304 38 H 4.431526 8.051477 9.368708 7.234341 8.165401 39 H 6.775467 9.895684 11.082349 9.497827 10.454982 40 H 7.123143 9.273333 8.913381 9.030823 9.981000 41 H 4.918526 7.250734 6.642662 6.581290 7.521456 42 H 5.267527 6.497723 2.223946 3.351865 3.512623 43 H 4.666357 6.967068 3.798581 2.601307 2.690489 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197845 6.630633 6.149572 0.000000 10 N 15.698890 14.237258 13.664991 7.611656 0.000000 11 C 1.353761 1.319045 2.091558 7.830980 15.431863 12 C 1.321300 2.197955 1.339581 7.200876 14.602693 13 C 3.608950 2.433212 1.453655 4.892210 12.323624 14 C 4.483202 2.890356 2.442524 3.774905 11.368315 15 C 4.964647 3.795938 3.315072 3.604332 10.971928 16 C 5.587297 4.289876 4.231857 4.024693 11.128803 17 C 6.168409 5.236117 5.156154 4.838964 11.391450 18 C 6.432265 5.899461 5.522305 5.126710 11.274992 19 C 5.688629 5.399932 4.754819 5.073087 11.463787 20 C 4.802668 4.316095 3.553933 4.522383 11.463272 21 C 5.793027 4.353299 3.768813 2.409291 9.945569 22 C 7.090696 5.402215 5.044679 1.299104 8.870259 23 C 9.187269 7.247392 7.169111 2.303199 7.766203 24 C 9.310104 7.570340 7.251757 1.377652 6.860300 25 C 10.641168 8.983546 8.579162 2.458619 5.385856 26 C 11.817344 10.044930 9.752035 3.743088 4.826391 27 C 13.052273 11.344966 10.983824 4.878465 3.505832 28 C 13.232919 11.694420 11.182813 5.072183 2.591207 29 C 12.202573 10.805758 10.184526 4.219944 3.506286 30 C 10.875454 9.433797 8.845828 2.835792 4.827462 31 C 14.591940 13.098997 12.550727 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589244 16.196318 33 H 2.149183 3.226975 2.128954 7.345728 14.520881 34 H 5.902446 4.280901 4.497678 4.101883 11.203547 35 H 7.464376 6.980970 6.605612 5.585783 11.055537 36 H 6.046559 4.896465 4.044340 2.566715 9.704543 37 H 10.040476 8.017353 8.055466 3.346268 7.734421 38 H 11.857256 9.960684 9.809656 4.102906 5.626907 39 H 13.960182 12.182590 11.890660 5.843230 3.488303 40 H 12.521768 11.278955 10.552423 4.848543 3.489129 41 H 10.100679 8.806566 8.111335 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954260 12.123374 43 H 4.151324 2.778069 2.083239 5.079049 12.379950 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070896 3.611980 1.516217 0.000000 15 C 4.720516 4.144228 2.695929 1.567984 0.000000 16 C 5.116276 5.057334 3.898179 2.589652 1.478400 17 C 5.834421 5.739487 4.984157 3.819870 2.449525 18 C 6.397219 5.871703 5.300960 4.368273 2.816590 19 C 5.874425 4.961611 4.502955 3.884548 2.437620 20 C 4.942446 3.921778 3.176037 2.672440 1.468761 21 C 5.500304 4.800127 2.594260 1.467374 1.580378 22 C 6.623023 6.177008 3.871083 2.617121 2.687375 23 C 8.502916 8.397735 6.064535 4.789396 4.902351 24 C 8.808775 8.382798 6.024595 4.833291 4.740818 25 C 10.211182 9.655209 7.301352 6.185115 5.972733 26 C 11.292239 10.882430 8.499352 7.339255 7.181447 27 C 12.584901 12.072724 9.697261 8.585147 8.355018 28 C 12.902937 12.175658 9.859248 8.844171 8.507654 29 C 11.977600 11.100279 8.855099 7.920847 7.522665 30 C 10.613671 9.797232 7.528454 6.552867 6.197518 31 C 14.299399 13.510969 11.215699 10.236605 9.863047 32 H 1.080589 3.137188 4.464567 4.892117 5.500403 33 H 3.150956 1.079889 2.879945 4.054624 4.431497 34 H 5.195483 5.483838 4.174843 2.766731 2.218505 35 H 7.453123 6.918797 6.345327 5.377942 3.813677 36 H 5.973243 4.902678 2.750856 2.174934 2.208851 37 H 9.268186 9.315237 7.001967 5.728550 5.882069 38 H 11.217607 11.003679 8.618560 7.404149 7.350121 39 H 13.432604 13.013960 10.621290 9.482139 9.287265 40 H 12.407927 11.373738 9.223754 8.393309 7.924265 41 H 9.942472 8.981391 6.797555 5.919193 5.502509 42 H 4.148706 2.668296 1.085134 2.174779 2.907750 43 H 3.892969 3.180759 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446140 0.000000 19 C 2.772565 2.378439 1.349006 0.000000 20 C 2.436825 2.723940 2.345388 1.333446 0.000000 21 C 2.638998 3.742993 4.083560 3.662191 2.647697 22 C 3.118527 4.179447 4.711546 4.633941 3.879998 23 C 4.785103 5.670595 6.419868 6.697463 6.157717 24 C 4.862013 5.630214 6.080605 6.236744 5.774417 25 C 6.107258 6.701690 6.966540 7.141335 6.828268 26 C 7.154995 7.721497 8.096304 8.395816 8.118208 27 C 8.359974 8.825207 9.067491 9.361575 9.174532 28 C 8.658069 9.038403 9.058795 9.245242 9.130489 29 C 7.822484 8.191464 8.070438 8.128069 8.011328 30 C 6.521076 6.991114 6.966595 7.000676 6.782329 31 C 10.017541 10.326183 10.263249 10.451518 10.406059 32 H 5.663714 6.312867 7.000932 6.629894 5.798579 33 H 5.513547 6.102975 5.986143 4.899011 3.914096 34 H 1.081342 2.108004 3.394889 3.853740 3.427200 35 H 3.307615 2.181855 1.088657 2.160202 3.324110 36 H 3.477845 4.397165 4.403682 3.725828 2.718624 37 H 5.620930 6.456258 7.292672 7.671443 7.171158 38 H 7.190109 7.817213 8.373523 8.754009 8.426269 39 H 9.207086 9.664519 9.977515 10.338915 10.161290 40 H 8.326544 8.617433 8.319759 8.282329 8.231996 41 H 5.995487 6.454922 6.287499 6.172026 5.937188 42 H 4.304651 5.236401 5.258222 4.251641 2.951455 43 H 4.680549 5.870345 6.284349 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447337 6.306966 5.211372 4.269112 2.794650 29 C 6.478526 5.512634 4.953627 3.762258 2.420058 30 C 5.120030 4.128586 3.772886 2.484439 1.398628 31 C 8.822947 7.722899 6.621440 5.702782 4.228332 32 H 6.331521 7.342505 9.050892 9.478836 10.911698 33 H 5.010691 6.458486 8.786999 8.609264 9.786036 34 H 2.952390 3.073175 4.322043 4.697068 6.031792 35 H 4.930173 5.374202 6.847943 6.425688 7.132414 36 H 1.084756 2.125567 4.475303 3.907854 4.939753 37 H 4.931712 3.482991 1.079533 2.208829 2.944551 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228583 6.869501 5.064282 4.650165 3.402000 40 H 6.932063 6.144217 5.894671 4.629253 3.402384 41 H 4.457881 3.726133 4.039134 2.673899 2.143534 42 H 2.759948 4.148504 6.475225 6.207028 7.351419 43 H 3.058080 4.073731 6.035760 6.087739 7.361557 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421101 1.397462 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452470 1.433683 2.452539 3.717616 32 H 11.926159 13.247702 13.643735 12.776354 11.401929 33 H 11.074113 12.194461 12.175061 11.023362 9.775618 34 H 6.937178 8.214154 8.682733 7.986826 6.666675 35 H 8.197580 9.055991 8.980159 8.023943 7.046080 36 H 6.270650 7.329701 7.304777 6.205591 4.916439 37 H 2.911666 4.247242 5.289121 5.314835 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403056 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631885 9.740230 9.747595 8.640797 7.374779 43 H 8.487623 9.693484 9.917318 8.980489 7.666615 31 32 33 34 35 31 C 0.000000 32 H 15.054410 0.000000 33 H 13.461854 4.166399 0.000000 34 H 10.073026 5.610091 6.085659 0.000000 35 H 10.098959 8.023001 6.978773 4.187789 0.000000 36 H 8.618847 6.900893 4.882268 3.961432 5.184877 37 H 6.628396 9.737024 9.759628 5.032264 7.665591 38 H 4.579111 11.772886 11.295696 6.812673 8.525511 39 H 2.673605 14.052537 13.176722 8.981662 9.940968 40 H 2.673769 13.255216 11.196406 8.610098 8.217779 41 H 4.593547 10.782948 8.885393 6.287698 6.416850 42 H 11.050129 5.198662 2.576492 4.789631 6.248938 43 H 11.272758 4.796774 3.545925 4.768900 7.313934 36 37 38 39 40 36 H 0.000000 37 H 5.545748 0.000000 38 H 6.634008 2.243057 0.000000 39 H 8.333273 4.693602 2.450813 0.000000 40 H 6.514201 6.336645 4.950915 4.297953 0.000000 41 H 4.097738 4.789948 4.289929 4.949505 2.475368 42 H 2.495267 7.476720 8.882222 10.717146 8.887314 43 H 3.194470 6.906370 8.551356 10.578032 9.394718 41 42 43 41 H 0.000000 42 H 6.536318 0.000000 43 H 7.010317 1.774698 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): 0.3202110 0.0637646 0.0616382 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 2859.4091107573 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000003 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 2457 2425. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2002 760. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000000962 0.000000114 -0.000000517 2 9 0.000000673 0.000001978 -0.000000454 3 9 0.000001500 -0.000000047 0.000000571 4 8 -0.000000411 0.000000121 -0.000000127 5 1 -0.000000350 0.000000061 -0.000000284 6 7 0.000000918 -0.000000172 0.000000670 7 7 -0.000000041 -0.000000212 0.000000071 8 7 0.000000400 -0.000000377 0.000000464 9 7 -0.000000199 -0.000000255 -0.000000087 10 7 -0.000000632 -0.000000533 0.000000001 11 6 0.000000435 0.000000174 0.000000094 12 6 0.000000937 -0.000000416 0.000000305 13 6 0.000000254 -0.000000670 0.000000392 14 6 -0.000000124 -0.000000401 0.000000086 15 6 0.000000537 0.000000289 0.000000180 16 6 0.000000298 0.000000880 -0.000000220 17 6 0.000000827 0.000001306 -0.000000192 18 6 0.000001341 0.000001345 0.000000115 19 6 0.000001274 0.000000791 0.000000414 20 6 0.000001050 0.000000194 0.000000497 21 6 0.000000128 -0.000000182 0.000000094 22 6 -0.000000378 -0.000000112 -0.000000094 23 6 -0.000001207 0.000000013 -0.000000601 24 6 -0.000000731 -0.000000141 -0.000000268 25 6 -0.000000718 -0.000000253 -0.000000265 26 6 -0.000001272 -0.000000102 -0.000000442 27 6 -0.000001148 -0.000000058 -0.000000464 28 6 -0.000000690 -0.000000307 -0.000000023 29 6 -0.000000268 -0.000000668 0.000000214 30 6 -0.000000193 -0.000000314 0.000000137 31 6 -0.000000599 -0.000000681 -0.000000478 32 1 0.000000200 0.000000311 -0.000000004 33 1 0.000001247 -0.000000671 0.000000857 34 1 -0.000000084 0.000001010 -0.000000432 35 1 0.000001559 0.000001537 0.000000084 36 1 0.000000358 -0.000000570 0.000000434 37 1 -0.000001593 0.000000176 -0.000000792 38 1 -0.000001601 0.000000030 -0.000000780 39 1 -0.000001541 -0.000000116 -0.000000702 40 1 0.000000192 -0.000000682 0.000000336 41 1 0.000000144 -0.000000515 0.000000241 42 1 0.000000602 -0.000000849 0.000000614 43 1 -0.000000133 -0.000001026 0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001978 RMS 0.000000660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000326 RMS 0.000000069 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 39 106 109 111 116 117 118 124 133 DE= 3.18D-11 DEPred=-1.78D-11 R=-1.79D+00 Trust test=-1.79D+00 RLast= 5.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00136 0.00210 0.00301 0.00366 0.00699 Eigenvalues --- 0.01061 0.01171 0.01443 0.01638 0.01829 Eigenvalues --- 0.01874 0.01894 0.01987 0.02027 0.02099 Eigenvalues --- 0.02114 0.02134 0.02170 0.02195 0.02214 Eigenvalues --- 0.02233 0.02247 0.02295 0.02328 0.02408 Eigenvalues --- 0.02508 0.02523 0.02581 0.02777 0.02797 Eigenvalues --- 0.02895 0.03353 0.03934 0.03960 0.05433 Eigenvalues --- 0.05516 0.05736 0.06193 0.06730 0.07019 Eigenvalues --- 0.07275 0.07906 0.09094 0.09771 0.11968 Eigenvalues --- 0.12929 0.13852 0.15026 0.15842 0.15872 Eigenvalues --- 0.15949 0.15981 0.16002 0.16016 0.16182 Eigenvalues --- 0.16537 0.17579 0.19752 0.20436 0.21058 Eigenvalues --- 0.21934 0.22303 0.22630 0.23125 0.23586 Eigenvalues --- 0.24073 0.24115 0.24248 0.24483 0.24981 Eigenvalues --- 0.25235 0.25569 0.25804 0.27100 0.28031 Eigenvalues --- 0.28510 0.30093 0.30135 0.31681 0.32199 Eigenvalues --- 0.32991 0.33840 0.34309 0.34986 0.35076 Eigenvalues --- 0.35204 0.35285 0.35405 0.35451 0.35483 Eigenvalues --- 0.35565 0.35581 0.35750 0.35902 0.36013 Eigenvalues --- 0.36022 0.36155 0.36364 0.40833 0.42065 Eigenvalues --- 0.42763 0.43187 0.43795 0.46095 0.46595 Eigenvalues --- 0.46996 0.47096 0.48261 0.49095 0.50142 Eigenvalues --- 0.51266 0.51309 0.52475 0.52615 0.53585 Eigenvalues --- 0.55811 0.56985 0.58314 0.60038 0.62454 Eigenvalues --- 0.64752 0.71115 1.45397 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-9.85432385D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43730 0.56270 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003001 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 -0.00000 0.00000 0.00000 3.29531 R2 3.24083 0.00000 0.00000 -0.00000 0.00000 3.24083 R3 2.54102 -0.00000 0.00000 0.00000 0.00000 2.54102 R4 2.55794 0.00000 -0.00000 0.00000 0.00000 2.55794 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60610 -0.00000 0.00000 -0.00000 -0.00000 2.60610 R7 2.55824 -0.00000 -0.00000 0.00000 0.00000 2.55824 R8 2.49690 -0.00000 0.00000 -0.00000 -0.00000 2.49690 R9 2.56053 0.00000 -0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53144 0.00000 0.00000 -0.00000 -0.00000 2.53144 R12 2.74701 0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 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0.00000 0.00000 2.51985 R32 2.79168 -0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 -0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 -0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 0.00000 0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 0.00000 0.00000 -0.00000 0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 0.00000 -0.00000 2.61407 R40 2.04781 0.00000 -0.00000 0.00000 0.00000 2.04781 R41 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R44 2.70927 -0.00000 -0.00000 -0.00000 -0.00000 2.70927 R45 2.61590 -0.00000 -0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 -0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 0.00000 -0.00000 0.00000 0.00000 2.04566 A1 1.55364 0.00000 0.00000 -0.00000 0.00000 1.55364 A2 1.86980 -0.00000 -0.00000 0.00000 0.00000 1.86980 A3 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0.00000 0.00000 0.00001 3.04230 D55 -2.52081 0.00000 0.00000 -0.00000 -0.00000 -2.52081 D56 0.49078 -0.00000 0.00000 -0.00000 0.00000 0.49078 D57 1.19138 0.00000 0.00000 0.00000 0.00001 1.19138 D58 -2.08022 -0.00000 0.00000 0.00000 0.00001 -2.08021 D59 -0.21488 -0.00000 0.00000 -0.00000 -0.00000 -0.21488 D60 -2.56671 -0.00000 0.00000 0.00000 0.00000 -2.56671 D61 2.31336 -0.00000 0.00000 -0.00001 -0.00000 2.31335 D62 -0.03848 -0.00000 -0.00000 -0.00000 -0.00000 -0.03848 D63 3.13313 0.00000 0.00000 0.00000 0.00000 3.13313 D64 -0.20401 -0.00000 0.00000 0.00000 0.00000 -0.20400 D65 -0.02304 0.00000 -0.00000 0.00000 -0.00000 -0.02304 D66 2.92301 -0.00000 0.00000 0.00000 0.00000 2.92301 D67 -2.84901 -0.00000 0.00000 -0.00000 -0.00000 -2.84901 D68 0.46869 -0.00000 0.00000 -0.00000 -0.00000 0.46869 D69 0.48420 0.00000 0.00000 -0.00000 -0.00000 0.48420 D70 -2.48129 0.00000 0.00000 -0.00000 -0.00000 -2.48129 D71 -0.25702 0.00000 0.00000 0.00000 0.00000 -0.25702 D72 2.69608 0.00000 -0.00000 0.00000 0.00000 2.69608 D73 2.76701 -0.00000 -0.00000 0.00000 0.00000 2.76701 D74 -0.24008 -0.00000 -0.00000 0.00000 -0.00000 -0.24008 D75 -0.09115 -0.00000 -0.00001 0.00003 0.00002 -0.09113 D76 3.02334 -0.00000 -0.00001 0.00003 0.00002 3.02336 D77 1.24784 -0.00000 -0.00001 0.00003 0.00002 1.24785 D78 -1.92086 -0.00000 -0.00001 0.00003 0.00002 -1.92084 D79 -2.68775 -0.00000 -0.00001 0.00002 0.00001 -2.68773 D80 0.42674 -0.00000 -0.00001 0.00002 0.00002 0.42676 D81 0.00534 0.00000 0.00000 -0.00000 -0.00000 0.00534 D82 -3.13557 0.00000 0.00000 -0.00000 -0.00000 -3.13557 D83 3.13998 -0.00000 -0.00000 -0.00000 -0.00000 3.13997 D84 -0.00094 -0.00000 -0.00000 -0.00000 -0.00000 -0.00094 D85 3.14125 -0.00000 -0.00001 -0.00004 -0.00005 3.14121 D86 -0.00035 -0.00000 -0.00001 -0.00004 -0.00004 -0.00040 D87 -0.00105 -0.00000 -0.00001 -0.00004 -0.00005 -0.00109 D88 3.14053 -0.00000 -0.00001 -0.00004 -0.00005 3.14049 D89 -3.14150 -0.00000 -0.00000 -0.00000 -0.00000 -3.14150 D90 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D91 0.00010 0.00000 -0.00000 -0.00000 -0.00000 0.00010 D92 -3.14133 -0.00000 -0.00000 -0.00000 -0.00001 -3.14133 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00015 D96 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D98 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14121 D100 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14127 0.00000 0.00000 -0.00000 0.00000 -3.14127 D103 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D104 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D105 0.00013 0.00000 -0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 D108 -0.00022 0.00000 -0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.947718D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733007 5.276210 7.319072 2 9 0 -1.124214 7.878406 3.771814 3 9 0 3.834145 9.718474 3.960917 4 8 0 3.139143 5.677425 4.877606 5 1 0 3.376331 5.429705 3.957938 6 7 0 5.318605 7.406529 0.969542 7 7 0 4.495095 6.001973 2.519037 8 7 0 4.997054 7.113101 3.110125 9 7 0 2.016970 7.547541 8.471805 10 7 0 -0.448138 9.374187 15.437714 11 6 0 4.708257 6.228166 1.237133 12 6 0 5.478250 7.936433 2.169353 13 6 0 4.934063 7.260091 4.554957 14 6 0 3.530431 6.987303 5.059257 15 6 0 2.380813 8.044514 4.920497 16 6 0 1.044592 7.520266 4.566457 17 6 0 0.090859 8.347824 4.105463 18 6 0 0.283460 9.778356 4.193806 19 6 0 1.558929 10.217529 4.182589 20 6 0 2.589595 9.395873 4.384309 21 6 0 3.039592 7.615150 6.291357 22 6 0 2.290493 6.927908 7.363243 23 6 0 1.090018 5.482130 8.895553 24 6 0 1.333204 6.743669 9.357343 25 6 0 0.942605 7.293542 10.668628 26 6 0 0.246625 6.522439 11.606411 27 6 0 -0.113193 7.052127 12.832583 28 6 0 0.221099 8.374179 13.142838 29 6 0 0.916096 9.154768 12.215176 30 6 0 1.270786 8.614323 10.991110 31 6 0 -0.149283 8.927529 14.412510 32 1 0 4.413408 5.519013 0.476976 33 1 0 5.925073 8.892328 2.399083 34 1 0 0.837689 6.466681 4.694723 35 1 0 -0.579338 10.398584 4.430596 36 1 0 3.646647 8.420314 6.691222 37 1 0 0.580438 4.667283 9.387229 38 1 0 -0.020284 5.496195 11.383061 39 1 0 -0.652146 6.446678 13.551888 40 1 0 1.175013 10.179335 12.455915 41 1 0 1.809070 9.212596 10.267119 42 1 0 5.278732 8.256708 4.810833 43 1 0 5.595412 6.522614 5.016215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245778 0.000000 3 F 5.951949 5.292158 0.000000 4 O 2.845866 4.923750 4.201598 0.000000 5 H 3.744502 5.126956 4.313135 0.981535 0.000000 6 N 7.596796 7.041684 4.061654 4.797168 4.075632 7 N 5.585356 6.055336 4.040823 2.739851 1.910383 8 N 5.634129 6.204309 2.977276 2.938876 2.485831 9 N 2.562884 5.662723 5.325710 4.204150 5.167986 10 N 9.352173 11.780818 12.254524 11.749490 12.726773 11 C 6.837274 6.570054 4.512795 4.002309 3.132786 12 C 6.900959 6.794394 3.014706 4.231923 3.728376 13 C 4.671496 6.139898 2.757961 2.414678 2.476544 14 C 3.356387 4.910937 2.959373 1.379088 1.913834 15 C 3.719721 3.692192 2.415597 2.485964 2.958851 16 C 3.617539 2.337402 3.602832 2.807137 3.190257 17 C 4.739067 1.344647 3.988956 4.125443 4.396761 18 C 5.669021 2.401965 3.558818 5.043822 5.341558 19 C 5.855294 3.583223 2.339830 4.857229 5.126078 20 C 5.130127 4.058354 1.353602 3.791069 4.065862 21 C 2.869495 4.873878 3.238245 2.400704 3.214717 22 C 1.743802 5.045992 4.663254 2.909004 3.875533 23 C 1.714972 6.074345 7.058857 4.514527 5.441508 24 C 2.543192 6.206825 6.650232 4.946346 5.920679 25 C 3.989221 7.223562 7.696407 6.400980 7.377687 26 C 4.705708 8.068380 9.029867 7.372756 8.335961 27 C 6.079567 9.154367 10.069624 8.703399 9.673073 28 C 6.767535 9.480071 9.958359 9.170689 10.148291 29 C 6.299396 8.779654 8.773002 8.418657 9.386736 30 C 4.984025 7.641717 7.563965 7.034989 8.002538 31 C 8.197073 10.736646 11.212898 10.596760 11.574230 32 H 7.352400 6.862066 5.487154 4.584145 3.633264 33 H 7.406485 7.252922 2.737485 4.923422 4.573387 34 H 3.017620 2.587237 4.482340 2.439890 2.839520 35 H 6.318936 2.661236 4.490209 6.026297 6.368710 36 H 3.733845 5.619406 3.029017 3.327192 4.060499 37 H 2.444684 6.689547 8.096048 5.282429 6.154308 38 H 4.431526 8.051377 9.368697 7.234346 8.165406 39 H 6.775467 9.895583 11.082337 9.497832 10.454986 40 H 7.123142 9.273314 8.913382 9.030824 9.981002 41 H 4.918526 7.250738 6.642667 6.581290 7.521458 42 H 5.267523 6.497722 2.223948 3.351866 3.512621 43 H 4.666352 6.967072 3.798584 2.601310 2.690487 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184397 1.354974 0.000000 9 N 8.197843 6.630636 6.149573 0.000000 10 N 15.698886 14.237261 13.664995 7.611654 0.000000 11 C 1.353761 1.319045 2.091558 7.830980 15.431862 12 C 1.321300 2.197956 1.339580 7.200874 14.602692 13 C 3.608950 2.433212 1.453655 4.892214 12.323631 14 C 4.483201 2.890358 2.442524 3.774906 11.368315 15 C 4.964644 3.795942 3.315071 3.604324 10.971912 16 C 5.587300 4.289885 4.231861 4.024674 11.128768 17 C 6.168417 5.236131 5.156161 4.838936 11.391394 18 C 6.432271 5.899473 5.522310 5.126682 11.274931 19 C 5.688634 5.399944 4.754825 5.073067 11.463742 20 C 4.802668 4.316101 3.553935 4.522373 11.463248 21 C 5.793025 4.353300 3.768812 2.409291 9.945568 22 C 7.090695 5.402218 5.044679 1.299104 8.870257 23 C 9.187269 7.247395 7.169112 2.303199 7.766203 24 C 9.310103 7.570344 7.251760 1.377652 6.860300 25 C 10.641166 8.983550 8.579166 2.458619 5.385855 26 C 11.817342 10.044936 9.752042 3.743088 4.826391 27 C 13.052271 11.344971 10.983830 4.878464 3.505832 28 C 13.232916 11.694424 11.182817 5.072183 2.591206 29 C 12.202570 10.805761 10.184526 4.219944 3.506284 30 C 10.875451 9.433799 8.845828 2.835792 4.827461 31 C 14.591937 13.099001 12.550730 6.472171 1.157524 32 H 2.150516 2.099985 3.132928 8.589245 16.196317 33 H 2.149183 3.226976 2.128954 7.345725 14.520878 34 H 5.902448 4.280909 4.497681 4.101867 11.203517 35 H 7.464383 6.980982 6.605618 5.585752 11.055462 36 H 6.046556 4.896465 4.044337 2.566720 9.704548 37 H 10.040476 8.017356 8.055468 3.346268 7.734421 38 H 11.857255 9.960692 9.809665 4.102906 5.626908 39 H 13.960180 12.182597 11.890669 5.843229 3.488304 40 H 12.521765 11.278956 10.552421 4.848543 3.489127 41 H 10.100676 8.806566 8.111331 2.457393 5.644125 42 H 3.934453 3.309116 2.068716 4.954263 12.123382 43 H 4.151325 2.778068 2.083240 5.079057 12.379968 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481926 2.538638 0.000000 14 C 4.070896 3.611979 1.516217 0.000000 15 C 4.720517 4.144224 2.695927 1.567984 0.000000 16 C 5.116284 5.057334 3.898179 2.589652 1.478399 17 C 5.834435 5.739491 4.984158 3.819870 2.449524 18 C 6.397232 5.871706 5.300961 4.368272 2.816589 19 C 5.874435 4.961612 4.502957 3.884550 2.437620 20 C 4.942450 3.921776 3.176038 2.672441 1.468761 21 C 5.500304 4.800124 2.594257 1.467373 1.580380 22 C 6.623024 6.177006 3.871082 2.617122 2.687373 23 C 8.502918 8.397734 6.064536 4.789397 4.902350 24 C 8.808776 8.382797 6.024599 4.833292 4.740811 25 C 10.211183 9.655208 7.301358 6.185116 5.972722 26 C 11.292240 10.882432 8.499365 7.339257 7.181428 27 C 12.584902 12.072725 9.697275 8.585149 8.354999 28 C 12.902937 12.175657 9.859256 8.844173 8.507640 29 C 11.977600 11.100277 8.855101 7.920848 7.522659 30 C 10.613672 9.797228 7.528454 6.552868 6.197515 31 C 14.299399 13.510969 11.215708 10.236606 9.863033 32 H 1.080589 3.137189 4.464567 4.892118 5.500407 33 H 3.150956 1.079889 2.879946 4.054622 4.431489 34 H 5.195489 5.483837 4.174843 2.766730 2.218504 35 H 7.453136 6.918799 6.345328 5.377941 3.813678 36 H 5.973242 4.902674 2.750852 2.174934 2.208853 37 H 9.268188 9.315237 7.001968 5.728550 5.882069 38 H 11.217608 11.003683 8.618578 7.404152 7.350097 39 H 13.432605 13.013963 10.621307 9.482142 9.287241 40 H 12.407926 11.373734 9.223752 8.393308 7.924263 41 H 9.942472 8.981385 6.797548 5.919193 5.502515 42 H 4.148706 2.668295 1.085134 2.174778 2.907746 43 H 3.892969 3.180760 1.092710 2.117058 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446140 0.000000 19 C 2.772566 2.378439 1.349006 0.000000 20 C 2.436825 2.723939 2.345387 1.333447 0.000000 21 C 2.638997 3.742990 4.083557 3.662190 2.647698 22 C 3.118520 4.179436 4.711535 4.633935 3.879995 23 C 4.785094 5.670581 6.419853 6.697455 6.157714 24 C 4.861994 5.630185 6.080576 6.236724 5.774407 25 C 6.107232 6.701650 6.966497 7.141306 6.828253 26 C 7.154953 7.721432 8.096237 8.395770 8.118182 27 C 8.359931 8.825140 9.067421 9.361525 9.174505 28 C 8.658038 9.038352 9.058741 9.245204 9.130469 29 C 7.822468 8.191436 8.070407 8.128047 8.011318 30 C 6.521065 6.991094 6.966572 7.000661 6.782323 31 C 10.017508 10.326129 10.263191 10.451476 10.406037 32 H 5.663726 6.312885 7.000949 6.629907 5.798585 33 H 5.513543 6.102972 5.986139 4.899007 3.914089 34 H 1.081342 2.108004 3.394890 3.853742 3.427200 35 H 3.307616 2.181855 1.088657 2.160202 3.324109 36 H 3.477844 4.397162 4.403679 3.725827 2.718626 37 H 5.620924 6.456247 7.292661 7.671437 7.171157 38 H 7.190056 7.817134 8.373443 8.753953 8.426238 39 H 9.207034 9.664439 9.977432 10.338856 10.161258 40 H 8.326536 8.617418 8.319742 8.282317 8.231992 41 H 5.995494 6.454927 6.287503 6.172031 5.937193 42 H 4.304649 5.236399 5.258219 4.251640 2.951454 43 H 4.680550 5.870347 6.284349 5.535389 4.205932 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615455 2.219636 1.365237 0.000000 25 C 4.864287 3.588322 2.539043 1.474583 0.000000 26 C 6.102826 4.727184 3.023625 2.507569 1.399437 27 C 7.283178 5.975518 4.405997 3.776837 2.419854 28 C 7.447337 6.306966 5.211372 4.269111 2.794649 29 C 6.478526 5.512633 4.953627 3.762258 2.420057 30 C 5.120030 4.128586 3.772886 2.484439 1.398628 31 C 8.822947 7.722898 6.621439 5.702782 4.228332 32 H 6.331523 7.342508 9.050896 9.478838 10.911700 33 H 5.010687 6.458483 8.786997 8.609262 9.786035 34 H 2.952388 3.073169 4.322034 4.697051 6.031770 35 H 4.930171 5.374191 6.847927 6.425655 7.132365 36 H 1.084756 2.125568 4.475304 3.907858 4.939758 37 H 4.931712 3.482992 1.079534 2.208829 2.944551 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228583 6.869501 5.064282 4.650164 3.402000 40 H 6.932062 6.144216 5.894671 4.629252 3.402384 41 H 4.457881 3.726133 4.039134 2.673899 2.143534 42 H 2.759945 4.148503 6.475225 6.207031 7.351424 43 H 3.058078 4.073732 6.035764 6.087748 7.361570 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433682 2.452539 3.717616 32 H 11.926159 13.247701 13.643735 12.776355 11.401931 33 H 11.074115 12.194463 12.175060 11.023357 9.775613 34 H 6.937139 8.214115 8.682706 7.986812 6.666666 35 H 8.197501 9.055906 8.980093 8.023906 7.046054 36 H 6.270658 7.329709 7.304783 6.205594 4.916441 37 H 2.911666 4.247242 5.289121 5.314835 4.316033 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867357 3.403055 2.154160 1.083851 2.145714 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631898 9.740243 9.747603 8.640798 7.374777 43 H 8.487650 9.693511 9.917335 8.980494 7.666617 31 32 33 34 35 31 C 0.000000 32 H 15.054409 0.000000 33 H 13.461852 4.166399 0.000000 34 H 10.072997 5.610101 6.085655 0.000000 35 H 10.098888 8.023019 6.978768 4.187790 0.000000 36 H 8.618853 6.900893 4.882263 3.961431 5.184875 37 H 6.628396 9.737028 9.759627 5.032259 7.665578 38 H 4.579111 11.772885 11.295700 6.812623 8.525416 39 H 2.673605 14.052535 13.176725 8.981614 9.940867 40 H 2.673769 13.255218 11.196399 8.610093 8.217759 41 H 4.593547 10.782951 8.885384 6.287704 6.416857 42 H 11.050137 5.198662 2.576492 4.789628 6.248935 43 H 11.272777 4.796774 3.545928 4.768901 7.313934 36 37 38 39 40 36 H 0.000000 37 H 5.545748 0.000000 38 H 6.634018 2.243057 0.000000 39 H 8.333282 4.693602 2.450812 0.000000 40 H 6.514201 6.336645 4.950915 4.297953 0.000000 41 H 4.097735 4.789948 4.289929 4.949505 2.475367 42 H 2.495262 7.476719 8.882239 10.717162 8.887310 43 H 3.194464 6.906372 8.551392 10.578066 9.394716 41 42 43 41 H 0.000000 42 H 6.536308 0.000000 43 H 7.010306 1.774698 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): 0.3202117 0.0637647 0.0616383 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 2859.4098217895 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000047 -0.000032 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3034. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2939 854. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3034. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2487 837. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000001007 0.000000040 -0.000000592 2 9 0.000000781 0.000002036 -0.000000406 3 9 0.000001265 -0.000000132 0.000000686 4 8 -0.000000235 -0.000000276 -0.000000320 5 1 -0.000000530 0.000000111 -0.000000189 6 7 0.000000968 -0.000000112 0.000000541 7 7 0.000000148 -0.000000051 0.000000271 8 7 0.000000354 -0.000000579 0.000000487 9 7 -0.000000242 -0.000000100 0.000000079 10 7 -0.000000906 -0.000000301 0.000000697 11 6 0.000000411 0.000000284 0.000000046 12 6 0.000000813 -0.000000508 0.000000270 13 6 0.000000386 -0.000000640 0.000000178 14 6 0.000000157 -0.000000092 0.000000278 15 6 0.000000421 0.000000320 0.000000480 16 6 0.000000460 0.000000944 -0.000000248 17 6 0.000000513 0.000000937 -0.000000305 18 6 0.000001276 0.000001786 0.000000023 19 6 0.000001714 0.000000419 0.000000443 20 6 0.000001139 0.000000444 0.000000405 21 6 -0.000000037 -0.000000068 -0.000000204 22 6 -0.000000414 -0.000000286 -0.000000064 23 6 -0.000001152 0.000000013 -0.000000574 24 6 -0.000000768 -0.000000155 -0.000000318 25 6 -0.000000677 -0.000000257 -0.000000284 26 6 -0.000001225 -0.000000168 -0.000000552 27 6 -0.000001197 -0.000000376 -0.000000393 28 6 -0.000000705 -0.000000413 -0.000000131 29 6 -0.000000212 -0.000000403 0.000000050 30 6 -0.000000184 -0.000000401 0.000000061 31 6 -0.000000396 -0.000000706 -0.000000857 32 1 0.000000147 0.000000264 0.000000019 33 1 0.000001258 -0.000000728 0.000000899 34 1 -0.000000128 0.000001035 -0.000000424 35 1 0.000001482 0.000001492 0.000000161 36 1 0.000000310 -0.000000547 0.000000444 37 1 -0.000001514 0.000000242 -0.000000818 38 1 -0.000001529 0.000000095 -0.000000739 39 1 -0.000001501 -0.000000095 -0.000000649 40 1 0.000000123 -0.000000667 0.000000349 41 1 0.000000077 -0.000000533 0.000000228 42 1 0.000000606 -0.000000861 0.000000651 43 1 -0.000000249 -0.000001006 0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002036 RMS 0.000000670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000859 RMS 0.000000090 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 39 106 109 111 116 117 118 124 134 DE= -6.14D-11 DEPred=-1.95D-11 R= 3.15D+00 Trust test= 3.15D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00059 0.00156 0.00239 0.00372 0.00767 Eigenvalues --- 0.01087 0.01261 0.01457 0.01642 0.01827 Eigenvalues --- 0.01877 0.01909 0.01997 0.02026 0.02095 Eigenvalues --- 0.02124 0.02162 0.02170 0.02194 0.02211 Eigenvalues --- 0.02233 0.02247 0.02295 0.02312 0.02405 Eigenvalues --- 0.02507 0.02544 0.02587 0.02744 0.02804 Eigenvalues --- 0.02912 0.03377 0.03770 0.03934 0.05521 Eigenvalues --- 0.05537 0.05725 0.06252 0.06741 0.06991 Eigenvalues --- 0.07307 0.07882 0.09123 0.09828 0.12152 Eigenvalues --- 0.13017 0.14086 0.15157 0.15836 0.15888 Eigenvalues --- 0.15943 0.15976 0.16002 0.16015 0.16124 Eigenvalues --- 0.16531 0.17537 0.19715 0.20504 0.20965 Eigenvalues --- 0.21963 0.22324 0.22640 0.23119 0.23857 Eigenvalues --- 0.24068 0.24229 0.24300 0.24447 0.24991 Eigenvalues --- 0.25186 0.25602 0.25959 0.26814 0.28195 Eigenvalues --- 0.28795 0.29771 0.30409 0.31749 0.32257 Eigenvalues --- 0.32923 0.33734 0.34348 0.34994 0.35108 Eigenvalues --- 0.35171 0.35355 0.35390 0.35413 0.35481 Eigenvalues --- 0.35540 0.35579 0.35748 0.35930 0.35967 Eigenvalues --- 0.36039 0.36143 0.36315 0.40870 0.42025 Eigenvalues --- 0.42757 0.43217 0.44155 0.46100 0.46666 Eigenvalues --- 0.46906 0.47261 0.48225 0.49260 0.50478 Eigenvalues --- 0.51189 0.51386 0.51438 0.52888 0.53530 Eigenvalues --- 0.55698 0.56404 0.57040 0.60413 0.60832 Eigenvalues --- 0.64805 0.66611 1.31023 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-8.14942429D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75272 0.24728 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003069 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 -0.00000 -0.00000 -0.00000 3.29531 R2 3.24083 0.00000 -0.00000 0.00000 0.00000 3.24083 R3 2.54102 -0.00000 -0.00000 -0.00000 -0.00000 2.54101 R4 2.55794 -0.00000 -0.00000 -0.00000 -0.00000 2.55794 R5 1.85483 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60610 0.00000 0.00000 0.00000 0.00000 2.60610 R7 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R8 2.49690 -0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53144 0.00000 0.00000 0.00000 0.00000 2.53144 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60338 0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 0.00000 -0.00000 0.00000 0.00000 2.86524 R19 2.05061 -0.00000 -0.00000 -0.00000 -0.00000 2.05061 R20 2.06492 -0.00000 -0.00000 -0.00000 -0.00000 2.06492 R21 2.96306 0.00000 0.00000 0.00000 0.00000 2.96306 R22 2.77293 0.00000 0.00000 0.00000 0.00000 2.77293 R23 2.79377 -0.00000 0.00000 0.00000 0.00000 2.79377 R24 2.77556 -0.00000 0.00000 0.00000 0.00000 2.77556 R25 2.98649 -0.00000 -0.00000 -0.00001 -0.00001 2.98648 R26 2.54024 0.00000 0.00000 -0.00000 0.00000 2.54024 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73281 0.00000 0.00000 0.00000 0.00000 2.73281 R29 2.54925 0.00000 -0.00000 -0.00000 -0.00000 2.54925 R30 2.05726 0.00000 0.00000 -0.00000 -0.00000 2.05726 R31 2.51985 -0.00000 -0.00000 -0.00000 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-2.52081 0.00000 0.00000 0.00001 0.00001 -2.52081 D56 0.49078 0.00000 -0.00000 0.00000 0.00000 0.49078 D57 1.19138 0.00000 -0.00000 -0.00000 -0.00000 1.19138 D58 -2.08021 0.00000 -0.00000 -0.00000 -0.00001 -2.08022 D59 -0.21488 0.00000 0.00000 0.00000 0.00000 -0.21488 D60 -2.56671 0.00000 -0.00000 -0.00000 -0.00000 -2.56671 D61 2.31335 0.00000 0.00000 0.00001 0.00001 2.31336 D62 -0.03848 0.00000 0.00000 0.00001 0.00001 -0.03847 D63 3.13313 0.00000 -0.00000 0.00000 0.00000 3.13313 D64 -0.20400 0.00000 -0.00000 -0.00000 -0.00000 -0.20401 D65 -0.02304 0.00000 0.00000 -0.00000 -0.00000 -0.02304 D66 2.92301 -0.00000 -0.00000 -0.00000 -0.00000 2.92300 D67 -2.84901 -0.00000 0.00000 0.00000 0.00000 -2.84901 D68 0.46869 0.00000 0.00000 0.00001 0.00001 0.46869 D69 0.48420 -0.00000 0.00000 0.00000 0.00000 0.48420 D70 -2.48129 0.00000 0.00000 0.00001 0.00001 -2.48129 D71 -0.25702 0.00000 -0.00000 -0.00000 -0.00000 -0.25702 D72 2.69608 -0.00000 -0.00000 -0.00001 -0.00001 2.69608 D73 2.76701 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0.00000 -0.00000 -0.00000 0.00010 D92 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D93 -3.14144 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D94 0.00009 0.00000 -0.00000 0.00000 0.00000 0.00009 D95 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D96 -3.14151 0.00000 -0.00000 0.00000 -0.00000 -3.14151 D97 -0.00023 0.00000 -0.00000 0.00000 0.00000 -0.00023 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14121 0.00000 -0.00000 -0.00000 -0.00000 3.14121 D100 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D101 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D104 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.279344D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732956 5.276232 7.319056 2 9 0 -1.124210 7.878392 3.771744 3 9 0 3.834139 9.718473 3.960906 4 8 0 3.139140 5.677431 4.877616 5 1 0 3.376324 5.429713 3.957947 6 7 0 5.318641 7.406516 0.969562 7 7 0 4.495101 6.001976 2.519055 8 7 0 4.997062 7.113103 3.110143 9 7 0 2.016954 7.547550 8.471806 10 7 0 -0.448078 9.374158 15.437754 11 6 0 4.708280 6.228160 1.237152 12 6 0 5.478276 7.936426 2.169372 13 6 0 4.934056 7.260101 4.554973 14 6 0 3.530420 6.987313 5.059262 15 6 0 2.380798 8.044519 4.920486 16 6 0 1.044585 7.520265 4.566427 17 6 0 0.090855 8.347816 4.105410 18 6 0 0.283451 9.778350 4.193748 19 6 0 1.558919 10.217522 4.182547 20 6 0 2.589585 9.395874 4.384288 21 6 0 3.039562 7.615166 6.291352 22 6 0 2.290461 6.927923 7.363237 23 6 0 1.089978 5.482147 8.895541 24 6 0 1.333183 6.743678 9.357342 25 6 0 0.942602 7.293543 10.668635 26 6 0 0.246637 6.522434 11.606424 27 6 0 -0.113165 7.052115 12.832604 28 6 0 0.221129 8.374166 13.142861 29 6 0 0.916111 9.154762 12.215193 30 6 0 1.270785 8.614324 10.991120 31 6 0 -0.149236 8.927509 14.412541 32 1 0 4.413433 5.519004 0.476997 33 1 0 5.925105 8.892317 2.399103 34 1 0 0.837681 6.466681 4.694697 35 1 0 -0.579352 10.398575 4.430526 36 1 0 3.646609 8.420334 6.691222 37 1 0 0.580390 4.667303 9.387214 38 1 0 -0.020271 5.496190 11.383073 39 1 0 -0.652105 6.446661 13.551915 40 1 0 1.175029 10.179328 12.455935 41 1 0 1.809057 9.212600 10.267123 42 1 0 5.278722 8.256720 4.810848 43 1 0 5.595400 6.522626 5.016242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245765 0.000000 3 F 5.951945 5.292155 0.000000 4 O 2.845864 4.923752 4.201595 0.000000 5 H 3.744498 5.126939 4.313128 0.981535 0.000000 6 N 7.596797 7.041677 4.061654 4.797171 4.075634 7 N 5.585352 6.055314 4.040812 2.739848 1.910382 8 N 5.634131 6.204301 2.977271 2.938875 2.485833 9 N 2.562884 5.662768 5.325719 4.204147 5.167983 10 N 9.352174 11.780927 12.254548 11.749487 12.726769 11 C 6.837271 6.570035 4.512787 4.002309 3.132787 12 C 6.900963 6.794394 3.014710 4.231926 3.728379 13 C 4.671502 6.139896 2.757957 2.414677 2.476548 14 C 3.356388 4.910938 2.959369 1.379089 1.913833 15 C 3.719711 3.692193 2.415598 2.485965 2.958845 16 C 3.617527 2.337401 3.602831 2.807140 3.190245 17 C 4.739055 1.344647 3.988954 4.125445 4.396746 18 C 5.669011 2.401965 3.558818 5.043825 5.341546 19 C 5.855282 3.583220 2.339829 4.857226 5.126063 20 C 5.130120 4.058354 1.353601 3.791069 4.065853 21 C 2.869496 4.873881 3.238245 2.400705 3.214715 22 C 1.743802 5.046008 4.663257 2.909003 3.875529 23 C 1.714972 6.074365 7.058860 4.514524 5.441504 24 C 2.543192 6.206872 6.650241 4.946343 5.920675 25 C 3.989221 7.223632 7.696421 6.400977 7.377682 26 C 4.705708 8.068460 9.029883 7.372752 8.335957 27 C 6.079567 9.154460 10.069642 8.703395 9.673069 28 C 6.767535 9.480167 9.958379 9.170685 10.148286 29 C 6.299396 8.779741 8.773022 8.418653 9.386733 30 C 4.984026 7.641792 7.563983 7.034985 8.002534 31 C 8.197073 10.736749 11.212920 10.596755 11.574225 32 H 7.352392 6.862038 5.487144 4.584143 3.633261 33 H 7.406492 7.252933 2.737500 4.923425 4.573391 34 H 3.017606 2.587235 4.482339 2.439895 2.839509 35 H 6.318922 2.661238 4.490210 6.026298 6.368697 36 H 3.733848 5.619409 3.029019 3.327192 4.060500 37 H 2.444684 6.689563 8.096050 5.282427 6.154304 38 H 4.431526 8.051453 9.368709 7.234342 8.165401 39 H 6.775468 9.895680 11.082355 9.497828 10.454982 40 H 7.123143 9.273401 8.913403 9.030821 9.980999 41 H 4.918525 7.250801 6.642683 6.581287 7.521454 42 H 5.267530 6.497723 2.223947 3.351865 3.512624 43 H 4.666361 6.967068 3.798580 2.601305 2.690492 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354973 0.000000 9 N 8.197848 6.630631 6.149571 0.000000 10 N 15.698893 14.237254 13.664988 7.611656 0.000000 11 C 1.353761 1.319045 2.091558 7.830980 15.431864 12 C 1.321300 2.197955 1.339581 7.200879 14.602695 13 C 3.608950 2.433212 1.453655 4.892208 12.323616 14 C 4.483204 2.890355 2.442525 3.774904 11.368314 15 C 4.964652 3.795936 3.315073 3.604336 10.971937 16 C 5.587301 4.289872 4.231858 4.024703 11.128823 17 C 6.168414 5.236112 5.156155 4.838977 11.391481 18 C 6.432271 5.899457 5.522306 5.126723 11.275025 19 C 5.688632 5.399926 4.754818 5.073095 11.463812 20 C 4.802671 4.316090 3.553932 4.522391 11.463288 21 C 5.793029 4.353298 3.768814 2.409291 9.945569 22 C 7.090699 5.402214 5.044679 1.299104 8.870259 23 C 9.187271 7.247390 7.169111 2.303199 7.766203 24 C 9.310107 7.570338 7.251757 1.377652 6.860301 25 C 10.641170 8.983543 8.579161 2.458619 5.385856 26 C 11.817346 10.044929 9.752037 3.743089 4.826391 27 C 13.052275 11.344964 10.983824 4.878465 3.505832 28 C 13.232921 11.694417 11.182811 5.072183 2.591207 29 C 12.202576 10.805754 10.184521 4.219944 3.506286 30 C 10.875457 9.433793 8.845824 2.835792 4.827462 31 C 14.591943 13.098993 12.550723 6.472171 1.157524 32 H 2.150517 2.099984 3.132927 8.589243 16.196319 33 H 2.149183 3.226975 2.128954 7.345732 14.520883 34 H 5.902451 4.280899 4.497680 4.101892 11.203565 35 H 7.464383 6.980966 6.605613 5.585794 11.055574 36 H 6.046562 4.896465 4.044342 2.566712 9.704538 37 H 10.040477 8.017352 8.055467 3.346268 7.734421 38 H 11.857258 9.960684 9.809659 4.102906 5.626907 39 H 13.960185 12.182590 11.890662 5.843230 3.488302 40 H 12.521772 11.278951 10.552416 4.848543 3.489129 41 H 10.100682 8.806560 8.111327 2.457392 5.644128 42 H 3.934453 3.309116 2.068717 4.954258 12.123367 43 H 4.151323 2.778071 2.083240 5.079042 12.379934 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070896 3.611983 1.516217 0.000000 15 C 4.720517 4.144235 2.695930 1.567984 0.000000 16 C 5.116275 5.057340 3.898180 2.589653 1.478400 17 C 5.834420 5.739494 4.984157 3.819871 2.449526 18 C 6.397219 5.871711 5.300961 4.368274 2.816591 19 C 5.874422 4.961616 4.502954 3.884547 2.437618 20 C 4.942443 3.921783 3.176036 2.672439 1.468762 21 C 5.500304 4.800130 2.594261 1.467374 1.580376 22 C 6.623023 6.177012 3.871083 2.617121 2.687375 23 C 8.502916 8.397738 6.064536 4.789397 4.902350 24 C 8.808775 8.382801 6.024593 4.833291 4.740820 25 C 10.211182 9.655212 7.301348 6.185115 5.972738 26 C 11.292239 10.882434 8.499354 7.339256 7.181446 27 C 12.584902 12.072727 9.697261 8.585147 8.355019 28 C 12.902937 12.175660 9.859242 8.844170 8.507662 29 C 11.977601 11.100280 8.855089 7.920845 7.522679 30 C 10.613672 9.797232 7.528443 6.552866 6.197532 31 C 14.299400 13.510971 11.215693 10.236604 9.863056 32 H 1.080589 3.137188 4.464567 4.892116 5.500402 33 H 3.150956 1.079889 2.879945 4.054628 4.431506 34 H 5.195483 5.483844 4.174845 2.766733 2.218505 35 H 7.453124 6.918805 6.345327 5.377941 3.813677 36 H 5.973245 4.902683 2.750858 2.174935 2.208851 37 H 9.268186 9.315240 7.001969 5.728551 5.882068 38 H 11.217607 11.003684 8.618567 7.404151 7.350113 39 H 13.432605 13.013964 10.621293 9.482140 9.287262 40 H 12.407928 11.373738 9.223739 8.393306 7.924284 41 H 9.942473 8.981390 6.797539 5.919190 5.502530 42 H 4.148706 2.668296 1.085134 2.174779 2.907751 43 H 3.892970 3.180757 1.092710 2.117056 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411880 1.446141 0.000000 19 C 2.772562 2.378437 1.349005 0.000000 20 C 2.436824 2.723940 2.345388 1.333446 0.000000 21 C 2.638998 3.742993 4.083560 3.662188 2.647696 22 C 3.118529 4.179450 4.711548 4.633941 3.880000 23 C 4.785104 5.670597 6.419868 6.697463 6.157718 24 C 4.862020 5.630225 6.080615 6.236750 5.774423 25 C 6.107270 6.701708 6.966557 7.141347 6.828277 26 C 7.154994 7.721496 8.096303 8.395815 8.118209 27 C 8.359978 8.825213 9.067497 9.361579 9.174536 28 C 8.658086 9.038429 9.058822 9.245263 9.130503 29 C 7.822513 8.191508 8.070484 8.128104 8.011350 30 C 6.521105 6.991156 6.966639 7.000710 6.782351 31 C 10.017560 10.326212 10.263279 10.451542 10.406074 32 H 5.663711 6.312863 7.000930 6.629889 5.798575 33 H 5.513556 6.102986 5.986156 4.899023 3.914106 34 H 1.081342 2.108003 3.394889 3.853738 3.427200 35 H 3.307614 2.181856 1.088656 2.160203 3.324110 36 H 3.477845 4.397166 4.403682 3.725827 2.718625 37 H 5.620930 6.456259 7.292672 7.671442 7.171159 38 H 7.190095 7.817193 8.373502 8.753993 8.426262 39 H 9.207083 9.664515 9.977511 10.338911 10.161290 40 H 8.326582 8.617490 8.319822 8.282378 8.232026 41 H 5.995528 6.454981 6.287562 6.172075 5.937219 42 H 4.304652 5.236402 5.258222 4.251640 2.951455 43 H 4.680549 5.870345 6.284349 5.535385 4.205930 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890046 2.424744 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975519 4.405998 3.776838 2.419854 28 C 7.447337 6.306966 5.211372 4.269111 2.794650 29 C 6.478526 5.512634 4.953627 3.762258 2.420058 30 C 5.120030 4.128586 3.772886 2.484439 1.398629 31 C 8.822947 7.722898 6.621439 5.702782 4.228332 32 H 6.331520 7.342504 9.050890 9.478834 10.911698 33 H 5.010696 6.458491 8.787004 8.609268 9.786040 34 H 2.952390 3.073178 4.322043 4.697075 6.031803 35 H 4.930170 5.374202 6.847941 6.425697 7.132431 36 H 1.084756 2.125566 4.475302 3.907852 4.939750 37 H 4.931713 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228584 6.869502 5.064283 4.650165 3.402000 40 H 6.932063 6.144217 5.894671 4.629253 3.402384 41 H 4.457880 3.726132 4.039133 2.673899 2.143534 42 H 2.759949 4.148505 6.475226 6.207027 7.351416 43 H 3.058080 4.073729 6.035759 6.087734 7.361548 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421101 1.397462 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716906 2.452469 1.433682 2.452539 3.717616 32 H 11.926157 13.247700 13.643735 12.776355 11.401931 33 H 11.074119 12.194466 12.175064 11.023363 9.775620 34 H 6.937176 8.214157 8.682748 7.986851 6.666700 35 H 8.197575 9.055995 8.980188 8.023996 7.046130 36 H 6.270649 7.329700 7.304772 6.205583 4.916431 37 H 2.911665 4.247241 5.289120 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144392 1.083716 2.155258 3.402931 3.867033 40 H 3.867358 3.403056 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631888 9.740231 9.747589 8.640786 7.374768 43 H 8.487624 9.693482 9.917305 8.980466 7.666594 31 32 33 34 35 31 C 0.000000 32 H 15.054410 0.000000 33 H 13.461856 4.166399 0.000000 34 H 10.073042 5.610088 6.085668 0.000000 35 H 10.098993 8.022999 6.978787 4.187788 0.000000 36 H 8.618842 6.900894 4.882274 3.961433 5.184875 37 H 6.628395 9.737022 9.759632 5.032264 7.665588 38 H 4.579111 11.772883 11.295703 6.812658 8.525483 39 H 2.673604 14.052535 13.176728 8.981658 9.940958 40 H 2.673769 13.255219 11.196405 8.610132 8.217852 41 H 4.593547 10.782950 8.885392 6.287733 6.416923 42 H 11.050122 5.198661 2.576492 4.789632 6.248937 43 H 11.272743 4.796775 3.545921 4.768901 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634011 2.243056 0.000000 39 H 8.333273 4.693602 2.450813 0.000000 40 H 6.514191 6.336645 4.950915 4.297953 0.000000 41 H 4.097725 4.789947 4.289929 4.949505 2.475369 42 H 2.495270 7.476722 8.882230 10.717149 8.887298 43 H 3.194470 6.906370 8.551367 10.578034 9.394689 41 42 43 41 H 0.000000 42 H 6.536301 0.000000 43 H 7.010286 1.774698 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): 0.3202105 0.0637645 0.0616382 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 2859.4086728024 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000032 0.000018 -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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2299. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1152 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2299. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 3105 2922. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000000998 0.000000064 -0.000000435 2 9 0.000000486 0.000001796 -0.000000463 3 9 0.000001393 -0.000000064 0.000000668 4 8 -0.000000648 0.000000207 -0.000000152 5 1 -0.000000289 -0.000000005 -0.000000191 6 7 0.000000847 -0.000000033 0.000000061 7 7 0.000000214 -0.000000094 -0.000000037 8 7 0.000000540 -0.000000357 0.000000116 9 7 -0.000000485 -0.000000330 -0.000000084 10 7 -0.000000414 -0.000000999 -0.000001146 11 6 0.000000076 -0.000000225 0.000000452 12 6 0.000000914 -0.000000462 0.000001226 13 6 0.000000048 -0.000000617 0.000000475 14 6 -0.000000090 -0.000000291 -0.000000078 15 6 0.000000786 0.000000172 -0.000000445 16 6 0.000000100 0.000000873 -0.000000207 17 6 0.000000969 0.000001986 -0.000000028 18 6 0.000001288 0.000000562 0.000000213 19 6 0.000001248 0.000001336 0.000000403 20 6 0.000001099 0.000000180 0.000000451 21 6 0.000000333 -0.000000479 0.000000586 22 6 -0.000000292 -0.000000058 -0.000000077 23 6 -0.000000991 0.000000125 -0.000000565 24 6 -0.000000751 -0.000000018 -0.000000328 25 6 -0.000000715 -0.000000159 -0.000000208 26 6 -0.000001099 -0.000000063 -0.000000572 27 6 -0.000001146 -0.000000096 -0.000000526 28 6 -0.000000744 -0.000000549 -0.000000255 29 6 -0.000000221 -0.000000480 0.000000106 30 6 -0.000000254 -0.000000623 -0.000000013 31 6 -0.000000932 0.000000047 0.000001087 32 1 0.000000239 0.000000399 -0.000000132 33 1 0.000001224 -0.000000589 0.000000772 34 1 -0.000000052 0.000000842 -0.000000445 35 1 0.000001643 0.000001642 0.000000053 36 1 0.000000459 -0.000000520 0.000000371 37 1 -0.000001579 0.000000066 -0.000000810 38 1 -0.000001590 -0.000000034 -0.000000751 39 1 -0.000001564 -0.000000153 -0.000000677 40 1 0.000000162 -0.000000641 0.000000334 41 1 0.000000160 -0.000000454 0.000000273 42 1 0.000000624 -0.000000853 0.000000628 43 1 0.000000005 -0.000001055 0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001986 RMS 0.000000691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001170 RMS 0.000000135 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 39 106 107 109 111 116 117 118 124 135 DE= 6.05D-11 DEPred=-1.28D-11 R=-4.73D+00 Trust test=-4.73D+00 RLast= 9.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00052 0.00209 0.00306 0.00364 0.00896 Eigenvalues --- 0.01052 0.01241 0.01506 0.01666 0.01832 Eigenvalues --- 0.01881 0.01944 0.02015 0.02028 0.02103 Eigenvalues --- 0.02126 0.02168 0.02181 0.02194 0.02204 Eigenvalues --- 0.02232 0.02247 0.02284 0.02315 0.02418 Eigenvalues --- 0.02500 0.02527 0.02583 0.02749 0.02826 Eigenvalues --- 0.03217 0.03649 0.03714 0.04064 0.05503 Eigenvalues --- 0.05577 0.05688 0.06156 0.06758 0.06969 Eigenvalues --- 0.07183 0.07729 0.09116 0.09719 0.12335 Eigenvalues --- 0.12942 0.14354 0.15170 0.15785 0.15857 Eigenvalues --- 0.15960 0.15988 0.16002 0.16015 0.16137 Eigenvalues --- 0.16423 0.17445 0.19714 0.20588 0.21000 Eigenvalues --- 0.21895 0.22411 0.22650 0.23044 0.23749 Eigenvalues --- 0.24060 0.24234 0.24338 0.24486 0.24993 Eigenvalues --- 0.25148 0.25573 0.26151 0.26605 0.27974 Eigenvalues --- 0.28652 0.29865 0.30562 0.31705 0.32180 Eigenvalues --- 0.32880 0.33664 0.34418 0.34964 0.35144 Eigenvalues --- 0.35257 0.35348 0.35404 0.35475 0.35514 Eigenvalues --- 0.35534 0.35601 0.35745 0.35868 0.35967 Eigenvalues --- 0.36041 0.36127 0.36258 0.40947 0.41738 Eigenvalues --- 0.42776 0.42928 0.43552 0.46110 0.46734 Eigenvalues --- 0.46929 0.47251 0.48238 0.49054 0.50146 Eigenvalues --- 0.50813 0.51261 0.51613 0.52604 0.53505 Eigenvalues --- 0.55183 0.55998 0.56981 0.59968 0.60683 Eigenvalues --- 0.64774 0.66406 1.44353 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-2.31837981D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.21897901D-04 Quartic linear search produced a step of -0.90851. Iteration 1 RMS(Cart)= 0.00006729 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.24083 -0.00000 -0.00000 -0.00000 -0.00000 3.24083 R3 2.54101 0.00000 0.00000 -0.00000 0.00000 2.54102 R4 2.55794 0.00000 0.00000 0.00000 0.00000 2.55794 R5 1.85483 0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60610 -0.00000 -0.00000 -0.00000 -0.00000 2.60610 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49689 0.00000 0.00000 -0.00000 0.00000 2.49689 R9 2.56053 0.00000 0.00000 -0.00000 0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 -0.00000 -0.00000 2.49263 R11 2.53144 -0.00000 -0.00000 0.00000 -0.00000 2.53144 R12 2.74701 0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 -0.00000 -0.00000 -0.00000 2.45495 R14 2.60338 -0.00000 -0.00000 0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 0.00000 -0.00000 2.18740 R16 2.04202 0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 -0.00000 -0.00000 0.00000 0.00000 2.86524 R19 2.05061 0.00000 0.00000 -0.00000 0.00000 2.05061 R20 2.06492 0.00000 0.00000 -0.00000 0.00000 2.06492 R21 2.96306 0.00000 -0.00000 0.00000 0.00000 2.96306 R22 2.77293 0.00000 -0.00000 -0.00000 -0.00000 2.77293 R23 2.79377 0.00000 -0.00000 -0.00000 -0.00000 2.79377 R24 2.77556 0.00000 -0.00000 -0.00000 -0.00000 2.77556 R25 2.98648 0.00000 0.00001 -0.00000 0.00000 2.98648 R26 2.54024 -0.00000 -0.00000 -0.00000 -0.00000 2.54024 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73281 -0.00000 -0.00000 0.00000 -0.00000 2.73281 R29 2.54925 0.00000 0.00000 -0.00000 0.00000 2.54925 R30 2.05726 -0.00000 0.00000 -0.00000 0.00000 2.05726 R31 2.51985 0.00000 0.00000 -0.00000 0.00000 2.51985 R32 2.79168 -0.00000 -0.00000 0.00000 0.00000 2.79168 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 0.00000 -0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 -0.00000 0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 -0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 0.00000 -0.00000 0.00000 2.04781 R41 2.64280 -0.00000 -0.00000 0.00000 -0.00000 2.64280 R42 2.04793 0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 0.00000 -0.00000 0.00000 -0.00000 2.64082 R44 2.70927 0.00000 -0.00000 -0.00000 -0.00000 2.70927 R45 2.61590 0.00000 -0.00000 0.00000 0.00000 2.61590 R46 2.04818 0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 -0.00000 0.00000 2.04566 A1 1.55364 -0.00000 0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 -0.00000 0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 0.00000 -0.00000 -0.00000 -0.00000 1.79616 A5 1.90786 0.00000 0.00000 -0.00000 0.00000 1.90786 A6 2.09492 0.00000 -0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 -0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 0.00000 0.00000 -0.00000 0.00000 1.95486 A9 1.99789 -0.00000 0.00000 0.00000 0.00000 1.99789 A10 2.15941 -0.00000 -0.00000 0.00000 -0.00000 2.15941 A11 2.12589 0.00000 0.00000 -0.00000 0.00000 2.12589 A12 1.92604 -0.00000 -0.00000 0.00000 0.00000 1.92604 A13 2.21201 -0.00000 -0.00000 0.00000 -0.00000 2.21201 A14 2.14513 0.00000 0.00000 -0.00000 0.00000 2.14513 A15 1.93105 -0.00000 -0.00000 0.00000 0.00000 1.93105 A16 1.88965 0.00000 -0.00000 0.00000 0.00000 1.88965 A17 1.90190 0.00000 -0.00000 -0.00000 -0.00000 1.90190 A18 1.96151 0.00000 -0.00000 0.00000 0.00000 1.96151 A19 1.87388 0.00000 0.00000 -0.00000 0.00000 1.87388 A20 1.90506 -0.00000 -0.00000 0.00000 -0.00000 1.90506 A21 1.97114 0.00000 0.00000 -0.00000 0.00000 1.97114 A22 2.00505 -0.00000 -0.00000 0.00000 0.00000 2.00505 A23 2.00654 -0.00000 0.00000 0.00000 0.00000 2.00655 A24 2.12704 -0.00000 -0.00000 -0.00000 -0.00000 2.12704 A25 2.10826 0.00000 -0.00000 -0.00000 -0.00000 2.10826 A26 2.03172 -0.00000 -0.00000 -0.00000 -0.00000 2.03172 A27 2.15129 0.00000 0.00000 -0.00000 0.00000 2.15129 A28 1.94692 0.00000 0.00000 0.00000 0.00000 1.94692 A29 2.08076 -0.00000 -0.00000 -0.00000 -0.00001 2.08076 A30 2.10293 0.00000 -0.00000 0.00000 0.00000 2.10294 A31 2.10028 -0.00000 -0.00000 0.00000 -0.00000 2.10028 A32 2.08293 -0.00000 -0.00000 -0.00000 -0.00000 2.08293 A33 2.09989 0.00000 0.00000 -0.00000 0.00000 2.09989 A34 2.10750 -0.00000 -0.00000 0.00000 -0.00000 2.10750 A35 2.07241 0.00000 0.00000 -0.00000 -0.00000 2.07241 A36 2.08696 0.00000 0.00000 -0.00000 0.00000 2.08696 A37 2.03471 0.00000 0.00000 -0.00000 0.00000 2.03471 A38 2.06157 0.00000 0.00000 -0.00000 -0.00000 2.06156 A39 2.17204 -0.00000 -0.00000 0.00000 -0.00000 2.17204 A40 2.12815 -0.00000 -0.00000 0.00000 -0.00000 2.12815 A41 2.05348 0.00000 -0.00000 -0.00000 -0.00000 2.05348 A42 2.11355 -0.00000 -0.00000 -0.00000 -0.00000 2.11354 A43 2.10864 -0.00000 0.00000 0.00000 0.00000 2.10864 A44 2.18929 0.00000 0.00000 -0.00000 0.00000 2.18929 A45 2.02630 0.00000 -0.00000 0.00000 -0.00000 2.02630 A46 2.14647 -0.00000 -0.00000 -0.00000 -0.00001 2.14646 A47 1.92983 -0.00000 -0.00000 0.00000 -0.00000 1.92983 A48 1.94078 0.00000 0.00000 0.00000 0.00000 1.94079 A49 1.98896 -0.00000 -0.00000 0.00000 0.00000 1.98896 A50 2.19489 0.00000 -0.00000 -0.00000 -0.00000 2.19489 A51 2.09905 -0.00000 0.00000 0.00000 0.00000 2.09905 A52 1.93382 0.00000 -0.00000 0.00000 0.00000 1.93382 A53 2.10020 -0.00000 -0.00000 -0.00000 -0.00000 2.10020 A54 2.24914 0.00000 0.00000 -0.00000 0.00000 2.24914 A55 1.99344 -0.00000 -0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 -0.00000 0.00000 0.00000 0.00000 2.07771 A57 2.21203 0.00000 0.00000 0.00000 0.00000 2.21203 A58 2.12019 0.00000 -0.00000 0.00000 0.00000 2.12019 A59 2.08866 -0.00000 0.00000 -0.00000 0.00000 2.08866 A60 2.07433 0.00000 0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 -0.00000 -0.00000 0.00000 0.00000 2.10874 A62 2.10157 0.00000 0.00000 -0.00000 0.00000 2.10157 A63 2.07288 -0.00000 -0.00000 -0.00000 -0.00000 2.07288 A64 2.09030 0.00000 0.00000 -0.00000 0.00000 2.09030 A65 2.09876 -0.00000 -0.00000 0.00000 -0.00000 2.09876 A66 2.09412 0.00000 0.00000 -0.00000 0.00000 2.09412 A67 2.09399 -0.00000 -0.00000 0.00000 -0.00000 2.09399 A68 2.09391 0.00000 0.00000 -0.00000 0.00000 2.09391 A69 2.09528 -0.00000 -0.00000 0.00000 -0.00000 2.09528 A70 2.09018 -0.00000 0.00000 -0.00000 -0.00000 2.09018 A71 2.09368 0.00000 0.00000 -0.00000 0.00000 2.09368 A72 2.09932 -0.00000 -0.00000 0.00000 -0.00000 2.09932 A73 2.10883 0.00000 -0.00000 0.00000 0.00000 2.10883 A74 2.07645 0.00000 0.00000 -0.00000 0.00000 2.07645 A75 2.09791 -0.00000 -0.00000 -0.00000 -0.00000 2.09791 A76 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 A77 3.14184 -0.00000 -0.00000 -0.00000 -0.00000 3.14184 D1 0.00921 0.00000 -0.00000 -0.00000 -0.00000 0.00920 D2 3.12519 0.00000 -0.00000 -0.00001 -0.00001 3.12518 D3 -0.00784 0.00000 0.00000 0.00000 0.00000 -0.00783 D4 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D5 -0.81325 0.00000 0.00002 0.00001 0.00002 -0.81323 D6 1.73355 0.00000 0.00001 0.00001 0.00002 1.73357 D7 2.95454 0.00000 0.00002 0.00000 0.00002 2.95456 D8 -0.00820 0.00000 0.00000 -0.00000 -0.00000 -0.00820 D9 3.13399 0.00000 0.00000 -0.00000 -0.00000 3.13399 D10 0.00769 -0.00000 -0.00000 0.00000 0.00000 0.00769 D11 -3.13187 0.00000 0.00000 -0.00000 0.00000 -3.13187 D12 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D13 3.12650 -0.00000 -0.00000 -0.00000 -0.00000 3.12650 D14 0.00525 0.00000 -0.00000 0.00000 0.00000 0.00525 D15 -3.13693 0.00000 -0.00000 0.00000 -0.00000 -3.13693 D16 -0.00506 0.00000 -0.00000 -0.00000 -0.00000 -0.00506 D17 3.13459 -0.00000 -0.00000 0.00000 -0.00000 3.13459 D18 -3.12954 0.00000 0.00000 0.00000 0.00000 -3.12953 D19 0.01011 0.00000 0.00000 0.00000 0.00000 0.01012 D20 -0.87100 -0.00000 -0.00001 -0.00000 -0.00001 -0.87101 D21 -3.02767 0.00000 -0.00001 -0.00000 -0.00001 -3.02768 D22 1.18541 0.00000 -0.00001 -0.00000 -0.00001 1.18540 D23 2.25194 -0.00000 -0.00001 -0.00000 -0.00002 2.25192 D24 0.09527 -0.00000 -0.00001 -0.00001 -0.00002 0.09525 D25 -1.97483 -0.00000 -0.00001 -0.00001 -0.00001 -1.97485 D26 -0.00786 -0.00000 0.00000 0.00000 0.00000 -0.00786 D27 -3.12539 -0.00000 -0.00000 0.00001 0.00001 -3.12538 D28 0.00161 0.00000 0.00000 0.00000 0.00000 0.00162 D29 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D30 1.14998 0.00000 -0.00000 -0.00000 -0.00001 1.14998 D31 -1.34989 0.00000 -0.00000 -0.00001 -0.00001 -1.34990 D32 -2.65845 0.00000 -0.00000 -0.00000 -0.00000 -2.65845 D33 -3.01855 -0.00000 -0.00000 -0.00000 -0.00000 -3.01855 D34 0.76476 -0.00000 -0.00000 -0.00000 -0.00000 0.76475 D35 -0.54380 -0.00000 -0.00000 -0.00000 -0.00000 -0.54380 D36 -0.92350 0.00000 -0.00000 -0.00000 -0.00000 -0.92350 D37 2.85981 0.00000 -0.00000 -0.00000 -0.00000 2.85981 D38 1.55126 0.00000 -0.00000 -0.00000 -0.00000 1.55125 D39 -0.03817 0.00000 0.00001 0.00000 0.00001 -0.03816 D40 -2.56369 -0.00000 -0.00000 0.00001 0.00000 -2.56369 D41 2.45034 0.00000 0.00001 0.00000 0.00001 2.45035 D42 -0.07518 -0.00000 -0.00000 0.00001 0.00000 -0.07518 D43 0.10051 -0.00000 -0.00001 -0.00000 -0.00001 0.10050 D44 2.67379 0.00000 0.00000 -0.00000 -0.00000 2.67379 D45 -2.36170 -0.00000 -0.00001 -0.00000 -0.00001 -2.36171 D46 0.21158 0.00000 0.00000 -0.00000 -0.00000 0.21158 D47 -2.85275 -0.00000 -0.00001 0.00001 -0.00000 -2.85275 D48 0.30328 -0.00000 -0.00001 0.00001 -0.00000 0.30328 D49 -0.25742 -0.00000 0.00000 0.00000 0.00000 -0.25741 D50 2.89862 0.00000 0.00000 0.00000 0.00000 2.89862 D51 2.32168 -0.00000 -0.00000 0.00001 0.00000 2.32168 D52 -0.80547 -0.00000 -0.00001 0.00001 0.00000 -0.80547 D53 0.03071 0.00000 0.00000 -0.00000 -0.00000 0.03070 D54 3.04230 0.00000 0.00001 -0.00001 -0.00000 3.04230 D55 -2.52081 -0.00000 -0.00001 -0.00000 -0.00001 -2.52081 D56 0.49078 -0.00000 -0.00000 -0.00000 -0.00001 0.49078 D57 1.19138 0.00000 0.00000 -0.00000 -0.00000 1.19138 D58 -2.08022 0.00000 0.00001 -0.00000 0.00000 -2.08022 D59 -0.21488 0.00000 -0.00000 0.00000 -0.00000 -0.21488 D60 -2.56671 0.00000 0.00000 0.00000 0.00000 -2.56671 D61 2.31336 -0.00000 -0.00001 0.00000 -0.00000 2.31336 D62 -0.03847 -0.00000 -0.00001 0.00000 -0.00000 -0.03848 D63 3.13313 0.00000 -0.00000 0.00000 0.00000 3.13313 D64 -0.20401 0.00000 0.00000 -0.00000 0.00000 -0.20400 D65 -0.02304 -0.00000 0.00000 0.00000 0.00000 -0.02304 D66 2.92300 -0.00000 0.00000 -0.00000 0.00000 2.92301 D67 -2.84901 -0.00000 -0.00000 -0.00000 -0.00000 -2.84901 D68 0.46869 -0.00000 -0.00001 0.00000 -0.00001 0.46869 D69 0.48420 0.00000 -0.00000 -0.00000 -0.00000 0.48420 D70 -2.48129 0.00000 -0.00001 0.00000 -0.00001 -2.48129 D71 -0.25702 -0.00000 0.00000 -0.00000 0.00000 -0.25702 D72 2.69608 0.00000 0.00001 -0.00000 0.00000 2.69608 D73 2.76700 0.00000 0.00000 0.00000 0.00000 2.76701 D74 -0.24008 0.00000 0.00000 0.00000 0.00000 -0.24008 D75 -0.09116 0.00000 0.00003 0.00004 0.00007 -0.09109 D76 3.02333 0.00000 0.00003 0.00003 0.00006 3.02339 D77 1.24782 0.00000 0.00003 0.00004 0.00007 1.24789 D78 -1.92087 0.00000 0.00003 0.00003 0.00006 -1.92081 D79 -2.68776 0.00000 0.00002 0.00004 0.00006 -2.68770 D80 0.42673 0.00000 0.00002 0.00003 0.00006 0.42679 D81 0.00534 -0.00000 -0.00000 -0.00000 -0.00000 0.00534 D82 -3.13557 -0.00000 -0.00000 -0.00000 -0.00001 -3.13558 D83 3.13998 0.00000 -0.00000 0.00000 0.00000 3.13998 D84 -0.00094 -0.00000 -0.00000 0.00000 0.00000 -0.00094 D85 3.14122 -0.00000 -0.00002 0.00004 0.00003 3.14125 D86 -0.00038 -0.00000 -0.00002 0.00004 0.00003 -0.00036 D87 -0.00108 -0.00000 -0.00002 0.00004 0.00003 -0.00105 D88 3.14050 0.00000 -0.00001 0.00004 0.00003 3.14053 D89 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D90 0.00025 0.00000 -0.00000 0.00000 0.00000 0.00025 D91 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D92 -3.14133 -0.00000 -0.00000 0.00000 0.00000 -3.14133 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D95 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00023 -0.00000 -0.00000 0.00000 0.00000 -0.00023 D98 3.14149 -0.00000 -0.00000 0.00000 0.00000 3.14149 D99 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D100 -0.00026 0.00000 0.00000 -0.00000 -0.00000 -0.00026 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D104 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D108 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 -0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 -0.00000 0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000300 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-4.215458D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733052 5.276191 7.319087 2 9 0 -1.124210 7.878466 3.771855 3 9 0 3.834176 9.718467 3.960927 4 8 0 3.139129 5.677423 4.877595 5 1 0 3.376309 5.429706 3.957925 6 7 0 5.318579 7.406517 0.969525 7 7 0 4.495069 6.001964 2.519023 8 7 0 4.997045 7.113084 3.110110 9 7 0 2.016976 7.547535 8.471804 10 7 0 -0.448206 9.374198 15.437684 11 6 0 4.708220 6.228160 1.237117 12 6 0 5.478240 7.936415 2.169337 13 6 0 4.934066 7.260069 4.554943 14 6 0 3.530435 6.987295 5.059254 15 6 0 2.380829 8.044523 4.920512 16 6 0 1.044598 7.520295 4.566482 17 6 0 0.090872 8.347866 4.105495 18 6 0 0.283494 9.778396 4.193840 19 6 0 1.558968 10.217550 4.182616 20 6 0 2.589624 9.395882 4.384327 21 6 0 3.039613 7.615140 6.291361 22 6 0 2.290512 6.927898 7.363248 23 6 0 1.090057 5.482112 8.895564 24 6 0 1.333220 6.743659 9.357346 25 6 0 0.942606 7.293536 10.668624 26 6 0 0.246680 6.522413 11.606431 27 6 0 -0.113154 7.052106 12.832597 28 6 0 0.221066 8.374183 13.142821 29 6 0 0.916009 9.154792 12.215135 30 6 0 1.270717 8.614342 10.991077 31 6 0 -0.149334 8.927539 14.412485 32 1 0 4.413356 5.519013 0.476961 33 1 0 5.925076 8.892303 2.399067 34 1 0 0.837681 6.466713 4.694747 35 1 0 -0.579294 10.398634 4.430641 36 1 0 3.646682 8.420292 6.691230 37 1 0 0.580486 4.667262 9.387244 38 1 0 -0.020170 5.496148 11.383107 39 1 0 -0.652064 6.446641 13.551921 40 1 0 1.174870 10.179380 12.455850 41 1 0 1.808960 9.212630 10.267067 42 1 0 5.278750 8.256680 4.810823 43 1 0 5.595408 6.522580 5.016193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245820 0.000000 3 F 5.951955 5.292159 0.000000 4 O 2.845860 4.923750 4.201596 0.000000 5 H 3.744498 5.126960 4.313134 0.981535 0.000000 6 N 7.596791 7.041684 4.061656 4.797164 4.075626 7 N 5.585347 6.055340 4.040825 2.739847 1.910378 8 N 5.634120 6.204311 2.977276 2.938873 2.485827 9 N 2.562884 5.662692 5.325708 4.204151 5.167987 10 N 9.352175 11.780736 12.254520 11.749493 12.726775 11 C 6.837267 6.570057 4.512797 4.002304 3.132780 12 C 6.900953 6.794393 3.014706 4.231920 3.728371 13 C 4.671483 6.139898 2.757958 2.414678 2.476543 14 C 3.356383 4.910936 2.959372 1.379088 1.913834 15 C 3.719736 3.692192 2.415597 2.485966 2.958855 16 C 3.617569 2.337401 3.602833 2.807139 3.190263 17 C 4.739105 1.344647 3.988956 4.125443 4.396764 18 C 5.669059 2.401965 3.558818 5.043823 5.341560 19 C 5.855321 3.583223 2.339830 4.857228 5.126077 20 C 5.130144 4.058354 1.353602 3.791069 4.065863 21 C 2.869495 4.873876 3.238246 2.400705 3.214718 22 C 1.743803 5.045989 4.663256 2.909004 3.875533 23 C 1.714972 6.074363 7.058862 4.514523 5.441505 24 C 2.543193 6.206807 6.650233 4.946346 5.920678 25 C 3.989221 7.223524 7.696406 6.400981 7.377686 26 C 4.705709 8.068382 9.029873 7.372754 8.335960 27 C 6.079568 9.154351 10.069628 8.703399 9.673072 28 C 6.767535 9.480005 9.958355 9.170691 10.148291 29 C 6.299396 8.779548 8.772991 8.418661 9.386738 30 C 4.984026 7.641620 7.563955 7.034992 8.002540 31 C 8.197074 10.736570 11.212893 10.596762 11.574230 32 H 7.352392 6.862068 5.487156 4.584139 3.633256 33 H 7.406478 7.252919 2.737483 4.923419 4.573383 34 H 3.017646 2.587237 4.482341 2.439892 2.839528 35 H 6.318979 2.661236 4.490209 6.026299 6.368713 36 H 3.733839 5.619406 3.029020 3.327193 4.060500 37 H 2.444684 6.689575 8.096053 5.282425 6.154304 38 H 4.431527 8.051428 9.368709 7.234343 8.165403 39 H 6.775467 9.895592 11.082345 9.497830 10.454985 40 H 7.123143 9.273173 8.913364 9.030829 9.981005 41 H 4.918526 7.250604 6.642648 6.581295 7.521461 42 H 5.267512 6.497722 2.223946 3.351866 3.512620 43 H 4.666326 6.967070 3.798581 2.601309 2.690485 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197845 6.630636 6.149578 0.000000 10 N 15.698892 14.237266 13.665009 7.611656 0.000000 11 C 1.353761 1.319045 2.091558 7.830979 15.431862 12 C 1.321300 2.197955 1.339581 7.200879 14.602706 13 C 3.608950 2.433211 1.453655 4.892223 12.323654 14 C 4.483201 2.890358 2.442525 3.774907 11.368320 15 C 4.964648 3.795947 3.315075 3.604311 10.971890 16 C 5.587303 4.289891 4.231864 4.024649 11.128722 17 C 6.168417 5.236135 5.156162 4.838911 11.391333 18 C 6.432270 5.899476 5.522311 5.126663 11.274874 19 C 5.688632 5.399945 4.754824 5.073054 11.463705 20 C 4.802670 4.316105 3.553937 4.522364 11.463227 21 C 5.793026 4.353301 3.768814 2.409292 9.945571 22 C 7.090695 5.402216 5.044679 1.299103 8.870258 23 C 9.187265 7.247388 7.169107 2.303199 7.766203 24 C 9.310103 7.570341 7.251761 1.377652 6.860300 25 C 10.641167 8.983549 8.579171 2.458619 5.385856 26 C 11.817342 10.044932 9.752042 3.743088 4.826390 27 C 13.052272 11.344969 10.983833 4.878465 3.505831 28 C 13.232919 11.694427 11.182827 5.072183 2.591207 29 C 12.202575 10.805766 10.184542 4.219944 3.506286 30 C 10.875455 9.433804 8.845842 2.835792 4.827462 31 C 14.591941 13.099004 12.550742 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589240 16.196310 33 H 2.149183 3.226975 2.128953 7.345732 14.520898 34 H 5.902453 4.280917 4.497685 4.101838 11.203467 35 H 7.464382 6.980986 6.605619 5.585730 11.055390 36 H 6.046560 4.896466 4.044340 2.566727 9.704561 37 H 10.040470 8.017347 8.055461 3.346268 7.734421 38 H 11.857252 9.960684 9.809658 4.102906 5.626907 39 H 13.960180 12.182593 11.890668 5.843230 3.488302 40 H 12.521771 11.278966 10.552442 4.848543 3.489130 41 H 10.100681 8.806575 8.111351 2.457393 5.644128 42 H 3.934454 3.309116 2.068717 4.954275 12.123409 43 H 4.151325 2.778065 2.083239 5.079071 12.380003 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481926 2.538638 0.000000 14 C 4.070895 3.611979 1.516217 0.000000 15 C 4.720522 4.144226 2.695928 1.567985 0.000000 16 C 5.116288 5.057335 3.898180 2.589652 1.478399 17 C 5.834436 5.739489 4.984158 3.819869 2.449525 18 C 6.397233 5.871703 5.300961 4.368273 2.816590 19 C 5.874435 4.961609 4.502955 3.884550 2.437620 20 C 4.942453 3.921776 3.176037 2.672441 1.468761 21 C 5.500304 4.800125 2.594258 1.467373 1.580378 22 C 6.623021 6.177007 3.871083 2.617121 2.687371 23 C 8.502911 8.397731 6.064530 4.789394 4.902355 24 C 8.808773 8.382800 6.024603 4.833292 4.740804 25 C 10.211180 9.655214 7.301368 6.185117 5.972710 26 C 11.292236 10.882434 8.499365 7.339257 7.181429 27 C 12.584899 12.072729 9.697279 8.585150 8.354994 28 C 12.902935 12.175667 9.859273 8.844175 8.507621 29 C 11.977600 11.100290 8.855128 7.920852 7.522627 30 C 10.613671 9.797241 7.528479 6.552872 6.197483 31 C 14.299398 13.510980 11.215727 10.236609 9.863011 32 H 1.080589 3.137188 4.464566 4.892117 5.500411 33 H 3.150956 1.079889 2.879946 4.054622 4.431490 34 H 5.195496 5.483840 4.174844 2.766729 2.218504 35 H 7.453137 6.918796 6.345328 5.377942 3.813678 36 H 5.973244 4.902678 2.750854 2.174934 2.208852 37 H 9.268180 9.315232 7.001960 5.728547 5.882076 38 H 11.217603 11.003680 8.618567 7.404149 7.350111 39 H 13.432601 13.013965 10.621305 9.482141 9.287243 40 H 12.407927 11.373752 9.223788 8.393315 7.924220 41 H 9.942473 8.981402 6.797584 5.919199 5.502468 42 H 4.148707 2.668297 1.085134 2.174779 2.907747 43 H 3.892967 3.180761 1.092710 2.117057 3.557947 16 17 18 19 20 16 C 0.000000 17 C 1.344238 0.000000 18 C 2.411879 1.446141 0.000000 19 C 2.772565 2.378439 1.349006 0.000000 20 C 2.436824 2.723940 2.345387 1.333446 0.000000 21 C 2.638994 3.742990 4.083560 3.662193 2.647699 22 C 3.118515 4.179435 4.711539 4.633938 3.879997 23 C 4.785103 5.670598 6.419876 6.697472 6.157723 24 C 4.861980 5.630173 6.080571 6.236723 5.774405 25 C 6.107206 6.701622 6.966476 7.141293 6.828244 26 C 7.154952 7.721438 8.096251 8.395783 8.118189 27 C 8.359919 8.825130 9.067419 9.361527 9.174505 28 C 8.657998 9.038302 9.058695 9.245174 9.130451 29 C 7.822405 8.191351 8.070323 8.127989 8.011283 30 C 6.521004 6.991014 6.966495 7.000607 6.782290 31 C 10.017464 10.326071 10.263137 10.451441 10.406016 32 H 5.663730 6.312887 7.000950 6.629907 5.798588 33 H 5.513543 6.102970 5.986135 4.899002 3.914088 34 H 1.081342 2.108004 3.394890 3.853741 3.427199 35 H 3.307615 2.181855 1.088657 2.160202 3.324110 36 H 3.477842 4.397164 4.403684 3.725832 2.718629 37 H 5.620938 6.456272 7.292691 7.671459 7.171168 38 H 7.190082 7.817177 8.373494 8.753992 8.426260 39 H 9.207037 9.664449 9.977452 10.338873 10.161267 40 H 8.326454 8.617304 8.319624 8.282233 8.231943 41 H 5.995409 6.454813 6.287386 6.171945 5.937141 42 H 4.304650 5.236400 5.258219 4.251639 2.951453 43 H 4.680550 5.870346 6.284349 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615456 2.219635 1.365237 0.000000 25 C 4.864288 3.588322 2.539043 1.474583 0.000000 26 C 6.102827 4.727185 3.023625 2.507569 1.399437 27 C 7.283180 5.975518 4.405998 3.776838 2.419854 28 C 7.447339 6.306966 5.211373 4.269112 2.794650 29 C 6.478527 5.512634 4.953627 3.762258 2.420058 30 C 5.120032 4.128586 3.772886 2.484439 1.398628 31 C 8.822948 7.722898 6.621440 5.702782 4.228332 32 H 6.331522 7.342504 9.050887 9.478831 10.911693 33 H 5.010688 6.458485 8.786995 8.609266 9.786043 34 H 2.952383 3.073159 4.322036 4.697030 6.031738 35 H 4.930173 5.374196 6.847953 6.425650 7.132339 36 H 1.084757 2.125569 4.475301 3.907861 4.939764 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307002 4.852672 2.724091 2.737089 2.160561 39 H 8.228584 6.869501 5.064283 4.650165 3.402000 40 H 6.932064 6.144216 5.894671 4.629253 3.402384 41 H 4.457883 3.726132 4.039134 2.673899 2.143534 42 H 2.759946 4.148506 6.475221 6.207038 7.351437 43 H 3.058076 4.073731 6.035751 6.087753 7.361584 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433682 2.452539 3.717616 32 H 11.926152 13.247694 13.643727 12.776347 11.401924 33 H 11.074119 12.194469 12.175074 11.023377 9.775630 34 H 6.937129 8.214096 8.682661 7.986748 6.666603 35 H 8.197517 9.055904 8.980037 8.023803 7.045961 36 H 6.270659 7.329713 7.304793 6.205610 4.916457 37 H 2.911666 4.247242 5.289121 5.314835 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867357 3.403055 2.154160 1.083850 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631900 9.740251 9.747624 8.640831 7.374808 43 H 8.487646 9.693516 9.917362 8.980539 7.666659 31 32 33 34 35 31 C 0.000000 32 H 15.054402 0.000000 33 H 13.461868 4.166398 0.000000 34 H 10.072948 5.610107 6.085656 0.000000 35 H 10.098821 8.023020 6.978764 4.187789 0.000000 36 H 8.618864 6.900894 4.882267 3.961426 5.184879 37 H 6.628396 9.737018 9.759622 5.032266 7.665614 38 H 4.579111 11.772879 11.295697 6.812640 8.525477 39 H 2.673605 14.052529 13.176729 8.981608 9.940891 40 H 2.673769 13.255210 11.196424 8.610013 8.217612 41 H 4.593547 10.782943 8.885406 6.287622 6.416716 42 H 11.050161 5.198662 2.576493 4.789629 6.248935 43 H 11.272808 4.796772 3.545929 4.768901 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545744 0.000000 38 H 6.634013 2.243057 0.000000 39 H 8.333283 4.693602 2.450812 0.000000 40 H 6.514222 6.336645 4.950914 4.297953 0.000000 41 H 4.097760 4.789948 4.289929 4.949505 2.475368 42 H 2.495265 7.476713 8.882230 10.717164 8.887353 43 H 3.194463 6.906355 8.551367 10.578059 9.394777 41 42 43 41 H 0.000000 42 H 6.536352 0.000000 43 H 7.010367 1.774698 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): 0.3202126 0.0637649 0.0616382 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 2859.4100832677 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000016 0.000020 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. B after Tr= 0.000016 0.000004 0.000001 Rot= 1.000000 -0.000000 0.000001 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1942 63. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1263. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 2101 1820. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000000971 0.000000253 -0.000000523 2 9 0.000000659 0.000001939 -0.000000486 3 9 0.000001339 -0.000000080 0.000000651 4 8 -0.000000509 -0.000000024 0.000000116 5 1 -0.000000423 0.000000130 -0.000000395 6 7 0.000000702 -0.000000266 0.000000643 7 7 0.000000046 -0.000000004 -0.000000017 8 7 0.000000299 -0.000000390 0.000000371 9 7 -0.000000201 -0.000000293 -0.000000010 10 7 -0.000000457 -0.000000778 -0.000000668 11 6 0.000000469 0.000000013 -0.000000075 12 6 0.000001026 -0.000000383 0.000000731 13 6 0.000000312 -0.000000824 0.000000469 14 6 0.000000388 0.000000164 0.000000023 15 6 0.000000225 -0.000000061 0.000000134 16 6 0.000000466 0.000000850 -0.000000231 17 6 0.000000704 0.000001616 -0.000000209 18 6 0.000001303 0.000001068 0.000000192 19 6 0.000001324 0.000000818 0.000000385 20 6 0.000001326 0.000000321 0.000000391 21 6 -0.000000041 -0.000000280 0.000000162 22 6 -0.000000248 -0.000000177 -0.000000182 23 6 -0.000001317 0.000000056 -0.000000512 24 6 -0.000000648 -0.000000177 -0.000000305 25 6 -0.000000776 -0.000000270 -0.000000253 26 6 -0.000001145 -0.000000104 -0.000000397 27 6 -0.000001169 -0.000000293 -0.000000642 28 6 -0.000000623 -0.000000337 -0.000000230 29 6 -0.000000175 -0.000000609 -0.000000002 30 6 -0.000000292 -0.000000276 0.000000051 31 6 -0.000000916 -0.000000277 0.000000630 32 1 0.000000201 0.000000297 -0.000000049 33 1 0.000001250 -0.000000612 0.000000809 34 1 -0.000000130 0.000000936 -0.000000388 35 1 0.000001560 0.000001582 0.000000078 36 1 0.000000350 -0.000000513 0.000000340 37 1 -0.000001608 0.000000152 -0.000000789 38 1 -0.000001561 -0.000000007 -0.000000763 39 1 -0.000001571 -0.000000138 -0.000000654 40 1 0.000000194 -0.000000622 0.000000358 41 1 0.000000159 -0.000000507 0.000000281 42 1 0.000000578 -0.000000885 0.000000609 43 1 -0.000000100 -0.000001008 0.000000358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001939 RMS 0.000000667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000651 RMS 0.000000074 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 39 106 107 109 111 116 117 118 124 136 DE= -3.50D-11 DEPred=-4.22D-11 R= 8.31D-01 Trust test= 8.31D-01 RLast= 1.76D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 Eigenvalues --- 0.00065 0.00220 0.00306 0.00361 0.00858 Eigenvalues --- 0.00977 0.01309 0.01482 0.01665 0.01828 Eigenvalues --- 0.01877 0.01924 0.01998 0.02024 0.02084 Eigenvalues --- 0.02121 0.02170 0.02177 0.02195 0.02204 Eigenvalues --- 0.02233 0.02239 0.02293 0.02344 0.02414 Eigenvalues --- 0.02508 0.02529 0.02596 0.02742 0.02823 Eigenvalues --- 0.02987 0.03452 0.03715 0.03914 0.05519 Eigenvalues --- 0.05576 0.05757 0.06319 0.06724 0.07057 Eigenvalues --- 0.07409 0.07852 0.09174 0.09618 0.12175 Eigenvalues --- 0.13045 0.14488 0.15147 0.15772 0.15864 Eigenvalues --- 0.15952 0.15974 0.16002 0.16016 0.16150 Eigenvalues --- 0.16335 0.17427 0.19835 0.20600 0.21108 Eigenvalues --- 0.22015 0.22387 0.22701 0.23004 0.23900 Eigenvalues --- 0.24064 0.24262 0.24329 0.24464 0.24991 Eigenvalues --- 0.25247 0.25648 0.26081 0.26927 0.28245 Eigenvalues --- 0.28862 0.29865 0.30520 0.31825 0.32247 Eigenvalues --- 0.33068 0.33923 0.34360 0.34999 0.35170 Eigenvalues --- 0.35189 0.35387 0.35415 0.35437 0.35482 Eigenvalues --- 0.35543 0.35587 0.35754 0.35930 0.35972 Eigenvalues --- 0.36033 0.36164 0.36409 0.40979 0.42147 Eigenvalues --- 0.42770 0.43041 0.44642 0.46112 0.46624 Eigenvalues --- 0.46932 0.47268 0.48230 0.49200 0.50680 Eigenvalues --- 0.51266 0.51278 0.51589 0.52699 0.53474 Eigenvalues --- 0.56173 0.56530 0.57114 0.60455 0.61303 Eigenvalues --- 0.64715 0.67368 1.33501 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-5.08765548D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.95050 0.04950 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004538 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 -0.00000 -0.00000 -0.00000 3.29531 R2 3.24083 0.00000 0.00000 0.00000 0.00000 3.24083 R3 2.54102 -0.00000 -0.00000 -0.00000 -0.00000 2.54101 R4 2.55794 0.00000 -0.00000 -0.00000 -0.00000 2.55794 R5 1.85483 0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60610 -0.00000 0.00000 0.00000 0.00000 2.60610 R7 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R8 2.49689 0.00000 -0.00000 0.00000 0.00000 2.49689 R9 2.56053 0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53144 -0.00000 0.00000 -0.00000 -0.00000 2.53144 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 -0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60338 0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 -0.00000 -0.00000 -0.00000 2.86524 R19 2.05061 -0.00000 -0.00000 -0.00000 -0.00000 2.05061 R20 2.06492 0.00000 -0.00000 -0.00000 -0.00000 2.06492 R21 2.96306 -0.00000 -0.00000 -0.00000 -0.00000 2.96306 R22 2.77293 -0.00000 0.00000 0.00000 0.00000 2.77293 R23 2.79377 -0.00000 0.00000 0.00000 0.00000 2.79377 R24 2.77556 0.00000 0.00000 0.00000 0.00000 2.77556 R25 2.98648 -0.00000 -0.00000 0.00000 0.00000 2.98648 R26 2.54024 0.00000 0.00000 0.00000 0.00000 2.54024 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73281 -0.00000 0.00000 -0.00000 -0.00000 2.73281 R29 2.54925 -0.00000 -0.00000 -0.00000 -0.00000 2.54925 R30 2.05726 -0.00000 -0.00000 -0.00000 -0.00000 2.05726 R31 2.51985 0.00000 -0.00000 -0.00000 -0.00000 2.51985 R32 2.79168 -0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 0.00000 -0.00000 -0.00000 -0.00000 2.04781 R41 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70927 0.00000 0.00000 0.00000 0.00000 2.70927 R45 2.61590 -0.00000 -0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 0.00000 0.00000 0.00000 0.00000 1.79678 A4 1.79616 0.00000 0.00000 0.00000 0.00000 1.79616 A5 1.90786 -0.00000 -0.00000 0.00000 0.00000 1.90786 A6 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28028 -0.00000 -0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 0.00000 -0.00000 -0.00000 -0.00000 1.95486 A9 1.99789 -0.00000 -0.00000 -0.00000 -0.00000 1.99789 A10 2.15941 0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12589 0.00000 -0.00000 0.00000 0.00000 2.12589 A12 1.92604 -0.00000 -0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 -0.00000 0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93105 0.00000 -0.00000 -0.00000 -0.00000 1.93105 A16 1.88965 -0.00000 -0.00000 -0.00000 -0.00000 1.88965 A17 1.90190 0.00000 0.00000 0.00000 0.00000 1.90190 A18 1.96151 -0.00000 -0.00000 -0.00000 -0.00000 1.96151 A19 1.87388 -0.00000 -0.00000 0.00000 0.00000 1.87389 A20 1.90506 0.00000 0.00000 0.00000 0.00000 1.90506 A21 1.97114 0.00000 -0.00000 0.00000 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-2.52081 -0.00000 0.00000 0.00000 0.00000 -2.52081 D56 0.49078 0.00000 0.00000 0.00000 0.00000 0.49078 D57 1.19138 -0.00000 0.00000 0.00000 0.00000 1.19138 D58 -2.08022 -0.00000 -0.00000 0.00000 0.00000 -2.08021 D59 -0.21488 -0.00000 0.00000 0.00000 0.00000 -0.21488 D60 -2.56671 -0.00000 -0.00000 0.00000 0.00000 -2.56671 D61 2.31336 -0.00000 0.00000 -0.00000 -0.00000 2.31336 D62 -0.03848 -0.00000 0.00000 -0.00000 -0.00000 -0.03848 D63 3.13313 -0.00000 -0.00000 -0.00000 -0.00000 3.13313 D64 -0.20400 -0.00000 -0.00000 0.00000 0.00000 -0.20400 D65 -0.02304 -0.00000 -0.00000 -0.00000 -0.00000 -0.02304 D66 2.92301 -0.00000 -0.00000 -0.00000 -0.00000 2.92301 D67 -2.84901 0.00000 0.00000 0.00000 0.00000 -2.84901 D68 0.46869 -0.00000 0.00000 0.00000 0.00000 0.46869 D69 0.48420 0.00000 0.00000 0.00000 0.00000 0.48420 D70 -2.48129 0.00000 0.00000 0.00000 0.00000 -2.48129 D71 -0.25702 -0.00000 -0.00000 -0.00000 -0.00000 -0.25702 D72 2.69608 0.00000 -0.00000 -0.00000 -0.00000 2.69608 D73 2.76701 0.00000 -0.00000 -0.00000 -0.00000 2.76701 D74 -0.24008 -0.00000 -0.00000 -0.00000 -0.00000 -0.24008 D75 -0.09109 -0.00000 -0.00000 -0.00003 -0.00004 -0.09113 D76 3.02339 -0.00000 -0.00000 -0.00003 -0.00003 3.02336 D77 1.24789 -0.00000 -0.00000 -0.00003 -0.00004 1.24786 D78 -1.92081 -0.00000 -0.00000 -0.00003 -0.00003 -1.92084 D79 -2.68770 -0.00000 -0.00000 -0.00003 -0.00004 -2.68773 D80 0.42679 -0.00000 -0.00000 -0.00003 -0.00003 0.42676 D81 0.00534 0.00000 0.00000 0.00000 0.00000 0.00534 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D83 3.13998 0.00000 -0.00000 -0.00000 -0.00000 3.13997 D84 -0.00094 -0.00000 -0.00000 -0.00000 -0.00000 -0.00094 D85 3.14125 -0.00000 -0.00000 -0.00004 -0.00004 3.14120 D86 -0.00036 -0.00000 -0.00000 -0.00004 -0.00004 -0.00040 D87 -0.00105 -0.00000 -0.00000 -0.00004 -0.00004 -0.00110 D88 3.14053 -0.00000 -0.00000 -0.00004 -0.00005 3.14049 D89 -3.14150 0.00000 -0.00000 -0.00000 -0.00000 -3.14150 D90 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D91 0.00010 0.00000 -0.00000 -0.00000 -0.00000 0.00010 D92 -3.14133 -0.00000 -0.00000 -0.00000 -0.00000 -3.14133 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00023 -0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D100 -0.00026 -0.00000 0.00000 0.00000 0.00000 -0.00026 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D104 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D105 0.00013 0.00000 -0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 D108 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000255 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.954452D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733015 5.276209 7.319075 2 9 0 -1.124214 7.878411 3.771814 3 9 0 3.834147 9.718472 3.960914 4 8 0 3.139144 5.677426 4.877607 5 1 0 3.376326 5.429708 3.957938 6 7 0 5.318602 7.406524 0.969539 7 7 0 4.495092 6.001972 2.519037 8 7 0 4.997053 7.113100 3.110123 9 7 0 2.016971 7.547542 8.471805 10 7 0 -0.448149 9.374184 15.437713 11 6 0 4.708252 6.228163 1.237132 12 6 0 5.478250 7.936429 2.169350 13 6 0 4.934063 7.260092 4.554955 14 6 0 3.530432 6.987305 5.059257 15 6 0 2.380814 8.044516 4.920499 16 6 0 1.044593 7.520269 4.566458 17 6 0 0.090859 8.347828 4.105463 18 6 0 0.283462 9.778360 4.193806 19 6 0 1.558931 10.217529 4.182588 20 6 0 2.589597 9.395875 4.384308 21 6 0 3.039593 7.615152 6.291357 22 6 0 2.290495 6.927909 7.363244 23 6 0 1.090025 5.482129 8.895555 24 6 0 1.333207 6.743669 9.357345 25 6 0 0.942606 7.293541 10.668629 26 6 0 0.246627 6.522437 11.606411 27 6 0 -0.113193 7.052125 12.832583 28 6 0 0.221095 8.374178 13.142838 29 6 0 0.916091 9.154768 12.215175 30 6 0 1.270784 8.614323 10.991111 31 6 0 -0.149290 8.927529 14.412508 32 1 0 4.413400 5.519009 0.476977 33 1 0 5.925076 8.892323 2.399078 34 1 0 0.837688 6.466685 4.694725 35 1 0 -0.579334 10.398588 4.430601 36 1 0 3.646647 8.420316 6.691223 37 1 0 0.580449 4.667281 9.387233 38 1 0 -0.020279 5.496193 11.383062 39 1 0 -0.652145 6.446675 13.551889 40 1 0 1.175005 10.179337 12.455915 41 1 0 1.809067 9.212596 10.267119 42 1 0 5.278734 8.256709 4.810830 43 1 0 5.595412 6.522613 5.016213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245785 0.000000 3 F 5.951950 5.292157 0.000000 4 O 2.845863 4.923751 4.201596 0.000000 5 H 3.744499 5.126953 4.313132 0.981535 0.000000 6 N 7.596794 7.041683 4.061654 4.797167 4.075631 7 N 5.585352 6.055333 4.040821 2.739850 1.910381 8 N 5.634127 6.204308 2.977274 2.938875 2.485831 9 N 2.562884 5.662723 5.325712 4.204149 5.167985 10 N 9.352174 11.780815 12.254530 11.749490 12.726772 11 C 6.837271 6.570052 4.512793 4.002308 3.132785 12 C 6.900958 6.794394 3.014706 4.231923 3.728375 13 C 4.671495 6.139898 2.757959 2.414678 2.476545 14 C 3.356387 4.910938 2.959372 1.379088 1.913834 15 C 3.719722 3.692192 2.415598 2.485965 2.958849 16 C 3.617544 2.337401 3.602832 2.807139 3.190255 17 C 4.739073 1.344647 3.988955 4.125444 4.396758 18 C 5.669026 2.401965 3.558818 5.043824 5.341555 19 C 5.855296 3.583222 2.339830 4.857227 5.126073 20 C 5.130130 4.058354 1.353602 3.791069 4.065859 21 C 2.869496 4.873878 3.238246 2.400704 3.214716 22 C 1.743802 5.045994 4.663256 2.909004 3.875531 23 C 1.714972 6.074351 7.058859 4.514525 5.441505 24 C 2.543192 6.206827 6.650235 4.946345 5.920677 25 C 3.989221 7.223563 7.696411 6.400979 7.377685 26 C 4.705708 8.068382 9.029871 7.372754 8.335959 27 C 6.079567 9.154367 10.069629 8.703398 9.673071 28 C 6.767535 9.480070 9.958363 9.170688 10.148289 29 C 6.299396 8.779652 8.773007 8.418657 9.386735 30 C 4.984026 7.641716 7.563970 7.034988 8.002537 31 C 8.197073 10.736643 11.212903 10.596759 11.574228 32 H 7.352395 6.862062 5.487152 4.584143 3.633261 33 H 7.406485 7.252924 2.737487 4.923422 4.573387 34 H 3.017624 2.587236 4.482340 2.439892 2.839518 35 H 6.318940 2.661238 4.490210 6.026298 6.368707 36 H 3.733844 5.619406 3.029019 3.327192 4.060499 37 H 2.444684 6.689555 8.096050 5.282427 6.154305 38 H 4.431526 8.051380 9.368700 7.234345 8.165403 39 H 6.775467 9.895584 11.082341 9.497830 10.454984 40 H 7.123143 9.273309 8.913387 9.030824 9.981002 41 H 4.918526 7.250736 6.642672 6.581290 7.521457 42 H 5.267523 6.497723 2.223948 3.351866 3.512622 43 H 4.666348 6.967071 3.798582 2.601308 2.690488 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197845 6.630635 6.149575 0.000000 10 N 15.698891 14.237262 13.664999 7.611656 0.000000 11 C 1.353761 1.319045 2.091558 7.830980 15.431863 12 C 1.321300 2.197955 1.339581 7.200877 14.602698 13 C 3.608950 2.433212 1.453655 4.892216 12.323637 14 C 4.483201 2.890358 2.442524 3.774906 11.368317 15 C 4.964647 3.795942 3.315072 3.604323 10.971911 16 C 5.587301 4.289884 4.231860 4.024674 11.128767 17 C 6.168417 5.236129 5.156160 4.838937 11.391393 18 C 6.432273 5.899472 5.522311 5.126682 11.274930 19 C 5.688634 5.399941 4.754823 5.073068 11.463744 20 C 4.802670 4.316100 3.553935 4.522374 11.463251 21 C 5.793027 4.353300 3.768814 2.409291 9.945570 22 C 7.090696 5.402217 5.044679 1.299104 8.870258 23 C 9.187268 7.247392 7.169111 2.303199 7.766203 24 C 9.310104 7.570342 7.251760 1.377652 6.860300 25 C 10.641168 8.983548 8.579167 2.458619 5.385856 26 C 11.817343 10.044934 9.752043 3.743088 4.826391 27 C 13.052273 11.344970 10.983832 4.878465 3.505832 28 C 13.232919 11.694424 11.182820 5.072183 2.591207 29 C 12.202574 10.805761 10.184529 4.219944 3.506286 30 C 10.875455 9.433799 8.845830 2.835792 4.827462 31 C 14.591940 13.099001 12.550733 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589243 16.196316 33 H 2.149183 3.226975 2.128954 7.345729 14.520888 34 H 5.902449 4.280908 4.497681 4.101865 11.203514 35 H 7.464386 6.980982 6.605618 5.585749 11.055457 36 H 6.046559 4.896466 4.044340 2.566720 9.704551 37 H 10.040474 8.017352 8.055466 3.346268 7.734421 38 H 11.857254 9.960689 9.809665 4.102906 5.626907 39 H 13.960182 12.182595 11.890670 5.843230 3.488303 40 H 12.521770 11.278958 10.552425 4.848543 3.489129 41 H 10.100680 8.806567 8.111334 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954267 12.123390 43 H 4.151324 2.778068 2.083239 5.079059 12.379973 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481926 2.538638 0.000000 14 C 4.070896 3.611980 1.516217 0.000000 15 C 4.720519 4.144227 2.695928 1.567984 0.000000 16 C 5.116283 5.057335 3.898180 2.589653 1.478400 17 C 5.834433 5.739491 4.984159 3.819870 2.449525 18 C 6.397232 5.871708 5.300961 4.368273 2.816590 19 C 5.874434 4.961613 4.502956 3.884548 2.437619 20 C 4.942450 3.921777 3.176037 2.672440 1.468762 21 C 5.500304 4.800126 2.594259 1.467374 1.580378 22 C 6.623023 6.177008 3.871084 2.617122 2.687373 23 C 8.502915 8.397734 6.064536 4.789397 4.902350 24 C 8.808775 8.382799 6.024600 4.833292 4.740810 25 C 10.211182 9.655211 7.301360 6.185117 5.972721 26 C 11.292238 10.882435 8.499367 7.339258 7.181428 27 C 12.584901 12.072729 9.697277 8.585150 8.354998 28 C 12.902937 12.175662 9.859259 8.844173 8.507639 29 C 11.977601 11.100282 8.855105 7.920848 7.522658 30 C 10.613672 9.797233 7.528457 6.552868 6.197514 31 C 14.299399 13.510974 11.215712 10.236607 9.863031 32 H 1.080589 3.137189 4.464567 4.892118 5.500407 33 H 3.150956 1.079889 2.879946 4.054623 4.431493 34 H 5.195489 5.483838 4.174844 2.766731 2.218504 35 H 7.453137 6.918801 6.345327 5.377941 3.813677 36 H 5.973244 4.902678 2.750855 2.174934 2.208851 37 H 9.268185 9.315236 7.001967 5.728550 5.882070 38 H 11.217605 11.003684 8.618579 7.404152 7.350097 39 H 13.432603 13.013966 10.621309 9.482142 9.287240 40 H 12.407928 11.373740 9.223756 8.393309 7.924262 41 H 9.942474 8.981391 6.797551 5.919193 5.502514 42 H 4.148706 2.668296 1.085134 2.174779 2.907748 43 H 3.892969 3.180760 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446141 0.000000 19 C 2.772564 2.378438 1.349006 0.000000 20 C 2.436824 2.723940 2.345388 1.333446 0.000000 21 C 2.638996 3.742990 4.083557 3.662189 2.647697 22 C 3.118521 4.179438 4.711537 4.633935 3.879997 23 C 4.785097 5.670586 6.419859 6.697458 6.157716 24 C 4.861995 5.630188 6.080579 6.236727 5.774409 25 C 6.107232 6.701652 6.966499 7.141308 6.828255 26 C 7.154953 7.721434 8.096240 8.395773 8.118185 27 C 8.359931 8.825141 9.067422 9.361527 9.174507 28 C 8.658036 9.038352 9.058740 9.245205 9.130471 29 C 7.822466 8.191434 8.070405 8.128048 8.011319 30 C 6.521064 6.991093 6.966572 7.000663 6.782325 31 C 10.017506 10.326128 10.263189 10.451478 10.406039 32 H 5.663723 6.312882 7.000948 6.629905 5.798584 33 H 5.513545 6.102975 5.986143 4.899010 3.914093 34 H 1.081342 2.108004 3.394889 3.853740 3.427199 35 H 3.307615 2.181855 1.088657 2.160202 3.324110 36 H 3.477844 4.397162 4.403678 3.725826 2.718626 37 H 5.620928 6.456254 7.292668 7.671441 7.171159 38 H 7.190057 7.817137 8.373447 8.753956 8.426240 39 H 9.207034 9.664440 9.977434 10.338859 10.161260 40 H 8.326534 8.617415 8.319739 8.282318 8.231993 41 H 5.995492 6.454926 6.287502 6.172032 5.937195 42 H 4.304651 5.236401 5.258220 4.251640 2.951454 43 H 4.680550 5.870347 6.284349 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727184 3.023624 2.507569 1.399437 27 C 7.283179 5.975518 4.405997 3.776838 2.419854 28 C 7.447338 6.306966 5.211372 4.269111 2.794649 29 C 6.478526 5.512634 4.953627 3.762258 2.420058 30 C 5.120031 4.128586 3.772886 2.484439 1.398628 31 C 8.822948 7.722898 6.621439 5.702782 4.228332 32 H 6.331522 7.342506 9.050891 9.478835 10.911697 33 H 5.010690 6.458486 8.786999 8.609265 9.786039 34 H 2.952388 3.073169 4.322036 4.697050 6.031768 35 H 4.930168 5.374191 6.847930 6.425656 7.132364 36 H 1.084756 2.125568 4.475303 3.907858 4.939758 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228584 6.869501 5.064282 4.650165 3.402000 40 H 6.932063 6.144216 5.894671 4.629253 3.402384 41 H 4.457882 3.726132 4.039134 2.673899 2.143534 42 H 2.759947 4.148506 6.475226 6.207034 7.351428 43 H 3.058079 4.073732 6.035761 6.087748 7.361571 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421101 1.397462 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433683 2.452539 3.717616 32 H 11.926155 13.247697 13.643732 12.776354 11.401930 33 H 11.074119 12.194468 12.175066 11.023365 9.775620 34 H 6.937137 8.214113 8.682703 7.986809 6.666663 35 H 8.197500 9.055904 8.980089 8.023901 7.046050 36 H 6.270658 7.329710 7.304784 6.205595 4.916442 37 H 2.911666 4.247242 5.289120 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867033 40 H 3.867358 3.403056 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631901 9.740248 9.747608 8.640804 7.374783 43 H 8.487650 9.693513 9.917338 8.980498 7.666620 31 32 33 34 35 31 C 0.000000 32 H 15.054407 0.000000 33 H 13.461859 4.166399 0.000000 34 H 10.072993 5.610098 6.085657 0.000000 35 H 10.098883 8.023019 6.978773 4.187789 0.000000 36 H 8.618854 6.900894 4.882267 3.961430 5.184872 37 H 6.628396 9.737023 9.759627 5.032262 7.665584 38 H 4.579111 11.772881 11.295703 6.812622 8.525417 39 H 2.673605 14.052531 13.176730 8.981612 9.940866 40 H 2.673769 13.255218 11.196407 8.610089 8.217752 41 H 4.593547 10.782950 8.885391 6.287701 6.416852 42 H 11.050143 5.198662 2.576492 4.789630 6.248935 43 H 11.272780 4.796773 3.545927 4.768901 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634018 2.243057 0.000000 39 H 8.333283 4.693601 2.450812 0.000000 40 H 6.514203 6.336645 4.950915 4.297953 0.000000 41 H 4.097736 4.789948 4.289929 4.949505 2.475368 42 H 2.495266 7.476720 8.882242 10.717167 8.887317 43 H 3.194467 6.906368 8.551391 10.578067 9.394721 41 42 43 41 H 0.000000 42 H 6.536314 0.000000 43 H 7.010309 1.774698 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): 0.3202119 0.0637647 0.0616383 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 2859.4096887945 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000020 -0.000023 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3001. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2068 296. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2636. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 2333 1819. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000000994 0.000000147 -0.000000538 2 9 0.000000657 0.000001950 -0.000000455 3 9 0.000001219 -0.000000102 0.000000682 4 8 -0.000000385 0.000000039 -0.000000107 5 1 -0.000000396 0.000000020 -0.000000309 6 7 0.000000863 -0.000000179 0.000000556 7 7 0.000000038 -0.000000134 0.000000106 8 7 0.000000414 -0.000000498 0.000000456 9 7 -0.000000256 -0.000000285 -0.000000111 10 7 -0.000000461 -0.000000849 -0.000000708 11 6 0.000000418 0.000000211 0.000000127 12 6 0.000000918 -0.000000465 0.000000427 13 6 0.000000220 -0.000000671 0.000000364 14 6 -0.000000036 -0.000000307 0.000000141 15 6 0.000000532 0.000000474 0.000000039 16 6 0.000000307 0.000000868 -0.000000209 17 6 0.000000725 0.000001306 -0.000000150 18 6 0.000001365 0.000001223 0.000000025 19 6 0.000001567 0.000000823 0.000000472 20 6 0.000001165 0.000000277 0.000000402 21 6 0.000000133 -0.000000186 0.000000160 22 6 -0.000000350 -0.000000184 -0.000000054 23 6 -0.000001104 0.000000044 -0.000000590 24 6 -0.000000779 -0.000000091 -0.000000276 25 6 -0.000000717 -0.000000207 -0.000000232 26 6 -0.000001171 -0.000000049 -0.000000516 27 6 -0.000001111 -0.000000178 -0.000000497 28 6 -0.000000672 -0.000000402 -0.000000161 29 6 -0.000000260 -0.000000579 0.000000091 30 6 -0.000000241 -0.000000467 0.000000047 31 6 -0.000000870 -0.000000210 0.000000550 32 1 0.000000186 0.000000325 -0.000000038 33 1 0.000001246 -0.000000638 0.000000839 34 1 -0.000000112 0.000000933 -0.000000428 35 1 0.000001485 0.000001600 0.000000101 36 1 0.000000350 -0.000000550 0.000000431 37 1 -0.000001576 0.000000146 -0.000000786 38 1 -0.000001541 -0.000000012 -0.000000754 39 1 -0.000001512 -0.000000127 -0.000000636 40 1 0.000000125 -0.000000640 0.000000346 41 1 0.000000103 -0.000000490 0.000000214 42 1 0.000000603 -0.000000827 0.000000625 43 1 -0.000000096 -0.000001060 0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001950 RMS 0.000000658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000712 RMS 0.000000060 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 39 106 107 109 111 116 117 118 124 137 DE= -7.28D-12 DEPred=-1.95D-11 R= 3.72D-01 Trust test= 3.72D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00056 0.00200 0.00282 0.00361 0.00814 Eigenvalues --- 0.01071 0.01303 0.01489 0.01655 0.01830 Eigenvalues --- 0.01879 0.01932 0.02003 0.02018 0.02075 Eigenvalues --- 0.02122 0.02168 0.02170 0.02195 0.02210 Eigenvalues --- 0.02233 0.02243 0.02294 0.02337 0.02410 Eigenvalues --- 0.02507 0.02548 0.02586 0.02726 0.02816 Eigenvalues --- 0.02926 0.03445 0.03708 0.03909 0.05547 Eigenvalues --- 0.05601 0.05767 0.06344 0.06750 0.07103 Eigenvalues --- 0.07423 0.07952 0.09151 0.09868 0.12367 Eigenvalues --- 0.13025 0.14318 0.15241 0.15784 0.15852 Eigenvalues --- 0.15945 0.15964 0.16002 0.16015 0.16132 Eigenvalues --- 0.16412 0.17427 0.19579 0.20665 0.20956 Eigenvalues --- 0.21974 0.22330 0.22665 0.23030 0.23845 Eigenvalues --- 0.24066 0.24256 0.24308 0.24472 0.24993 Eigenvalues --- 0.25220 0.25668 0.26073 0.26705 0.28239 Eigenvalues --- 0.28844 0.29772 0.30478 0.31773 0.32264 Eigenvalues --- 0.33024 0.33807 0.34389 0.34999 0.35164 Eigenvalues --- 0.35189 0.35367 0.35401 0.35430 0.35482 Eigenvalues --- 0.35541 0.35585 0.35754 0.35924 0.35978 Eigenvalues --- 0.36033 0.36177 0.36438 0.40935 0.42093 Eigenvalues --- 0.42759 0.43025 0.44302 0.46103 0.46792 Eigenvalues --- 0.46930 0.47218 0.48247 0.49168 0.50550 Eigenvalues --- 0.51042 0.51307 0.51501 0.52587 0.53532 Eigenvalues --- 0.56052 0.56482 0.56954 0.60630 0.60895 Eigenvalues --- 0.64785 0.66895 1.34515 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-2.98422987D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42475 0.57525 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002048 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.24083 0.00000 -0.00000 0.00000 0.00000 3.24083 R3 2.54101 -0.00000 0.00000 -0.00000 -0.00000 2.54101 R4 2.55794 -0.00000 0.00000 -0.00000 -0.00000 2.55794 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60610 -0.00000 -0.00000 0.00000 -0.00000 2.60610 R7 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49689 -0.00000 -0.00000 -0.00000 -0.00000 2.49689 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 0.00000 -0.00000 0.00000 0.00000 2.49263 R11 2.53144 0.00000 0.00000 0.00000 0.00000 2.53144 R12 2.74701 -0.00000 -0.00000 0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 -0.00000 0.00000 -0.00000 2.45495 R14 2.60338 0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R18 2.86524 0.00000 0.00000 -0.00000 0.00000 2.86524 R19 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06492 0.00000 0.00000 -0.00000 0.00000 2.06492 R21 2.96306 0.00000 0.00000 -0.00000 0.00000 2.96306 R22 2.77293 0.00000 -0.00000 0.00000 -0.00000 2.77293 R23 2.79377 0.00000 -0.00000 0.00000 -0.00000 2.79377 R24 2.77556 -0.00000 -0.00000 0.00000 -0.00000 2.77556 R25 2.98648 0.00000 -0.00000 0.00000 0.00000 2.98648 R26 2.54024 -0.00000 -0.00000 0.00000 0.00000 2.54024 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73281 0.00000 0.00000 -0.00000 -0.00000 2.73281 R29 2.54925 0.00000 0.00000 -0.00000 0.00000 2.54925 R30 2.05726 0.00000 0.00000 0.00000 0.00000 2.05726 R31 2.51985 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -2.52081 D56 0.49078 0.00000 -0.00000 0.00000 -0.00000 0.49078 D57 1.19138 0.00000 -0.00000 0.00000 -0.00000 1.19138 D58 -2.08021 0.00000 -0.00000 0.00000 -0.00000 -2.08021 D59 -0.21488 0.00000 -0.00000 0.00000 0.00000 -0.21488 D60 -2.56671 0.00000 -0.00000 0.00000 0.00000 -2.56671 D61 2.31336 0.00000 0.00000 -0.00000 0.00000 2.31336 D62 -0.03848 0.00000 0.00000 -0.00000 0.00000 -0.03848 D63 3.13313 0.00000 0.00000 -0.00000 0.00000 3.13313 D64 -0.20400 0.00000 -0.00000 0.00000 0.00000 -0.20400 D65 -0.02304 0.00000 0.00000 -0.00000 -0.00000 -0.02304 D66 2.92301 0.00000 0.00000 -0.00000 -0.00000 2.92301 D67 -2.84901 -0.00000 -0.00000 0.00000 -0.00000 -2.84901 D68 0.46869 0.00000 -0.00000 0.00000 -0.00000 0.46869 D69 0.48420 -0.00000 -0.00000 0.00000 -0.00000 0.48420 D70 -2.48129 -0.00000 -0.00000 0.00000 -0.00000 -2.48129 D71 -0.25702 0.00000 0.00000 0.00000 0.00000 -0.25702 D72 2.69608 0.00000 0.00000 0.00000 0.00000 2.69608 D73 2.76701 -0.00000 0.00000 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0.00010 D92 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D93 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D94 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D95 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D96 -3.14151 0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00023 0.00000 0.00000 -0.00000 -0.00000 -0.00023 D98 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D99 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 D100 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D101 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 0.00000 -0.00000 -3.14127 D103 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D104 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 -0.00000 0.00000 0.00000 3.14151 D108 -0.00022 -0.00000 -0.00000 0.00000 -0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 -0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.289253D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733004 5.276210 7.319071 2 9 0 -1.124210 7.878429 3.771809 3 9 0 3.834158 9.718470 3.960919 4 8 0 3.139137 5.677425 4.877606 5 1 0 3.376317 5.429708 3.957936 6 7 0 5.318606 7.406521 0.969541 7 7 0 4.495084 6.001971 2.519035 8 7 0 4.997053 7.113094 3.110125 9 7 0 2.016970 7.547540 8.471806 10 7 0 -0.448150 9.374184 15.437712 11 6 0 4.708246 6.228164 1.237131 12 6 0 5.478256 7.936422 2.169354 13 6 0 4.934063 7.260083 4.554956 14 6 0 3.530430 6.987301 5.059258 15 6 0 2.380816 8.044518 4.920499 16 6 0 1.044593 7.520277 4.566456 17 6 0 0.090864 8.347840 4.105460 18 6 0 0.283473 9.778371 4.193806 19 6 0 1.558944 10.217536 4.182591 20 6 0 2.589606 9.395876 4.384311 21 6 0 3.039592 7.615150 6.291357 22 6 0 2.290491 6.927908 7.363243 23 6 0 1.090017 5.482129 8.895552 24 6 0 1.333204 6.743668 9.357344 25 6 0 0.942605 7.293539 10.668629 26 6 0 0.246660 6.522424 11.606427 27 6 0 -0.113161 7.052112 12.832598 28 6 0 0.221094 8.374177 13.142838 29 6 0 0.916058 9.154779 12.215161 30 6 0 1.270751 8.614333 10.991096 31 6 0 -0.149291 8.927528 14.412508 32 1 0 4.413390 5.519014 0.476974 33 1 0 5.925088 8.892312 2.399084 34 1 0 0.837684 6.466693 4.694721 35 1 0 -0.579322 10.398602 4.430598 36 1 0 3.646649 8.420311 6.691225 37 1 0 0.580435 4.667283 9.387228 38 1 0 -0.020218 5.496169 11.383090 39 1 0 -0.652087 6.446653 13.551916 40 1 0 1.174947 10.179356 12.455888 41 1 0 1.809009 9.212615 10.267094 42 1 0 5.278739 8.256698 4.810834 43 1 0 5.595408 6.522601 5.016214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245787 0.000000 3 F 5.951949 5.292157 0.000000 4 O 2.845863 4.923752 4.201597 0.000000 5 H 3.744498 5.126950 4.313132 0.981535 0.000000 6 N 7.596795 7.041681 4.061654 4.797169 4.075632 7 N 5.585352 6.055328 4.040818 2.739850 1.910382 8 N 5.634127 6.204307 2.977274 2.938875 2.485832 9 N 2.562884 5.662726 5.325712 4.204148 5.167984 10 N 9.352174 11.780817 12.254529 11.749490 12.726771 11 C 6.837271 6.570047 4.512791 4.002308 3.132786 12 C 6.900959 6.794394 3.014707 4.231924 3.728377 13 C 4.671494 6.139898 2.757959 2.414678 2.476546 14 C 3.356386 4.910938 2.959371 1.379088 1.913834 15 C 3.719722 3.692192 2.415598 2.485965 2.958848 16 C 3.617545 2.337401 3.602832 2.807139 3.190252 17 C 4.739074 1.344647 3.988955 4.125444 4.396755 18 C 5.669028 2.401965 3.558818 5.043824 5.341553 19 C 5.855297 3.583222 2.339830 4.857228 5.126072 20 C 5.130130 4.058354 1.353602 3.791069 4.065858 21 C 2.869496 4.873878 3.238245 2.400704 3.214716 22 C 1.743802 5.045995 4.663256 2.909003 3.875531 23 C 1.714972 6.074355 7.058859 4.514524 5.441505 24 C 2.543192 6.206832 6.650235 4.946344 5.920676 25 C 3.989221 7.223569 7.696410 6.400978 7.377684 26 C 4.705708 8.068412 9.029875 7.372753 8.335958 27 C 6.079567 9.154393 10.069632 8.703397 9.673070 28 C 6.767535 9.480073 9.958362 9.170687 10.148288 29 C 6.299396 8.779633 8.773002 8.418657 9.386735 30 C 4.984026 7.641695 7.563965 7.034988 8.002537 31 C 8.197073 10.736646 11.212902 10.596759 11.574228 32 H 7.352395 6.862054 5.487150 4.584144 3.633262 33 H 7.406486 7.252927 2.737491 4.923423 4.573389 34 H 3.017625 2.587236 4.482340 2.439893 2.839516 35 H 6.318942 2.661237 4.490210 6.026298 6.368705 36 H 3.733844 5.619406 3.029018 3.327192 4.060500 37 H 2.444684 6.689558 8.096050 5.282427 6.154304 38 H 4.431526 8.051432 9.368707 7.234342 8.165402 39 H 6.775467 9.895624 11.082346 9.497829 10.454983 40 H 7.123143 9.273275 8.913379 9.030825 9.981001 41 H 4.918526 7.250693 6.642662 6.581291 7.521457 42 H 5.267522 6.497724 2.223948 3.351866 3.512623 43 H 4.666348 6.967071 3.798582 2.601307 2.690489 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197845 6.630634 6.149574 0.000000 10 N 15.698890 14.237261 13.664998 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830979 15.431862 12 C 1.321300 2.197955 1.339581 7.200878 14.602698 13 C 3.608950 2.433212 1.453655 4.892216 12.323637 14 C 4.483202 2.890357 2.442524 3.774906 11.368317 15 C 4.964646 3.795939 3.315072 3.604324 10.971911 16 C 5.587300 4.289879 4.231859 4.024676 11.128768 17 C 6.168415 5.236124 5.156159 4.838940 11.391394 18 C 6.432271 5.899467 5.522309 5.126685 11.274931 19 C 5.688633 5.399937 4.754822 5.073069 11.463744 20 C 4.802669 4.316097 3.553934 4.522375 11.463250 21 C 5.793026 4.353299 3.768813 2.409291 9.945570 22 C 7.090696 5.402215 5.044679 1.299104 8.870258 23 C 9.187268 7.247391 7.169111 2.303199 7.766203 24 C 9.310104 7.570341 7.251759 1.377652 6.860300 25 C 10.641167 8.983547 8.579166 2.458619 5.385856 26 C 11.817343 10.044932 9.752040 3.743088 4.826390 27 C 13.052272 11.344968 10.983829 4.878465 3.505832 28 C 13.232918 11.694423 11.182819 5.072183 2.591207 29 C 12.202573 10.805761 10.184531 4.219944 3.506286 30 C 10.875454 9.433799 8.845833 2.835792 4.827462 31 C 14.591940 13.099000 12.550733 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589242 16.196314 33 H 2.149183 3.226976 2.128954 7.345730 14.520888 34 H 5.902449 4.280905 4.497680 4.101867 11.203514 35 H 7.464383 6.980976 6.605616 5.585753 11.055460 36 H 6.046559 4.896466 4.044340 2.566719 9.704550 37 H 10.040475 8.017352 8.055466 3.346268 7.734421 38 H 11.857255 9.960686 9.809660 4.102906 5.626907 39 H 13.960182 12.182593 11.890666 5.843230 3.488303 40 H 12.521769 11.278958 10.552429 4.848543 3.489129 41 H 10.100679 8.806568 8.111339 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954266 12.123389 43 H 4.151324 2.778069 2.083239 5.079059 12.379974 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070896 3.611981 1.516217 0.000000 15 C 4.720516 4.144228 2.695928 1.567984 0.000000 16 C 5.116279 5.057336 3.898180 2.589653 1.478400 17 C 5.834428 5.739492 4.984159 3.819870 2.449525 18 C 6.397227 5.871708 5.300961 4.368273 2.816590 19 C 5.874430 4.961614 4.502956 3.884549 2.437619 20 C 4.942447 3.921778 3.176037 2.672440 1.468761 21 C 5.500303 4.800127 2.594260 1.467374 1.580378 22 C 6.623022 6.177009 3.871083 2.617121 2.687373 23 C 8.502915 8.397735 6.064535 4.789396 4.902351 24 C 8.808775 8.382800 6.024599 4.833291 4.740812 25 C 10.211181 9.655212 7.301359 6.185116 5.972723 26 C 11.292238 10.882433 8.499361 7.339256 7.181436 27 C 12.584900 12.072727 9.697272 8.585149 8.355005 28 C 12.902936 12.175662 9.859259 8.844173 8.507640 29 C 11.977600 11.100283 8.855110 7.920849 7.522652 30 C 10.613671 9.797235 7.528462 6.552869 6.197507 31 C 14.299398 13.510974 11.215712 10.236607 9.863032 32 H 1.080589 3.137188 4.464567 4.892117 5.500403 33 H 3.150956 1.079889 2.879946 4.054624 4.431496 34 H 5.195486 5.483840 4.174844 2.766731 2.218504 35 H 7.453131 6.918801 6.345328 5.377941 3.813677 36 H 5.973244 4.902679 2.750856 2.174935 2.208851 37 H 9.268185 9.315237 7.001967 5.728550 5.882070 38 H 11.217606 11.003682 8.618568 7.404150 7.350111 39 H 13.432603 13.013964 10.621301 9.482141 9.287251 40 H 12.407926 11.373743 9.223765 8.393310 7.924251 41 H 9.942472 8.981394 6.797563 5.919195 5.502498 42 H 4.148706 2.668296 1.085134 2.174779 2.907749 43 H 3.892969 3.180759 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446140 0.000000 19 C 2.772565 2.378438 1.349006 0.000000 20 C 2.436824 2.723940 2.345387 1.333446 0.000000 21 C 2.638997 3.742990 4.083557 3.662189 2.647697 22 C 3.118522 4.179439 4.711538 4.633936 3.879997 23 C 4.785100 5.670590 6.419862 6.697460 6.157717 24 C 4.861998 5.630192 6.080583 6.236729 5.774410 25 C 6.107235 6.701656 6.966504 7.141311 6.828256 26 C 7.154970 7.721458 8.096265 8.395790 8.118194 27 C 8.359945 8.825162 9.067444 9.361542 9.174516 28 C 8.658038 9.038354 9.058743 9.245206 9.130471 29 C 7.822455 8.191419 8.070388 8.128034 8.011311 30 C 6.521051 6.991076 6.966553 7.000647 6.782315 31 C 10.017508 10.326130 10.263192 10.451478 10.406039 32 H 5.663718 6.312875 7.000941 6.629899 5.798580 33 H 5.513548 6.102978 5.986146 4.899013 3.914096 34 H 1.081342 2.108004 3.394889 3.853740 3.427200 35 H 3.307615 2.181855 1.088657 2.160202 3.324110 36 H 3.477844 4.397162 4.403678 3.725826 2.718625 37 H 5.620930 6.456256 7.292670 7.671442 7.171160 38 H 7.190086 7.817178 8.373488 8.753985 8.426257 39 H 9.207056 9.664472 9.977467 10.338881 10.161273 40 H 8.326514 8.617386 8.319707 8.282292 8.231978 41 H 5.995466 6.454889 6.287461 6.171999 5.937175 42 H 4.304651 5.236401 5.258221 4.251641 2.951455 43 H 4.680550 5.870346 6.284349 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447338 6.306966 5.211372 4.269112 2.794650 29 C 6.478526 5.512634 4.953627 3.762258 2.420057 30 C 5.120030 4.128586 3.772886 2.484439 1.398628 31 C 8.822948 7.722899 6.621440 5.702782 4.228332 32 H 6.331521 7.342505 9.050891 9.478834 10.911696 33 H 5.010691 6.458487 8.786999 8.609266 9.786040 34 H 2.952388 3.073170 4.322039 4.697053 6.031771 35 H 4.930169 5.374193 6.847935 6.425661 7.132370 36 H 1.084756 2.125568 4.475303 3.907857 4.939757 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228584 6.869501 5.064282 4.650165 3.402000 40 H 6.932063 6.144216 5.894671 4.629253 3.402384 41 H 4.457882 3.726132 4.039134 2.673899 2.143534 42 H 2.759948 4.148505 6.475225 6.207033 7.351427 43 H 3.058079 4.073732 6.035760 6.087747 7.361570 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397462 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433683 2.452539 3.717616 32 H 11.926156 13.247698 13.643731 12.776351 11.401927 33 H 11.074118 12.194466 12.175067 11.023367 9.775623 34 H 6.937153 8.214126 8.682704 7.986799 6.666652 35 H 8.197531 9.055932 8.980093 8.023881 7.046028 36 H 6.270654 7.329707 7.304783 6.205597 4.916444 37 H 2.911666 4.247242 5.289120 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631895 9.740242 9.747608 8.640809 7.374789 43 H 8.487639 9.693503 9.917338 8.980507 7.666630 31 32 33 34 35 31 C 0.000000 32 H 15.054406 0.000000 33 H 13.461860 4.166399 0.000000 34 H 10.072994 5.610094 6.085660 0.000000 35 H 10.098887 8.023010 6.978776 4.187789 0.000000 36 H 8.618854 6.900893 4.882269 3.961431 5.184872 37 H 6.628396 9.737023 9.759628 5.032263 7.665587 38 H 4.579111 11.772883 11.295699 6.812650 8.525467 39 H 2.673605 14.052533 13.176727 8.981632 9.940907 40 H 2.673769 13.255214 11.196412 8.610071 8.217713 41 H 4.593547 10.782946 8.885397 6.287678 6.416803 42 H 11.050143 5.198662 2.576492 4.789631 6.248936 43 H 11.272781 4.796774 3.545925 4.768901 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634012 2.243057 0.000000 39 H 8.333278 4.693602 2.450813 0.000000 40 H 6.514207 6.336645 4.950915 4.297953 0.000000 41 H 4.097743 4.789948 4.289929 4.949505 2.475368 42 H 2.495267 7.476719 8.882230 10.717157 8.887327 43 H 3.194469 6.906368 8.551370 10.578051 9.394738 41 42 43 41 H 0.000000 42 H 6.536327 0.000000 43 H 7.010330 1.774698 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): 0.3202118 0.0637647 0.0616382 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 2859.4097083057 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000025 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 607. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2506 806. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 437. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2333 1819. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000001011 0.000000080 -0.000000503 2 9 0.000000567 0.000001897 -0.000000484 3 9 0.000001377 -0.000000098 0.000000652 4 8 -0.000000422 0.000000017 -0.000000254 5 1 -0.000000400 0.000000048 -0.000000198 6 7 0.000000906 -0.000000127 0.000000414 7 7 0.000000054 -0.000000108 0.000000082 8 7 0.000000460 -0.000000424 0.000000363 9 7 -0.000000280 -0.000000239 -0.000000022 10 7 -0.000000642 -0.000000582 -0.000000094 11 6 0.000000332 0.000000044 0.000000180 12 6 0.000000877 -0.000000428 0.000000630 13 6 0.000000187 -0.000000637 0.000000381 14 6 0.000000013 -0.000000216 0.000000136 15 6 0.000000517 0.000000262 0.000000116 16 6 0.000000340 0.000000903 -0.000000181 17 6 0.000000832 0.000001368 -0.000000165 18 6 0.000001343 0.000001296 0.000000103 19 6 0.000001398 0.000000829 0.000000391 20 6 0.000001118 0.000000246 0.000000459 21 6 0.000000157 -0.000000211 0.000000103 22 6 -0.000000354 -0.000000150 -0.000000103 23 6 -0.000001128 0.000000067 -0.000000587 24 6 -0.000000753 -0.000000117 -0.000000293 25 6 -0.000000715 -0.000000209 -0.000000246 26 6 -0.000001176 -0.000000110 -0.000000528 27 6 -0.000001154 -0.000000172 -0.000000438 28 6 -0.000000689 -0.000000411 -0.000000148 29 6 -0.000000237 -0.000000501 0.000000130 30 6 -0.000000245 -0.000000461 0.000000047 31 6 -0.000000658 -0.000000505 -0.000000146 32 1 0.000000200 0.000000326 -0.000000037 33 1 0.000001248 -0.000000659 0.000000852 34 1 -0.000000092 0.000000968 -0.000000437 35 1 0.000001542 0.000001565 0.000000097 36 1 0.000000370 -0.000000559 0.000000410 37 1 -0.000001569 0.000000156 -0.000000809 38 1 -0.000001565 0.000000027 -0.000000751 39 1 -0.000001528 -0.000000125 -0.000000677 40 1 0.000000158 -0.000000672 0.000000336 41 1 0.000000122 -0.000000494 0.000000249 42 1 0.000000609 -0.000000855 0.000000626 43 1 -0.000000111 -0.000001032 0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001897 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000084 RMS 0.000000014 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 39 106 109 111 116 117 118 124 138 DE= 9.55D-12 DEPred=-1.29D-11 R=-7.41D-01 Trust test=-7.41D-01 RLast= 7.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00072 0.00210 0.00292 0.00371 0.00805 Eigenvalues --- 0.01049 0.01282 0.01481 0.01655 0.01826 Eigenvalues --- 0.01878 0.01921 0.02007 0.02012 0.02060 Eigenvalues --- 0.02121 0.02163 0.02170 0.02195 0.02207 Eigenvalues --- 0.02233 0.02237 0.02290 0.02336 0.02410 Eigenvalues --- 0.02512 0.02534 0.02587 0.02725 0.02825 Eigenvalues --- 0.02869 0.03432 0.03700 0.03941 0.05517 Eigenvalues --- 0.05574 0.05742 0.06281 0.06736 0.07044 Eigenvalues --- 0.07312 0.07900 0.09145 0.09786 0.12266 Eigenvalues --- 0.13015 0.14179 0.15100 0.15788 0.15854 Eigenvalues --- 0.15944 0.15960 0.16002 0.16015 0.16129 Eigenvalues --- 0.16392 0.17437 0.19711 0.20606 0.20973 Eigenvalues --- 0.21950 0.22270 0.22664 0.22974 0.23809 Eigenvalues --- 0.24052 0.24238 0.24335 0.24466 0.24992 Eigenvalues --- 0.25196 0.25648 0.25970 0.26717 0.28239 Eigenvalues --- 0.28808 0.29811 0.30522 0.31849 0.32204 Eigenvalues --- 0.32922 0.33873 0.34371 0.35003 0.35155 Eigenvalues --- 0.35182 0.35379 0.35392 0.35420 0.35481 Eigenvalues --- 0.35538 0.35593 0.35752 0.35932 0.35974 Eigenvalues --- 0.36037 0.36162 0.36372 0.40889 0.42034 Eigenvalues --- 0.42760 0.43043 0.43769 0.46109 0.46684 Eigenvalues --- 0.46921 0.47248 0.48230 0.49214 0.50385 Eigenvalues --- 0.51166 0.51343 0.51562 0.52783 0.53523 Eigenvalues --- 0.55776 0.56425 0.57005 0.60359 0.60936 Eigenvalues --- 0.64759 0.66793 1.32357 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-2.00193671D-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: 0.76906 0.23094 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000470 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 -0.00000 0.00000 3.29531 R2 3.24083 -0.00000 -0.00000 -0.00000 -0.00000 3.24083 R3 2.54101 0.00000 0.00000 0.00000 0.00000 2.54101 R4 2.55794 0.00000 0.00000 0.00000 0.00000 2.55794 R5 1.85483 -0.00000 -0.00000 0.00000 -0.00000 1.85483 R6 2.60610 0.00000 0.00000 -0.00000 -0.00000 2.60610 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56053 -0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 0.00000 -0.00000 2.49263 R11 2.53144 -0.00000 -0.00000 0.00000 -0.00000 2.53144 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60338 -0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 -0.00000 -0.00000 -0.00000 2.86524 R19 2.05061 0.00000 -0.00000 0.00000 0.00000 2.05061 R20 2.06492 0.00000 -0.00000 0.00000 0.00000 2.06492 R21 2.96306 -0.00000 -0.00000 0.00000 0.00000 2.96306 R22 2.77293 -0.00000 0.00000 -0.00000 -0.00000 2.77293 R23 2.79377 -0.00000 0.00000 -0.00000 -0.00000 2.79377 R24 2.77556 0.00000 0.00000 -0.00000 -0.00000 2.77556 R25 2.98648 -0.00000 -0.00000 0.00000 0.00000 2.98648 R26 2.54024 -0.00000 -0.00000 -0.00000 -0.00000 2.54024 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73281 0.00000 0.00000 -0.00000 -0.00000 2.73281 R29 2.54925 -0.00000 -0.00000 0.00000 0.00000 2.54925 R30 2.05726 -0.00000 -0.00000 0.00000 -0.00000 2.05726 R31 2.51985 0.00000 -0.00000 0.00000 0.00000 2.51985 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 -0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 -0.00000 0.00000 0.00000 2.04781 R41 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R44 2.70927 -0.00000 -0.00000 -0.00000 -0.00000 2.70927 R45 2.61590 0.00000 -0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 -0.00000 0.00000 0.00000 2.04566 A1 1.55364 -0.00000 -0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79678 -0.00000 -0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 0.00000 -0.00000 -0.00000 1.79616 A5 1.90786 0.00000 0.00000 -0.00000 0.00000 1.90786 A6 2.09492 -0.00000 -0.00000 0.00000 -0.00000 2.09492 A7 2.28028 0.00000 0.00000 -0.00000 0.00000 2.28028 A8 1.95486 0.00000 -0.00000 0.00000 0.00000 1.95486 A9 1.99789 0.00000 -0.00000 0.00000 0.00000 1.99789 A10 2.15941 -0.00000 -0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92604 0.00000 -0.00000 0.00000 0.00000 1.92604 A13 2.21201 -0.00000 0.00000 -0.00000 0.00000 2.21201 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93105 -0.00000 0.00000 0.00000 0.00000 1.93105 A16 1.88965 0.00000 0.00000 -0.00000 0.00000 1.88965 A17 1.90190 -0.00000 -0.00000 -0.00000 -0.00000 1.90190 A18 1.96151 0.00000 0.00000 0.00000 0.00000 1.96151 A19 1.87389 0.00000 0.00000 0.00000 0.00000 1.87389 A20 1.90506 -0.00000 -0.00000 -0.00000 -0.00000 1.90506 A21 1.97114 -0.00000 0.00000 0.00000 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-0.00000 3.04230 D55 -2.52081 0.00000 0.00000 -0.00000 -0.00000 -2.52081 D56 0.49078 -0.00000 0.00000 -0.00000 -0.00000 0.49078 D57 1.19138 0.00000 0.00000 -0.00000 -0.00000 1.19138 D58 -2.08021 -0.00000 0.00000 -0.00000 -0.00000 -2.08021 D59 -0.21488 -0.00000 -0.00000 -0.00000 -0.00000 -0.21488 D60 -2.56671 -0.00000 -0.00000 0.00000 -0.00000 -2.56671 D61 2.31336 -0.00000 -0.00000 -0.00000 -0.00000 2.31336 D62 -0.03848 -0.00000 -0.00000 -0.00000 -0.00000 -0.03848 D63 3.13313 -0.00000 -0.00000 -0.00000 -0.00000 3.13313 D64 -0.20400 -0.00000 -0.00000 -0.00000 -0.00000 -0.20400 D65 -0.02304 0.00000 0.00000 0.00000 0.00000 -0.02304 D66 2.92301 0.00000 0.00000 0.00000 0.00000 2.92301 D67 -2.84901 -0.00000 0.00000 -0.00000 -0.00000 -2.84901 D68 0.46869 0.00000 0.00000 -0.00000 -0.00000 0.46869 D69 0.48420 0.00000 0.00000 -0.00000 -0.00000 0.48420 D70 -2.48129 0.00000 0.00000 -0.00000 -0.00000 -2.48129 D71 -0.25702 0.00000 -0.00000 0.00000 0.00000 -0.25702 D72 2.69608 0.00000 -0.00000 0.00000 0.00000 2.69608 D73 2.76701 -0.00000 0.00000 -0.00000 -0.00000 2.76701 D74 -0.24008 -0.00000 0.00000 -0.00000 -0.00000 -0.24008 D75 -0.09113 0.00000 0.00000 0.00000 0.00001 -0.09112 D76 3.02336 0.00000 0.00000 0.00000 0.00000 3.02337 D77 1.24785 -0.00000 0.00000 0.00000 0.00000 1.24786 D78 -1.92084 0.00000 0.00000 0.00000 0.00000 -1.92084 D79 -2.68773 -0.00000 0.00000 0.00000 0.00000 -2.68773 D80 0.42676 -0.00000 0.00000 0.00000 0.00000 0.42676 D81 0.00534 -0.00000 -0.00000 -0.00000 -0.00000 0.00534 D82 -3.13558 -0.00000 0.00000 -0.00000 0.00000 -3.13558 D83 3.13998 -0.00000 -0.00000 -0.00000 -0.00000 3.13998 D84 -0.00094 -0.00000 -0.00000 0.00000 -0.00000 -0.00094 D85 3.14124 -0.00000 -0.00001 -0.00000 -0.00001 3.14123 D86 -0.00037 -0.00000 -0.00001 -0.00000 -0.00001 -0.00037 D87 -0.00106 -0.00000 -0.00001 -0.00000 -0.00001 -0.00107 D88 3.14052 -0.00000 -0.00001 -0.00000 -0.00001 3.14051 D89 -3.14150 0.00000 -0.00000 -0.00000 -0.00000 -3.14150 D90 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D91 0.00010 0.00000 -0.00000 -0.00000 -0.00000 0.00010 D92 -3.14133 -0.00000 -0.00000 -0.00000 -0.00000 -3.14133 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D95 0.00014 0.00000 0.00000 -0.00000 0.00000 0.00014 D96 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D98 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D99 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D100 -0.00026 -0.00000 0.00000 -0.00000 0.00000 -0.00026 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14127 0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D104 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D105 0.00013 0.00000 -0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 -0.00000 -0.00000 0.00000 0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 0.00000 -0.00000 3.14148 D112 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 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 0.000005 0.000004 NO Predicted change in Energy=-7.993428D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733013 5.276207 7.319074 2 9 0 -1.124211 7.878428 3.771815 3 9 0 3.834157 9.718470 3.960919 4 8 0 3.139138 5.677424 4.877605 5 1 0 3.376318 5.429707 3.957935 6 7 0 5.318602 7.406523 0.969539 7 7 0 4.495082 6.001972 2.519034 8 7 0 4.997052 7.113095 3.110123 9 7 0 2.016970 7.547540 8.471805 10 7 0 -0.448156 9.374187 15.437708 11 6 0 4.708243 6.228166 1.237129 12 6 0 5.478254 7.936423 2.169352 13 6 0 4.934064 7.260083 4.554955 14 6 0 3.530431 6.987301 5.059257 15 6 0 2.380817 8.044517 4.920500 16 6 0 1.044594 7.520276 4.566459 17 6 0 0.090864 8.347839 4.105465 18 6 0 0.283473 9.778370 4.193810 19 6 0 1.558943 10.217536 4.182594 20 6 0 2.589606 9.395876 4.384313 21 6 0 3.039594 7.615149 6.291358 22 6 0 2.290494 6.927906 7.363244 23 6 0 1.090025 5.482126 8.895555 24 6 0 1.333207 6.743667 9.357344 25 6 0 0.942606 7.293539 10.668628 26 6 0 0.246654 6.522426 11.606423 27 6 0 -0.113169 7.052115 12.832594 28 6 0 0.221091 8.374179 13.142835 29 6 0 0.916061 9.154778 12.215161 30 6 0 1.270756 8.614332 10.991097 31 6 0 -0.149296 8.927531 14.412505 32 1 0 4.413385 5.519017 0.476972 33 1 0 5.925087 8.892313 2.399082 34 1 0 0.837685 6.466693 4.694725 35 1 0 -0.579322 10.398601 4.430603 36 1 0 3.646652 8.420309 6.691225 37 1 0 0.580446 4.667279 9.387232 38 1 0 -0.020229 5.496173 11.383085 39 1 0 -0.652100 6.446658 13.551910 40 1 0 1.174953 10.179354 12.455890 41 1 0 1.809018 9.212612 10.267097 42 1 0 5.278739 8.256698 4.810833 43 1 0 5.595409 6.522601 5.016211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245791 0.000000 3 F 5.951950 5.292157 0.000000 4 O 2.845863 4.923752 4.201597 0.000000 5 H 3.744499 5.126951 4.313133 0.981535 0.000000 6 N 7.596795 7.041682 4.061654 4.797168 4.075632 7 N 5.585351 6.055328 4.040818 2.739849 1.910381 8 N 5.634126 6.204307 2.977274 2.938875 2.485832 9 N 2.562884 5.662721 5.325711 4.204149 5.167985 10 N 9.352174 11.780807 12.254527 11.749490 12.726772 11 C 6.837271 6.570046 4.512791 4.002308 3.132785 12 C 6.900959 6.794395 3.014708 4.231924 3.728377 13 C 4.671493 6.139898 2.757959 2.414678 2.476546 14 C 3.356386 4.910938 2.959372 1.379088 1.913834 15 C 3.719724 3.692192 2.415597 2.485965 2.958849 16 C 3.617548 2.337401 3.602832 2.807139 3.190253 17 C 4.739078 1.344647 3.988955 4.125444 4.396756 18 C 5.669032 2.401965 3.558818 5.043824 5.341553 19 C 5.855300 3.583222 2.339830 4.857228 5.126073 20 C 5.130132 4.058354 1.353602 3.791069 4.065859 21 C 2.869496 4.873878 3.238245 2.400704 3.214716 22 C 1.743802 5.045994 4.663255 2.909003 3.875531 23 C 1.714972 6.074356 7.058860 4.514524 5.441505 24 C 2.543193 6.206828 6.650234 4.946345 5.920677 25 C 3.989221 7.223562 7.696409 6.400979 7.377684 26 C 4.705708 8.068401 9.029873 7.372753 8.335959 27 C 6.079567 9.154382 10.069630 8.703397 9.673071 28 C 6.767535 9.480064 9.958361 9.170688 10.148289 29 C 6.299396 8.779628 8.773001 8.418657 9.386735 30 C 4.984026 7.641692 7.563964 7.034989 8.002537 31 C 8.197073 10.736636 11.212900 10.596759 11.574228 32 H 7.352395 6.862054 5.487149 4.584143 3.633261 33 H 7.406485 7.252928 2.737491 4.923423 4.573389 34 H 3.017628 2.587236 4.482340 2.439893 2.839516 35 H 6.318946 2.661237 4.490209 6.026298 6.368705 36 H 3.733844 5.619406 3.029018 3.327192 4.060500 37 H 2.444684 6.689561 8.096050 5.282427 6.154304 38 H 4.431526 8.051419 9.368705 7.234343 8.165403 39 H 6.775467 9.895610 11.082344 9.497829 10.454984 40 H 7.123143 9.273272 8.913378 9.030825 9.981002 41 H 4.918526 7.250694 6.642661 6.581291 7.521457 42 H 5.267521 6.497723 2.223948 3.351865 3.512623 43 H 4.666345 6.967071 3.798583 2.601307 2.690489 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197844 6.630634 6.149575 0.000000 10 N 15.698889 14.237261 13.664999 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830979 15.431861 12 C 1.321300 2.197955 1.339581 7.200878 14.602698 13 C 3.608950 2.433212 1.453655 4.892217 12.323638 14 C 4.483202 2.890356 2.442524 3.774906 11.368317 15 C 4.964646 3.795938 3.315072 3.604322 10.971909 16 C 5.587300 4.289879 4.231860 4.024672 11.128762 17 C 6.168415 5.236123 5.156159 4.838935 11.391386 18 C 6.432271 5.899466 5.522309 5.126682 11.274924 19 C 5.688633 5.399936 4.754822 5.073066 11.463738 20 C 4.802668 4.316096 3.553934 4.522373 11.463247 21 C 5.793026 4.353299 3.768813 2.409291 9.945570 22 C 7.090696 5.402215 5.044679 1.299104 8.870258 23 C 9.187268 7.247391 7.169110 2.303199 7.766203 24 C 9.310104 7.570341 7.251760 1.377652 6.860300 25 C 10.641167 8.983547 8.579167 2.458619 5.385856 26 C 11.817343 10.044932 9.752041 3.743088 4.826390 27 C 13.052272 11.344968 10.983830 4.878465 3.505831 28 C 13.232918 11.694423 11.182820 5.072183 2.591206 29 C 12.202573 10.805760 10.184531 4.219944 3.506286 30 C 10.875454 9.433799 8.845833 2.835792 4.827462 31 C 14.591940 13.099000 12.550734 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589241 16.196313 33 H 2.149183 3.226976 2.128954 7.345730 14.520889 34 H 5.902449 4.280905 4.497681 4.101863 11.203509 35 H 7.464382 6.980975 6.605616 5.585750 11.055451 36 H 6.046559 4.896465 4.044340 2.566720 9.704551 37 H 10.040475 8.017352 8.055465 3.346268 7.734421 38 H 11.857255 9.960686 9.809661 4.102906 5.626907 39 H 13.960181 12.182593 11.890667 5.843230 3.488303 40 H 12.521768 11.278958 10.552429 4.848543 3.489129 41 H 10.100679 8.806567 8.111338 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954267 12.123391 43 H 4.151324 2.778069 2.083239 5.079061 12.379977 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070895 3.611981 1.516217 0.000000 15 C 4.720515 4.144228 2.695928 1.567984 0.000000 16 C 5.116279 5.057336 3.898180 2.589653 1.478400 17 C 5.834428 5.739492 4.984158 3.819870 2.449524 18 C 6.397226 5.871708 5.300961 4.368273 2.816589 19 C 5.874429 4.961614 4.502956 3.884549 2.437620 20 C 4.942446 3.921778 3.176037 2.672440 1.468761 21 C 5.500303 4.800127 2.594259 1.467374 1.580378 22 C 6.623022 6.177009 3.871083 2.617121 2.687373 23 C 8.502915 8.397735 6.064534 4.789396 4.902352 24 C 8.808774 8.382800 6.024600 4.833291 4.740811 25 C 10.211181 9.655212 7.301360 6.185116 5.972721 26 C 11.292237 10.882434 8.499362 7.339257 7.181433 27 C 12.584900 12.072728 9.697274 8.585149 8.355002 28 C 12.902935 12.175662 9.859261 8.844173 8.507637 29 C 11.977599 11.100283 8.855110 7.920849 7.522650 30 C 10.613670 9.797235 7.528463 6.552869 6.197506 31 C 14.299398 13.510974 11.215713 10.236607 9.863029 32 H 1.080589 3.137188 4.464567 4.892117 5.500403 33 H 3.150956 1.079889 2.879946 4.054624 4.431496 34 H 5.195486 5.483840 4.174844 2.766731 2.218504 35 H 7.453130 6.918801 6.345328 5.377941 3.813677 36 H 5.973243 4.902678 2.750856 2.174934 2.208852 37 H 9.268185 9.315236 7.001966 5.728549 5.882071 38 H 11.217606 11.003682 8.618570 7.404151 7.350108 39 H 13.432603 13.013964 10.621303 9.482141 9.287247 40 H 12.407926 11.373742 9.223765 8.393310 7.924250 41 H 9.942471 8.981393 6.797562 5.919194 5.502499 42 H 4.148706 2.668296 1.085134 2.174779 2.907748 43 H 3.892970 3.180759 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446140 0.000000 19 C 2.772565 2.378439 1.349006 0.000000 20 C 2.436824 2.723939 2.345387 1.333447 0.000000 21 C 2.638996 3.742990 4.083557 3.662189 2.647697 22 C 3.118521 4.179439 4.711538 4.633936 3.879996 23 C 4.785100 5.670590 6.419863 6.697461 6.157718 24 C 4.861995 5.630189 6.080580 6.236728 5.774409 25 C 6.107231 6.701651 6.966499 7.141307 6.828254 26 C 7.154964 7.721450 8.096256 8.395784 8.118191 27 C 8.359938 8.825153 9.067435 9.361536 9.174512 28 C 8.658033 9.038347 9.058736 9.245201 9.130468 29 C 7.822452 8.191415 8.070385 8.128031 8.011309 30 C 6.521049 6.991073 6.966551 7.000646 6.782314 31 C 10.017502 10.326122 10.263184 10.451473 10.406035 32 H 5.663718 6.312874 7.000939 6.629898 5.798579 33 H 5.513549 6.102979 5.986147 4.899014 3.914097 34 H 1.081342 2.108004 3.394890 3.853740 3.427200 35 H 3.307615 2.181855 1.088657 2.160202 3.324110 36 H 3.477844 4.397162 4.403679 3.725826 2.718625 37 H 5.620931 6.456259 7.292673 7.671444 7.171161 38 H 7.190079 7.817167 8.373478 8.753978 8.426253 39 H 9.207048 9.664461 9.977456 10.338874 10.161268 40 H 8.326512 8.617384 8.319705 8.282291 8.231977 41 H 5.995466 6.454889 6.287463 6.172000 5.937175 42 H 4.304651 5.236401 5.258221 4.251641 2.951455 43 H 4.680550 5.870346 6.284349 5.535388 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447338 6.306966 5.211373 4.269112 2.794650 29 C 6.478526 5.512633 4.953627 3.762258 2.420057 30 C 5.120030 4.128586 3.772886 2.484439 1.398628 31 C 8.822947 7.722898 6.621440 5.702782 4.228332 32 H 6.331520 7.342504 9.050891 9.478833 10.911695 33 H 5.010691 6.458487 8.786999 8.609266 9.786040 34 H 2.952388 3.073169 4.322039 4.697050 6.031767 35 H 4.930170 5.374193 6.847937 6.425659 7.132365 36 H 1.084756 2.125568 4.475302 3.907858 4.939758 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228584 6.869501 5.064283 4.650165 3.402000 40 H 6.932063 6.144216 5.894671 4.629253 3.402384 41 H 4.457881 3.726132 4.039134 2.673899 2.143534 42 H 2.759947 4.148505 6.475224 6.207033 7.351428 43 H 3.058079 4.073732 6.035759 6.087748 7.361572 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433683 2.452539 3.717616 32 H 11.926155 13.247697 13.643730 12.776350 11.401926 33 H 11.074118 12.194467 12.175067 11.023368 9.775623 34 H 6.937147 8.214120 8.682699 7.986796 6.666649 35 H 8.197522 9.055922 8.980086 8.023877 7.046027 36 H 6.270656 7.329708 7.304784 6.205597 4.916445 37 H 2.911666 4.247242 5.289121 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631896 9.740244 9.747609 8.640810 7.374789 43 H 8.487643 9.693508 9.917342 8.980509 7.666631 31 32 33 34 35 31 C 0.000000 32 H 15.054405 0.000000 33 H 13.461861 4.166399 0.000000 34 H 10.072989 5.610094 6.085661 0.000000 35 H 10.098878 8.023009 6.978777 4.187789 0.000000 36 H 8.618854 6.900893 4.882269 3.961430 5.184873 37 H 6.628396 9.737022 9.759628 5.032264 7.665591 38 H 4.579111 11.772882 11.295701 6.812642 8.525456 39 H 2.673605 14.052532 13.176728 8.981625 9.940894 40 H 2.673769 13.255213 11.196412 8.610069 8.217711 41 H 4.593547 10.782945 8.885396 6.287678 6.416806 42 H 11.050144 5.198662 2.576492 4.789631 6.248936 43 H 11.272784 4.796775 3.545925 4.768901 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634014 2.243057 0.000000 39 H 8.333280 4.693602 2.450813 0.000000 40 H 6.514207 6.336645 4.950915 4.297953 0.000000 41 H 4.097743 4.789948 4.289929 4.949505 2.475368 42 H 2.495266 7.476718 8.882233 10.717160 8.887326 43 H 3.194468 6.906366 8.551376 10.578057 9.394738 41 42 43 41 H 0.000000 42 H 6.536326 0.000000 43 H 7.010329 1.774698 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): 0.3202119 0.0637648 0.0616383 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 2859.4097975473 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000008 -0.000005 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2453 1688. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1925 1840. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 A.U. after 2 cycles NFock= 2 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 -0.000001041 0.000000081 -0.000000530 2 9 0.000000637 0.000001919 -0.000000474 3 9 0.000001431 -0.000000083 0.000000649 4 8 -0.000000438 -0.000000014 -0.000000200 5 1 -0.000000401 0.000000074 -0.000000228 6 7 0.000000900 -0.000000126 0.000000433 7 7 0.000000083 -0.000000058 0.000000079 8 7 0.000000390 -0.000000426 0.000000338 9 7 -0.000000232 -0.000000254 0.000000037 10 7 -0.000000640 -0.000000572 -0.000000065 11 6 0.000000359 0.000000007 0.000000173 12 6 0.000000879 -0.000000428 0.000000655 13 6 0.000000247 -0.000000685 0.000000362 14 6 0.000000086 -0.000000158 0.000000109 15 6 0.000000490 0.000000174 0.000000180 16 6 0.000000321 0.000000915 -0.000000206 17 6 0.000000771 0.000001414 -0.000000212 18 6 0.000001315 0.000001286 0.000000129 19 6 0.000001389 0.000000727 0.000000390 20 6 0.000001090 0.000000335 0.000000441 21 6 0.000000118 -0.000000223 0.000000103 22 6 -0.000000343 -0.000000133 -0.000000102 23 6 -0.000001192 0.000000079 -0.000000572 24 6 -0.000000711 -0.000000135 -0.000000307 25 6 -0.000000724 -0.000000233 -0.000000257 26 6 -0.000001155 -0.000000125 -0.000000518 27 6 -0.000001151 -0.000000275 -0.000000472 28 6 -0.000000671 -0.000000417 -0.000000187 29 6 -0.000000212 -0.000000477 0.000000048 30 6 -0.000000266 -0.000000416 0.000000033 31 6 -0.000000686 -0.000000469 -0.000000056 32 1 0.000000204 0.000000315 -0.000000040 33 1 0.000001247 -0.000000654 0.000000843 34 1 -0.000000094 0.000000955 -0.000000422 35 1 0.000001558 0.000001555 0.000000093 36 1 0.000000366 -0.000000545 0.000000398 37 1 -0.000001579 0.000000179 -0.000000821 38 1 -0.000001535 0.000000027 -0.000000733 39 1 -0.000001500 -0.000000141 -0.000000648 40 1 0.000000134 -0.000000642 0.000000332 41 1 0.000000085 -0.000000489 0.000000248 42 1 0.000000607 -0.000000855 0.000000629 43 1 -0.000000136 -0.000001008 0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001919 RMS 0.000000651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000033 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 106 109 111 116 117 118 124 139 Trust test= 0.00D+00 RLast= 2.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00046 0.00210 0.00281 0.00372 0.00811 Eigenvalues --- 0.01062 0.01328 0.01482 0.01650 0.01833 Eigenvalues --- 0.01878 0.01931 0.02001 0.02020 0.02070 Eigenvalues --- 0.02122 0.02163 0.02170 0.02194 0.02210 Eigenvalues --- 0.02233 0.02240 0.02297 0.02322 0.02410 Eigenvalues --- 0.02511 0.02543 0.02589 0.02717 0.02814 Eigenvalues --- 0.02936 0.03403 0.03760 0.03879 0.05524 Eigenvalues --- 0.05590 0.05745 0.06242 0.06755 0.07069 Eigenvalues --- 0.07392 0.07918 0.09163 0.09836 0.12351 Eigenvalues --- 0.13053 0.14150 0.15237 0.15781 0.15859 Eigenvalues --- 0.15943 0.15960 0.16002 0.16015 0.16135 Eigenvalues --- 0.16379 0.17418 0.19512 0.20632 0.20976 Eigenvalues --- 0.22000 0.22376 0.22677 0.22985 0.23863 Eigenvalues --- 0.24076 0.24271 0.24305 0.24464 0.24992 Eigenvalues --- 0.25166 0.25663 0.25888 0.26641 0.28201 Eigenvalues --- 0.28843 0.29769 0.30537 0.31779 0.32283 Eigenvalues --- 0.33035 0.33748 0.34369 0.35003 0.35157 Eigenvalues --- 0.35181 0.35375 0.35400 0.35421 0.35482 Eigenvalues --- 0.35538 0.35587 0.35750 0.35931 0.35980 Eigenvalues --- 0.36027 0.36185 0.36386 0.40890 0.42077 Eigenvalues --- 0.42762 0.42998 0.44769 0.46110 0.46742 Eigenvalues --- 0.46963 0.47347 0.48242 0.49227 0.50591 Eigenvalues --- 0.50992 0.51324 0.51544 0.52758 0.53560 Eigenvalues --- 0.56136 0.56598 0.56954 0.60714 0.60844 Eigenvalues --- 0.64768 0.66837 1.32861 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-3.17571033D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.15553 0.84447 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000460 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 -0.00000 0.00000 0.00000 3.29531 R2 3.24083 -0.00000 0.00000 -0.00000 0.00000 3.24083 R3 2.54101 -0.00000 -0.00000 0.00000 -0.00000 2.54101 R4 2.55794 0.00000 -0.00000 0.00000 0.00000 2.55794 R5 1.85483 0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60610 0.00000 0.00000 -0.00000 0.00000 2.60610 R7 2.55824 0.00000 -0.00000 0.00000 0.00000 2.55824 R8 2.49689 0.00000 -0.00000 0.00000 0.00000 2.49689 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53144 -0.00000 0.00000 -0.00000 -0.00000 2.53144 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60338 -0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 0.00000 0.00000 -0.00000 0.00000 2.18740 R16 2.04202 0.00000 0.00000 -0.00000 0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 0.00000 -0.00000 2.04069 R18 2.86524 -0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05061 -0.00000 -0.00000 0.00000 -0.00000 2.05061 R20 2.06492 -0.00000 -0.00000 0.00000 -0.00000 2.06492 R21 2.96306 -0.00000 -0.00000 -0.00000 -0.00000 2.96306 R22 2.77293 -0.00000 0.00000 -0.00000 0.00000 2.77293 R23 2.79377 0.00000 0.00000 -0.00000 0.00000 2.79377 R24 2.77556 0.00000 0.00000 0.00000 0.00000 2.77556 R25 2.98648 0.00000 -0.00000 -0.00000 -0.00000 2.98648 R26 2.54024 0.00000 0.00000 -0.00000 -0.00000 2.54024 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73281 -0.00000 0.00000 0.00000 0.00000 2.73281 R29 2.54925 -0.00000 -0.00000 -0.00000 -0.00000 2.54925 R30 2.05726 -0.00000 0.00000 -0.00000 -0.00000 2.05726 R31 2.51985 0.00000 -0.00000 0.00000 -0.00000 2.51985 R32 2.79168 0.00000 -0.00000 0.00000 -0.00000 2.79168 R33 2.04989 0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 0.00000 -0.00000 0.00000 2.64455 R38 2.64302 -0.00000 0.00000 -0.00000 0.00000 2.64302 R39 2.61407 0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 0.00000 -0.00000 2.04781 R41 2.64280 0.00000 0.00000 -0.00000 0.00000 2.64280 R42 2.04793 0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 0.00000 0.00000 -0.00000 0.00000 2.64082 R44 2.70927 0.00000 0.00000 -0.00000 0.00000 2.70927 R45 2.61590 -0.00000 -0.00000 0.00000 -0.00000 2.61590 R46 2.04818 0.00000 0.00000 -0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 0.00000 -0.00000 2.04566 A1 1.55364 -0.00000 0.00000 -0.00000 0.00000 1.55364 A2 1.86980 0.00000 -0.00000 0.00000 0.00000 1.86980 A3 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0.00000 -0.00000 -0.00000 -0.92350 D37 2.85981 -0.00000 0.00000 -0.00000 -0.00000 2.85981 D38 1.55126 -0.00000 -0.00000 -0.00000 -0.00000 1.55126 D39 -0.03816 -0.00000 -0.00000 -0.00000 -0.00000 -0.03816 D40 -2.56369 -0.00000 -0.00000 -0.00000 -0.00000 -2.56369 D41 2.45035 -0.00000 -0.00000 0.00000 -0.00000 2.45035 D42 -0.07518 -0.00000 -0.00000 -0.00000 -0.00000 -0.07518 D43 0.10051 0.00000 0.00000 -0.00000 0.00000 0.10051 D44 2.67379 -0.00000 0.00000 -0.00000 -0.00000 2.67379 D45 -2.36171 0.00000 0.00000 -0.00000 0.00000 -2.36171 D46 0.21158 0.00000 0.00000 -0.00000 0.00000 0.21158 D47 -2.85276 0.00000 -0.00000 -0.00000 -0.00000 -2.85276 D48 0.30328 0.00000 0.00000 -0.00000 -0.00000 0.30328 D49 -0.25741 0.00000 -0.00000 0.00000 -0.00000 -0.25741 D50 2.89862 0.00000 -0.00000 -0.00000 -0.00000 2.89862 D51 2.32168 -0.00000 -0.00000 -0.00000 -0.00000 2.32168 D52 -0.80547 -0.00000 -0.00000 -0.00000 -0.00000 -0.80548 D53 0.03071 -0.00000 0.00000 0.00000 0.00000 0.03071 D54 3.04230 -0.00000 0.00000 0.00000 0.00000 3.04230 D55 -2.52081 -0.00000 0.00000 0.00000 0.00000 -2.52081 D56 0.49078 -0.00000 0.00000 0.00000 0.00000 0.49078 D57 1.19138 -0.00000 0.00000 0.00000 0.00000 1.19138 D58 -2.08021 -0.00000 0.00000 0.00000 0.00000 -2.08021 D59 -0.21488 0.00000 0.00000 -0.00000 0.00000 -0.21488 D60 -2.56671 0.00000 0.00000 -0.00000 -0.00000 -2.56671 D61 2.31336 0.00000 0.00000 -0.00000 -0.00000 2.31336 D62 -0.03848 -0.00000 0.00000 -0.00000 -0.00000 -0.03848 D63 3.13313 -0.00000 0.00000 -0.00000 -0.00000 3.13313 D64 -0.20400 -0.00000 0.00000 -0.00000 -0.00000 -0.20400 D65 -0.02304 -0.00000 -0.00000 0.00000 0.00000 -0.02304 D66 2.92301 -0.00000 -0.00000 0.00000 0.00000 2.92301 D67 -2.84901 0.00000 0.00000 -0.00000 0.00000 -2.84901 D68 0.46869 0.00000 0.00000 0.00000 0.00000 0.46869 D69 0.48420 0.00000 0.00000 -0.00000 0.00000 0.48420 D70 -2.48129 0.00000 0.00000 0.00000 0.00000 -2.48129 D71 -0.25702 -0.00000 -0.00000 0.00000 -0.00000 -0.25702 D72 2.69608 0.00000 -0.00000 0.00000 -0.00000 2.69608 D73 2.76701 -0.00000 0.00000 -0.00000 -0.00000 2.76701 D74 -0.24008 -0.00000 0.00000 -0.00000 -0.00000 -0.24008 D75 -0.09112 -0.00000 -0.00000 -0.00000 -0.00000 -0.09113 D76 3.02337 -0.00000 -0.00000 -0.00000 -0.00000 3.02336 D77 1.24786 0.00000 -0.00000 -0.00000 -0.00000 1.24785 D78 -1.92084 -0.00000 -0.00000 -0.00000 -0.00000 -1.92084 D79 -2.68773 0.00000 -0.00000 -0.00000 -0.00000 -2.68773 D80 0.42676 -0.00000 -0.00000 -0.00000 -0.00000 0.42676 D81 0.00534 -0.00000 0.00000 -0.00000 0.00000 0.00534 D82 -3.13558 0.00000 -0.00000 0.00000 0.00000 -3.13558 D83 3.13998 0.00000 0.00000 -0.00000 0.00000 3.13998 D84 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D85 3.14123 0.00000 0.00001 0.00000 0.00001 3.14124 D86 -0.00037 0.00000 0.00001 0.00000 0.00001 -0.00037 D87 -0.00107 0.00000 0.00001 -0.00000 0.00001 -0.00106 D88 3.14051 0.00000 0.00001 -0.00000 0.00001 3.14052 D89 -3.14150 -0.00000 0.00000 -0.00000 0.00000 -3.14150 D90 0.00025 -0.00000 0.00000 -0.00000 0.00000 0.00025 D91 0.00010 -0.00000 0.00000 -0.00000 0.00000 0.00010 D92 -3.14133 0.00000 0.00000 -0.00000 0.00000 -3.14133 D93 -3.14144 0.00000 -0.00000 0.00000 -0.00000 -3.14144 D94 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 D95 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D96 -3.14151 0.00000 -0.00000 0.00000 -0.00000 -3.14151 D97 -0.00023 0.00000 -0.00000 0.00000 -0.00000 -0.00023 D98 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D99 3.14121 -0.00000 -0.00000 0.00000 -0.00000 3.14121 D100 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 0.00000 -0.00000 0.00000 -3.14127 D103 3.14158 -0.00000 -0.00000 0.00000 -0.00000 3.14158 D104 0.00019 -0.00000 -0.00000 0.00000 -0.00000 0.00019 D105 0.00013 -0.00000 0.00000 -0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 0.00000 -0.00000 0.00000 3.14151 D108 -0.00022 -0.00000 -0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 -0.00000 0.00000 0.00000 -0.00026 D110 3.14140 0.00000 -0.00000 0.00000 0.00000 3.14140 D111 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00005 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 0.000005 0.000004 NO Predicted change in Energy=-4.730494D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733004 5.276210 7.319071 2 9 0 -1.124210 7.878428 3.771808 3 9 0 3.834157 9.718470 3.960919 4 8 0 3.139137 5.677425 4.877606 5 1 0 3.376317 5.429707 3.957936 6 7 0 5.318606 7.406522 0.969542 7 7 0 4.495084 6.001972 2.519036 8 7 0 4.997053 7.113095 3.110125 9 7 0 2.016969 7.547540 8.471805 10 7 0 -0.448149 9.374184 15.437713 11 6 0 4.708247 6.228164 1.237132 12 6 0 5.478257 7.936423 2.169354 13 6 0 4.934063 7.260083 4.554957 14 6 0 3.530430 6.987301 5.059258 15 6 0 2.380816 8.044518 4.920499 16 6 0 1.044593 7.520276 4.566455 17 6 0 0.090864 8.347839 4.105459 18 6 0 0.283473 9.778371 4.193805 19 6 0 1.558943 10.217536 4.182591 20 6 0 2.589605 9.395876 4.384311 21 6 0 3.039591 7.615150 6.291357 22 6 0 2.290490 6.927907 7.363242 23 6 0 1.090017 5.482129 8.895552 24 6 0 1.333204 6.743667 9.357344 25 6 0 0.942605 7.293539 10.668629 26 6 0 0.246659 6.522424 11.606426 27 6 0 -0.113162 7.052113 12.832598 28 6 0 0.221095 8.374177 13.142838 29 6 0 0.916059 9.154779 12.215161 30 6 0 1.270752 8.614333 10.991096 31 6 0 -0.149290 8.927528 14.412508 32 1 0 4.413390 5.519015 0.476974 33 1 0 5.925089 8.892312 2.399085 34 1 0 0.837684 6.466693 4.694720 35 1 0 -0.579323 10.398602 4.430598 36 1 0 3.646648 8.420311 6.691225 37 1 0 0.580435 4.667283 9.387228 38 1 0 -0.020220 5.496170 11.383090 39 1 0 -0.652088 6.446654 13.551916 40 1 0 1.174949 10.179356 12.455889 41 1 0 1.809011 9.212614 10.267094 42 1 0 5.278738 8.256698 4.810834 43 1 0 5.595407 6.522601 5.016214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245787 0.000000 3 F 5.951950 5.292157 0.000000 4 O 2.845863 4.923752 4.201597 0.000000 5 H 3.744499 5.126951 4.313133 0.981535 0.000000 6 N 7.596795 7.041682 4.061655 4.797169 4.075632 7 N 5.585352 6.055328 4.040819 2.739849 1.910382 8 N 5.634127 6.204307 2.977274 2.938875 2.485832 9 N 2.562884 5.662726 5.325712 4.204149 5.167984 10 N 9.352174 11.780818 12.254528 11.749490 12.726772 11 C 6.837271 6.570046 4.512792 4.002308 3.132785 12 C 6.900959 6.794394 3.014708 4.231924 3.728377 13 C 4.671494 6.139898 2.757959 2.414678 2.476546 14 C 3.356387 4.910938 2.959372 1.379088 1.913834 15 C 3.719723 3.692192 2.415598 2.485965 2.958848 16 C 3.617545 2.337401 3.602832 2.807139 3.190253 17 C 4.739075 1.344647 3.988955 4.125444 4.396756 18 C 5.669028 2.401965 3.558818 5.043824 5.341554 19 C 5.855297 3.583222 2.339830 4.857228 5.126073 20 C 5.130130 4.058354 1.353602 3.791069 4.065859 21 C 2.869496 4.873878 3.238245 2.400704 3.214716 22 C 1.743802 5.045995 4.663256 2.909003 3.875531 23 C 1.714972 6.074356 7.058859 4.514524 5.441505 24 C 2.543192 6.206833 6.650234 4.946345 5.920677 25 C 3.989221 7.223569 7.696410 6.400979 7.377684 26 C 4.705708 8.068412 9.029875 7.372753 8.335959 27 C 6.079567 9.154394 10.069631 8.703397 9.673071 28 C 6.767535 9.480074 9.958362 9.170687 10.148288 29 C 6.299396 8.779634 8.773001 8.418657 9.386735 30 C 4.984026 7.641696 7.563964 7.034988 8.002537 31 C 8.197073 10.736647 11.212901 10.596759 11.574228 32 H 7.352395 6.862054 5.487150 4.584143 3.633261 33 H 7.406486 7.252927 2.737492 4.923423 4.573389 34 H 3.017626 2.587236 4.482340 2.439893 2.839515 35 H 6.318941 2.661237 4.490209 6.026298 6.368705 36 H 3.733844 5.619406 3.029018 3.327192 4.060500 37 H 2.444684 6.689560 8.096050 5.282427 6.154304 38 H 4.431526 8.051432 9.368707 7.234343 8.165403 39 H 6.775467 9.895624 11.082346 9.497829 10.454984 40 H 7.123143 9.273277 8.913378 9.030825 9.981001 41 H 4.918526 7.250695 6.642661 6.581291 7.521457 42 H 5.267522 6.497723 2.223948 3.351866 3.512623 43 H 4.666348 6.967071 3.798583 2.601307 2.690489 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197845 6.630634 6.149574 0.000000 10 N 15.698889 14.237260 13.664998 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830979 15.431862 12 C 1.321300 2.197955 1.339581 7.200878 14.602698 13 C 3.608950 2.433212 1.453655 4.892216 12.323636 14 C 4.483202 2.890356 2.442524 3.774906 11.368317 15 C 4.964646 3.795938 3.315072 3.604324 10.971912 16 C 5.587300 4.289879 4.231859 4.024676 11.128768 17 C 6.168415 5.236123 5.156159 4.838939 11.391395 18 C 6.432272 5.899467 5.522309 5.126685 11.274932 19 C 5.688634 5.399937 4.754823 5.073069 11.463744 20 C 4.802669 4.316097 3.553934 4.522374 11.463250 21 C 5.793026 4.353299 3.768813 2.409291 9.945569 22 C 7.090696 5.402215 5.044679 1.299104 8.870258 23 C 9.187268 7.247391 7.169111 2.303199 7.766203 24 C 9.310104 7.570341 7.251759 1.377652 6.860300 25 C 10.641167 8.983547 8.579166 2.458619 5.385856 26 C 11.817343 10.044932 9.752040 3.743088 4.826390 27 C 13.052272 11.344968 10.983829 4.878465 3.505832 28 C 13.232918 11.694422 11.182819 5.072183 2.591206 29 C 12.202573 10.805760 10.184531 4.219944 3.506286 30 C 10.875454 9.433799 8.845832 2.835792 4.827462 31 C 14.591940 13.098999 12.550733 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589242 16.196314 33 H 2.149183 3.226976 2.128954 7.345730 14.520887 34 H 5.902448 4.280904 4.497680 4.101868 11.203516 35 H 7.464384 6.980976 6.605617 5.585753 11.055460 36 H 6.046559 4.896465 4.044340 2.566719 9.704549 37 H 10.040475 8.017352 8.055466 3.346268 7.734421 38 H 11.857255 9.960686 9.809660 4.102906 5.626907 39 H 13.960182 12.182592 11.890666 5.843230 3.488303 40 H 12.521768 11.278957 10.552428 4.848543 3.489129 41 H 10.100679 8.806567 8.111338 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954266 12.123388 43 H 4.151324 2.778069 2.083239 5.079058 12.379973 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070895 3.611981 1.516217 0.000000 15 C 4.720516 4.144228 2.695928 1.567984 0.000000 16 C 5.116279 5.057336 3.898180 2.589653 1.478400 17 C 5.834428 5.739492 4.984158 3.819870 2.449525 18 C 6.397227 5.871709 5.300961 4.368273 2.816590 19 C 5.874430 4.961615 4.502956 3.884549 2.437620 20 C 4.942447 3.921779 3.176037 2.672440 1.468761 21 C 5.500303 4.800127 2.594259 1.467374 1.580378 22 C 6.623022 6.177009 3.871083 2.617121 2.687373 23 C 8.502915 8.397735 6.064535 4.789396 4.902351 24 C 8.808774 8.382800 6.024599 4.833291 4.740812 25 C 10.211181 9.655211 7.301359 6.185116 5.972723 26 C 11.292238 10.882433 8.499360 7.339256 7.181436 27 C 12.584900 12.072727 9.697271 8.585149 8.355005 28 C 12.902936 12.175661 9.859258 8.844173 8.507640 29 C 11.977599 11.100283 8.855109 7.920849 7.522652 30 C 10.613670 9.797234 7.528462 6.552869 6.197507 31 C 14.299398 13.510973 11.215711 10.236607 9.863032 32 H 1.080589 3.137188 4.464567 4.892117 5.500403 33 H 3.150956 1.079889 2.879946 4.054624 4.431496 34 H 5.195485 5.483839 4.174844 2.766731 2.218504 35 H 7.453131 6.918802 6.345328 5.377941 3.813677 36 H 5.973243 4.902679 2.750856 2.174935 2.208852 37 H 9.268185 9.315237 7.001966 5.728550 5.882071 38 H 11.217606 11.003682 8.618568 7.404150 7.350111 39 H 13.432603 13.013964 10.621300 9.482141 9.287251 40 H 12.407926 11.373742 9.223764 8.393310 7.924251 41 H 9.942471 8.981393 6.797561 5.919194 5.502499 42 H 4.148706 2.668296 1.085134 2.174779 2.907748 43 H 3.892970 3.180759 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446140 0.000000 19 C 2.772565 2.378438 1.349006 0.000000 20 C 2.436824 2.723939 2.345387 1.333447 0.000000 21 C 2.638997 3.742990 4.083557 3.662189 2.647697 22 C 3.118522 4.179439 4.711538 4.633936 3.879996 23 C 4.785101 5.670590 6.419862 6.697460 6.157717 24 C 4.861998 5.630192 6.080583 6.236729 5.774410 25 C 6.107236 6.701657 6.966504 7.141310 6.828256 26 C 7.154970 7.721458 8.096264 8.395789 8.118194 27 C 8.359945 8.825162 9.067444 9.361541 9.174515 28 C 8.658038 9.038355 9.058743 9.245206 9.130471 29 C 7.822456 8.191420 8.070389 8.128034 8.011310 30 C 6.521052 6.991076 6.966554 7.000647 6.782315 31 C 10.017508 10.326131 10.263192 10.451478 10.406038 32 H 5.663718 6.312875 7.000941 6.629899 5.798580 33 H 5.513549 6.102979 5.986148 4.899015 3.914097 34 H 1.081342 2.108004 3.394890 3.853740 3.427200 35 H 3.307615 2.181855 1.088656 2.160202 3.324110 36 H 3.477844 4.397162 4.403678 3.725826 2.718625 37 H 5.620931 6.456257 7.292670 7.671442 7.171160 38 H 7.190086 7.817177 8.373487 8.753984 8.426257 39 H 9.207056 9.664472 9.977466 10.338881 10.161272 40 H 8.326515 8.617387 8.319708 8.282292 8.231978 41 H 5.995467 6.454890 6.287462 6.171999 5.937175 42 H 4.304651 5.236401 5.258221 4.251640 2.951454 43 H 4.680550 5.870346 6.284349 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447337 6.306966 5.211373 4.269112 2.794650 29 C 6.478526 5.512633 4.953627 3.762258 2.420057 30 C 5.120030 4.128586 3.772886 2.484439 1.398628 31 C 8.822947 7.722898 6.621440 5.702782 4.228332 32 H 6.331521 7.342505 9.050891 9.478834 10.911696 33 H 5.010691 6.458487 8.787000 8.609266 9.786040 34 H 2.952389 3.073171 4.322040 4.697054 6.031772 35 H 4.930169 5.374193 6.847935 6.425661 7.132370 36 H 1.084756 2.125568 4.475302 3.907857 4.939757 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228584 6.869501 5.064283 4.650165 3.402000 40 H 6.932063 6.144216 5.894671 4.629253 3.402384 41 H 4.457881 3.726132 4.039134 2.673899 2.143534 42 H 2.759947 4.148505 6.475225 6.207032 7.351427 43 H 3.058079 4.073732 6.035759 6.087747 7.361570 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433683 2.452539 3.717616 32 H 11.926156 13.247698 13.643731 12.776350 11.401927 33 H 11.074118 12.194466 12.175067 11.023367 9.775622 34 H 6.937154 8.214127 8.682706 7.986800 6.666653 35 H 8.197530 9.055931 8.980093 8.023882 7.046029 36 H 6.270654 7.329706 7.304783 6.205596 4.916444 37 H 2.911666 4.247242 5.289121 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631894 9.740241 9.747607 8.640808 7.374788 43 H 8.487639 9.693503 9.917338 8.980506 7.666629 31 32 33 34 35 31 C 0.000000 32 H 15.054406 0.000000 33 H 13.461860 4.166399 0.000000 34 H 10.072996 5.610093 6.085660 0.000000 35 H 10.098887 8.023010 6.978777 4.187789 0.000000 36 H 8.618853 6.900893 4.882269 3.961431 5.184872 37 H 6.628396 9.737023 9.759628 5.032264 7.665587 38 H 4.579111 11.772883 11.295700 6.812651 8.525466 39 H 2.673605 14.052533 13.176727 8.981633 9.940906 40 H 2.673769 13.255213 11.196411 8.610073 8.217714 41 H 4.593547 10.782945 8.885396 6.287679 6.416805 42 H 11.050142 5.198662 2.576492 4.789630 6.248936 43 H 11.272780 4.796775 3.545925 4.768901 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634012 2.243057 0.000000 39 H 8.333278 4.693602 2.450813 0.000000 40 H 6.514206 6.336645 4.950915 4.297953 0.000000 41 H 4.097742 4.789948 4.289929 4.949505 2.475368 42 H 2.495267 7.476719 8.882230 10.717157 8.887325 43 H 3.194468 6.906368 8.551371 10.578051 9.394736 41 42 43 41 H 0.000000 42 H 6.536325 0.000000 43 H 7.010329 1.774698 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): 0.3202118 0.0637647 0.0616383 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 2859.4096909921 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000008 0.000005 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1136. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3426 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1136. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1843 675. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000000949 0.000000023 -0.000000491 2 9 0.000000630 0.000001921 -0.000000442 3 9 0.000001493 -0.000000068 0.000000610 4 8 -0.000000452 0.000000020 -0.000000204 5 1 -0.000000395 0.000000071 -0.000000235 6 7 0.000000861 -0.000000083 0.000000397 7 7 0.000000105 -0.000000025 0.000000074 8 7 0.000000420 -0.000000452 0.000000312 9 7 -0.000000390 -0.000000235 0.000000010 10 7 -0.000000644 -0.000000614 -0.000000221 11 6 0.000000290 -0.000000027 0.000000200 12 6 0.000000915 -0.000000445 0.000000726 13 6 0.000000263 -0.000000689 0.000000338 14 6 0.000000071 -0.000000194 0.000000115 15 6 0.000000512 0.000000136 0.000000136 16 6 0.000000287 0.000000911 -0.000000227 17 6 0.000000803 0.000001485 -0.000000190 18 6 0.000001334 0.000001212 0.000000166 19 6 0.000001335 0.000000815 0.000000382 20 6 0.000001024 0.000000300 0.000000453 21 6 0.000000147 -0.000000235 0.000000089 22 6 -0.000000337 -0.000000128 -0.000000075 23 6 -0.000001128 0.000000084 -0.000000539 24 6 -0.000000720 -0.000000099 -0.000000316 25 6 -0.000000722 -0.000000239 -0.000000244 26 6 -0.000001173 -0.000000083 -0.000000596 27 6 -0.000001255 -0.000000380 -0.000000548 28 6 -0.000000656 -0.000000450 -0.000000276 29 6 -0.000000089 -0.000000425 -0.000000031 30 6 -0.000000197 -0.000000500 0.000000035 31 6 -0.000000762 -0.000000333 0.000000298 32 1 0.000000187 0.000000327 -0.000000051 33 1 0.000001255 -0.000000654 0.000000837 34 1 -0.000000092 0.000000956 -0.000000413 35 1 0.000001575 0.000001548 0.000000081 36 1 0.000000378 -0.000000541 0.000000406 37 1 -0.000001554 0.000000170 -0.000000815 38 1 -0.000001581 0.000000050 -0.000000742 39 1 -0.000001567 -0.000000118 -0.000000647 40 1 0.000000168 -0.000000638 0.000000371 41 1 0.000000134 -0.000000508 0.000000286 42 1 0.000000610 -0.000000855 0.000000634 43 1 -0.000000135 -0.000001011 0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001921 RMS 0.000000656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000312 RMS 0.000000065 Search for a local minimum. Step number 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 106 109 111 116 117 118 124 140 DE= -1.18D-11 DEPred=-4.73D-12 R= 2.50D+00 Trust test= 2.50D+00 RLast= 1.85D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00074 0.00192 0.00281 0.00372 0.00757 Eigenvalues --- 0.01028 0.01143 0.01471 0.01662 0.01809 Eigenvalues --- 0.01878 0.01894 0.01963 0.02014 0.02042 Eigenvalues --- 0.02119 0.02164 0.02169 0.02196 0.02197 Eigenvalues --- 0.02225 0.02234 0.02283 0.02325 0.02416 Eigenvalues --- 0.02483 0.02522 0.02572 0.02724 0.02773 Eigenvalues --- 0.02887 0.03413 0.03707 0.03871 0.05188 Eigenvalues --- 0.05550 0.05621 0.06122 0.06719 0.06959 Eigenvalues --- 0.07263 0.07858 0.09133 0.09667 0.12187 Eigenvalues --- 0.12969 0.13949 0.14940 0.15790 0.15857 Eigenvalues --- 0.15943 0.15949 0.16002 0.16016 0.16142 Eigenvalues --- 0.16378 0.17455 0.19688 0.20106 0.20941 Eigenvalues --- 0.21924 0.22150 0.22664 0.22920 0.23786 Eigenvalues --- 0.23901 0.24141 0.24229 0.24468 0.24992 Eigenvalues --- 0.25106 0.25446 0.25711 0.26766 0.28314 Eigenvalues --- 0.28760 0.29978 0.30481 0.31962 0.32095 Eigenvalues --- 0.32780 0.33710 0.34396 0.35003 0.35154 Eigenvalues --- 0.35194 0.35339 0.35410 0.35431 0.35481 Eigenvalues --- 0.35547 0.35590 0.35677 0.35831 0.35952 Eigenvalues --- 0.36020 0.36137 0.36403 0.40535 0.41949 Eigenvalues --- 0.42608 0.42777 0.43579 0.46073 0.46154 Eigenvalues --- 0.46969 0.47149 0.48245 0.49198 0.50417 Eigenvalues --- 0.51093 0.51350 0.51828 0.52583 0.53514 Eigenvalues --- 0.55918 0.56449 0.57121 0.60165 0.61261 Eigenvalues --- 0.64754 0.67481 1.37296 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-9.67942406D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38837 0.61163 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001220 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 -0.00000 0.00000 0.00000 3.29531 R2 3.24083 0.00000 -0.00000 0.00000 0.00000 3.24083 R3 2.54101 -0.00000 0.00000 -0.00000 -0.00000 2.54101 R4 2.55794 0.00000 -0.00000 0.00000 0.00000 2.55794 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60610 -0.00000 -0.00000 -0.00000 -0.00000 2.60610 R7 2.55824 0.00000 -0.00000 0.00000 -0.00000 2.55824 R8 2.49689 0.00000 -0.00000 -0.00000 -0.00000 2.49689 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53144 -0.00000 0.00000 0.00000 0.00000 2.53144 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 0.00000 -0.00000 -0.00000 -0.00000 2.45495 R14 2.60338 -0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 -0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96306 0.00000 0.00000 0.00000 0.00000 2.96306 R22 2.77293 0.00000 -0.00000 -0.00000 -0.00000 2.77293 R23 2.79377 0.00000 -0.00000 0.00000 -0.00000 2.79377 R24 2.77556 0.00000 -0.00000 0.00000 0.00000 2.77556 R25 2.98648 -0.00000 0.00000 -0.00000 -0.00000 2.98648 R26 2.54024 -0.00000 0.00000 0.00000 0.00000 2.54024 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73281 -0.00000 -0.00000 -0.00000 -0.00000 2.73281 R29 2.54925 -0.00000 0.00000 -0.00000 -0.00000 2.54925 R30 2.05726 -0.00000 0.00000 -0.00000 -0.00000 2.05726 R31 2.51985 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.76701 D74 -0.24008 0.00000 0.00000 0.00000 0.00000 -0.24008 D75 -0.09113 0.00000 0.00000 0.00001 0.00001 -0.09112 D76 3.02336 0.00000 0.00000 0.00001 0.00001 3.02337 D77 1.24785 -0.00000 0.00000 0.00001 0.00001 1.24786 D78 -1.92084 0.00000 0.00000 0.00001 0.00001 -1.92083 D79 -2.68773 -0.00000 0.00000 0.00001 0.00001 -2.68772 D80 0.42676 0.00000 0.00000 0.00001 0.00001 0.42677 D81 0.00534 -0.00000 -0.00000 -0.00000 -0.00000 0.00534 D82 -3.13558 -0.00000 -0.00000 -0.00000 -0.00000 -3.13558 D83 3.13998 0.00000 -0.00000 0.00000 0.00000 3.13998 D84 -0.00094 -0.00000 -0.00000 -0.00000 -0.00000 -0.00094 D85 3.14124 -0.00000 -0.00000 0.00000 -0.00000 3.14124 D86 -0.00037 -0.00000 -0.00000 0.00001 0.00000 -0.00037 D87 -0.00106 -0.00000 -0.00000 0.00001 0.00000 -0.00106 D88 3.14052 -0.00000 -0.00000 0.00001 0.00000 3.14052 D89 -3.14150 0.00000 -0.00000 0.00000 0.00000 -3.14150 D90 0.00025 0.00000 -0.00000 0.00000 0.00000 0.00025 D91 0.00010 0.00000 -0.00000 0.00000 0.00000 0.00010 D92 -3.14133 -0.00000 -0.00000 0.00000 0.00000 -3.14133 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D95 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00023 -0.00000 0.00000 -0.00000 0.00000 -0.00023 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14121 0.00000 0.00000 -0.00000 0.00000 3.14121 D100 -0.00026 0.00000 0.00000 -0.00000 0.00000 -0.00026 D101 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D104 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 0.00000 -0.00000 0.00000 0.00000 0.00013 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 D108 -0.00022 0.00000 -0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 -0.00000 -0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 0.00000 0.00000 3.14148 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 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 0.000012 0.000004 NO Predicted change in Energy=-5.006672D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733023 5.276202 7.319077 2 9 0 -1.124209 7.878438 3.771829 3 9 0 3.834163 9.718469 3.960923 4 8 0 3.139138 5.677423 4.877603 5 1 0 3.376315 5.429707 3.957932 6 7 0 5.318592 7.406524 0.969534 7 7 0 4.495076 6.001972 2.519029 8 7 0 4.997050 7.113092 3.110118 9 7 0 2.016976 7.547537 8.471806 10 7 0 -0.448177 9.374194 15.437698 11 6 0 4.708232 6.228167 1.237124 12 6 0 5.478250 7.936422 2.169347 13 6 0 4.934066 7.260078 4.554950 14 6 0 3.530435 6.987298 5.059257 15 6 0 2.380822 8.044517 4.920504 16 6 0 1.044597 7.520280 4.566466 17 6 0 0.090868 8.347846 4.105476 18 6 0 0.283479 9.778376 4.193824 19 6 0 1.558951 10.217539 4.182605 20 6 0 2.589612 9.395877 4.384319 21 6 0 3.039602 7.615145 6.291359 22 6 0 2.290502 6.927902 7.363245 23 6 0 1.090033 5.482123 8.895557 24 6 0 1.333212 6.743664 9.357345 25 6 0 0.942607 7.293538 10.668627 26 6 0 0.246663 6.522423 11.606426 27 6 0 -0.113165 7.052114 12.832594 28 6 0 0.221082 8.374181 13.142830 29 6 0 0.916045 9.154783 12.215152 30 6 0 1.270745 8.614334 10.991091 31 6 0 -0.149311 8.927536 14.412497 32 1 0 4.413371 5.519020 0.476967 33 1 0 5.925084 8.892310 2.399077 34 1 0 0.837686 6.466696 4.694730 35 1 0 -0.579314 10.398608 4.430622 36 1 0 3.646662 8.420304 6.691227 37 1 0 0.580453 4.667276 9.387234 38 1 0 -0.020210 5.496165 11.383092 39 1 0 -0.652090 6.446654 13.551912 40 1 0 1.174928 10.179363 12.455877 41 1 0 1.809003 9.212616 10.267088 42 1 0 5.278744 8.256692 4.810829 43 1 0 5.595411 6.522593 5.016203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245796 0.000000 3 F 5.951952 5.292157 0.000000 4 O 2.845863 4.923752 4.201597 0.000000 5 H 3.744499 5.126952 4.313133 0.981535 0.000000 6 N 7.596794 7.041679 4.061653 4.797168 4.075631 7 N 5.585351 6.055328 4.040819 2.739849 1.910381 8 N 5.634126 6.204307 2.977274 2.938875 2.485831 9 N 2.562884 5.662713 5.325710 4.204149 5.167985 10 N 9.352174 11.780781 12.254522 11.749491 12.726773 11 C 6.837270 6.570045 4.512791 4.002307 3.132784 12 C 6.900958 6.794393 3.014707 4.231923 3.728376 13 C 4.671492 6.139898 2.757960 2.414678 2.476546 14 C 3.356386 4.910938 2.959372 1.379088 1.913834 15 C 3.719726 3.692192 2.415598 2.485965 2.958849 16 C 3.617552 2.337401 3.602832 2.807139 3.190254 17 C 4.739082 1.344647 3.988955 4.125444 4.396757 18 C 5.669035 2.401964 3.558818 5.043824 5.341554 19 C 5.855302 3.583222 2.339830 4.857228 5.126073 20 C 5.130133 4.058354 1.353602 3.791070 4.065859 21 C 2.869496 4.873877 3.238246 2.400704 3.214716 22 C 1.743802 5.045993 4.663256 2.909003 3.875531 23 C 1.714972 6.074354 7.058860 4.514524 5.441505 24 C 2.543193 6.206821 6.650233 4.946345 5.920677 25 C 3.989221 7.223549 7.696407 6.400979 7.377685 26 C 4.705708 8.068393 9.029872 7.372754 8.335959 27 C 6.079567 9.154369 10.069628 8.703398 9.673071 28 C 6.767535 9.480043 9.958357 9.170689 10.148289 29 C 6.299396 8.779601 8.772996 8.418658 9.386736 30 C 4.984026 7.641668 7.563960 7.034989 8.002537 31 C 8.197074 10.736612 11.212896 10.596760 11.574229 32 H 7.352394 6.862053 5.487150 4.584142 3.633260 33 H 7.406485 7.252925 2.737490 4.923422 4.573388 34 H 3.017632 2.587236 4.482341 2.439893 2.839517 35 H 6.318949 2.661236 4.490210 6.026298 6.368706 36 H 3.733843 5.619405 3.029018 3.327192 4.060500 37 H 2.444684 6.689560 8.096051 5.282427 6.154305 38 H 4.431526 8.051420 9.368705 7.234343 8.165403 39 H 6.775467 9.895601 11.082343 9.497830 10.454984 40 H 7.123143 9.273239 8.913372 9.030826 9.981002 41 H 4.918526 7.250665 6.642656 6.581292 7.521457 42 H 5.267520 6.497723 2.223949 3.351865 3.512622 43 H 4.666343 6.967071 3.798583 2.601307 2.690488 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197844 6.630634 6.149576 0.000000 10 N 15.698889 14.237262 13.665002 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830978 15.431861 12 C 1.321300 2.197955 1.339581 7.200878 14.602700 13 C 3.608950 2.433212 1.453655 4.892219 12.323644 14 C 4.483201 2.890356 2.442524 3.774906 11.368318 15 C 4.964645 3.795938 3.315071 3.604319 10.971902 16 C 5.587298 4.289879 4.231859 4.024667 11.128749 17 C 6.168413 5.236123 5.156159 4.838928 11.391366 18 C 6.432269 5.899467 5.522309 5.126674 11.274900 19 C 5.688632 5.399937 4.754823 5.073061 11.463721 20 C 4.802667 4.316097 3.553934 4.522369 11.463237 21 C 5.793026 4.353299 3.768813 2.409291 9.945570 22 C 7.090695 5.402215 5.044679 1.299104 8.870258 23 C 9.187267 7.247391 7.169111 2.303199 7.766203 24 C 9.310103 7.570341 7.251760 1.377652 6.860300 25 C 10.641166 8.983548 8.579168 2.458619 5.385856 26 C 11.817342 10.044933 9.752041 3.743088 4.826391 27 C 13.052271 11.344968 10.983831 4.878464 3.505832 28 C 13.232917 11.694424 11.182822 5.072183 2.591207 29 C 12.202572 10.805762 10.184534 4.219944 3.506286 30 C 10.875453 9.433800 8.845835 2.835791 4.827462 31 C 14.591939 13.099001 12.550737 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589240 16.196311 33 H 2.149183 3.226976 2.128954 7.345731 14.520891 34 H 5.902447 4.280905 4.497680 4.101859 11.203497 35 H 7.464381 6.980976 6.605617 5.585741 11.055421 36 H 6.046559 4.896465 4.044340 2.566722 9.704553 37 H 10.040474 8.017351 8.055465 3.346268 7.734421 38 H 11.857254 9.960686 9.809661 4.102906 5.626907 39 H 13.960181 12.182593 11.890668 5.843230 3.488303 40 H 12.521767 11.278959 10.552433 4.848543 3.489129 41 H 10.100678 8.806568 8.111341 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954270 12.123398 43 H 4.151325 2.778069 2.083239 5.079064 12.379989 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481926 2.538638 0.000000 14 C 4.070895 3.611980 1.516217 0.000000 15 C 4.720514 4.144226 2.695928 1.567984 0.000000 16 C 5.116278 5.057334 3.898180 2.589653 1.478400 17 C 5.834427 5.739490 4.984158 3.819870 2.449524 18 C 6.397226 5.871707 5.300961 4.368273 2.816590 19 C 5.874429 4.961613 4.502957 3.884549 2.437620 20 C 4.942446 3.921778 3.176038 2.672441 1.468762 21 C 5.500303 4.800126 2.594260 1.467374 1.580378 22 C 6.623021 6.177008 3.871084 2.617122 2.687372 23 C 8.502914 8.397734 6.064535 4.789396 4.902351 24 C 8.808773 8.382800 6.024602 4.833292 4.740808 25 C 10.211180 9.655212 7.301363 6.185117 5.972717 26 C 11.292237 10.882434 8.499364 7.339257 7.181431 27 C 12.584899 12.072728 9.697277 8.585150 8.354998 28 C 12.902935 12.175663 9.859265 8.844174 8.507631 29 C 11.977598 11.100285 8.855116 7.920850 7.522642 30 C 10.613669 9.797236 7.528468 6.552870 6.197498 31 C 14.299397 13.510976 11.215719 10.236608 9.863022 32 H 1.080589 3.137188 4.464567 4.892116 5.500402 33 H 3.150956 1.079889 2.879946 4.054624 4.431494 34 H 5.195485 5.483839 4.174844 2.766731 2.218504 35 H 7.453130 6.918800 6.345328 5.377941 3.813677 36 H 5.973243 4.902679 2.750856 2.174935 2.208851 37 H 9.268184 9.315236 7.001966 5.728550 5.882071 38 H 11.217605 11.003682 8.618570 7.404151 7.350108 39 H 13.432602 13.013965 10.621305 9.482142 9.287245 40 H 12.407925 11.373744 9.223773 8.393311 7.924240 41 H 9.942470 8.981395 6.797569 5.919195 5.502489 42 H 4.148706 2.668296 1.085134 2.174779 2.907748 43 H 3.892970 3.180760 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446140 0.000000 19 C 2.772565 2.378438 1.349006 0.000000 20 C 2.436824 2.723939 2.345387 1.333447 0.000000 21 C 2.638996 3.742989 4.083557 3.662189 2.647697 22 C 3.118520 4.179437 4.711536 4.633934 3.879996 23 C 4.785100 5.670589 6.419861 6.697460 6.157717 24 C 4.861991 5.630183 6.080573 6.236722 5.774406 25 C 6.107224 6.701640 6.966487 7.141298 6.828249 26 C 7.154960 7.721444 8.096249 8.395779 8.118188 27 C 8.359932 8.825143 9.067424 9.361527 9.174507 28 C 8.658022 9.038330 9.058717 9.245187 9.130460 29 C 7.822437 8.191393 8.070360 8.128012 8.011298 30 C 6.521036 6.991053 6.966529 7.000629 6.782304 31 C 10.017490 10.326103 10.263163 10.451457 10.406026 32 H 5.663716 6.312873 7.000939 6.629899 5.798579 33 H 5.513547 6.102976 5.986145 4.899013 3.914095 34 H 1.081342 2.108004 3.394889 3.853740 3.427200 35 H 3.307615 2.181855 1.088656 2.160202 3.324109 36 H 3.477843 4.397162 4.403678 3.725825 2.718625 37 H 5.620931 6.456257 7.292671 7.671443 7.171160 38 H 7.190080 7.817168 8.373478 8.753978 8.426253 39 H 9.207044 9.664454 9.977448 10.338868 10.161265 40 H 8.326494 8.617357 8.319674 8.282267 8.231963 41 H 5.995449 6.454865 6.287435 6.171979 5.937163 42 H 4.304651 5.236401 5.258221 4.251641 2.951455 43 H 4.680550 5.870346 6.284349 5.535388 4.205932 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219635 1.365236 0.000000 25 C 4.864287 3.588322 2.539043 1.474583 0.000000 26 C 6.102826 4.727184 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447338 6.306966 5.211373 4.269112 2.794650 29 C 6.478526 5.512633 4.953627 3.762258 2.420057 30 C 5.120030 4.128586 3.772886 2.484439 1.398628 31 C 8.822948 7.722899 6.621440 5.702782 4.228332 32 H 6.331520 7.342504 9.050890 9.478832 10.911694 33 H 5.010691 6.458487 8.786999 8.609266 9.786041 34 H 2.952388 3.073168 4.322038 4.697046 6.031760 35 H 4.930168 5.374190 6.847934 6.425650 7.132350 36 H 1.084756 2.125568 4.475302 3.907858 4.939759 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228584 6.869501 5.064283 4.650165 3.402000 40 H 6.932063 6.144216 5.894671 4.629253 3.402384 41 H 4.457881 3.726132 4.039133 2.673899 2.143534 42 H 2.759948 4.148506 6.475225 6.207035 7.351432 43 H 3.058080 4.073733 6.035760 6.087752 7.361578 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421101 1.397462 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452470 1.433683 2.452539 3.717616 32 H 11.926153 13.247695 13.643728 12.776348 11.401924 33 H 11.074119 12.194468 12.175069 11.023370 9.775625 34 H 6.937143 8.214114 8.682689 7.986783 6.666637 35 H 8.197513 9.055907 8.980061 8.023846 7.045999 36 H 6.270656 7.329709 7.304786 6.205600 4.916447 37 H 2.911666 4.247242 5.289120 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144392 1.083716 2.155258 3.402931 3.867033 40 H 3.867358 3.403056 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631898 9.740247 9.747614 8.640816 7.374795 43 H 8.487646 9.693513 9.917351 8.980520 7.666642 31 32 33 34 35 31 C 0.000000 32 H 15.054403 0.000000 33 H 13.461863 4.166399 0.000000 34 H 10.072978 5.610093 6.085659 0.000000 35 H 10.098850 8.023009 6.978775 4.187788 0.000000 36 H 8.618857 6.900893 4.882269 3.961430 5.184871 37 H 6.628396 9.737021 9.759628 5.032264 7.665588 38 H 4.579111 11.772881 11.295700 6.812643 8.525455 39 H 2.673605 14.052530 13.176729 8.981621 9.940884 40 H 2.673769 13.255210 11.196415 8.610054 8.217672 41 H 4.593547 10.782943 8.885399 6.287663 6.416772 42 H 11.050151 5.198662 2.576492 4.789631 6.248936 43 H 11.272795 4.796775 3.545926 4.768901 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634013 2.243057 0.000000 39 H 8.333280 4.693602 2.450813 0.000000 40 H 6.514211 6.336645 4.950915 4.297953 0.000000 41 H 4.097747 4.789948 4.289929 4.949505 2.475368 42 H 2.495267 7.476719 8.882233 10.717162 8.887335 43 H 3.194469 6.906367 8.551375 10.578061 9.394752 41 42 43 41 H 0.000000 42 H 6.536334 0.000000 43 H 7.010342 1.774698 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): 0.3202123 0.0637648 0.0616383 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 2859.4100489511 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000009 -0.000003 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2829. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2254 210. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2829. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3308 1211. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000001000 0.000000165 -0.000000502 2 9 0.000000556 0.000001891 -0.000000508 3 9 0.000000999 -0.000000210 0.000000788 4 8 -0.000000448 -0.000000101 -0.000000256 5 1 -0.000000421 0.000000108 -0.000000149 6 7 0.000000888 -0.000000179 0.000000500 7 7 0.000000017 -0.000000165 0.000000042 8 7 0.000000433 -0.000000379 0.000000357 9 7 -0.000000195 -0.000000229 -0.000000135 10 7 -0.000000659 -0.000000526 0.000000032 11 6 0.000000402 0.000000099 0.000000131 12 6 0.000000885 -0.000000414 0.000000543 13 6 0.000000234 -0.000000635 0.000000437 14 6 0.000000069 -0.000000148 0.000000102 15 6 0.000000474 0.000000531 0.000000048 16 6 0.000000412 0.000000903 -0.000000153 17 6 0.000000685 0.000001196 -0.000000150 18 6 0.000001269 0.000001307 0.000000058 19 6 0.000001910 0.000000686 0.000000428 20 6 0.000001290 0.000000363 0.000000304 21 6 0.000000098 -0.000000248 0.000000270 22 6 -0.000000344 -0.000000140 -0.000000145 23 6 -0.000001186 0.000000015 -0.000000601 24 6 -0.000000750 -0.000000161 -0.000000269 25 6 -0.000000728 -0.000000188 -0.000000240 26 6 -0.000001202 -0.000000151 -0.000000469 27 6 -0.000001148 -0.000000071 -0.000000396 28 6 -0.000000688 -0.000000402 -0.000000146 29 6 -0.000000278 -0.000000541 0.000000215 30 6 -0.000000261 -0.000000395 0.000000068 31 6 -0.000000593 -0.000000625 -0.000000380 32 1 0.000000207 0.000000320 -0.000000021 33 1 0.000001242 -0.000000660 0.000000867 34 1 -0.000000102 0.000000931 -0.000000437 35 1 0.000001425 0.000001648 0.000000124 36 1 0.000000370 -0.000000573 0.000000370 37 1 -0.000001579 0.000000148 -0.000000804 38 1 -0.000001564 0.000000015 -0.000000756 39 1 -0.000001515 -0.000000133 -0.000000698 40 1 0.000000168 -0.000000688 0.000000319 41 1 0.000000132 -0.000000487 0.000000247 42 1 0.000000600 -0.000000850 0.000000624 43 1 -0.000000105 -0.000001029 0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001910 RMS 0.000000656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000364 RMS 0.000000052 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 106 109 111 116 117 118 124 141 DE= -2.82D-11 DEPred=-5.01D-12 R= 5.63D+00 Trust test= 5.63D+00 RLast= 2.56D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00063 0.00206 0.00303 0.00370 0.00691 Eigenvalues --- 0.01049 0.01249 0.01471 0.01582 0.01803 Eigenvalues --- 0.01838 0.01880 0.01958 0.02008 0.02032 Eigenvalues --- 0.02120 0.02145 0.02170 0.02194 0.02207 Eigenvalues --- 0.02225 0.02234 0.02291 0.02314 0.02409 Eigenvalues --- 0.02504 0.02534 0.02545 0.02659 0.02799 Eigenvalues --- 0.02822 0.03362 0.03711 0.03921 0.05517 Eigenvalues --- 0.05564 0.05682 0.06224 0.06734 0.07058 Eigenvalues --- 0.07266 0.07905 0.09115 0.09761 0.12262 Eigenvalues --- 0.13011 0.13366 0.15009 0.15779 0.15853 Eigenvalues --- 0.15932 0.15954 0.16002 0.16015 0.16130 Eigenvalues --- 0.16330 0.17386 0.18944 0.20434 0.20952 Eigenvalues --- 0.21935 0.22200 0.22659 0.22892 0.23780 Eigenvalues --- 0.24021 0.24219 0.24276 0.24447 0.24992 Eigenvalues --- 0.25054 0.25655 0.25723 0.26664 0.28200 Eigenvalues --- 0.28776 0.29798 0.30441 0.31810 0.32204 Eigenvalues --- 0.32977 0.33581 0.34364 0.35003 0.35108 Eigenvalues --- 0.35169 0.35347 0.35390 0.35417 0.35481 Eigenvalues --- 0.35539 0.35583 0.35751 0.35919 0.35974 Eigenvalues --- 0.36022 0.36164 0.36361 0.40861 0.41852 Eigenvalues --- 0.42757 0.43058 0.43706 0.46102 0.46731 Eigenvalues --- 0.46994 0.47138 0.48230 0.49195 0.50419 Eigenvalues --- 0.51055 0.51280 0.51562 0.52637 0.53524 Eigenvalues --- 0.55784 0.56447 0.56989 0.60505 0.60674 Eigenvalues --- 0.64769 0.66331 1.32941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-2.72280946D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.99076 0.00924 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003346 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 -0.00000 -0.00000 -0.00000 3.29531 R2 3.24083 -0.00000 -0.00000 -0.00000 -0.00000 3.24083 R3 2.54101 0.00000 0.00000 -0.00000 -0.00000 2.54101 R4 2.55794 -0.00000 -0.00000 -0.00000 -0.00000 2.55794 R5 1.85483 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60610 0.00000 0.00000 0.00000 0.00000 2.60610 R7 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49689 -0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56053 0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53144 0.00000 -0.00000 0.00000 0.00000 2.53144 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 -0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60338 0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 0.00000 -0.00000 0.00000 0.00000 2.86524 R19 2.05061 0.00000 -0.00000 0.00000 0.00000 2.05061 R20 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96306 -0.00000 -0.00000 -0.00000 -0.00000 2.96306 R22 2.77293 -0.00000 0.00000 0.00000 0.00000 2.77293 R23 2.79377 0.00000 0.00000 0.00000 0.00000 2.79377 R24 2.77556 -0.00000 -0.00000 -0.00000 -0.00000 2.77556 R25 2.98648 0.00000 0.00000 0.00000 0.00000 2.98648 R26 2.54024 0.00000 -0.00000 -0.00000 -0.00000 2.54024 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73281 0.00000 0.00000 0.00000 0.00000 2.73281 R29 2.54925 0.00000 0.00000 0.00000 0.00000 2.54925 R30 2.05726 0.00000 0.00000 0.00000 0.00000 2.05726 R31 2.51985 -0.00000 -0.00000 -0.00000 -0.00000 2.51985 R32 2.79168 -0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 -0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 R41 2.64280 -0.00000 -0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 -0.00000 -0.00000 -0.00000 2.64082 R44 2.70927 -0.00000 -0.00000 -0.00000 -0.00000 2.70927 R45 2.61590 -0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 0.00000 -0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 -0.00000 -0.00000 -0.00000 1.79616 A5 1.90786 -0.00000 0.00000 -0.00000 -0.00000 1.90786 A6 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28028 -0.00000 -0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A9 1.99789 0.00000 0.00000 0.00000 0.00000 1.99789 A10 2.15941 -0.00000 -0.00000 0.00000 -0.00000 2.15941 A11 2.12589 -0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21201 0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93105 0.00000 0.00000 0.00000 0.00000 1.93105 A16 1.88965 -0.00000 -0.00000 0.00000 0.00000 1.88965 A17 1.90190 -0.00000 -0.00000 -0.00000 -0.00000 1.90190 A18 1.96151 -0.00000 -0.00000 -0.00000 -0.00000 1.96151 A19 1.87389 -0.00000 0.00000 -0.00000 -0.00000 1.87388 A20 1.90506 0.00000 -0.00000 -0.00000 -0.00000 1.90506 A21 1.97114 0.00000 0.00000 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-0.00000 -0.00000 2.69608 D73 2.76701 -0.00000 -0.00000 -0.00000 -0.00000 2.76701 D74 -0.24008 0.00000 -0.00000 -0.00000 -0.00000 -0.24009 D75 -0.09112 -0.00000 -0.00000 -0.00003 -0.00003 -0.09114 D76 3.02337 -0.00000 -0.00000 -0.00003 -0.00003 3.02334 D77 1.24786 -0.00000 -0.00000 -0.00003 -0.00003 1.24784 D78 -1.92083 -0.00000 -0.00000 -0.00003 -0.00003 -1.92086 D79 -2.68772 -0.00000 -0.00000 -0.00002 -0.00002 -2.68774 D80 0.42677 -0.00000 -0.00000 -0.00002 -0.00002 0.42674 D81 0.00534 0.00000 0.00000 0.00000 0.00000 0.00534 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13557 D83 3.13998 -0.00000 -0.00000 -0.00000 -0.00000 3.13998 D84 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D85 3.14124 0.00000 0.00000 -0.00001 -0.00001 3.14123 D86 -0.00037 -0.00000 -0.00000 -0.00001 -0.00001 -0.00038 D87 -0.00106 -0.00000 -0.00000 -0.00001 -0.00001 -0.00107 D88 3.14052 -0.00000 -0.00000 -0.00001 -0.00001 3.14051 D89 -3.14150 -0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D90 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D91 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D92 -3.14133 0.00000 -0.00000 -0.00000 -0.00000 -3.14133 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.14151 -0.00000 -0.00000 0.00000 0.00000 -3.14151 D97 -0.00023 -0.00000 -0.00000 0.00000 0.00000 -0.00023 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14121 -0.00000 -0.00000 0.00000 0.00000 3.14121 D100 -0.00026 -0.00000 -0.00000 0.00000 0.00000 -0.00026 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D104 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D105 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-8.054200D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732977 5.276224 7.319061 2 9 0 -1.124213 7.878411 3.771775 3 9 0 3.834145 9.718473 3.960909 4 8 0 3.139136 5.677430 4.877611 5 1 0 3.376322 5.429710 3.957943 6 7 0 5.318631 7.406513 0.969554 7 7 0 4.495097 6.001971 2.519049 8 7 0 4.997059 7.113098 3.110136 9 7 0 2.016957 7.547548 8.471804 10 7 0 -0.448104 9.374165 15.437739 11 6 0 4.708271 6.228157 1.237145 12 6 0 5.478270 7.936422 2.169364 13 6 0 4.934058 7.260095 4.554966 14 6 0 3.530423 6.987309 5.059259 15 6 0 2.380805 8.044520 4.920489 16 6 0 1.044587 7.520272 4.566439 17 6 0 0.090857 8.347828 4.105433 18 6 0 0.283459 9.778361 4.193773 19 6 0 1.558928 10.217530 4.182565 20 6 0 2.589592 9.395877 4.384296 21 6 0 3.039574 7.615161 6.291353 22 6 0 2.290472 6.927918 7.363238 23 6 0 1.089996 5.482139 8.895545 24 6 0 1.333190 6.743675 9.357341 25 6 0 0.942602 7.293542 10.668631 26 6 0 0.246646 6.522429 11.606424 27 6 0 -0.113162 7.052112 12.832602 28 6 0 0.221115 8.374169 13.142852 29 6 0 0.916088 9.154769 12.215179 30 6 0 1.270768 8.614328 10.991109 31 6 0 -0.149256 8.927514 14.412529 32 1 0 4.413422 5.519002 0.476990 33 1 0 5.925099 8.892313 2.399094 34 1 0 0.837681 6.466688 4.694706 35 1 0 -0.579340 10.398590 4.430558 36 1 0 3.646625 8.420325 6.691222 37 1 0 0.580413 4.667294 9.387220 38 1 0 -0.020249 5.496181 11.383079 39 1 0 -0.652095 6.446655 13.551916 40 1 0 1.174993 10.179340 12.455915 41 1 0 1.809033 9.212608 10.267110 42 1 0 5.278726 8.256713 4.810841 43 1 0 5.595402 6.522618 5.016233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245774 0.000000 3 F 5.951947 5.292156 0.000000 4 O 2.845862 4.923752 4.201596 0.000000 5 H 3.744497 5.126950 4.313131 0.981535 0.000000 6 N 7.596795 7.041688 4.061658 4.797170 4.075634 7 N 5.585350 6.055328 4.040817 2.739849 1.910382 8 N 5.634128 6.204308 2.977274 2.938875 2.485833 9 N 2.562884 5.662746 5.325717 4.204147 5.167983 10 N 9.352174 11.780879 12.254543 11.749487 12.726770 11 C 6.837269 6.570050 4.512792 4.002308 3.132786 12 C 6.900960 6.794400 3.014711 4.231925 3.728378 13 C 4.671497 6.139898 2.757958 2.414678 2.476547 14 C 3.356386 4.910938 2.959371 1.379088 1.913834 15 C 3.719717 3.692192 2.415597 2.485965 2.958848 16 C 3.617535 2.337402 3.602831 2.807140 3.190252 17 C 4.739063 1.344647 3.988955 4.125445 4.396755 18 C 5.669019 2.401965 3.558818 5.043825 5.341553 19 C 5.855289 3.583222 2.339829 4.857228 5.126071 20 C 5.130125 4.058354 1.353601 3.791069 4.065858 21 C 2.869496 4.873879 3.238246 2.400704 3.214716 22 C 1.743802 5.046000 4.663257 2.909002 3.875530 23 C 1.714972 6.074361 7.058861 4.514522 5.441503 24 C 2.543192 6.206852 6.650239 4.946342 5.920675 25 C 3.989221 7.223601 7.696418 6.400976 7.377682 26 C 4.705708 8.068436 9.029881 7.372751 8.335956 27 C 6.079567 9.154429 10.069640 8.703394 9.673068 28 C 6.767535 9.480125 9.958374 9.170685 10.148286 29 C 6.299396 8.779692 8.773016 8.418654 9.386733 30 C 4.984026 7.641747 7.563977 7.034986 8.002535 31 C 8.197073 10.736704 11.212915 10.596756 11.574226 32 H 7.352392 6.862057 5.487150 4.584143 3.633261 33 H 7.406488 7.252934 2.737498 4.923424 4.573390 34 H 3.017615 2.587236 4.482339 2.439893 2.839515 35 H 6.318932 2.661238 4.490209 6.026299 6.368705 36 H 3.733846 5.619407 3.029020 3.327192 4.060500 37 H 2.444684 6.689562 8.096051 5.282425 6.154302 38 H 4.431526 8.051441 9.368710 7.234341 8.165400 39 H 6.775467 9.895654 11.082353 9.497826 10.454981 40 H 7.123143 9.273344 8.913396 9.030822 9.981000 41 H 4.918526 7.250751 6.642676 6.581288 7.521456 42 H 5.267525 6.497723 2.223947 3.351866 3.512624 43 H 4.666353 6.967071 3.798581 2.601308 2.690491 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197848 6.630632 6.149572 0.000000 10 N 15.698894 14.237257 13.664992 7.611656 0.000000 11 C 1.353761 1.319045 2.091558 7.830980 15.431864 12 C 1.321300 2.197955 1.339581 7.200879 14.602698 13 C 3.608950 2.433212 1.453655 4.892210 12.323623 14 C 4.483204 2.890356 2.442525 3.774905 11.368315 15 C 4.964652 3.795939 3.315073 3.604331 10.971929 16 C 5.587305 4.289880 4.231861 4.024689 11.128800 17 C 6.168422 5.236124 5.156161 4.838957 11.391444 18 C 6.432278 5.899468 5.522311 5.126704 11.274987 19 C 5.688640 5.399937 4.754824 5.073083 11.463786 20 C 4.802675 4.316097 3.553935 4.522384 11.463275 21 C 5.793029 4.353299 3.768814 2.409291 9.945570 22 C 7.090698 5.402214 5.044679 1.299104 8.870259 23 C 9.187269 7.247389 7.169110 2.303199 7.766203 24 C 9.310106 7.570338 7.251757 1.377652 6.860300 25 C 10.641170 8.983544 8.579163 2.458619 5.385856 26 C 11.817345 10.044929 9.752037 3.743088 4.826390 27 C 13.052275 11.344965 10.983825 4.878465 3.505831 28 C 13.232922 11.694419 11.182814 5.072183 2.591207 29 C 12.202577 10.805757 10.184526 4.219944 3.506286 30 C 10.875458 9.433796 8.845828 2.835792 4.827462 31 C 14.591944 13.098996 12.550727 6.472171 1.157524 32 H 2.150516 2.099984 3.132927 8.589243 16.196318 33 H 2.149183 3.226975 2.128954 7.345732 14.520887 34 H 5.902453 4.280904 4.497681 4.101880 11.203545 35 H 7.464391 6.980977 6.605619 5.585774 11.055529 36 H 6.046562 4.896466 4.044341 2.566716 9.704544 37 H 10.040475 8.017349 8.055465 3.346268 7.734421 38 H 11.857256 9.960683 9.809658 4.102906 5.626907 39 H 13.960184 12.182589 11.890663 5.843230 3.488302 40 H 12.521773 11.278955 10.552422 4.848544 3.489129 41 H 10.100683 8.806564 8.111333 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954261 12.123376 43 H 4.151323 2.778070 2.083239 5.079048 12.379946 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070896 3.611983 1.516217 0.000000 15 C 4.720519 4.144232 2.695928 1.567984 0.000000 16 C 5.116282 5.057341 3.898180 2.589653 1.478400 17 C 5.834432 5.739498 4.984159 3.819870 2.449525 18 C 6.397230 5.871714 5.300961 4.368273 2.816590 19 C 5.874433 4.961620 4.502955 3.884548 2.437619 20 C 4.942449 3.921784 3.176037 2.672440 1.468761 21 C 5.500304 4.800129 2.594259 1.467374 1.580378 22 C 6.623023 6.177011 3.871082 2.617121 2.687375 23 C 8.502914 8.397736 6.064533 4.789395 4.902352 24 C 8.808775 8.382801 6.024595 4.833290 4.740818 25 C 10.211182 9.655212 7.301352 6.185115 5.972733 26 C 11.292238 10.882434 8.499355 7.339255 7.181443 27 C 12.584901 12.072727 9.697264 8.585148 8.355015 28 C 12.902937 12.175661 9.859248 8.844171 8.507654 29 C 11.977602 11.100283 8.855096 7.920847 7.522669 30 C 10.613673 9.797235 7.528451 6.552867 6.197523 31 C 14.299400 13.510973 11.215699 10.236605 9.863048 32 H 1.080589 3.137188 4.464567 4.892117 5.500405 33 H 3.150956 1.079889 2.879945 4.054626 4.431502 34 H 5.195488 5.483843 4.174844 2.766731 2.218505 35 H 7.453135 6.918808 6.345328 5.377941 3.813677 36 H 5.973245 4.902682 2.750856 2.174935 2.208852 37 H 9.268183 9.315237 7.001965 5.728549 5.882071 38 H 11.217605 11.003683 8.618566 7.404150 7.350113 39 H 13.432603 13.013964 10.621294 9.482140 9.287259 40 H 12.407929 11.373742 9.223749 8.393308 7.924272 41 H 9.942474 8.981394 6.797549 5.919193 5.502518 42 H 4.148706 2.668296 1.085134 2.174779 2.907748 43 H 3.892969 3.180758 1.092710 2.117057 3.557947 16 17 18 19 20 16 C 0.000000 17 C 1.344238 0.000000 18 C 2.411880 1.446141 0.000000 19 C 2.772564 2.378438 1.349006 0.000000 20 C 2.436824 2.723940 2.345388 1.333446 0.000000 21 C 2.638997 3.742991 4.083558 3.662189 2.647697 22 C 3.118524 4.179443 4.711543 4.633938 3.879998 23 C 4.785102 5.670593 6.419867 6.697463 6.157719 24 C 4.862010 5.630208 6.080600 6.236741 5.774418 25 C 6.107254 6.701683 6.966533 7.141332 6.828269 26 C 7.154983 7.721478 8.096286 8.395805 8.118204 27 C 8.359964 8.825190 9.067475 9.361565 9.174529 28 C 8.658066 9.038396 9.058789 9.245240 9.130492 29 C 7.822488 8.191468 8.070443 8.128075 8.011335 30 C 6.521081 6.991119 6.966601 7.000683 6.782337 31 C 10.017538 10.326177 10.263243 10.451517 10.406062 32 H 5.663721 6.312878 7.000944 6.629902 5.798582 33 H 5.513555 6.102986 5.986155 4.899022 3.914104 34 H 1.081342 2.108004 3.394890 3.853739 3.427199 35 H 3.307615 2.181855 1.088657 2.160203 3.324110 36 H 3.477845 4.397164 4.403680 3.725827 2.718626 37 H 5.620931 6.456259 7.292674 7.671444 7.171161 38 H 7.190090 7.817185 8.373496 8.753990 8.426261 39 H 9.207072 9.664496 9.977493 10.338900 10.161284 40 H 8.326553 8.617444 8.319773 8.282342 8.232008 41 H 5.995500 6.454939 6.287517 6.172042 5.937201 42 H 4.304651 5.236401 5.258220 4.251639 2.951453 43 H 4.680550 5.870346 6.284349 5.535386 4.205930 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365237 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447337 6.306966 5.211372 4.269111 2.794650 29 C 6.478526 5.512634 4.953627 3.762258 2.420058 30 C 5.120030 4.128586 3.772886 2.484439 1.398628 31 C 8.822947 7.722899 6.621440 5.702782 4.228332 32 H 6.331521 7.342505 9.050889 9.478834 10.911697 33 H 5.010694 6.458490 8.787001 8.609267 9.786041 34 H 2.952389 3.073173 4.322042 4.697065 6.031789 35 H 4.930170 5.374197 6.847940 6.425681 7.132404 36 H 1.084756 2.125567 4.475302 3.907855 4.939753 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228584 6.869501 5.064283 4.650165 3.402000 40 H 6.932063 6.144217 5.894671 4.629253 3.402384 41 H 4.457881 3.726132 4.039134 2.673899 2.143534 42 H 2.759947 4.148504 6.475224 6.207028 7.351420 43 H 3.058078 4.073729 6.035756 6.087737 7.361554 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421101 1.397462 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433683 2.452539 3.717616 32 H 11.926156 13.247699 13.643734 12.776355 11.401931 33 H 11.074119 12.194467 12.175067 11.023367 9.775623 34 H 6.937166 8.214144 8.682730 7.986829 6.666679 35 H 8.197557 9.055969 8.980149 8.023948 7.046086 36 H 6.270652 7.329703 7.304777 6.205590 4.916437 37 H 2.911666 4.247242 5.289120 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144392 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631889 9.740234 9.747596 8.640795 7.374776 43 H 8.487627 9.693487 9.917315 8.980481 7.666606 31 32 33 34 35 31 C 0.000000 32 H 15.054409 0.000000 33 H 13.461859 4.166398 0.000000 34 H 10.073023 5.610095 6.085665 0.000000 35 H 10.098950 8.023014 6.978785 4.187789 0.000000 36 H 8.618847 6.900894 4.882273 3.961432 5.184874 37 H 6.628396 9.737020 9.759629 5.032265 7.665591 38 H 4.579111 11.772882 11.295701 6.812654 8.525477 39 H 2.673605 14.052533 13.176728 8.981648 9.940939 40 H 2.673769 13.255219 11.196410 8.610106 8.217793 41 H 4.593547 10.782950 8.885396 6.287709 6.416870 42 H 11.050130 5.198661 2.576492 4.789630 6.248935 43 H 11.272755 4.796775 3.545923 4.768901 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634011 2.243057 0.000000 39 H 8.333276 4.693602 2.450813 0.000000 40 H 6.514198 6.336645 4.950915 4.297953 0.000000 41 H 4.097734 4.789948 4.289929 4.949505 2.475368 42 H 2.495267 7.476719 8.882229 10.717151 8.887310 43 H 3.194466 6.906365 8.551365 10.578037 9.394706 41 42 43 41 H 0.000000 42 H 6.536312 0.000000 43 H 7.010303 1.774698 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): 0.3202109 0.0637646 0.0616382 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 2859.4089707882 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000020 0.000006 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 343. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3426 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2813. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2052 692. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000000941 -0.000000040 -0.000000437 2 9 0.000000737 0.000001924 -0.000000401 3 9 0.000001562 -0.000000067 0.000000587 4 8 -0.000000531 0.000000090 -0.000000168 5 1 -0.000000355 0.000000075 -0.000000282 6 7 0.000000761 -0.000000047 0.000000245 7 7 0.000000196 0.000000191 0.000000108 8 7 0.000000379 -0.000000506 0.000000167 9 7 -0.000000448 -0.000000253 0.000000098 10 7 -0.000000624 -0.000000652 -0.000000408 11 6 0.000000227 -0.000000224 0.000000227 12 6 0.000000939 -0.000000478 0.000001191 13 6 0.000000263 -0.000000761 0.000000260 14 6 0.000000274 -0.000000123 -0.000000023 15 6 0.000000522 -0.000000028 0.000000165 16 6 0.000000213 0.000000884 -0.000000288 17 6 0.000000746 0.000001866 -0.000000296 18 6 0.000001390 0.000000941 0.000000298 19 6 0.000000990 0.000000867 0.000000381 20 6 0.000001116 0.000000421 0.000000390 21 6 0.000000137 -0.000000302 0.000000150 22 6 -0.000000344 -0.000000122 -0.000000061 23 6 -0.000001185 0.000000177 -0.000000535 24 6 -0.000000625 -0.000000142 -0.000000354 25 6 -0.000000698 -0.000000247 -0.000000273 26 6 -0.000001106 -0.000000106 -0.000000486 27 6 -0.000001133 -0.000000143 -0.000000493 28 6 -0.000000740 -0.000000349 -0.000000069 29 6 -0.000000296 -0.000000551 0.000000118 30 6 -0.000000273 -0.000000442 0.000000010 31 6 -0.000000682 -0.000000459 0.000000106 32 1 0.000000177 0.000000317 -0.000000114 33 1 0.000001268 -0.000000597 0.000000793 34 1 -0.000000106 0.000000876 -0.000000397 35 1 0.000001684 0.000001524 0.000000068 36 1 0.000000411 -0.000000506 0.000000390 37 1 -0.000001575 0.000000163 -0.000000829 38 1 -0.000001520 -0.000000009 -0.000000736 39 1 -0.000001512 -0.000000145 -0.000000665 40 1 0.000000118 -0.000000632 0.000000308 41 1 0.000000114 -0.000000488 0.000000247 42 1 0.000000588 -0.000000885 0.000000632 43 1 -0.000000117 -0.000001012 0.000000378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001924 RMS 0.000000661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000481 RMS 0.000000112 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 106 107 109 111 116 117 118 124 142 DE= 2.91D-11 DEPred=-8.05D-12 R=-3.61D+00 Trust test=-3.61D+00 RLast= 6.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00029 0.00164 0.00273 0.00364 0.00646 Eigenvalues --- 0.01015 0.01260 0.01470 0.01648 0.01786 Eigenvalues --- 0.01842 0.01882 0.01956 0.02002 0.02037 Eigenvalues --- 0.02115 0.02160 0.02170 0.02187 0.02204 Eigenvalues --- 0.02221 0.02233 0.02285 0.02292 0.02406 Eigenvalues --- 0.02481 0.02507 0.02551 0.02655 0.02791 Eigenvalues --- 0.02816 0.03365 0.03686 0.03892 0.05311 Eigenvalues --- 0.05565 0.05705 0.06089 0.06706 0.06958 Eigenvalues --- 0.07560 0.07713 0.09180 0.09644 0.12407 Eigenvalues --- 0.12944 0.14022 0.15491 0.15778 0.15863 Eigenvalues --- 0.15929 0.15956 0.16002 0.16015 0.16174 Eigenvalues --- 0.16334 0.17396 0.19205 0.20674 0.21045 Eigenvalues --- 0.22081 0.22179 0.22651 0.22944 0.23817 Eigenvalues --- 0.24020 0.24238 0.24321 0.24579 0.24992 Eigenvalues --- 0.25271 0.25548 0.26102 0.26760 0.28062 Eigenvalues --- 0.28867 0.29810 0.30699 0.31654 0.32272 Eigenvalues --- 0.33006 0.33648 0.34396 0.34977 0.35159 Eigenvalues --- 0.35201 0.35287 0.35411 0.35445 0.35481 Eigenvalues --- 0.35535 0.35580 0.35734 0.35930 0.36008 Eigenvalues --- 0.36049 0.36191 0.36287 0.40711 0.41934 Eigenvalues --- 0.42756 0.43041 0.45825 0.46104 0.46774 Eigenvalues --- 0.47013 0.47989 0.48302 0.49153 0.50501 Eigenvalues --- 0.50940 0.51585 0.51765 0.52935 0.53556 Eigenvalues --- 0.56052 0.56933 0.58217 0.60445 0.63389 Eigenvalues --- 0.64756 0.71619 1.33196 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-2.70346305D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.13999 0.86001 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001600 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.24083 0.00000 0.00000 -0.00000 -0.00000 3.24083 R3 2.54101 -0.00000 0.00000 0.00000 0.00000 2.54102 R4 2.55794 0.00000 0.00000 -0.00000 -0.00000 2.55794 R5 1.85483 0.00000 0.00000 -0.00000 0.00000 1.85483 R6 2.60610 -0.00000 -0.00000 0.00000 -0.00000 2.60610 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49690 R9 2.56053 -0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 -0.00000 -0.00000 2.49263 R11 2.53144 -0.00000 -0.00000 -0.00000 -0.00000 2.53144 R12 2.74701 -0.00000 -0.00000 0.00000 -0.00000 2.74701 R13 2.45495 0.00000 -0.00000 0.00000 -0.00000 2.45495 R14 2.60338 -0.00000 -0.00000 0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 -0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 -0.00000 -0.00000 -0.00000 -0.00000 2.05061 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96306 0.00000 0.00000 -0.00000 0.00000 2.96306 R22 2.77293 0.00000 -0.00000 0.00000 -0.00000 2.77293 R23 2.79377 0.00000 -0.00000 0.00000 -0.00000 2.79377 R24 2.77556 0.00000 0.00000 -0.00000 -0.00000 2.77556 R25 2.98648 -0.00000 -0.00000 0.00000 0.00000 2.98648 R26 2.54024 0.00000 0.00000 -0.00000 0.00000 2.54024 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73281 -0.00000 -0.00000 0.00000 -0.00000 2.73281 R29 2.54925 -0.00000 -0.00000 0.00000 0.00000 2.54925 R30 2.05726 -0.00000 -0.00000 0.00000 -0.00000 2.05726 R31 2.51985 0.00000 0.00000 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-2.52081 -0.00000 -0.00000 -0.00000 -0.00000 -2.52081 D56 0.49078 0.00000 -0.00000 -0.00000 -0.00000 0.49078 D57 1.19138 0.00000 -0.00000 -0.00000 -0.00000 1.19138 D58 -2.08021 0.00000 0.00000 -0.00000 -0.00000 -2.08021 D59 -0.21487 0.00000 -0.00000 0.00000 -0.00000 -0.21488 D60 -2.56671 0.00000 0.00000 -0.00000 -0.00000 -2.56671 D61 2.31336 -0.00000 -0.00000 0.00000 -0.00000 2.31336 D62 -0.03848 0.00000 -0.00000 0.00000 -0.00000 -0.03848 D63 3.13313 0.00000 0.00000 -0.00000 -0.00000 3.13313 D64 -0.20400 -0.00000 -0.00000 0.00000 -0.00000 -0.20400 D65 -0.02304 -0.00000 -0.00000 0.00000 -0.00000 -0.02304 D66 2.92301 -0.00000 -0.00000 0.00000 -0.00000 2.92301 D67 -2.84901 0.00000 -0.00000 0.00000 -0.00000 -2.84901 D68 0.46869 -0.00000 -0.00000 -0.00000 -0.00000 0.46869 D69 0.48420 0.00000 0.00000 -0.00000 -0.00000 0.48420 D70 -2.48129 0.00000 -0.00000 -0.00000 -0.00000 -2.48129 D71 -0.25702 -0.00000 -0.00000 0.00000 0.00000 -0.25702 D72 2.69608 0.00000 0.00000 0.00000 0.00000 2.69608 D73 2.76701 0.00000 0.00000 -0.00000 0.00000 2.76701 D74 -0.24009 -0.00000 0.00000 -0.00000 0.00000 -0.24008 D75 -0.09114 0.00000 0.00002 -0.00001 0.00001 -0.09113 D76 3.02334 0.00000 0.00002 -0.00001 0.00001 3.02336 D77 1.24784 0.00000 0.00002 -0.00001 0.00001 1.24785 D78 -1.92086 0.00000 0.00002 -0.00001 0.00001 -1.92085 D79 -2.68774 0.00000 0.00002 -0.00001 0.00001 -2.68774 D80 0.42674 0.00000 0.00002 -0.00001 0.00001 0.42675 D81 0.00534 -0.00000 -0.00000 0.00000 0.00000 0.00534 D82 -3.13557 -0.00000 -0.00000 0.00000 -0.00000 -3.13557 D83 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D84 -0.00094 -0.00000 -0.00000 0.00000 0.00000 -0.00094 D85 3.14123 0.00000 0.00001 0.00001 0.00002 3.14124 D86 -0.00038 0.00000 0.00001 0.00001 0.00002 -0.00036 D87 -0.00107 0.00000 0.00001 0.00001 0.00002 -0.00106 D88 3.14051 0.00000 0.00001 0.00001 0.00002 3.14053 D89 -3.14151 0.00000 0.00000 -0.00000 0.00000 -3.14150 D90 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00025 D91 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D92 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D93 -3.14144 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D94 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D95 0.00014 -0.00000 -0.00000 0.00000 -0.00000 0.00014 D96 -3.14151 0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00023 0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D98 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D99 3.14121 0.00000 -0.00000 -0.00000 -0.00000 3.14120 D100 -0.00026 0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D101 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 0.00000 0.00000 -3.14127 D103 3.14158 0.00000 -0.00000 -0.00000 -0.00000 3.14158 D104 0.00019 -0.00000 -0.00000 0.00000 -0.00000 0.00019 D105 0.00013 0.00000 0.00000 -0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D108 -0.00022 0.00000 0.00000 -0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 0.00000 0.00000 3.14140 D111 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.609570D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732989 5.276216 7.319066 2 9 0 -1.124210 7.878424 3.771794 3 9 0 3.834156 9.718469 3.960916 4 8 0 3.139134 5.677426 4.877607 5 1 0 3.376317 5.429707 3.957938 6 7 0 5.318617 7.406520 0.969548 7 7 0 4.495087 6.001972 2.519040 8 7 0 4.997055 7.113095 3.110130 9 7 0 2.016964 7.547543 8.471805 10 7 0 -0.448128 9.374177 15.437723 11 6 0 4.708255 6.228164 1.237136 12 6 0 5.478264 7.936422 2.169360 13 6 0 4.934061 7.260085 4.554961 14 6 0 3.530427 6.987303 5.059259 15 6 0 2.380812 8.044519 4.920495 16 6 0 1.044591 7.520276 4.566449 17 6 0 0.090863 8.347837 4.105449 18 6 0 0.283471 9.778369 4.193791 19 6 0 1.558941 10.217535 4.182580 20 6 0 2.589603 9.395876 4.384305 21 6 0 3.039585 7.615153 6.291356 22 6 0 2.290482 6.927911 7.363240 23 6 0 1.090005 5.482134 8.895548 24 6 0 1.333196 6.743670 9.357342 25 6 0 0.942603 7.293540 10.668629 26 6 0 0.246662 6.522423 11.606430 27 6 0 -0.113153 7.052109 12.832604 28 6 0 0.221103 8.374174 13.142844 29 6 0 0.916062 9.154778 12.215164 30 6 0 1.270749 8.614334 10.991097 31 6 0 -0.149275 8.927523 14.412517 32 1 0 4.413401 5.519014 0.476978 33 1 0 5.925096 8.892311 2.399092 34 1 0 0.837682 6.466692 4.694715 35 1 0 -0.579326 10.398601 4.430579 36 1 0 3.646641 8.420314 6.691225 37 1 0 0.580420 4.667289 9.387223 38 1 0 -0.020215 5.496168 11.383094 39 1 0 -0.652074 6.446649 13.551923 40 1 0 1.174951 10.179355 12.455892 41 1 0 1.809003 9.212618 10.267093 42 1 0 5.278734 8.256700 4.810839 43 1 0 5.595405 6.522604 5.016221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245781 0.000000 3 F 5.951948 5.292157 0.000000 4 O 2.845863 4.923751 4.201596 0.000000 5 H 3.744499 5.126949 4.313131 0.981535 0.000000 6 N 7.596796 7.041683 4.061652 4.797170 4.075634 7 N 5.585352 6.055325 4.040815 2.739850 1.910382 8 N 5.634128 6.204307 2.977272 2.938876 2.485833 9 N 2.562884 5.662734 5.325713 4.204148 5.167984 10 N 9.352174 11.780843 12.254534 11.749489 12.726771 11 C 6.837272 6.570046 4.512789 4.002309 3.132787 12 C 6.900960 6.794396 3.014707 4.231925 3.728379 13 C 4.671495 6.139897 2.757958 2.414678 2.476547 14 C 3.356386 4.910937 2.959371 1.379088 1.913834 15 C 3.719720 3.692192 2.415597 2.485965 2.958848 16 C 3.617540 2.337402 3.602832 2.807139 3.190252 17 C 4.739069 1.344647 3.988955 4.125444 4.396754 18 C 5.669024 2.401965 3.558817 5.043823 5.341552 19 C 5.855294 3.583223 2.339829 4.857228 5.126071 20 C 5.130128 4.058354 1.353601 3.791069 4.065858 21 C 2.869496 4.873878 3.238245 2.400704 3.214716 22 C 1.743802 5.045997 4.663256 2.909003 3.875531 23 C 1.714972 6.074357 7.058859 4.514524 5.441504 24 C 2.543192 6.206840 6.650236 4.946344 5.920676 25 C 3.989221 7.223582 7.696413 6.400978 7.377684 26 C 4.705708 8.068429 9.029878 7.372752 8.335958 27 C 6.079567 9.154414 10.069635 8.703396 9.673070 28 C 6.767535 9.480095 9.958367 9.170687 10.148288 29 C 6.299396 8.779652 8.773006 8.418657 9.386735 30 C 4.984026 7.641710 7.563968 7.034988 8.002537 31 C 8.197073 10.736670 11.212907 10.596758 11.574227 32 H 7.352396 6.862053 5.487146 4.584144 3.633263 33 H 7.406487 7.252930 2.737492 4.923424 4.573390 34 H 3.017620 2.587236 4.482339 2.439892 2.839515 35 H 6.318939 2.661237 4.490209 6.026298 6.368704 36 H 3.733845 5.619407 3.029018 3.327192 4.060500 37 H 2.444684 6.689559 8.096050 5.282427 6.154304 38 H 4.431526 8.051449 9.368709 7.234342 8.165402 39 H 6.775467 9.895646 11.082350 9.497828 10.454983 40 H 7.123143 9.273294 8.913383 9.030825 9.981002 41 H 4.918526 7.250704 6.642665 6.581291 7.521457 42 H 5.267523 6.497723 2.223948 3.351866 3.512623 43 H 4.666351 6.967071 3.798582 2.601308 2.690490 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197845 6.630633 6.149573 0.000000 10 N 15.698890 14.237259 13.664995 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830979 15.431862 12 C 1.321300 2.197955 1.339580 7.200877 14.602696 13 C 3.608950 2.433212 1.453655 4.892213 12.323630 14 C 4.483202 2.890356 2.442524 3.774905 11.368316 15 C 4.964647 3.795937 3.315072 3.604327 10.971918 16 C 5.587302 4.289878 4.231860 4.024680 11.128781 17 C 6.168417 5.236121 5.156159 4.838946 11.391415 18 C 6.432271 5.899464 5.522308 5.126694 11.274956 19 C 5.688632 5.399933 4.754821 5.073075 11.463762 20 C 4.802668 4.316094 3.553933 4.522378 11.463260 21 C 5.793027 4.353298 3.768813 2.409291 9.945569 22 C 7.090696 5.402215 5.044679 1.299104 8.870258 23 C 9.187269 7.247391 7.169111 2.303199 7.766203 24 C 9.310105 7.570340 7.251758 1.377652 6.860300 25 C 10.641168 8.983546 8.579164 2.458619 5.385856 26 C 11.817344 10.044931 9.752038 3.743088 4.826391 27 C 13.052273 11.344966 10.983826 4.878465 3.505832 28 C 13.232919 11.694421 11.182817 5.072183 2.591206 29 C 12.202573 10.805759 10.184529 4.219944 3.506285 30 C 10.875454 9.433798 8.845831 2.835792 4.827462 31 C 14.591940 13.098998 12.550730 6.472171 1.157524 32 H 2.150516 2.099985 3.132928 8.589243 16.196316 33 H 2.149183 3.226976 2.128954 7.345729 14.520885 34 H 5.902451 4.280904 4.497681 4.101871 11.203526 35 H 7.464383 6.980973 6.605615 5.585764 11.055492 36 H 6.046558 4.896464 4.044339 2.566718 9.704547 37 H 10.040476 8.017352 8.055466 3.346268 7.734421 38 H 11.857256 9.960685 9.809658 4.102906 5.626907 39 H 13.960182 12.182591 11.890663 5.843230 3.488303 40 H 12.521769 11.278957 10.552426 4.848544 3.489128 41 H 10.100679 8.806567 8.111337 2.457393 5.644126 42 H 3.934453 3.309116 2.068717 4.954263 12.123381 43 H 4.151324 2.778070 2.083239 5.079055 12.379962 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538637 0.000000 14 C 4.070896 3.611981 1.516217 0.000000 15 C 4.720515 4.144229 2.695928 1.567984 0.000000 16 C 5.116279 5.057338 3.898180 2.589652 1.478400 17 C 5.834427 5.739494 4.984158 3.819870 2.449525 18 C 6.397224 5.871708 5.300961 4.368273 2.816590 19 C 5.874427 4.961614 4.502955 3.884549 2.437620 20 C 4.942445 3.921779 3.176037 2.672440 1.468761 21 C 5.500303 4.800127 2.594259 1.467374 1.580379 22 C 6.623022 6.177009 3.871083 2.617121 2.687374 23 C 8.502916 8.397735 6.064534 4.789396 4.902352 24 C 8.808775 8.382799 6.024597 4.833291 4.740814 25 C 10.211182 9.655211 7.301356 6.185116 5.972727 26 C 11.292238 10.882432 8.499356 7.339256 7.181441 27 C 12.584901 12.072726 9.697267 8.585148 8.355011 28 C 12.902936 12.175660 9.859254 8.844172 8.507646 29 C 11.977600 11.100282 8.855105 7.920848 7.522657 30 C 10.613671 9.797234 7.528459 6.552869 6.197511 31 C 14.299399 13.510972 11.215706 10.236606 9.863038 32 H 1.080589 3.137188 4.464567 4.892117 5.500403 33 H 3.150956 1.079889 2.879945 4.054625 4.431498 34 H 5.195487 5.483842 4.174844 2.766731 2.218505 35 H 7.453129 6.918802 6.345327 5.377942 3.813678 36 H 5.973243 4.902678 2.750855 2.174934 2.208852 37 H 9.268185 9.315237 7.001966 5.728549 5.882070 38 H 11.217607 11.003681 8.618564 7.404149 7.350116 39 H 13.432604 13.013962 10.621295 9.482140 9.287257 40 H 12.407926 11.373741 9.223760 8.393310 7.924256 41 H 9.942472 8.981393 6.797560 5.919195 5.502502 42 H 4.148706 2.668296 1.085134 2.174779 2.907748 43 H 3.892970 3.180758 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344238 0.000000 18 C 2.411879 1.446141 0.000000 19 C 2.772565 2.378439 1.349006 0.000000 20 C 2.436824 2.723940 2.345387 1.333446 0.000000 21 C 2.638997 3.742991 4.083558 3.662190 2.647697 22 C 3.118522 4.179440 4.711541 4.633938 3.879997 23 C 4.785100 5.670591 6.419864 6.697462 6.157718 24 C 4.862002 5.630198 6.080591 6.236735 5.774413 25 C 6.107243 6.701667 6.966517 7.141320 6.828262 26 C 7.154979 7.721472 8.096280 8.395801 8.118201 27 C 8.359956 8.825178 9.067463 9.361556 9.174523 28 C 8.658049 9.038372 9.058764 9.245222 9.130480 29 C 7.822465 8.191434 8.070407 8.128048 8.011319 30 C 6.521059 6.991088 6.966568 7.000658 6.782322 31 C 10.017520 10.326150 10.263215 10.451495 10.406048 32 H 5.663718 6.312874 7.000937 6.629896 5.798577 33 H 5.513551 6.102981 5.986149 4.899015 3.914098 34 H 1.081343 2.108004 3.394890 3.853740 3.427200 35 H 3.307615 2.181855 1.088657 2.160202 3.324110 36 H 3.477844 4.397163 4.403680 3.725827 2.718626 37 H 5.620929 6.456256 7.292671 7.671443 7.171160 38 H 7.190095 7.817191 8.373502 8.753995 8.426263 39 H 9.207068 9.664490 9.977487 10.338896 10.161281 40 H 8.326524 8.617402 8.319726 8.282307 8.231986 41 H 5.995472 6.454898 6.287473 6.172009 5.937180 42 H 4.304650 5.236400 5.258220 4.251640 2.951454 43 H 4.680550 5.870346 6.284349 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447338 6.306966 5.211372 4.269112 2.794650 29 C 6.478526 5.512634 4.953627 3.762258 2.420058 30 C 5.120031 4.128586 3.772886 2.484439 1.398628 31 C 8.822947 7.722899 6.621440 5.702782 4.228332 32 H 6.331521 7.342505 9.050892 9.478835 10.911697 33 H 5.010691 6.458487 8.787000 8.609265 9.786039 34 H 2.952388 3.073171 4.322039 4.697057 6.031777 35 H 4.930171 5.374196 6.847939 6.425672 7.132387 36 H 1.084756 2.125568 4.475303 3.907856 4.939756 37 H 4.931712 3.482991 1.079533 2.208829 2.944551 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228584 6.869501 5.064282 4.650165 3.402000 40 H 6.932063 6.144217 5.894671 4.629253 3.402384 41 H 4.457882 3.726133 4.039134 2.673899 2.143534 42 H 2.759946 4.148504 6.475224 6.207030 7.351423 43 H 3.058079 4.073731 6.035759 6.087743 7.361564 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433683 2.452539 3.717616 32 H 11.926157 13.247700 13.643733 12.776352 11.401928 33 H 11.074116 12.194464 12.175065 11.023365 9.775621 34 H 6.937162 8.214136 8.682715 7.986808 6.666659 35 H 8.197552 9.055957 8.980120 8.023905 7.046048 36 H 6.270653 7.329705 7.304781 6.205595 4.916443 37 H 2.911666 4.247242 5.289121 5.314835 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631889 9.740235 9.747601 8.640803 7.374784 43 H 8.487632 9.693495 9.917329 8.980499 7.666624 31 32 33 34 35 31 C 0.000000 32 H 15.054408 0.000000 33 H 13.461857 4.166399 0.000000 34 H 10.073006 5.610095 6.085663 0.000000 35 H 10.098916 8.023007 6.978778 4.187790 0.000000 36 H 8.618851 6.900893 4.882268 3.961431 5.184875 37 H 6.628396 9.737024 9.759628 5.032262 7.665590 38 H 4.579111 11.772885 11.295698 6.812658 8.525486 39 H 2.673605 14.052535 13.176725 8.981643 9.940933 40 H 2.673769 13.255215 11.196410 8.610080 8.217738 41 H 4.593547 10.782947 8.885395 6.287684 6.416819 42 H 11.050136 5.198662 2.576492 4.789630 6.248936 43 H 11.272771 4.796775 3.545923 4.768901 7.313934 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634010 2.243057 0.000000 39 H 8.333276 4.693602 2.450812 0.000000 40 H 6.514205 6.336645 4.950915 4.297953 0.000000 41 H 4.097742 4.789948 4.289929 4.949505 2.475368 42 H 2.495265 7.476718 8.882225 10.717151 8.887321 43 H 3.194467 6.906368 8.551363 10.578042 9.394729 41 42 43 41 H 0.000000 42 H 6.536323 0.000000 43 H 7.010325 1.774698 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): 0.3202115 0.0637647 0.0616382 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 2859.4095205090 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000001 0.000003 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2291. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3308 319. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2291. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3308 319. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 A.U. after 4 cycles NFock= 4 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 -0.000000976 0.000000051 -0.000000550 2 9 0.000000715 0.000001989 -0.000000432 3 9 0.000001544 -0.000000035 0.000000610 4 8 -0.000000413 -0.000000010 -0.000000139 5 1 -0.000000382 0.000000111 -0.000000257 6 7 0.000000884 -0.000000120 0.000000576 7 7 0.000000074 -0.000000187 0.000000111 8 7 0.000000375 -0.000000429 0.000000430 9 7 -0.000000285 -0.000000227 0.000000012 10 7 -0.000000731 -0.000000504 0.000000137 11 6 0.000000391 0.000000176 0.000000126 12 6 0.000000930 -0.000000456 0.000000377 13 6 0.000000302 -0.000000709 0.000000339 14 6 0.000000039 -0.000000200 0.000000073 15 6 0.000000426 0.000000145 0.000000222 16 6 0.000000411 0.000000869 -0.000000191 17 6 0.000000719 0.000001336 -0.000000269 18 6 0.000001351 0.000001388 0.000000163 19 6 0.000001281 0.000000691 0.000000371 20 6 0.000001007 0.000000316 0.000000478 21 6 0.000000035 -0.000000219 0.000000050 22 6 -0.000000332 -0.000000137 -0.000000058 23 6 -0.000001182 0.000000034 -0.000000554 24 6 -0.000000702 -0.000000109 -0.000000308 25 6 -0.000000710 -0.000000280 -0.000000278 26 6 -0.000001221 -0.000000134 -0.000000477 27 6 -0.000001158 -0.000000237 -0.000000502 28 6 -0.000000704 -0.000000365 -0.000000090 29 6 -0.000000228 -0.000000560 0.000000082 30 6 -0.000000203 -0.000000321 0.000000099 31 6 -0.000000551 -0.000000568 -0.000000405 32 1 0.000000189 0.000000311 -0.000000010 33 1 0.000001244 -0.000000672 0.000000845 34 1 -0.000000101 0.000001030 -0.000000416 35 1 0.000001571 0.000001525 0.000000095 36 1 0.000000354 -0.000000551 0.000000409 37 1 -0.000001572 0.000000191 -0.000000806 38 1 -0.000001560 0.000000047 -0.000000753 39 1 -0.000001530 -0.000000128 -0.000000667 40 1 0.000000153 -0.000000649 0.000000333 41 1 0.000000106 -0.000000517 0.000000248 42 1 0.000000614 -0.000000868 0.000000625 43 1 -0.000000175 -0.000001017 0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001989 RMS 0.000000655 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 0.000000039 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 106 109 111 116 117 118 124 143 DE= 4.09D-12 DEPred=-2.61D-11 R=-1.57D-01 Trust test=-1.57D-01 RLast= 4.21D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00069 0.00179 0.00311 0.00366 0.00662 Eigenvalues --- 0.00993 0.01236 0.01447 0.01609 0.01811 Eigenvalues --- 0.01835 0.01883 0.01941 0.02013 0.02036 Eigenvalues --- 0.02119 0.02153 0.02170 0.02186 0.02205 Eigenvalues --- 0.02220 0.02233 0.02282 0.02292 0.02409 Eigenvalues --- 0.02470 0.02505 0.02540 0.02658 0.02790 Eigenvalues --- 0.02832 0.03371 0.03693 0.03966 0.05179 Eigenvalues --- 0.05572 0.05618 0.06050 0.06683 0.06953 Eigenvalues --- 0.07304 0.07720 0.09076 0.09614 0.12305 Eigenvalues --- 0.12936 0.13463 0.14948 0.15776 0.15844 Eigenvalues --- 0.15932 0.15941 0.16001 0.16014 0.16119 Eigenvalues --- 0.16322 0.17399 0.18931 0.20205 0.20946 Eigenvalues --- 0.21869 0.22157 0.22639 0.22751 0.23678 Eigenvalues --- 0.23774 0.24123 0.24243 0.24420 0.24978 Eigenvalues --- 0.24992 0.25513 0.25615 0.26554 0.28085 Eigenvalues --- 0.28735 0.29691 0.30386 0.31690 0.32057 Eigenvalues --- 0.32877 0.33449 0.34303 0.34958 0.35157 Eigenvalues --- 0.35184 0.35265 0.35365 0.35413 0.35481 Eigenvalues --- 0.35540 0.35586 0.35734 0.35821 0.36007 Eigenvalues --- 0.36021 0.36164 0.36264 0.40722 0.41887 Eigenvalues --- 0.42473 0.42776 0.43534 0.46034 0.46139 Eigenvalues --- 0.46915 0.47116 0.48221 0.49144 0.50345 Eigenvalues --- 0.50424 0.51073 0.51354 0.52498 0.53531 Eigenvalues --- 0.55803 0.56478 0.57112 0.60306 0.60800 Eigenvalues --- 0.64732 0.66387 1.26546 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-1.21179814D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.88287 0.11713 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002189 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.24083 0.00000 0.00000 0.00000 0.00000 3.24083 R3 2.54102 -0.00000 -0.00000 -0.00000 -0.00000 2.54101 R4 2.55794 0.00000 0.00000 0.00000 0.00000 2.55794 R5 1.85483 0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60610 -0.00000 0.00000 0.00000 0.00000 2.60610 R7 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R8 2.49690 -0.00000 -0.00000 -0.00000 -0.00000 2.49689 R9 2.56053 -0.00000 -0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53144 0.00000 0.00000 0.00000 0.00000 2.53144 R12 2.74701 0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60338 -0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R20 2.06492 -0.00000 -0.00000 -0.00000 -0.00000 2.06492 R21 2.96306 0.00000 -0.00000 0.00000 0.00000 2.96306 R22 2.77293 0.00000 0.00000 -0.00000 0.00000 2.77293 R23 2.79377 -0.00000 0.00000 -0.00000 -0.00000 2.79377 R24 2.77556 0.00000 0.00000 0.00000 0.00000 2.77556 R25 2.98648 -0.00000 -0.00000 -0.00000 -0.00000 2.98648 R26 2.54024 0.00000 -0.00000 0.00000 0.00000 2.54024 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73281 -0.00000 0.00000 -0.00000 -0.00000 2.73281 R29 2.54925 -0.00000 -0.00000 -0.00000 -0.00000 2.54925 R30 2.05726 -0.00000 0.00000 -0.00000 -0.00000 2.05726 R31 2.51985 0.00000 -0.00000 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1.86980 A3 1.79678 -0.00000 -0.00000 0.00000 0.00000 1.79679 A4 1.79616 -0.00000 -0.00000 -0.00000 -0.00000 1.79616 A5 1.90786 -0.00000 -0.00000 -0.00000 -0.00000 1.90786 A6 2.09492 -0.00000 -0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 -0.00000 -0.00000 -0.00000 -0.00000 1.95486 A9 1.99789 0.00000 0.00000 -0.00000 -0.00000 1.99789 A10 2.15941 -0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12589 -0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 -0.00000 0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 -0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93105 0.00000 0.00000 -0.00000 -0.00000 1.93105 A16 1.88965 0.00000 0.00000 0.00000 0.00000 1.88965 A17 1.90190 -0.00000 -0.00000 0.00000 0.00000 1.90190 A18 1.96151 0.00000 0.00000 0.00000 0.00000 1.96151 A19 1.87389 -0.00000 -0.00000 -0.00000 -0.00000 1.87389 A20 1.90506 0.00000 0.00000 0.00000 0.00000 1.90506 A21 1.97114 -0.00000 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3.14156 A77 3.14184 -0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00921 0.00000 -0.00000 0.00000 0.00000 0.00921 D2 3.12518 0.00000 -0.00000 0.00000 0.00000 3.12518 D3 -0.00784 -0.00000 0.00000 0.00000 0.00000 -0.00784 D4 3.14003 -0.00000 0.00000 -0.00000 0.00000 3.14003 D5 -0.81324 -0.00000 -0.00000 0.00000 0.00000 -0.81324 D6 1.73356 0.00000 -0.00000 0.00000 0.00000 1.73356 D7 2.95455 -0.00000 -0.00000 -0.00000 -0.00000 2.95455 D8 -0.00820 -0.00000 -0.00000 0.00000 0.00000 -0.00820 D9 3.13399 0.00000 -0.00000 0.00000 0.00000 3.13399 D10 0.00769 -0.00000 0.00000 -0.00000 -0.00000 0.00769 D11 -3.13187 0.00000 -0.00000 0.00000 0.00000 -3.13187 D12 -0.00009 -0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D13 3.12650 -0.00000 0.00000 -0.00000 -0.00000 3.12650 D14 0.00525 0.00000 0.00000 0.00000 0.00000 0.00525 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D17 3.13459 0.00000 0.00000 -0.00000 -0.00000 3.13459 D18 -3.12954 0.00000 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0.00000 -0.00000 -0.00000 3.04230 D55 -2.52081 -0.00000 0.00000 -0.00000 -0.00000 -2.52081 D56 0.49078 -0.00000 0.00000 -0.00000 -0.00000 0.49078 D57 1.19138 0.00000 0.00000 -0.00000 -0.00000 1.19138 D58 -2.08021 0.00000 0.00000 -0.00000 -0.00000 -2.08021 D59 -0.21488 -0.00000 0.00000 -0.00000 -0.00000 -0.21488 D60 -2.56671 0.00000 0.00000 0.00000 0.00000 -2.56671 D61 2.31336 -0.00000 0.00000 -0.00000 -0.00000 2.31336 D62 -0.03848 -0.00000 0.00000 0.00000 0.00000 -0.03848 D63 3.13313 0.00000 0.00000 0.00000 0.00000 3.13313 D64 -0.20400 -0.00000 0.00000 -0.00000 -0.00000 -0.20401 D65 -0.02304 0.00000 0.00000 -0.00000 -0.00000 -0.02304 D66 2.92301 -0.00000 0.00000 -0.00000 -0.00000 2.92300 D67 -2.84901 -0.00000 0.00000 0.00000 0.00000 -2.84901 D68 0.46869 -0.00000 0.00000 0.00000 0.00000 0.46869 D69 0.48420 0.00000 0.00000 0.00000 0.00000 0.48420 D70 -2.48129 0.00000 0.00000 0.00000 0.00000 -2.48129 D71 -0.25702 -0.00000 -0.00000 -0.00000 -0.00000 -0.25703 D72 2.69608 -0.00000 -0.00000 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0.00000 0.00000 0.00025 D91 0.00010 0.00000 -0.00000 0.00000 0.00000 0.00010 D92 -3.14133 -0.00000 -0.00000 -0.00000 -0.00000 -3.14133 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D95 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D98 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14120 0.00000 0.00000 0.00000 0.00000 3.14121 D100 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D104 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 0.00000 -0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 D108 -0.00022 0.00000 -0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 -0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 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 0.000022 0.000004 NO Predicted change in Energy=-1.430915D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733028 5.276201 7.319079 2 9 0 -1.124209 7.878433 3.771832 3 9 0 3.834162 9.718469 3.960922 4 8 0 3.139140 5.677422 4.877603 5 1 0 3.376316 5.429708 3.957932 6 7 0 5.318588 7.406528 0.969532 7 7 0 4.495076 6.001973 2.519027 8 7 0 4.997049 7.113094 3.110117 9 7 0 2.016978 7.547536 8.471807 10 7 0 -0.448181 9.374196 15.437695 11 6 0 4.708231 6.228169 1.237122 12 6 0 5.478246 7.936425 2.169345 13 6 0 4.934067 7.260079 4.554949 14 6 0 3.530436 6.987298 5.059257 15 6 0 2.380822 8.044516 4.920506 16 6 0 1.044597 7.520277 4.566468 17 6 0 0.090867 8.347842 4.105478 18 6 0 0.283478 9.778373 4.193825 19 6 0 1.558949 10.217536 4.182604 20 6 0 2.589611 9.395875 4.384319 21 6 0 3.039604 7.615145 6.291360 22 6 0 2.290505 6.927902 7.363247 23 6 0 1.090036 5.482122 8.895559 24 6 0 1.333215 6.743663 9.357346 25 6 0 0.942608 7.293538 10.668628 26 6 0 0.246655 6.522426 11.606422 27 6 0 -0.113175 7.052118 12.832590 28 6 0 0.221080 8.374182 13.142829 29 6 0 0.916052 9.154781 12.215155 30 6 0 1.270754 8.614332 10.991095 31 6 0 -0.149314 8.927537 14.412495 32 1 0 4.413370 5.519022 0.476965 33 1 0 5.925079 8.892314 2.399076 34 1 0 0.837687 6.466694 4.694733 35 1 0 -0.579315 10.398605 4.430624 36 1 0 3.646663 8.420304 6.691227 37 1 0 0.580458 4.667275 9.387236 38 1 0 -0.020224 5.496171 11.383086 39 1 0 -0.652107 6.446661 13.551904 40 1 0 1.174941 10.179358 12.455882 41 1 0 1.809018 9.212612 10.267094 42 1 0 5.278745 8.256692 4.810828 43 1 0 5.595412 6.522594 5.016201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245797 0.000000 3 F 5.951951 5.292158 0.000000 4 O 2.845863 4.923751 4.201596 0.000000 5 H 3.744499 5.126950 4.313131 0.981535 0.000000 6 N 7.596794 7.041677 4.061651 4.797168 4.075631 7 N 5.585352 6.055328 4.040818 2.739850 1.910382 8 N 5.634126 6.204306 2.977273 2.938875 2.485831 9 N 2.562884 5.662713 5.325710 4.204150 5.167985 10 N 9.352174 11.780776 12.254522 11.749491 12.726773 11 C 6.837271 6.570044 4.512790 4.002308 3.132785 12 C 6.900958 6.794391 3.014704 4.231923 3.728376 13 C 4.671492 6.139898 2.757959 2.414677 2.476545 14 C 3.356386 4.910938 2.959371 1.379088 1.913834 15 C 3.719726 3.692192 2.415598 2.485965 2.958848 16 C 3.617552 2.337401 3.602832 2.807139 3.190252 17 C 4.739083 1.344647 3.988956 4.125444 4.396755 18 C 5.669035 2.401965 3.558818 5.043823 5.341552 19 C 5.855303 3.583222 2.339830 4.857227 5.126071 20 C 5.130134 4.058354 1.353602 3.791069 4.065858 21 C 2.869496 4.873877 3.238245 2.400704 3.214716 22 C 1.743802 5.045993 4.663255 2.909004 3.875531 23 C 1.714972 6.074353 7.058859 4.514525 5.441505 24 C 2.543193 6.206819 6.650233 4.946345 5.920677 25 C 3.989221 7.223547 7.696407 6.400980 7.377685 26 C 4.705708 8.068384 9.029871 7.372754 8.335960 27 C 6.079567 9.154360 10.069626 8.703399 9.673072 28 C 6.767535 9.480039 9.958357 9.170689 10.148289 29 C 6.299396 8.779604 8.772996 8.418658 9.386736 30 C 4.984026 7.641672 7.563961 7.034990 8.002538 31 C 8.197073 10.736608 11.212895 10.596760 11.574229 32 H 7.352396 6.862052 5.487148 4.584143 3.633261 33 H 7.406484 7.252923 2.737486 4.923422 4.573387 34 H 3.017632 2.587236 4.482341 2.439893 2.839517 35 H 6.318950 2.661237 4.490210 6.026297 6.368704 36 H 3.733843 5.619405 3.029018 3.327192 4.060500 37 H 2.444684 6.689558 8.096050 5.282428 6.154305 38 H 4.431526 8.051406 9.368703 7.234344 8.165403 39 H 6.775467 9.895588 11.082341 9.497831 10.454985 40 H 7.123143 9.273246 8.913373 9.030826 9.981002 41 H 4.918526 7.250675 6.642658 6.581292 7.521457 42 H 5.267520 6.497725 2.223950 3.351865 3.512622 43 H 4.666343 6.967070 3.798583 2.601306 2.690487 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184397 1.354974 0.000000 9 N 8.197843 6.630635 6.149576 0.000000 10 N 15.698888 14.237263 13.665003 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830979 15.431861 12 C 1.321300 2.197955 1.339581 7.200877 14.602700 13 C 3.608950 2.433212 1.453655 4.892220 12.323646 14 C 4.483201 2.890357 2.442524 3.774907 11.368318 15 C 4.964644 3.795939 3.315071 3.604318 10.971900 16 C 5.587296 4.289879 4.231859 4.024666 11.128746 17 C 6.168411 5.236123 5.156158 4.838928 11.391362 18 C 6.432266 5.899466 5.522308 5.126673 11.274897 19 C 5.688628 5.399936 4.754820 5.073061 11.463719 20 C 4.802665 4.316096 3.553933 4.522369 11.463236 21 C 5.793025 4.353300 3.768813 2.409291 9.945570 22 C 7.090695 5.402216 5.044679 1.299104 8.870258 23 C 9.187267 7.247392 7.169111 2.303199 7.766203 24 C 9.310103 7.570342 7.251761 1.377652 6.860300 25 C 10.641166 8.983549 8.579169 2.458619 5.385855 26 C 11.817342 10.044934 9.752043 3.743088 4.826390 27 C 13.052271 11.344970 10.983833 4.878465 3.505831 28 C 13.232917 11.694425 11.182823 5.072183 2.591206 29 C 12.202571 10.805763 10.184535 4.219944 3.506286 30 C 10.875453 9.433801 8.845835 2.835792 4.827462 31 C 14.591938 13.099002 12.550737 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589241 16.196311 33 H 2.149183 3.226976 2.128954 7.345730 14.520890 34 H 5.902447 4.280906 4.497681 4.101857 11.203493 35 H 7.464378 6.980976 6.605615 5.585739 11.055416 36 H 6.046558 4.896466 4.044340 2.566722 9.704554 37 H 10.040474 8.017353 8.055466 3.346268 7.734421 38 H 11.857254 9.960688 9.809663 4.102906 5.626907 39 H 13.960180 12.182595 11.890670 5.843230 3.488302 40 H 12.521767 11.278960 10.552432 4.848543 3.489129 41 H 10.100678 8.806569 8.111341 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954270 12.123399 43 H 4.151325 2.778068 2.083239 5.079066 12.379992 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481926 2.538638 0.000000 14 C 4.070895 3.611979 1.516217 0.000000 15 C 4.720515 4.144226 2.695929 1.567984 0.000000 16 C 5.116278 5.057333 3.898180 2.589653 1.478400 17 C 5.834426 5.739488 4.984158 3.819870 2.449525 18 C 6.397224 5.871704 5.300961 4.368273 2.816589 19 C 5.874426 4.961609 4.502956 3.884548 2.437619 20 C 4.942445 3.921775 3.176038 2.672440 1.468762 21 C 5.500303 4.800125 2.594260 1.467374 1.580378 22 C 6.623022 6.177008 3.871085 2.617122 2.687372 23 C 8.502915 8.397734 6.064536 4.789397 4.902350 24 C 8.808774 8.382800 6.024603 4.833292 4.740807 25 C 10.211181 9.655212 7.301365 6.185117 5.972716 26 C 11.292238 10.882434 8.499367 7.339258 7.181428 27 C 12.584900 12.072728 9.697279 8.585150 8.354995 28 C 12.902935 12.175663 9.859267 8.844174 8.507629 29 C 11.977599 11.100284 8.855117 7.920850 7.522642 30 C 10.613670 9.797235 7.528468 6.552870 6.197499 31 C 14.299397 13.510975 11.215720 10.236608 9.863020 32 H 1.080589 3.137189 4.464567 4.892117 5.500403 33 H 3.150956 1.079889 2.879946 4.054623 4.431493 34 H 5.195486 5.483838 4.174844 2.766732 2.218504 35 H 7.453129 6.918797 6.345327 5.377941 3.813676 36 H 5.973243 4.902678 2.750857 2.174934 2.208851 37 H 9.268185 9.315236 7.001967 5.728550 5.882070 38 H 11.217606 11.003683 8.618574 7.404151 7.350104 39 H 13.432603 13.013965 10.621309 9.482142 9.287241 40 H 12.407925 11.373743 9.223772 8.393312 7.924241 41 H 9.942471 8.981394 6.797567 5.919195 5.502492 42 H 4.148706 2.668296 1.085134 2.174779 2.907750 43 H 3.892969 3.180760 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446140 0.000000 19 C 2.772564 2.378438 1.349006 0.000000 20 C 2.436825 2.723940 2.345388 1.333446 0.000000 21 C 2.638996 3.742990 4.083557 3.662189 2.647697 22 C 3.118520 4.179438 4.711537 4.633935 3.879996 23 C 4.785098 5.670588 6.419860 6.697460 6.157717 24 C 4.861990 5.630181 6.080572 6.236722 5.774406 25 C 6.107222 6.701638 6.966486 7.141298 6.828248 26 C 7.154954 7.721437 8.096242 8.395774 8.118185 27 C 8.359927 8.825136 9.067417 9.361523 9.174504 28 C 8.658019 9.038327 9.058714 9.245186 9.130459 29 C 7.822438 8.191395 8.070363 8.128016 8.011300 30 C 6.521037 6.991056 6.966532 7.000633 6.782306 31 C 10.017487 10.326100 10.263159 10.451455 10.406025 32 H 5.663717 6.312873 7.000938 6.629896 5.798578 33 H 5.513545 6.102974 5.986142 4.899008 3.914092 34 H 1.081342 2.108004 3.394889 3.853740 3.427200 35 H 3.307614 2.181855 1.088656 2.160202 3.324109 36 H 3.477843 4.397162 4.403678 3.725826 2.718625 37 H 5.620930 6.456257 7.292670 7.671443 7.171160 38 H 7.190071 7.817157 8.373467 8.753971 8.426249 39 H 9.207037 9.664444 9.977438 10.338861 10.161261 40 H 8.326497 8.617362 8.319681 8.282273 8.231967 41 H 5.995455 6.454873 6.287444 6.171987 5.937168 42 H 4.304652 5.236402 5.258222 4.251642 2.951456 43 H 4.680550 5.870346 6.284349 5.535388 4.205932 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864288 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447338 6.306966 5.211372 4.269111 2.794650 29 C 6.478526 5.512634 4.953627 3.762258 2.420057 30 C 5.120031 4.128586 3.772886 2.484439 1.398628 31 C 8.822947 7.722898 6.621439 5.702782 4.228332 32 H 6.331521 7.342505 9.050891 9.478833 10.911695 33 H 5.010689 6.458486 8.786999 8.609265 9.786040 34 H 2.952387 3.073167 4.322036 4.697044 6.031757 35 H 4.930168 5.374190 6.847932 6.425648 7.132347 36 H 1.084756 2.125568 4.475303 3.907859 4.939760 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228584 6.869501 5.064282 4.650165 3.402000 40 H 6.932063 6.144216 5.894671 4.629253 3.402384 41 H 4.457882 3.726132 4.039134 2.673899 2.143534 42 H 2.759948 4.148506 6.475226 6.207036 7.351433 43 H 3.058080 4.073734 6.035761 6.087753 7.361581 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433682 2.452539 3.717616 32 H 11.926154 13.247696 13.643729 12.776349 11.401926 33 H 11.074119 12.194468 12.175068 11.023369 9.775623 34 H 6.937137 8.214108 8.682686 7.986783 6.666638 35 H 8.197503 9.055898 8.980057 8.023848 7.046003 36 H 6.270658 7.329710 7.304787 6.205601 4.916448 37 H 2.911666 4.247242 5.289120 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631901 9.740250 9.747616 8.640817 7.374795 43 H 8.487651 9.693518 9.917354 8.980521 7.666642 31 32 33 34 35 31 C 0.000000 32 H 15.054403 0.000000 33 H 13.461862 4.166399 0.000000 34 H 10.072974 5.610095 6.085658 0.000000 35 H 10.098845 8.023008 6.978771 4.187788 0.000000 36 H 8.618858 6.900893 4.882267 3.961430 5.184871 37 H 6.628396 9.737023 9.759627 5.032262 7.665587 38 H 4.579111 11.772882 11.295701 6.812634 8.525442 39 H 2.673605 14.052531 13.176729 8.981613 9.940871 40 H 2.673769 13.255211 11.196413 8.610055 8.217679 41 H 4.593547 10.782945 8.885396 6.287667 6.416782 42 H 11.050152 5.198662 2.576492 4.789632 6.248937 43 H 11.272798 4.796774 3.545927 4.768901 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634015 2.243057 0.000000 39 H 8.333282 4.693602 2.450813 0.000000 40 H 6.514211 6.336645 4.950915 4.297953 0.000000 41 H 4.097746 4.789948 4.289929 4.949505 2.475368 42 H 2.495268 7.476719 8.882236 10.717166 8.887335 43 H 3.194470 6.906368 8.551382 10.578067 9.394752 41 42 43 41 H 0.000000 42 H 6.536332 0.000000 43 H 7.010340 1.774698 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): 0.3202125 0.0637648 0.0616383 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 2859.4101515970 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000031 -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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2670. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2831 1701. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2670. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2333 1819. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000001082 0.000000236 -0.000000528 2 9 0.000000540 0.000001886 -0.000000521 3 9 0.000001189 -0.000000132 0.000000722 4 8 -0.000000416 0.000000027 -0.000000210 5 1 -0.000000403 0.000000003 -0.000000206 6 7 0.000000994 -0.000000197 0.000000502 7 7 -0.000000038 -0.000000200 0.000000054 8 7 0.000000483 -0.000000360 0.000000428 9 7 -0.000000130 -0.000000249 -0.000000108 10 7 -0.000000503 -0.000000705 -0.000000319 11 6 0.000000395 0.000000141 0.000000152 12 6 0.000000851 -0.000000429 0.000000423 13 6 0.000000149 -0.000000582 0.000000455 14 6 -0.000000124 -0.000000304 0.000000195 15 6 0.000000607 0.000000490 -0.000000040 16 6 0.000000254 0.000000931 -0.000000170 17 6 0.000000876 0.000001274 -0.000000043 18 6 0.000001223 0.000001205 -0.000000019 19 6 0.000001630 0.000000961 0.000000432 20 6 0.000001243 0.000000118 0.000000481 21 6 0.000000169 -0.000000238 0.000000244 22 6 -0.000000332 -0.000000167 -0.000000187 23 6 -0.000001107 0.000000017 -0.000000610 24 6 -0.000000859 -0.000000144 -0.000000220 25 6 -0.000000745 -0.000000171 -0.000000224 26 6 -0.000001159 -0.000000111 -0.000000570 27 6 -0.000001151 -0.000000323 -0.000000472 28 6 -0.000000641 -0.000000481 -0.000000246 29 6 -0.000000155 -0.000000415 0.000000009 30 6 -0.000000266 -0.000000503 -0.000000007 31 6 -0.000000863 -0.000000271 0.000000364 32 1 0.000000216 0.000000335 -0.000000016 33 1 0.000001237 -0.000000677 0.000000869 34 1 -0.000000077 0.000000946 -0.000000449 35 1 0.000001491 0.000001608 0.000000067 36 1 0.000000364 -0.000000578 0.000000402 37 1 -0.000001572 0.000000150 -0.000000799 38 1 -0.000001554 0.000000024 -0.000000742 39 1 -0.000001500 -0.000000140 -0.000000639 40 1 0.000000148 -0.000000644 0.000000350 41 1 0.000000088 -0.000000474 0.000000241 42 1 0.000000615 -0.000000817 0.000000621 43 1 -0.000000088 -0.000001037 0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001886 RMS 0.000000658 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 0.000000081 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 106 107 109 111 116 117 118 124 144 DE= -2.46D-11 DEPred=-1.43D-12 R= 1.72D+01 Trust test= 1.72D+01 RLast= 5.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00056 0.00229 0.00337 0.00370 0.00710 Eigenvalues --- 0.01057 0.01334 0.01467 0.01621 0.01837 Eigenvalues --- 0.01877 0.01952 0.01984 0.02015 0.02056 Eigenvalues --- 0.02124 0.02167 0.02170 0.02189 0.02214 Eigenvalues --- 0.02219 0.02233 0.02277 0.02309 0.02413 Eigenvalues --- 0.02502 0.02513 0.02575 0.02710 0.02819 Eigenvalues --- 0.03025 0.03376 0.03785 0.03972 0.05366 Eigenvalues --- 0.05580 0.05713 0.06029 0.06771 0.07004 Eigenvalues --- 0.07321 0.07796 0.09166 0.09890 0.12345 Eigenvalues --- 0.12961 0.13908 0.15111 0.15786 0.15844 Eigenvalues --- 0.15937 0.15947 0.16002 0.16015 0.16132 Eigenvalues --- 0.16370 0.17425 0.18977 0.20491 0.21022 Eigenvalues --- 0.21952 0.22243 0.22648 0.22922 0.23808 Eigenvalues --- 0.23999 0.24234 0.24278 0.24406 0.24976 Eigenvalues --- 0.24994 0.25615 0.25770 0.26515 0.28046 Eigenvalues --- 0.28829 0.29691 0.30510 0.31651 0.32216 Eigenvalues --- 0.32973 0.33567 0.34348 0.34964 0.35149 Eigenvalues --- 0.35196 0.35282 0.35372 0.35423 0.35482 Eigenvalues --- 0.35536 0.35584 0.35764 0.35908 0.36010 Eigenvalues --- 0.36037 0.36214 0.36245 0.40860 0.42106 Eigenvalues --- 0.42733 0.42856 0.44028 0.46117 0.46593 Eigenvalues --- 0.46925 0.47216 0.48283 0.49190 0.50439 Eigenvalues --- 0.50603 0.51235 0.51407 0.52631 0.53579 Eigenvalues --- 0.55912 0.56413 0.57012 0.60362 0.60797 Eigenvalues --- 0.64746 0.66373 1.28052 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-1.28353100D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.19605 0.80395 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002310 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 -0.00000 0.00000 -0.00000 3.29531 R2 3.24083 -0.00000 -0.00000 0.00000 -0.00000 3.24083 R3 2.54101 0.00000 0.00000 -0.00000 0.00000 2.54101 R4 2.55794 -0.00000 -0.00000 0.00000 -0.00000 2.55794 R5 1.85483 0.00000 -0.00000 0.00000 -0.00000 1.85483 R6 2.60610 0.00000 -0.00000 0.00000 -0.00000 2.60610 R7 2.55824 -0.00000 0.00000 -0.00000 0.00000 2.55824 R8 2.49689 -0.00000 0.00000 -0.00000 0.00000 2.49689 R9 2.56053 0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 0.00000 -0.00000 0.00000 -0.00000 2.49263 R11 2.53144 0.00000 -0.00000 0.00000 -0.00000 2.53144 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 -0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60338 0.00000 0.00000 -0.00000 0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 0.00000 -0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 0.00000 2.04069 R18 2.86524 0.00000 -0.00000 0.00000 0.00000 2.86524 R19 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06492 0.00000 0.00000 -0.00000 0.00000 2.06492 R21 2.96306 -0.00000 -0.00000 -0.00000 -0.00000 2.96306 R22 2.77293 -0.00000 -0.00000 0.00000 0.00000 2.77293 R23 2.79377 0.00000 0.00000 -0.00000 0.00000 2.79377 R24 2.77556 -0.00000 -0.00000 0.00000 -0.00000 2.77556 R25 2.98648 0.00000 0.00000 -0.00000 0.00000 2.98648 R26 2.54024 -0.00000 -0.00000 -0.00000 -0.00000 2.54024 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73281 0.00000 0.00000 0.00000 0.00000 2.73281 R29 2.54925 0.00000 0.00000 -0.00000 0.00000 2.54925 R30 2.05726 0.00000 0.00000 -0.00000 0.00000 2.05726 R31 2.51985 0.00000 0.00000 -0.00000 0.00000 2.51985 R32 2.79168 -0.00000 -0.00000 0.00000 -0.00000 2.79168 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 -0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 -0.00000 0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 -0.00000 0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 R41 2.64280 0.00000 -0.00000 0.00000 0.00000 2.64280 R42 2.04793 0.00000 -0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70927 0.00000 0.00000 0.00000 0.00000 2.70927 R45 2.61590 0.00000 0.00000 -0.00000 0.00000 2.61590 R46 2.04818 0.00000 -0.00000 0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 -0.00000 0.00000 2.04566 A1 1.55364 0.00000 0.00000 -0.00000 0.00000 1.55364 A2 1.86980 0.00000 0.00000 -0.00000 0.00000 1.86980 A3 1.79679 -0.00000 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-0.00000 3.04230 D55 -2.52081 0.00000 0.00000 0.00000 0.00000 -2.52081 D56 0.49078 -0.00000 0.00000 -0.00000 0.00000 0.49078 D57 1.19138 -0.00000 0.00000 0.00000 0.00000 1.19138 D58 -2.08021 -0.00000 0.00000 -0.00000 -0.00000 -2.08021 D59 -0.21488 0.00000 0.00000 0.00000 0.00000 -0.21488 D60 -2.56671 -0.00000 -0.00000 -0.00000 -0.00000 -2.56671 D61 2.31336 0.00000 0.00000 0.00000 0.00000 2.31336 D62 -0.03848 -0.00000 -0.00000 0.00000 -0.00000 -0.03848 D63 3.13313 -0.00000 -0.00000 0.00000 -0.00000 3.13313 D64 -0.20401 0.00000 0.00000 -0.00000 0.00000 -0.20400 D65 -0.02304 -0.00000 0.00000 0.00000 0.00000 -0.02304 D66 2.92300 0.00000 0.00000 -0.00000 0.00000 2.92301 D67 -2.84901 -0.00000 -0.00000 0.00000 -0.00000 -2.84901 D68 0.46869 0.00000 -0.00000 0.00000 0.00000 0.46869 D69 0.48420 -0.00000 -0.00000 0.00000 -0.00000 0.48420 D70 -2.48129 -0.00000 -0.00000 0.00000 -0.00000 -2.48129 D71 -0.25703 0.00000 0.00000 -0.00000 0.00000 -0.25702 D72 2.69608 0.00000 0.00000 -0.00000 0.00000 2.69608 D73 2.76701 -0.00000 -0.00000 -0.00000 -0.00000 2.76701 D74 -0.24008 -0.00000 -0.00000 0.00000 -0.00000 -0.24008 D75 -0.09112 -0.00000 -0.00001 -0.00001 -0.00002 -0.09114 D76 3.02337 -0.00000 -0.00001 -0.00001 -0.00002 3.02335 D77 1.24787 -0.00000 -0.00001 -0.00001 -0.00002 1.24785 D78 -1.92083 -0.00000 -0.00001 -0.00001 -0.00002 -1.92085 D79 -2.68772 0.00000 -0.00001 -0.00000 -0.00002 -2.68774 D80 0.42677 -0.00000 -0.00001 -0.00000 -0.00002 0.42675 D81 0.00534 0.00000 0.00000 -0.00000 0.00000 0.00534 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D83 3.13998 -0.00000 0.00000 -0.00000 0.00000 3.13998 D84 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D85 3.14123 0.00000 0.00001 -0.00000 0.00001 3.14124 D86 -0.00038 0.00000 0.00001 -0.00000 0.00001 -0.00036 D87 -0.00107 0.00000 0.00001 -0.00000 0.00001 -0.00106 D88 3.14051 -0.00000 0.00001 -0.00000 0.00001 3.14052 D89 -3.14150 -0.00000 -0.00000 -0.00000 -0.00000 -3.14150 D90 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D91 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D92 -3.14133 0.00000 0.00000 -0.00000 0.00000 -3.14133 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.14151 0.00000 -0.00000 0.00000 -0.00000 -3.14151 D97 -0.00023 0.00000 -0.00000 0.00000 0.00000 -0.00023 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14121 -0.00000 -0.00000 0.00000 -0.00000 3.14121 D100 -0.00026 -0.00000 -0.00000 0.00000 -0.00000 -0.00026 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14127 0.00000 0.00000 -0.00000 0.00000 -3.14127 D103 3.14158 -0.00000 -0.00000 0.00000 -0.00000 3.14158 D104 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D105 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 0.00000 -0.00000 0.00000 0.00000 -0.00026 D110 3.14140 0.00000 0.00000 -0.00000 0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 0.00000 -0.00000 0.00000 -0.00005 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 0.000023 0.000004 NO Predicted change in Energy=-2.084134D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732988 5.276217 7.319066 2 9 0 -1.124211 7.878423 3.771790 3 9 0 3.834154 9.718471 3.960917 4 8 0 3.139135 5.677427 4.877607 5 1 0 3.376317 5.429709 3.957939 6 7 0 5.318619 7.406517 0.969548 7 7 0 4.495089 6.001971 2.519041 8 7 0 4.997056 7.113095 3.110130 9 7 0 2.016963 7.547543 8.471805 10 7 0 -0.448127 9.374175 15.437725 11 6 0 4.708258 6.228161 1.237138 12 6 0 5.478264 7.936421 2.169360 13 6 0 4.934060 7.260087 4.554962 14 6 0 3.530426 6.987305 5.059258 15 6 0 2.380811 8.044519 4.920494 16 6 0 1.044590 7.520276 4.566447 17 6 0 0.090862 8.347837 4.105445 18 6 0 0.283468 9.778368 4.193789 19 6 0 1.558938 10.217535 4.182578 20 6 0 2.589601 9.395877 4.384305 21 6 0 3.039582 7.615154 6.291355 22 6 0 2.290481 6.927912 7.363240 23 6 0 1.090004 5.482134 8.895548 24 6 0 1.333197 6.743671 9.357343 25 6 0 0.942603 7.293540 10.668630 26 6 0 0.246660 6.522424 11.606429 27 6 0 -0.113155 7.052110 12.832603 28 6 0 0.221105 8.374173 13.142845 29 6 0 0.916066 9.154776 12.215167 30 6 0 1.270753 8.614333 10.991100 31 6 0 -0.149273 8.927522 14.412519 32 1 0 4.413404 5.519009 0.476981 33 1 0 5.925096 8.892310 2.399091 34 1 0 0.837682 6.466692 4.694713 35 1 0 -0.579329 10.398599 4.430577 36 1 0 3.646637 8.420316 6.691224 37 1 0 0.580421 4.667289 9.387223 38 1 0 -0.020221 5.496170 11.383091 39 1 0 -0.652079 6.446650 13.551922 40 1 0 1.174958 10.179352 12.455896 41 1 0 1.809010 9.212615 10.267096 42 1 0 5.278733 8.256703 4.810839 43 1 0 5.595404 6.522606 5.016223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245781 0.000000 3 F 5.951948 5.292157 0.000000 4 O 2.845863 4.923751 4.201596 0.000000 5 H 3.744498 5.126949 4.313132 0.981535 0.000000 6 N 7.596796 7.041684 4.061657 4.797169 4.075633 7 N 5.585351 6.055326 4.040818 2.739849 1.910382 8 N 5.634128 6.204307 2.977274 2.938875 2.485832 9 N 2.562884 5.662737 5.325714 4.204148 5.167984 10 N 9.352174 11.780849 12.254534 11.749489 12.726771 11 C 6.837271 6.570047 4.512792 4.002309 3.132786 12 C 6.900960 6.794396 3.014711 4.231925 3.728378 13 C 4.671496 6.139897 2.757959 2.414678 2.476547 14 C 3.356387 4.910937 2.959371 1.379088 1.913834 15 C 3.719720 3.692192 2.415597 2.485965 2.958848 16 C 3.617541 2.337401 3.602832 2.807139 3.190252 17 C 4.739070 1.344647 3.988955 4.125444 4.396754 18 C 5.669024 2.401965 3.558818 5.043824 5.341552 19 C 5.855294 3.583222 2.339830 4.857228 5.126071 20 C 5.130127 4.058354 1.353601 3.791069 4.065858 21 C 2.869496 4.873879 3.238245 2.400704 3.214716 22 C 1.743802 5.045998 4.663256 2.909003 3.875530 23 C 1.714972 6.074359 7.058859 4.514524 5.441504 24 C 2.543192 6.206844 6.650236 4.946344 5.920676 25 C 3.989221 7.223587 7.696413 6.400978 7.377683 26 C 4.705708 8.068431 9.029878 7.372752 8.335958 27 C 6.079567 9.154417 10.069635 8.703396 9.673070 28 C 6.767535 9.480101 9.958367 9.170686 10.148288 29 C 6.299396 8.779659 8.773006 8.418656 9.386734 30 C 4.984026 7.641717 7.563968 7.034988 8.002536 31 C 8.197073 10.736676 11.212907 10.596758 11.574227 32 H 7.352394 6.862054 5.487150 4.584144 3.633262 33 H 7.406488 7.252930 2.737496 4.923424 4.573390 34 H 3.017620 2.587236 4.482340 2.439893 2.839515 35 H 6.318938 2.661237 4.490209 6.026298 6.368704 36 H 3.733845 5.619407 3.029018 3.327192 4.060500 37 H 2.444684 6.689561 8.096050 5.282426 6.154303 38 H 4.431526 8.051448 9.368709 7.234342 8.165401 39 H 6.775467 9.895648 11.082350 9.497828 10.454982 40 H 7.123143 9.273303 8.913384 9.030824 9.981001 41 H 4.918526 7.250714 6.642665 6.581290 7.521456 42 H 5.267524 6.497723 2.223948 3.351866 3.512623 43 H 4.666350 6.967070 3.798582 2.601307 2.690490 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197846 6.630633 6.149573 0.000000 10 N 15.698892 14.237259 13.664995 7.611656 0.000000 11 C 1.353761 1.319045 2.091558 7.830980 15.431863 12 C 1.321300 2.197955 1.339581 7.200878 14.602698 13 C 3.608950 2.433212 1.453655 4.892213 12.323630 14 C 4.483203 2.890356 2.442525 3.774905 11.368316 15 C 4.964649 3.795939 3.315073 3.604328 10.971920 16 C 5.587303 4.289879 4.231860 4.024683 11.128784 17 C 6.168418 5.236122 5.156159 4.838950 11.391420 18 C 6.432274 5.899466 5.522310 5.126696 11.274960 19 C 5.688636 5.399936 4.754823 5.073077 11.463765 20 C 4.802672 4.316096 3.553935 4.522379 11.463262 21 C 5.793028 4.353299 3.768814 2.409291 9.945570 22 C 7.090697 5.402215 5.044679 1.299104 8.870258 23 C 9.187269 7.247391 7.169110 2.303199 7.766203 24 C 9.310105 7.570340 7.251758 1.377652 6.860300 25 C 10.641169 8.983546 8.579164 2.458619 5.385856 26 C 11.817345 10.044931 9.752038 3.743088 4.826390 27 C 13.052274 11.344966 10.983827 4.878465 3.505831 28 C 13.232920 11.694421 11.182817 5.072183 2.591207 29 C 12.202575 10.805759 10.184529 4.219944 3.506286 30 C 10.875456 9.433798 8.845831 2.835792 4.827462 31 C 14.591942 13.098998 12.550730 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589243 16.196316 33 H 2.149183 3.226975 2.128954 7.345731 14.520887 34 H 5.902451 4.280904 4.497681 4.101874 11.203530 35 H 7.464386 6.980975 6.605617 5.585765 11.055495 36 H 6.046560 4.896465 4.044341 2.566718 9.704547 37 H 10.040476 8.017351 8.055465 3.346268 7.734421 38 H 11.857256 9.960684 9.809658 4.102906 5.626907 39 H 13.960183 12.182591 11.890663 5.843230 3.488302 40 H 12.521771 11.278956 10.552426 4.848543 3.489129 41 H 10.100681 8.806566 8.111337 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954263 12.123382 43 H 4.151324 2.778069 2.083239 5.079053 12.379961 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070896 3.611982 1.516217 0.000000 15 C 4.720517 4.144231 2.695929 1.567984 0.000000 16 C 5.116280 5.057338 3.898180 2.589653 1.478400 17 C 5.834429 5.739494 4.984158 3.819870 2.449525 18 C 6.397227 5.871711 5.300961 4.368273 2.816590 19 C 5.874430 4.961617 4.502956 3.884548 2.437619 20 C 4.942448 3.921782 3.176037 2.672440 1.468761 21 C 5.500304 4.800128 2.594259 1.467374 1.580378 22 C 6.623023 6.177010 3.871083 2.617121 2.687374 23 C 8.502915 8.397736 6.064534 4.789396 4.902352 24 C 8.808775 8.382800 6.024597 4.833291 4.740815 25 C 10.211182 9.655212 7.301355 6.185116 5.972728 26 C 11.292238 10.882433 8.499356 7.339256 7.181441 27 C 12.584901 12.072727 9.697267 8.585148 8.355011 28 C 12.902937 12.175661 9.859253 8.844172 8.507646 29 C 11.977601 11.100283 8.855104 7.920848 7.522659 30 C 10.613672 9.797235 7.528457 6.552868 6.197513 31 C 14.299399 13.510973 11.215705 10.236606 9.863039 32 H 1.080589 3.137188 4.464567 4.892117 5.500405 33 H 3.150956 1.079889 2.879945 4.054625 4.431500 34 H 5.195487 5.483842 4.174844 2.766731 2.218504 35 H 7.453132 6.918805 6.345328 5.377941 3.813677 36 H 5.973244 4.902680 2.750856 2.174935 2.208852 37 H 9.268185 9.315237 7.001966 5.728549 5.882070 38 H 11.217606 11.003682 8.618565 7.404150 7.350115 39 H 13.432604 13.013963 10.621296 9.482140 9.287257 40 H 12.407927 11.373742 9.223759 8.393309 7.924258 41 H 9.942472 8.981394 6.797558 5.919194 5.502505 42 H 4.148706 2.668296 1.085134 2.174779 2.907749 43 H 3.892969 3.180758 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344238 0.000000 18 C 2.411879 1.446141 0.000000 19 C 2.772564 2.378438 1.349006 0.000000 20 C 2.436824 2.723940 2.345388 1.333446 0.000000 21 C 2.638997 3.742991 4.083558 3.662189 2.647697 22 C 3.118523 4.179442 4.711541 4.633938 3.879997 23 C 4.785102 5.670593 6.419865 6.697462 6.157718 24 C 4.862005 5.630202 6.080593 6.236736 5.774414 25 C 6.107245 6.701671 6.966520 7.141322 6.828262 26 C 7.154980 7.721474 8.096281 8.395801 8.118201 27 C 8.359957 8.825181 9.067464 9.361556 9.174523 28 C 8.658052 9.038376 9.058767 9.245223 9.130481 29 C 7.822469 8.191441 8.070413 8.128052 8.011320 30 C 6.521063 6.991094 6.966574 7.000662 6.782323 31 C 10.017523 10.326154 10.263218 10.451497 10.406049 32 H 5.663719 6.312875 7.000941 6.629899 5.798581 33 H 5.513552 6.102982 5.986151 4.899018 3.914101 34 H 1.081342 2.108004 3.394890 3.853740 3.427200 35 H 3.307615 2.181855 1.088657 2.160202 3.324110 36 H 3.477844 4.397163 4.403680 3.725827 2.718625 37 H 5.620931 6.456258 7.292672 7.671444 7.171160 38 H 7.190094 7.817190 8.373501 8.753994 8.426262 39 H 9.207068 9.664491 9.977487 10.338896 10.161281 40 H 8.326529 8.617409 8.319733 8.282312 8.231989 41 H 5.995477 6.454906 6.287481 6.172014 5.937183 42 H 4.304651 5.236401 5.258221 4.251640 2.951454 43 H 4.680550 5.870346 6.284349 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447337 6.306966 5.211372 4.269112 2.794650 29 C 6.478526 5.512634 4.953627 3.762258 2.420058 30 C 5.120030 4.128586 3.772886 2.484439 1.398628 31 C 8.822947 7.722898 6.621440 5.702782 4.228332 32 H 6.331521 7.342505 9.050891 9.478834 10.911697 33 H 5.010693 6.458489 8.787001 8.609266 9.786040 34 H 2.952389 3.073172 4.322041 4.697060 6.031780 35 H 4.930170 5.374196 6.847939 6.425673 7.132389 36 H 1.084756 2.125567 4.475302 3.907856 4.939755 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228584 6.869501 5.064282 4.650165 3.402000 40 H 6.932063 6.144216 5.894671 4.629253 3.402384 41 H 4.457881 3.726132 4.039134 2.673899 2.143534 42 H 2.759948 4.148505 6.475225 6.207030 7.351423 43 H 3.058079 4.073731 6.035758 6.087742 7.361562 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433683 2.452539 3.717616 32 H 11.926157 13.247699 13.643733 12.776352 11.401929 33 H 11.074118 12.194466 12.175066 11.023367 9.775623 34 H 6.937163 8.214138 8.682717 7.986812 6.666663 35 H 8.197551 9.055957 8.980123 8.023911 7.046053 36 H 6.270652 7.329704 7.304780 6.205594 4.916441 37 H 2.911666 4.247242 5.289120 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631890 9.740236 9.747601 8.640803 7.374783 43 H 8.487631 9.693493 9.917327 8.980496 7.666621 31 32 33 34 35 31 C 0.000000 32 H 15.054408 0.000000 33 H 13.461859 4.166399 0.000000 34 H 10.073009 5.610094 6.085663 0.000000 35 H 10.098919 8.023011 6.978781 4.187789 0.000000 36 H 8.618850 6.900894 4.882270 3.961431 5.184874 37 H 6.628396 9.737022 9.759629 5.032264 7.665590 38 H 4.579111 11.772884 11.295700 6.812658 8.525483 39 H 2.673605 14.052534 13.176727 8.981644 9.940932 40 H 2.673769 13.255215 11.196411 8.610085 8.217745 41 H 4.593547 10.782947 8.885397 6.287688 6.416827 42 H 11.050136 5.198662 2.576492 4.789631 6.248936 43 H 11.272768 4.796775 3.545924 4.768901 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634010 2.243057 0.000000 39 H 8.333276 4.693602 2.450813 0.000000 40 H 6.514203 6.336645 4.950915 4.297953 0.000000 41 H 4.097740 4.789948 4.289929 4.949505 2.475368 42 H 2.495267 7.476719 8.882227 10.717152 8.887320 43 H 3.194468 6.906367 8.551364 10.578041 9.394725 41 42 43 41 H 0.000000 42 H 6.536321 0.000000 43 H 7.010321 1.774698 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): 0.3202113 0.0637647 0.0616382 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 2859.4093081247 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000030 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2670. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1676 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2670. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 3105 2922. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000000966 0.000000078 -0.000000489 2 9 0.000000660 0.000001932 -0.000000457 3 9 0.000001344 -0.000000109 0.000000664 4 8 -0.000000479 0.000000046 -0.000000174 5 1 -0.000000371 0.000000059 -0.000000258 6 7 0.000000809 -0.000000141 0.000000479 7 7 0.000000085 -0.000000038 0.000000077 8 7 0.000000394 -0.000000438 0.000000375 9 7 -0.000000315 -0.000000255 -0.000000052 10 7 -0.000000604 -0.000000617 -0.000000266 11 6 0.000000382 0.000000033 0.000000127 12 6 0.000000912 -0.000000455 0.000000656 13 6 0.000000273 -0.000000702 0.000000362 14 6 0.000000072 -0.000000215 0.000000082 15 6 0.000000554 0.000000308 0.000000104 16 6 0.000000344 0.000000874 -0.000000205 17 6 0.000000671 0.000001461 -0.000000213 18 6 0.000001379 0.000001210 0.000000144 19 6 0.000001486 0.000000735 0.000000435 20 6 0.000001069 0.000000346 0.000000355 21 6 0.000000125 -0.000000239 0.000000157 22 6 -0.000000324 -0.000000116 -0.000000078 23 6 -0.000001177 0.000000061 -0.000000563 24 6 -0.000000702 -0.000000133 -0.000000312 25 6 -0.000000720 -0.000000233 -0.000000251 26 6 -0.000001179 -0.000000106 -0.000000484 27 6 -0.000001164 -0.000000203 -0.000000493 28 6 -0.000000671 -0.000000377 -0.000000173 29 6 -0.000000224 -0.000000542 0.000000086 30 6 -0.000000238 -0.000000398 0.000000061 31 6 -0.000000727 -0.000000470 0.000000082 32 1 0.000000185 0.000000317 -0.000000049 33 1 0.000001250 -0.000000628 0.000000843 34 1 -0.000000109 0.000000909 -0.000000414 35 1 0.000001530 0.000001575 0.000000092 36 1 0.000000369 -0.000000554 0.000000399 37 1 -0.000001579 0.000000162 -0.000000806 38 1 -0.000001557 0.000000015 -0.000000749 39 1 -0.000001531 -0.000000129 -0.000000666 40 1 0.000000151 -0.000000648 0.000000336 41 1 0.000000123 -0.000000499 0.000000253 42 1 0.000000594 -0.000000859 0.000000622 43 1 -0.000000121 -0.000001019 0.000000362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001932 RMS 0.000000652 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 0.000000029 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 106 109 111 116 117 118 124 145 DE= -4.09D-12 DEPred=-2.08D-11 R= 1.96D-01 Trust test= 1.96D-01 RLast= 5.37D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00072 0.00217 0.00312 0.00369 0.00705 Eigenvalues --- 0.01064 0.01283 0.01461 0.01647 0.01832 Eigenvalues --- 0.01877 0.01949 0.01982 0.02011 0.02053 Eigenvalues --- 0.02123 0.02170 0.02181 0.02192 0.02210 Eigenvalues --- 0.02222 0.02234 0.02285 0.02305 0.02413 Eigenvalues --- 0.02501 0.02523 0.02573 0.02722 0.02814 Eigenvalues --- 0.02960 0.03421 0.03717 0.03965 0.05508 Eigenvalues --- 0.05586 0.05714 0.06173 0.06758 0.07026 Eigenvalues --- 0.07278 0.07812 0.09168 0.09872 0.12361 Eigenvalues --- 0.12932 0.14139 0.15057 0.15785 0.15844 Eigenvalues --- 0.15939 0.15954 0.16002 0.16014 0.16131 Eigenvalues --- 0.16381 0.17425 0.19184 0.20576 0.20934 Eigenvalues --- 0.21900 0.22180 0.22634 0.22924 0.23794 Eigenvalues --- 0.23998 0.24243 0.24318 0.24470 0.24992 Eigenvalues --- 0.25089 0.25635 0.25915 0.26396 0.28081 Eigenvalues --- 0.28781 0.29733 0.30549 0.31666 0.32178 Eigenvalues --- 0.32937 0.33704 0.34376 0.34949 0.35149 Eigenvalues --- 0.35217 0.35281 0.35382 0.35433 0.35482 Eigenvalues --- 0.35536 0.35584 0.35751 0.35921 0.35964 Eigenvalues --- 0.36042 0.36162 0.36265 0.40760 0.42090 Eigenvalues --- 0.42711 0.42903 0.43633 0.46111 0.46653 Eigenvalues --- 0.46928 0.47187 0.48259 0.49119 0.50198 Eigenvalues --- 0.50593 0.51315 0.51459 0.52503 0.53559 Eigenvalues --- 0.55703 0.56312 0.56953 0.60245 0.60964 Eigenvalues --- 0.64763 0.66604 1.32679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-1.50866585D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.89995 0.10005 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001606 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.24083 0.00000 0.00000 0.00000 0.00000 3.24083 R3 2.54101 -0.00000 -0.00000 -0.00000 -0.00000 2.54101 R4 2.55794 0.00000 0.00000 0.00000 0.00000 2.55794 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60610 -0.00000 0.00000 -0.00000 -0.00000 2.60610 R7 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R8 2.49689 0.00000 -0.00000 -0.00000 -0.00000 2.49689 R9 2.56053 -0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53144 -0.00000 0.00000 0.00000 0.00000 2.53144 R12 2.74701 -0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 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-0.00000 -0.00000 -0.00000 -2.52081 D56 0.49078 0.00000 -0.00000 0.00000 0.00000 0.49078 D57 1.19138 0.00000 -0.00000 0.00000 0.00000 1.19138 D58 -2.08021 0.00000 0.00000 0.00000 0.00000 -2.08021 D59 -0.21488 0.00000 -0.00000 0.00000 0.00000 -0.21487 D60 -2.56671 0.00000 0.00000 0.00000 0.00000 -2.56671 D61 2.31336 -0.00000 -0.00000 -0.00000 -0.00000 2.31336 D62 -0.03848 0.00000 0.00000 -0.00000 -0.00000 -0.03848 D63 3.13313 0.00000 0.00000 0.00000 0.00000 3.13313 D64 -0.20400 0.00000 -0.00000 0.00000 0.00000 -0.20400 D65 -0.02304 -0.00000 -0.00000 -0.00000 -0.00000 -0.02304 D66 2.92301 -0.00000 -0.00000 -0.00000 -0.00000 2.92300 D67 -2.84901 0.00000 0.00000 -0.00000 -0.00000 -2.84901 D68 0.46869 -0.00000 -0.00000 -0.00000 -0.00000 0.46869 D69 0.48420 0.00000 0.00000 -0.00000 -0.00000 0.48420 D70 -2.48129 0.00000 0.00000 -0.00000 -0.00000 -2.48129 D71 -0.25702 -0.00000 -0.00000 0.00000 0.00000 -0.25702 D72 2.69608 0.00000 -0.00000 0.00000 0.00000 2.69608 D73 2.76701 0.00000 0.00000 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0.00010 D92 -3.14133 -0.00000 -0.00000 0.00000 0.00000 -3.14133 D93 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D94 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D95 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D96 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00023 -0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14120 D100 -0.00026 0.00000 0.00000 -0.00000 -0.00000 -0.00026 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D104 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 -0.00000 -0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.696478D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733011 5.276207 7.319073 2 9 0 -1.124210 7.878438 3.771818 3 9 0 3.834162 9.718468 3.960920 4 8 0 3.139135 5.677424 4.877604 5 1 0 3.376314 5.429707 3.957933 6 7 0 5.318601 7.406522 0.969539 7 7 0 4.495079 6.001971 2.519032 8 7 0 4.997051 7.113092 3.110122 9 7 0 2.016971 7.547539 8.471805 10 7 0 -0.448161 9.374188 15.437706 11 6 0 4.708240 6.228165 1.237128 12 6 0 5.478255 7.936421 2.169351 13 6 0 4.934064 7.260079 4.554954 14 6 0 3.530431 6.987299 5.059257 15 6 0 2.380819 8.044518 4.920501 16 6 0 1.044595 7.520280 4.566460 17 6 0 0.090866 8.347846 4.105467 18 6 0 0.283478 9.778376 4.193813 19 6 0 1.558950 10.217539 4.182597 20 6 0 2.589610 9.395877 4.384314 21 6 0 3.039596 7.615148 6.291358 22 6 0 2.290495 6.927905 7.363244 23 6 0 1.090023 5.482126 8.895554 24 6 0 1.333207 6.743666 9.357344 25 6 0 0.942606 7.293538 10.668628 26 6 0 0.246668 6.522420 11.606430 27 6 0 -0.113156 7.052110 12.832600 28 6 0 0.221089 8.374178 13.142834 29 6 0 0.916045 9.154783 12.215154 30 6 0 1.270741 8.614336 10.991091 31 6 0 -0.149299 8.927531 14.412503 32 1 0 4.413381 5.519017 0.476971 33 1 0 5.925089 8.892309 2.399083 34 1 0 0.837683 6.466697 4.694725 35 1 0 -0.579315 10.398609 4.430608 36 1 0 3.646655 8.420307 6.691226 37 1 0 0.580441 4.667280 9.387230 38 1 0 -0.020202 5.496162 11.383097 39 1 0 -0.652076 6.446649 13.551920 40 1 0 1.174925 10.179363 12.455878 41 1 0 1.808993 9.212620 10.267085 42 1 0 5.278742 8.256693 4.810833 43 1 0 5.595408 6.522595 5.016210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245792 0.000000 3 F 5.951951 5.292157 0.000000 4 O 2.845862 4.923752 4.201597 0.000000 5 H 3.744498 5.126952 4.313132 0.981535 0.000000 6 N 7.596794 7.041681 4.061652 4.797168 4.075632 7 N 5.585351 6.055329 4.040817 2.739849 1.910381 8 N 5.634126 6.204308 2.977273 2.938875 2.485831 9 N 2.562884 5.662720 5.325712 4.204149 5.167985 10 N 9.352174 11.780801 12.254527 11.749490 12.726772 11 C 6.837270 6.570047 4.512790 4.002308 3.132785 12 C 6.900958 6.794394 3.014706 4.231924 3.728377 13 C 4.671492 6.139898 2.757959 2.414678 2.476546 14 C 3.356386 4.910938 2.959372 1.379088 1.913834 15 C 3.719725 3.692192 2.415598 2.485965 2.958849 16 C 3.617549 2.337401 3.602832 2.807139 3.190254 17 C 4.739079 1.344647 3.988955 4.125445 4.396756 18 C 5.669032 2.401964 3.558818 5.043824 5.341554 19 C 5.855301 3.583222 2.339830 4.857228 5.126073 20 C 5.130132 4.058353 1.353602 3.791069 4.065859 21 C 2.869496 4.873877 3.238246 2.400704 3.214716 22 C 1.743802 5.045994 4.663256 2.909003 3.875531 23 C 1.714972 6.074356 7.058860 4.514524 5.441505 24 C 2.543192 6.206828 6.650235 4.946344 5.920677 25 C 3.989221 7.223560 7.696411 6.400979 7.377684 26 C 4.705708 8.068409 9.029876 7.372753 8.335958 27 C 6.079567 9.154388 10.069632 8.703397 9.673070 28 C 6.767535 9.480060 9.958362 9.170688 10.148289 29 C 6.299396 8.779614 8.773000 8.418657 9.386735 30 C 4.984026 7.641678 7.563963 7.034989 8.002537 31 C 8.197073 10.736631 11.212901 10.596759 11.574228 32 H 7.352394 6.862054 5.487148 4.584143 3.633261 33 H 7.406485 7.252927 2.737489 4.923423 4.573388 34 H 3.017629 2.587237 4.482340 2.439893 2.839517 35 H 6.318947 2.661236 4.490210 6.026298 6.368706 36 H 3.733843 5.619405 3.029019 3.327192 4.060500 37 H 2.444684 6.689561 8.096051 5.282427 6.154304 38 H 4.431526 8.051437 9.368709 7.234342 8.165402 39 H 6.775467 9.895622 11.082347 9.497829 10.454983 40 H 7.123143 9.273251 8.913376 9.030826 9.981002 41 H 4.918526 7.250670 6.642659 6.581292 7.521457 42 H 5.267520 6.497724 2.223949 3.351865 3.512622 43 H 4.666344 6.967071 3.798583 2.601307 2.690488 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197844 6.630634 6.149575 0.000000 10 N 15.698889 14.237261 13.665000 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830979 15.431861 12 C 1.321300 2.197955 1.339581 7.200878 14.602699 13 C 3.608950 2.433212 1.453655 4.892217 12.323639 14 C 4.483201 2.890356 2.442524 3.774906 11.368317 15 C 4.964645 3.795938 3.315072 3.604322 10.971907 16 C 5.587299 4.289880 4.231860 4.024671 11.128759 17 C 6.168415 5.236124 5.156159 4.838934 11.391382 18 C 6.432270 5.899467 5.522309 5.126681 11.274919 19 C 5.688632 5.399936 4.754822 5.073066 11.463735 20 C 4.802667 4.316096 3.553934 4.522373 11.463246 21 C 5.793026 4.353299 3.768813 2.409291 9.945569 22 C 7.090695 5.402215 5.044679 1.299104 8.870258 23 C 9.187267 7.247391 7.169110 2.303199 7.766203 24 C 9.310103 7.570341 7.251760 1.377652 6.860300 25 C 10.641167 8.983547 8.579167 2.458619 5.385856 26 C 11.817343 10.044932 9.752040 3.743088 4.826390 27 C 13.052272 11.344968 10.983829 4.878465 3.505832 28 C 13.232918 11.694423 11.182820 5.072183 2.591206 29 C 12.202572 10.805761 10.184533 4.219944 3.506286 30 C 10.875453 9.433800 8.845834 2.835792 4.827462 31 C 14.591939 13.099000 12.550734 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589241 16.196312 33 H 2.149183 3.226976 2.128954 7.345730 14.520889 34 H 5.902449 4.280906 4.497681 4.101862 11.203506 35 H 7.464382 6.980976 6.605617 5.585748 11.055445 36 H 6.046559 4.896466 4.044340 2.566720 9.704551 37 H 10.040474 8.017351 8.055465 3.346268 7.734421 38 H 11.857254 9.960685 9.809659 4.102906 5.626907 39 H 13.960181 12.182592 11.890666 5.843230 3.488303 40 H 12.521768 11.278959 10.552432 4.848543 3.489128 41 H 10.100679 8.806569 8.111341 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954267 12.123392 43 H 4.151325 2.778069 2.083240 5.079061 12.379979 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481926 2.538638 0.000000 14 C 4.070895 3.611980 1.516217 0.000000 15 C 4.720515 4.144227 2.695928 1.567984 0.000000 16 C 5.116279 5.057336 3.898180 2.589653 1.478400 17 C 5.834428 5.739492 4.984159 3.819870 2.449525 18 C 6.397226 5.871707 5.300961 4.368273 2.816589 19 C 5.874429 4.961613 4.502956 3.884549 2.437620 20 C 4.942446 3.921777 3.176037 2.672440 1.468761 21 C 5.500303 4.800126 2.594259 1.467374 1.580378 22 C 6.623022 6.177008 3.871083 2.617121 2.687373 23 C 8.502914 8.397734 6.064534 4.789396 4.902352 24 C 8.808774 8.382800 6.024600 4.833291 4.740811 25 C 10.211181 9.655212 7.301361 6.185116 5.972721 26 C 11.292237 10.882433 8.499361 7.339256 7.181436 27 C 12.584900 12.072727 9.697272 8.585149 8.355004 28 C 12.902935 12.175662 9.859262 8.844173 8.507636 29 C 11.977599 11.100284 8.855114 7.920849 7.522646 30 C 10.613670 9.797236 7.528466 6.552869 6.197501 31 C 14.299398 13.510975 11.215715 10.236607 9.863028 32 H 1.080589 3.137188 4.464567 4.892116 5.500403 33 H 3.150956 1.079889 2.879946 4.054624 4.431495 34 H 5.195487 5.483840 4.174844 2.766731 2.218505 35 H 7.453131 6.918801 6.345328 5.377941 3.813677 36 H 5.973243 4.902679 2.750856 2.174935 2.208852 37 H 9.268184 9.315236 7.001966 5.728549 5.882071 38 H 11.217605 11.003681 8.618566 7.404150 7.350113 39 H 13.432603 13.013963 10.621300 9.482141 9.287251 40 H 12.407926 11.373744 9.223770 8.393311 7.924244 41 H 9.942471 8.981395 6.797568 5.919195 5.502491 42 H 4.148706 2.668296 1.085134 2.174779 2.907748 43 H 3.892970 3.180760 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446141 0.000000 19 C 2.772565 2.378439 1.349006 0.000000 20 C 2.436824 2.723940 2.345387 1.333446 0.000000 21 C 2.638996 3.742990 4.083557 3.662189 2.647697 22 C 3.118521 4.179438 4.711538 4.633936 3.879997 23 C 4.785100 5.670591 6.419864 6.697462 6.157718 24 C 4.861995 5.630188 6.080580 6.236727 5.774409 25 C 6.107230 6.701650 6.966498 7.141307 6.828254 26 C 7.154969 7.721457 8.096264 8.395789 8.118195 27 C 8.359942 8.825158 9.067441 9.361540 9.174515 28 C 8.658031 9.038344 9.058733 9.245199 9.130468 29 C 7.822444 8.191404 8.070373 8.128023 8.011304 30 C 6.521041 6.991061 6.966539 7.000637 6.782309 31 C 10.017500 10.326118 10.263180 10.451470 10.406035 32 H 5.663718 6.312875 7.000940 6.629898 5.798579 33 H 5.513548 6.102978 5.986146 4.899013 3.914095 34 H 1.081342 2.108004 3.394890 3.853740 3.427200 35 H 3.307615 2.181855 1.088657 2.160202 3.324110 36 H 3.477843 4.397162 4.403678 3.725826 2.718626 37 H 5.620931 6.456258 7.292672 7.671444 7.171161 38 H 7.190089 7.817182 8.373493 8.753989 8.426260 39 H 9.207055 9.664471 9.977467 10.338882 10.161273 40 H 8.326501 8.617366 8.319686 8.282277 8.231970 41 H 5.995452 6.454869 6.287441 6.171984 5.937166 42 H 4.304651 5.236401 5.258221 4.251641 2.951455 43 H 4.680550 5.870346 6.284349 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365237 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447338 6.306966 5.211373 4.269112 2.794650 29 C 6.478526 5.512633 4.953627 3.762258 2.420057 30 C 5.120031 4.128586 3.772886 2.484439 1.398628 31 C 8.822948 7.722898 6.621440 5.702782 4.228332 32 H 6.331520 7.342504 9.050890 9.478833 10.911695 33 H 5.010691 6.458487 8.786999 8.609266 9.786040 34 H 2.952388 3.073168 4.322039 4.697049 6.031765 35 H 4.930169 5.374193 6.847937 6.425658 7.132363 36 H 1.084756 2.125568 4.475302 3.907858 4.939758 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228584 6.869501 5.064283 4.650165 3.402000 40 H 6.932063 6.144216 5.894671 4.629253 3.402384 41 H 4.457882 3.726132 4.039134 2.673899 2.143534 42 H 2.759947 4.148505 6.475224 6.207033 7.351429 43 H 3.058079 4.073732 6.035758 6.087748 7.361573 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433683 2.452539 3.717616 32 H 11.926155 13.247697 13.643730 12.776349 11.401925 33 H 11.074118 12.194466 12.175068 11.023369 9.775624 34 H 6.937151 8.214122 8.682697 7.986789 6.666642 35 H 8.197531 9.055928 8.980081 8.023862 7.046011 36 H 6.270654 7.329707 7.304784 6.205599 4.916447 37 H 2.911666 4.247242 5.289120 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631895 9.740242 9.747610 8.640813 7.374792 43 H 8.487639 9.693505 9.917343 8.980515 7.666637 31 32 33 34 35 31 C 0.000000 32 H 15.054404 0.000000 33 H 13.461861 4.166399 0.000000 34 H 10.072986 5.610095 6.085660 0.000000 35 H 10.098873 8.023009 6.978775 4.187789 0.000000 36 H 8.618855 6.900893 4.882269 3.961430 5.184872 37 H 6.628396 9.737022 9.759627 5.032263 7.665590 38 H 4.579111 11.772883 11.295699 6.812652 8.525474 39 H 2.673605 14.052532 13.176727 8.981631 9.940907 40 H 2.673769 13.255212 11.196414 8.610059 8.217688 41 H 4.593547 10.782944 8.885399 6.287665 6.416779 42 H 11.050146 5.198662 2.576492 4.789631 6.248936 43 H 11.272786 4.796775 3.545926 4.768901 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634011 2.243057 0.000000 39 H 8.333278 4.693602 2.450813 0.000000 40 H 6.514210 6.336645 4.950915 4.297953 0.000000 41 H 4.097747 4.789948 4.289929 4.949505 2.475368 42 H 2.495267 7.476718 8.882229 10.717157 8.887332 43 H 3.194468 6.906366 8.551367 10.578051 9.394747 41 42 43 41 H 0.000000 42 H 6.536332 0.000000 43 H 7.010340 1.774698 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): 0.3202120 0.0637648 0.0616383 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 2859.4098587485 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2670. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2831 1701. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2091 367. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000001049 0.000000142 -0.000000513 2 9 0.000000482 0.000001836 -0.000000527 3 9 0.000001239 -0.000000136 0.000000722 4 8 -0.000000430 -0.000000065 -0.000000279 5 1 -0.000000426 0.000000085 -0.000000146 6 7 0.000000950 -0.000000174 0.000000398 7 7 0.000000037 -0.000000144 0.000000031 8 7 0.000000442 -0.000000360 0.000000287 9 7 -0.000000185 -0.000000228 -0.000000027 10 7 -0.000000671 -0.000000556 0.000000078 11 6 0.000000331 0.000000005 0.000000183 12 6 0.000000879 -0.000000387 0.000000688 13 6 0.000000148 -0.000000639 0.000000447 14 6 0.000000096 -0.000000096 0.000000133 15 6 0.000000406 0.000000244 0.000000135 16 6 0.000000340 0.000000958 -0.000000172 17 6 0.000000964 0.000001363 -0.000000129 18 6 0.000001210 0.000001242 0.000000085 19 6 0.000001512 0.000000833 0.000000331 20 6 0.000001309 0.000000275 0.000000474 21 6 0.000000092 -0.000000281 0.000000182 22 6 -0.000000336 -0.000000149 -0.000000189 23 6 -0.000001162 0.000000067 -0.000000599 24 6 -0.000000778 -0.000000149 -0.000000253 25 6 -0.000000724 -0.000000176 -0.000000247 26 6 -0.000001200 -0.000000133 -0.000000549 27 6 -0.000001170 -0.000000103 -0.000000403 28 6 -0.000000708 -0.000000450 -0.000000117 29 6 -0.000000228 -0.000000492 0.000000207 30 6 -0.000000248 -0.000000486 0.000000036 31 6 -0.000000574 -0.000000535 -0.000000383 32 1 0.000000225 0.000000322 -0.000000026 33 1 0.000001242 -0.000000670 0.000000860 34 1 -0.000000085 0.000000983 -0.000000443 35 1 0.000001538 0.000001598 0.000000098 36 1 0.000000376 -0.000000555 0.000000364 37 1 -0.000001572 0.000000152 -0.000000818 38 1 -0.000001583 0.000000034 -0.000000760 39 1 -0.000001525 -0.000000131 -0.000000696 40 1 0.000000185 -0.000000692 0.000000330 41 1 0.000000135 -0.000000485 0.000000255 42 1 0.000000614 -0.000000843 0.000000629 43 1 -0.000000098 -0.000001023 0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001836 RMS 0.000000656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000059 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 106 109 111 116 117 118 124 146 DE= 1.23D-11 DEPred=-3.70D-12 R=-3.32D+00 Trust test=-3.32D+00 RLast= 3.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00071 0.00213 0.00366 0.00439 0.00755 Eigenvalues --- 0.01056 0.01270 0.01439 0.01648 0.01832 Eigenvalues --- 0.01877 0.01942 0.01986 0.02018 0.02055 Eigenvalues --- 0.02124 0.02169 0.02184 0.02187 0.02216 Eigenvalues --- 0.02220 0.02234 0.02283 0.02308 0.02416 Eigenvalues --- 0.02502 0.02517 0.02576 0.02726 0.02828 Eigenvalues --- 0.03015 0.03405 0.03749 0.04012 0.05446 Eigenvalues --- 0.05577 0.05716 0.06174 0.06762 0.07006 Eigenvalues --- 0.07376 0.07821 0.09157 0.09828 0.12293 Eigenvalues --- 0.12910 0.14195 0.14851 0.15790 0.15847 Eigenvalues --- 0.15945 0.15953 0.16002 0.16015 0.16167 Eigenvalues --- 0.16391 0.17428 0.19459 0.20388 0.21120 Eigenvalues --- 0.21931 0.22161 0.22633 0.23044 0.23765 Eigenvalues --- 0.23985 0.24146 0.24256 0.24459 0.24993 Eigenvalues --- 0.25137 0.25633 0.25671 0.26969 0.28253 Eigenvalues --- 0.28733 0.29989 0.30388 0.31770 0.32193 Eigenvalues --- 0.33053 0.33814 0.34329 0.34954 0.35173 Eigenvalues --- 0.35210 0.35273 0.35411 0.35429 0.35482 Eigenvalues --- 0.35549 0.35590 0.35758 0.35879 0.36006 Eigenvalues --- 0.36028 0.36213 0.36307 0.40874 0.42147 Eigenvalues --- 0.42699 0.42847 0.43860 0.46121 0.46508 Eigenvalues --- 0.47048 0.47103 0.48274 0.49100 0.50522 Eigenvalues --- 0.51164 0.51294 0.51850 0.52452 0.53560 Eigenvalues --- 0.56226 0.57024 0.57934 0.60713 0.62065 Eigenvalues --- 0.64757 0.69079 1.34732 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-8.23184450D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.12100644D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006138 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.24083 -0.00000 0.00000 -0.00000 -0.00000 3.24083 R3 2.54101 0.00000 0.00000 0.00000 0.00000 2.54101 R4 2.55794 -0.00000 0.00000 -0.00000 -0.00000 2.55794 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60610 0.00000 0.00000 0.00000 0.00000 2.60610 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53144 -0.00000 0.00000 -0.00000 -0.00000 2.53144 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60338 0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 -0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05061 0.00000 0.00000 -0.00000 -0.00000 2.05061 R20 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96306 -0.00000 0.00000 -0.00000 -0.00000 2.96306 R22 2.77293 -0.00000 0.00000 0.00000 0.00000 2.77293 R23 2.79377 -0.00000 0.00000 0.00000 0.00000 2.79377 R24 2.77556 -0.00000 0.00000 0.00000 0.00000 2.77556 R25 2.98648 0.00000 0.00000 0.00000 0.00000 2.98648 R26 2.54024 -0.00000 0.00000 -0.00000 -0.00000 2.54024 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73281 0.00000 0.00000 0.00000 0.00000 2.73281 R29 2.54925 0.00000 0.00000 -0.00000 -0.00000 2.54925 R30 2.05726 0.00000 0.00000 0.00000 0.00000 2.05726 R31 2.51985 0.00000 0.00000 -0.00000 -0.00000 2.51985 R32 2.79168 -0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 -0.00000 0.00000 0.00000 0.00000 2.64302 R39 2.61407 0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 R41 2.64280 -0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 -0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 -0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70927 -0.00000 0.00000 0.00000 0.00000 2.70927 R45 2.61590 0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 -0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 -0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79616 -0.00000 0.00000 0.00000 0.00000 1.79616 A5 1.90786 0.00000 0.00000 0.00000 0.00000 1.90786 A6 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28028 -0.00000 0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 0.00000 0.00000 -0.00000 -0.00000 1.95486 A9 1.99789 0.00000 0.00000 -0.00000 -0.00000 1.99789 A10 2.15941 -0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 -0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93105 0.00000 0.00000 0.00000 0.00000 1.93105 A16 1.88965 -0.00000 0.00000 -0.00000 -0.00000 1.88965 A17 1.90190 -0.00000 0.00000 0.00000 0.00000 1.90190 A18 1.96151 -0.00000 0.00000 -0.00000 -0.00000 1.96151 A19 1.87389 -0.00000 0.00000 0.00000 0.00000 1.87389 A20 1.90506 0.00000 0.00000 -0.00000 -0.00000 1.90506 A21 1.97114 0.00000 0.00000 0.00000 0.00000 1.97114 A22 2.00505 -0.00000 0.00000 -0.00000 -0.00000 2.00505 A23 2.00655 0.00000 0.00000 -0.00000 -0.00000 2.00654 A24 2.12704 0.00000 0.00000 0.00000 0.00000 2.12704 A25 2.10826 -0.00000 0.00000 -0.00000 -0.00000 2.10826 A26 2.03172 0.00000 0.00000 0.00000 0.00000 2.03172 A27 2.15129 -0.00000 0.00000 0.00000 0.00000 2.15129 A28 1.94692 -0.00000 0.00000 -0.00000 -0.00000 1.94692 A29 2.08076 0.00000 0.00000 0.00000 0.00000 2.08076 A30 2.10293 -0.00000 0.00000 -0.00000 -0.00000 2.10293 A31 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A32 2.08293 -0.00000 0.00000 -0.00000 -0.00000 2.08293 A33 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A34 2.10750 -0.00000 0.00000 0.00000 0.00000 2.10750 A35 2.07241 0.00000 0.00000 0.00000 0.00000 2.07241 A36 2.08696 0.00000 0.00000 -0.00000 -0.00000 2.08696 A37 2.03471 -0.00000 0.00000 -0.00000 -0.00000 2.03471 A38 2.06156 0.00000 0.00000 0.00000 0.00000 2.06157 A39 2.17204 -0.00000 0.00000 0.00000 0.00000 2.17204 A40 2.12815 -0.00000 0.00000 0.00000 0.00000 2.12815 A41 2.05348 0.00000 0.00000 0.00000 0.00000 2.05348 A42 2.11354 0.00000 0.00000 0.00000 0.00000 2.11355 A43 2.10864 -0.00000 0.00000 -0.00000 -0.00000 2.10864 A44 2.18929 0.00000 0.00000 0.00000 0.00000 2.18929 A45 2.02630 -0.00000 0.00000 -0.00000 -0.00000 2.02630 A46 2.14647 -0.00000 0.00000 0.00000 0.00000 2.14647 A47 1.92983 0.00000 0.00000 0.00000 0.00000 1.92983 A48 1.94079 -0.00000 0.00000 -0.00000 -0.00000 1.94079 A49 1.98896 0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19489 0.00000 0.00000 0.00000 0.00000 2.19489 A51 2.09905 -0.00000 0.00000 0.00000 0.00000 2.09905 A52 1.93382 0.00000 0.00000 -0.00000 -0.00000 1.93382 A53 2.10020 -0.00000 0.00000 -0.00000 -0.00000 2.10020 A54 2.24914 0.00000 0.00000 0.00000 0.00000 2.24914 A55 1.99344 -0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07771 -0.00000 0.00000 0.00000 0.00000 2.07771 A57 2.21203 0.00000 0.00000 -0.00000 -0.00000 2.21203 A58 2.12019 0.00000 0.00000 -0.00000 -0.00000 2.12019 A59 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07433 -0.00000 0.00000 0.00000 0.00000 2.07433 A61 2.10874 -0.00000 0.00000 -0.00000 -0.00000 2.10874 A62 2.10157 0.00000 0.00000 0.00000 0.00000 2.10157 A63 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 A64 2.09030 0.00000 0.00000 -0.00000 -0.00000 2.09030 A65 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A66 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A67 2.09399 0.00000 0.00000 0.00000 0.00000 2.09399 A68 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09528 -0.00000 0.00000 -0.00000 -0.00000 2.09528 A70 2.09018 -0.00000 0.00000 -0.00000 -0.00000 2.09018 A71 2.09368 0.00000 0.00000 0.00000 0.00000 2.09369 A72 2.09932 -0.00000 0.00000 0.00000 0.00000 2.09932 A73 2.10883 0.00000 0.00000 -0.00000 -0.00000 2.10883 A74 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A75 2.09791 -0.00000 0.00000 -0.00000 -0.00000 2.09791 A76 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 A77 3.14184 0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00921 0.00000 0.00000 0.00000 0.00000 0.00921 D2 3.12518 0.00000 0.00000 0.00000 0.00000 3.12519 D3 -0.00784 -0.00000 0.00000 -0.00000 -0.00000 -0.00784 D4 3.14003 0.00000 0.00000 0.00001 0.00001 3.14004 D5 -0.81324 -0.00000 0.00000 0.00000 0.00000 -0.81324 D6 1.73356 -0.00000 0.00000 0.00000 0.00000 1.73356 D7 2.95455 0.00000 0.00000 0.00000 0.00000 2.95456 D8 -0.00820 -0.00000 0.00000 -0.00000 -0.00000 -0.00820 D9 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D10 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D11 -3.13187 -0.00000 0.00000 -0.00000 -0.00000 -3.13187 D12 -0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D13 3.12650 0.00000 0.00000 0.00000 0.00000 3.12650 D14 0.00525 -0.00000 0.00000 0.00000 0.00000 0.00525 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D17 3.13459 0.00000 0.00000 0.00000 0.00000 3.13459 D18 -3.12954 -0.00000 0.00000 -0.00000 -0.00000 -3.12954 D19 0.01011 -0.00000 0.00000 -0.00000 -0.00000 0.01011 D20 -0.87101 -0.00000 0.00000 -0.00000 -0.00000 -0.87101 D21 -3.02768 -0.00000 0.00000 -0.00000 -0.00000 -3.02768 D22 1.18541 -0.00000 0.00000 -0.00000 -0.00000 1.18541 D23 2.25193 0.00000 0.00000 0.00000 0.00000 2.25193 D24 0.09526 -0.00000 0.00000 0.00000 0.00000 0.09526 D25 -1.97484 0.00000 0.00000 0.00000 0.00000 -1.97484 D26 -0.00786 0.00000 0.00000 -0.00000 -0.00000 -0.00786 D27 -3.12539 0.00000 0.00000 -0.00000 -0.00000 -3.12539 D28 0.00162 -0.00000 0.00000 0.00000 0.00000 0.00162 D29 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D30 1.14998 -0.00000 0.00000 -0.00000 -0.00000 1.14998 D31 -1.34989 -0.00000 0.00000 -0.00000 -0.00000 -1.34990 D32 -2.65845 -0.00000 0.00000 -0.00000 -0.00000 -2.65845 D33 -3.01855 0.00000 0.00000 -0.00000 -0.00000 -3.01855 D34 0.76476 0.00000 0.00000 -0.00000 -0.00000 0.76475 D35 -0.54380 -0.00000 0.00000 -0.00000 -0.00000 -0.54380 D36 -0.92350 -0.00000 0.00000 -0.00000 -0.00000 -0.92350 D37 2.85981 -0.00000 0.00000 -0.00000 -0.00000 2.85981 D38 1.55126 -0.00000 0.00000 -0.00000 -0.00000 1.55125 D39 -0.03816 -0.00000 0.00000 -0.00000 -0.00000 -0.03816 D40 -2.56369 0.00000 0.00000 -0.00000 -0.00000 -2.56369 D41 2.45035 0.00000 0.00000 0.00000 0.00000 2.45035 D42 -0.07518 0.00000 0.00000 0.00000 0.00000 -0.07518 D43 0.10051 -0.00000 0.00000 0.00000 0.00000 0.10051 D44 2.67379 -0.00000 0.00000 -0.00000 -0.00000 2.67379 D45 -2.36171 -0.00000 0.00000 0.00000 0.00000 -2.36170 D46 0.21158 -0.00000 0.00000 0.00000 0.00000 0.21158 D47 -2.85276 0.00000 0.00000 -0.00001 -0.00001 -2.85276 D48 0.30328 -0.00000 0.00000 -0.00001 -0.00001 0.30327 D49 -0.25741 0.00000 0.00000 -0.00000 -0.00000 -0.25742 D50 2.89862 -0.00000 0.00000 -0.00001 -0.00001 2.89862 D51 2.32168 0.00000 0.00000 -0.00001 -0.00001 2.32167 D52 -0.80547 0.00000 0.00000 -0.00001 -0.00001 -0.80548 D53 0.03071 -0.00000 0.00000 0.00001 0.00001 0.03072 D54 3.04230 -0.00000 0.00000 0.00001 0.00001 3.04231 D55 -2.52081 0.00000 0.00000 0.00001 0.00001 -2.52080 D56 0.49078 -0.00000 0.00000 0.00000 0.00000 0.49079 D57 1.19138 -0.00000 0.00000 0.00001 0.00001 1.19139 D58 -2.08021 -0.00000 0.00000 0.00001 0.00001 -2.08021 D59 -0.21487 -0.00000 0.00000 0.00000 0.00000 -0.21487 D60 -2.56671 -0.00000 0.00000 -0.00000 -0.00000 -2.56671 D61 2.31336 -0.00000 0.00000 -0.00000 -0.00000 2.31336 D62 -0.03848 -0.00000 0.00000 -0.00000 -0.00000 -0.03848 D63 3.13313 -0.00000 0.00000 -0.00000 -0.00000 3.13313 D64 -0.20400 -0.00000 0.00000 0.00000 0.00000 -0.20400 D65 -0.02304 0.00000 0.00000 -0.00000 -0.00000 -0.02304 D66 2.92300 0.00000 0.00000 0.00000 0.00000 2.92301 D67 -2.84901 -0.00000 0.00000 0.00000 0.00000 -2.84900 D68 0.46869 0.00000 0.00000 0.00000 0.00000 0.46869 D69 0.48420 -0.00000 0.00000 0.00000 0.00000 0.48420 D70 -2.48129 -0.00000 0.00000 0.00000 0.00000 -2.48129 D71 -0.25702 0.00000 0.00000 -0.00000 -0.00000 -0.25702 D72 2.69608 0.00000 0.00000 -0.00000 -0.00000 2.69608 D73 2.76701 -0.00000 0.00000 -0.00000 -0.00000 2.76700 D74 -0.24008 0.00000 0.00000 -0.00000 -0.00000 -0.24009 D75 -0.09112 -0.00000 0.00000 -0.00002 -0.00002 -0.09115 D76 3.02337 -0.00000 0.00000 -0.00002 -0.00002 3.02335 D77 1.24786 -0.00000 0.00000 -0.00002 -0.00002 1.24784 D78 -1.92084 -0.00000 0.00000 -0.00002 -0.00002 -1.92086 D79 -2.68773 -0.00000 0.00000 -0.00002 -0.00002 -2.68775 D80 0.42676 -0.00000 0.00000 -0.00002 -0.00002 0.42674 D81 0.00534 0.00000 0.00000 0.00000 0.00000 0.00534 D82 -3.13558 0.00000 0.00000 0.00001 0.00001 -3.13557 D83 3.13998 -0.00000 0.00000 -0.00001 -0.00001 3.13997 D84 -0.00094 0.00000 0.00000 -0.00001 -0.00001 -0.00094 D85 3.14124 -0.00000 0.00000 -0.00008 -0.00008 3.14116 D86 -0.00036 -0.00000 0.00000 -0.00008 -0.00008 -0.00044 D87 -0.00105 -0.00000 0.00000 -0.00009 -0.00009 -0.00114 D88 3.14053 -0.00000 0.00000 -0.00009 -0.00009 3.14044 D89 -3.14150 -0.00000 0.00000 -0.00001 -0.00001 -3.14151 D90 0.00025 -0.00000 0.00000 -0.00001 -0.00001 0.00024 D91 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D92 -3.14133 -0.00000 0.00000 -0.00001 -0.00001 -3.14134 D93 -3.14144 0.00000 0.00000 0.00001 0.00001 -3.14143 D94 0.00009 0.00000 0.00000 0.00000 0.00000 0.00010 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00015 D96 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D98 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14120 -0.00000 0.00000 0.00001 0.00001 3.14121 D100 -0.00026 -0.00000 0.00000 0.00000 0.00000 -0.00026 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D104 0.00019 0.00000 0.00000 0.00000 0.00000 0.00020 D105 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000350 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-3.358748D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732993 5.276224 7.319066 2 9 0 -1.124222 7.878374 3.771790 3 9 0 3.834120 9.718477 3.960891 4 8 0 3.139152 5.677432 4.877615 5 1 0 3.376342 5.429710 3.957949 6 7 0 5.318627 7.406519 0.969549 7 7 0 4.495115 6.001972 2.519051 8 7 0 4.997061 7.113109 3.110133 9 7 0 2.016960 7.547552 8.471803 10 7 0 -0.448102 9.374167 15.437738 11 6 0 4.708284 6.228155 1.237147 12 6 0 5.478259 7.936436 2.169358 13 6 0 4.934059 7.260112 4.554963 14 6 0 3.530427 6.987315 5.059258 15 6 0 2.380800 8.044514 4.920486 16 6 0 1.044585 7.520254 4.566442 17 6 0 0.090845 8.347803 4.105442 18 6 0 0.283435 9.778337 4.193783 19 6 0 1.558901 10.217516 4.182566 20 6 0 2.589574 9.395872 4.384290 21 6 0 3.039575 7.615166 6.291351 22 6 0 2.290479 6.927921 7.363239 23 6 0 1.090008 5.482140 8.895549 24 6 0 1.333196 6.743678 9.357342 25 6 0 0.942604 7.293546 10.668630 26 6 0 0.246583 6.522456 11.606393 27 6 0 -0.113225 7.052138 12.832570 28 6 0 0.221117 8.374171 13.142851 29 6 0 0.916155 9.154748 12.215208 30 6 0 1.270835 8.614309 10.991137 31 6 0 -0.149253 8.927515 14.412529 32 1 0 4.413446 5.518992 0.476995 33 1 0 5.925075 8.892334 2.399082 34 1 0 0.837690 6.466668 4.694709 35 1 0 -0.579367 10.398559 4.430575 36 1 0 3.646621 8.420337 6.691216 37 1 0 0.580433 4.667291 9.387227 38 1 0 -0.020368 5.496228 11.383022 39 1 0 -0.652211 6.446699 13.551861 40 1 0 1.175111 10.179301 12.455967 41 1 0 1.809149 9.212572 10.267161 42 1 0 5.278718 8.256734 4.810833 43 1 0 5.595412 6.522644 5.016232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245764 0.000000 3 F 5.951948 5.292154 0.000000 4 O 2.845863 4.923754 4.201596 0.000000 5 H 3.744498 5.126957 4.313130 0.981535 0.000000 6 N 7.596795 7.041697 4.061654 4.797169 4.075632 7 N 5.585353 6.055344 4.040820 2.739851 1.910383 8 N 5.634129 6.204316 2.977274 2.938876 2.485831 9 N 2.562884 5.662738 5.325722 4.204147 5.167984 10 N 9.352173 11.780870 12.254550 11.749487 12.726770 11 C 6.837271 6.570066 4.512793 4.002310 3.132786 12 C 6.900960 6.794404 3.014707 4.231924 3.728376 13 C 4.671499 6.139901 2.757961 2.414679 2.476546 14 C 3.356387 4.910939 2.959373 1.379089 1.913833 15 C 3.719714 3.692193 2.415598 2.485964 2.958848 16 C 3.617529 2.337402 3.602830 2.807140 3.190255 17 C 4.739054 1.344647 3.988954 4.125446 4.396761 18 C 5.669007 2.401965 3.558818 5.043825 5.341558 19 C 5.855281 3.583221 2.339830 4.857227 5.126074 20 C 5.130122 4.058354 1.353601 3.791069 4.065859 21 C 2.869495 4.873877 3.238250 2.400704 3.214715 22 C 1.743802 5.045994 4.663260 2.909002 3.875530 23 C 1.714972 6.074344 7.058863 4.514523 5.441504 24 C 2.543192 6.206838 6.650243 4.946343 5.920675 25 C 3.989220 7.223587 7.696422 6.400977 7.377683 26 C 4.705707 8.068372 9.029876 7.372752 8.335957 27 C 6.079566 9.154372 10.069637 8.703395 9.673069 28 C 6.767534 9.480113 9.958380 9.170684 10.148286 29 C 6.299395 8.779726 8.773030 8.418653 9.386733 30 C 4.984025 7.641785 7.563992 7.034985 8.002535 31 C 8.197072 10.736694 11.212921 10.596756 11.574226 32 H 7.352395 6.862079 5.487151 4.584145 3.633263 33 H 7.406487 7.252933 2.737490 4.923423 4.573388 34 H 3.017611 2.587237 4.482337 2.439892 2.839516 35 H 6.318917 2.661239 4.490210 6.026298 6.368709 36 H 3.733847 5.619405 3.029026 3.327191 4.060499 37 H 2.444684 6.689547 8.096053 5.282426 6.154303 38 H 4.431525 8.051334 9.368698 7.234343 8.165401 39 H 6.775466 9.895569 11.082346 9.497828 10.454982 40 H 7.123142 9.273410 8.913417 9.030820 9.980999 41 H 4.918526 7.250834 6.642701 6.581286 7.521455 42 H 5.267527 6.497724 2.223951 3.351866 3.512622 43 H 4.666357 6.967074 3.798584 2.601310 2.690491 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184397 1.354974 0.000000 9 N 8.197848 6.630635 6.149573 0.000000 10 N 15.698894 14.237260 13.664993 7.611656 0.000000 11 C 1.353761 1.319045 2.091558 7.830983 15.431867 12 C 1.321300 2.197955 1.339581 7.200878 14.602697 13 C 3.608950 2.433213 1.453655 4.892211 12.323623 14 C 4.483203 2.890359 2.442525 3.774906 11.368316 15 C 4.964651 3.795944 3.315074 3.604331 10.971930 16 C 5.587307 4.289889 4.231864 4.024687 11.128800 17 C 6.168430 5.236138 5.156167 4.838949 11.391436 18 C 6.432290 5.899483 5.522319 5.126691 11.274973 19 C 5.688648 5.399949 4.754829 5.073074 11.463778 20 C 4.802677 4.316104 3.553938 4.522382 11.463275 21 C 5.793029 4.353302 3.768815 2.409291 9.945570 22 C 7.090698 5.402217 5.044679 1.299104 8.870259 23 C 9.187269 7.247392 7.169112 2.303199 7.766202 24 C 9.310106 7.570341 7.251759 1.377652 6.860300 25 C 10.641170 8.983548 8.579164 2.458619 5.385856 26 C 11.817345 10.044934 9.752043 3.743088 4.826391 27 C 13.052275 11.344969 10.983831 4.878465 3.505832 28 C 13.232922 11.694422 11.182815 5.072183 2.591207 29 C 12.202578 10.805758 10.184521 4.219944 3.506286 30 C 10.875458 9.433797 8.845823 2.835792 4.827462 31 C 14.591944 13.098998 12.550728 6.472171 1.157524 32 H 2.150517 2.099985 3.132928 8.589247 16.196323 33 H 2.149183 3.226976 2.128954 7.345730 14.520885 34 H 5.902451 4.280909 4.497681 4.101881 11.203548 35 H 7.464404 6.980993 6.605626 5.585757 11.055508 36 H 6.046561 4.896467 4.044341 2.566717 9.704545 37 H 10.040475 8.017352 8.055466 3.346268 7.734420 38 H 11.857255 9.960690 9.809669 4.102906 5.626908 39 H 13.960183 12.182595 11.890671 5.843230 3.488304 40 H 12.521775 11.278954 10.552415 4.848544 3.489129 41 H 10.100685 8.806563 8.111323 2.457394 5.644127 42 H 3.934453 3.309116 2.068717 4.954262 12.123376 43 H 4.151324 2.778069 2.083240 5.079047 12.379944 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070898 3.611981 1.516217 0.000000 15 C 4.720523 4.144230 2.695928 1.567983 0.000000 16 C 5.116290 5.057340 3.898181 2.589653 1.478400 17 C 5.834447 5.739501 4.984161 3.819871 2.449525 18 C 6.397248 5.871720 5.300963 4.368273 2.816590 19 C 5.874446 4.961623 4.502956 3.884547 2.437618 20 C 4.942456 3.921783 3.176037 2.672440 1.468762 21 C 5.500307 4.800128 2.594259 1.467374 1.580378 22 C 6.623025 6.177009 3.871082 2.617121 2.687374 23 C 8.502916 8.397736 6.064536 4.789397 4.902349 24 C 8.808777 8.382800 6.024596 4.833291 4.740816 25 C 10.211184 9.655211 7.301353 6.185116 5.972731 26 C 11.292239 10.882436 8.499367 7.339257 7.181427 27 C 12.584902 12.072729 9.697274 8.585149 8.355002 28 C 12.902939 12.175661 9.859248 8.844172 8.507654 29 C 11.977605 11.100279 8.855087 7.920846 7.522684 30 C 10.613676 9.797231 7.528440 6.552866 6.197539 31 C 14.299402 13.510972 11.215699 10.236606 9.863049 32 H 1.080589 3.137189 4.464567 4.892120 5.500412 33 H 3.150956 1.079889 2.879945 4.054624 4.431497 34 H 5.195491 5.483840 4.174844 2.766732 2.218505 35 H 7.453154 6.918814 6.345328 5.377940 3.813676 36 H 5.973246 4.902680 2.750854 2.174934 2.208852 37 H 9.268185 9.315237 7.001968 5.728550 5.882068 38 H 11.217605 11.003687 8.618586 7.404153 7.350085 39 H 13.432604 13.013968 10.621310 9.482142 9.287238 40 H 12.407933 11.373736 9.223732 8.393307 7.924297 41 H 9.942479 8.981387 6.797526 5.919190 5.502551 42 H 4.148706 2.668295 1.085134 2.174779 2.907747 43 H 3.892969 3.180759 1.092710 2.117057 3.557947 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446141 0.000000 19 C 2.772563 2.378437 1.349006 0.000000 20 C 2.436824 2.723940 2.345388 1.333446 0.000000 21 C 2.638997 3.742988 4.083553 3.662185 2.647697 22 C 3.118522 4.179437 4.711533 4.633931 3.879997 23 C 4.785095 5.670579 6.419849 6.697451 6.157715 24 C 4.862004 5.630195 6.080583 6.236730 5.774415 25 C 6.107249 6.701670 6.966515 7.141320 6.828266 26 C 7.154950 7.721425 8.096228 8.395764 8.118183 27 C 8.359936 8.825144 9.067422 9.361528 9.174512 28 C 8.658063 9.038386 9.058773 9.245231 9.130490 29 C 7.822511 8.191495 8.070468 8.128095 8.011352 30 C 6.521108 6.991151 6.966630 7.000707 6.782356 31 C 10.017537 10.326168 10.263229 10.451508 10.406061 32 H 5.663731 6.312898 7.000966 6.629918 5.798591 33 H 5.513550 6.102984 5.986155 4.899020 3.914099 34 H 1.081342 2.108004 3.394890 3.853738 3.427199 35 H 3.307615 2.181856 1.088657 2.160202 3.324110 36 H 3.477845 4.397161 4.403675 3.725823 2.718626 37 H 5.620925 6.456246 7.292657 7.671433 7.171158 38 H 7.190033 7.817098 8.373405 8.753926 8.426226 39 H 9.207029 9.664427 9.977417 10.338847 10.161257 40 H 8.326595 8.617499 8.319828 8.282386 8.232038 41 H 5.995556 6.455011 6.287591 6.172101 5.937241 42 H 4.304650 5.236401 5.258220 4.251638 2.951453 43 H 4.680551 5.870349 6.284350 5.535386 4.205930 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864288 3.588323 2.539042 1.474583 0.000000 26 C 6.102826 4.727184 3.023623 2.507568 1.399437 27 C 7.283179 5.975518 4.405996 3.776837 2.419854 28 C 7.447338 6.306966 5.211371 4.269111 2.794649 29 C 6.478526 5.512634 4.953626 3.762258 2.420057 30 C 5.120031 4.128586 3.772886 2.484439 1.398629 31 C 8.822948 7.722898 6.621438 5.702782 4.228331 32 H 6.331525 7.342508 9.050892 9.478837 10.911701 33 H 5.010692 6.458487 8.787001 8.609265 9.786039 34 H 2.952391 3.073174 4.322038 4.697063 6.031788 35 H 4.930163 5.374184 6.847917 6.425658 7.132379 36 H 1.084756 2.125567 4.475304 3.907856 4.939755 37 H 4.931712 3.482992 1.079533 2.208829 2.944550 38 H 6.307001 4.852671 2.724088 2.737088 2.160561 39 H 8.228584 6.869501 5.064281 4.650164 3.402000 40 H 6.932064 6.144217 5.894671 4.629253 3.402384 41 H 4.457882 3.726133 4.039134 2.673899 2.143534 42 H 2.759947 4.148505 6.475227 6.207030 7.351422 43 H 3.058077 4.073729 6.035761 6.087739 7.361556 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421101 1.397462 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433683 2.452539 3.717616 32 H 11.926156 13.247700 13.643738 12.776362 11.401938 33 H 11.074122 12.194469 12.175065 11.023360 9.775616 34 H 6.937139 8.214122 8.682732 7.986854 6.666707 35 H 8.197483 9.055901 8.980127 8.023974 7.046117 36 H 6.270659 7.329709 7.304779 6.205585 4.916432 37 H 2.911664 4.247240 5.289119 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867090 3.397530 39 H 2.144391 1.083716 2.155259 3.402931 3.867033 40 H 3.867358 3.403056 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631903 9.740245 9.747597 8.640785 7.374765 43 H 8.487649 9.693505 9.917314 8.980460 7.666584 31 32 33 34 35 31 C 0.000000 32 H 15.054413 0.000000 33 H 13.461857 4.166399 0.000000 34 H 10.073025 5.610101 6.085659 0.000000 35 H 10.098929 8.023038 6.978785 4.187790 0.000000 36 H 8.618849 6.900897 4.882269 3.961433 5.184866 37 H 6.628394 9.737023 9.759629 5.032262 7.665570 38 H 4.579111 11.772878 11.295708 6.812602 8.525365 39 H 2.673605 14.052531 13.176733 8.981611 9.940843 40 H 2.673769 13.255229 11.196401 8.610147 8.217858 41 H 4.593547 10.782961 8.885385 6.287761 6.416955 42 H 11.050131 5.198662 2.576491 4.789630 6.248934 43 H 11.272753 4.796774 3.545925 4.768902 7.313932 36 37 38 39 40 36 H 0.000000 37 H 5.545748 0.000000 38 H 6.634023 2.243055 0.000000 39 H 8.333285 4.693600 2.450812 0.000000 40 H 6.514190 6.336644 4.950915 4.297954 0.000000 41 H 4.097721 4.789948 4.289929 4.949505 2.475368 42 H 2.495266 7.476721 8.882251 10.717169 8.887291 43 H 3.194463 6.906369 8.551405 10.578067 9.394672 41 42 43 41 H 0.000000 42 H 6.536287 0.000000 43 H 7.010260 1.774698 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): 0.3202110 0.0637646 0.0616383 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 2859.4090628997 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000040 -0.000039 0.000025 Rot= 1.000000 0.000001 -0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2318. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 1031 316. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 760. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2504 1750. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000001047 -0.000000019 -0.000000576 2 9 0.000000650 0.000001914 -0.000000414 3 9 0.000001503 -0.000000014 0.000000614 4 8 -0.000000248 0.000000051 -0.000000362 5 1 -0.000000421 -0.000000091 -0.000000278 6 7 0.000000909 -0.000000035 0.000000436 7 7 -0.000000032 -0.000000149 0.000000211 8 7 0.000000417 -0.000000478 0.000000465 9 7 -0.000000252 -0.000000315 -0.000000019 10 7 -0.000000359 -0.000001012 -0.000001027 11 6 0.000000445 0.000000214 0.000000306 12 6 0.000000924 -0.000000620 0.000000388 13 6 0.000000091 -0.000000662 0.000000303 14 6 -0.000000109 -0.000000290 0.000000164 15 6 0.000000540 0.000000310 0.000000160 16 6 0.000000272 0.000000940 -0.000000204 17 6 0.000000884 0.000001344 -0.000000202 18 6 0.000001380 0.000001237 0.000000033 19 6 0.000001348 0.000000968 0.000000398 20 6 0.000000947 0.000000170 0.000000522 21 6 0.000000121 -0.000000160 0.000000082 22 6 -0.000000358 -0.000000239 0.000000052 23 6 -0.000000951 0.000000130 -0.000000696 24 6 -0.000000831 0.000000028 -0.000000265 25 6 -0.000000669 -0.000000137 -0.000000256 26 6 -0.000001127 0.000000002 -0.000000625 27 6 -0.000001112 -0.000000001 -0.000000363 28 6 -0.000000729 -0.000000438 -0.000000032 29 6 -0.000000319 -0.000000570 0.000000242 30 6 -0.000000252 -0.000000685 -0.000000025 31 6 -0.000000943 -0.000000076 0.000000739 32 1 0.000000170 0.000000338 -0.000000053 33 1 0.000001220 -0.000000636 0.000000853 34 1 -0.000000116 0.000000986 -0.000000447 35 1 0.000001584 0.000001545 0.000000108 36 1 0.000000324 -0.000000484 0.000000482 37 1 -0.000001579 0.000000139 -0.000000805 38 1 -0.000001550 -0.000000017 -0.000000762 39 1 -0.000001498 -0.000000092 -0.000000636 40 1 0.000000105 -0.000000678 0.000000356 41 1 0.000000118 -0.000000490 0.000000157 42 1 0.000000589 -0.000000802 0.000000627 43 1 -0.000000037 -0.000001127 0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001914 RMS 0.000000670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001084 RMS 0.000000104 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 50 106 107 109 111 116 117 118 124 147 DE= 2.00D-11 DEPred=-3.36D-11 R=-5.96D-01 Trust test=-5.96D-01 RLast= 1.81D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00058 0.00218 0.00341 0.00382 0.00737 Eigenvalues --- 0.01085 0.01304 0.01501 0.01653 0.01830 Eigenvalues --- 0.01881 0.01941 0.01999 0.02020 0.02052 Eigenvalues --- 0.02126 0.02169 0.02178 0.02194 0.02216 Eigenvalues --- 0.02223 0.02234 0.02295 0.02302 0.02410 Eigenvalues --- 0.02509 0.02552 0.02586 0.02710 0.02817 Eigenvalues --- 0.03058 0.03395 0.03778 0.03937 0.05533 Eigenvalues --- 0.05618 0.05758 0.06265 0.06774 0.07090 Eigenvalues --- 0.07323 0.07952 0.09199 0.09966 0.12386 Eigenvalues --- 0.13063 0.14335 0.15235 0.15779 0.15859 Eigenvalues --- 0.15946 0.15956 0.16002 0.16015 0.16115 Eigenvalues --- 0.16437 0.17427 0.19344 0.20611 0.21106 Eigenvalues --- 0.21969 0.22261 0.22615 0.22992 0.23866 Eigenvalues --- 0.24037 0.24251 0.24364 0.24474 0.24992 Eigenvalues --- 0.25082 0.25689 0.25782 0.26616 0.28268 Eigenvalues --- 0.28820 0.29745 0.30491 0.31677 0.32207 Eigenvalues --- 0.32972 0.33653 0.34403 0.34968 0.35151 Eigenvalues --- 0.35206 0.35354 0.35398 0.35452 0.35487 Eigenvalues --- 0.35543 0.35581 0.35727 0.35882 0.35998 Eigenvalues --- 0.36026 0.36153 0.36379 0.40990 0.42184 Eigenvalues --- 0.42759 0.43066 0.44299 0.46110 0.46844 Eigenvalues --- 0.46882 0.47307 0.48271 0.49326 0.50385 Eigenvalues --- 0.51044 0.51317 0.51521 0.52718 0.53638 Eigenvalues --- 0.55534 0.56462 0.56982 0.60516 0.60801 Eigenvalues --- 0.64808 0.66629 1.33908 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-5.93155476D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63773 0.36227 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002104 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.24083 0.00000 0.00000 -0.00000 -0.00000 3.24083 R3 2.54101 -0.00000 -0.00000 0.00000 0.00000 2.54102 R4 2.55794 0.00000 0.00000 -0.00000 0.00000 2.55794 R5 1.85483 0.00000 0.00000 -0.00000 0.00000 1.85483 R6 2.60610 0.00000 -0.00000 -0.00000 -0.00000 2.60610 R7 2.55824 -0.00000 -0.00000 0.00000 0.00000 2.55824 R8 2.49689 -0.00000 -0.00000 0.00000 -0.00000 2.49689 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53144 0.00000 0.00000 -0.00000 -0.00000 2.53144 R12 2.74701 -0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 -0.00000 0.00000 -0.00000 2.45495 R14 2.60338 -0.00000 -0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96306 0.00000 0.00000 0.00000 0.00000 2.96306 R22 2.77293 0.00000 -0.00000 -0.00000 -0.00000 2.77293 R23 2.79377 -0.00000 -0.00000 -0.00000 -0.00000 2.79377 R24 2.77556 0.00000 -0.00000 -0.00000 -0.00000 2.77556 R25 2.98648 -0.00000 -0.00000 0.00000 -0.00000 2.98648 R26 2.54024 -0.00000 0.00000 -0.00000 -0.00000 2.54024 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73281 -0.00000 -0.00000 -0.00000 -0.00000 2.73281 R29 2.54925 -0.00000 0.00000 0.00000 0.00000 2.54925 R30 2.05726 -0.00000 -0.00000 0.00000 0.00000 2.05726 R31 2.51985 0.00000 0.00000 0.00000 0.00000 2.51985 R32 2.79168 0.00000 0.00000 -0.00000 0.00000 2.79168 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 -0.00000 0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 -0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R41 2.64280 -0.00000 -0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 -0.00000 -0.00000 -0.00000 2.64082 R44 2.70927 -0.00000 -0.00000 -0.00000 -0.00000 2.70927 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 -0.00000 -0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 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D55 -2.52080 -0.00000 -0.00000 -0.00000 -0.00001 -2.52081 D56 0.49079 -0.00000 -0.00000 -0.00000 -0.00001 0.49078 D57 1.19139 -0.00000 -0.00000 -0.00001 -0.00001 1.19138 D58 -2.08021 0.00000 -0.00000 -0.00001 -0.00001 -2.08021 D59 -0.21487 0.00000 -0.00000 -0.00000 -0.00000 -0.21488 D60 -2.56671 0.00000 0.00000 -0.00000 -0.00000 -2.56671 D61 2.31336 -0.00000 0.00000 0.00000 0.00000 2.31336 D62 -0.03848 0.00000 0.00000 0.00000 0.00000 -0.03848 D63 3.13313 0.00000 0.00000 -0.00000 -0.00000 3.13313 D64 -0.20400 -0.00000 -0.00000 -0.00000 -0.00000 -0.20400 D65 -0.02304 0.00000 0.00000 0.00000 0.00000 -0.02304 D66 2.92301 0.00000 -0.00000 0.00000 -0.00000 2.92301 D67 -2.84900 -0.00000 -0.00000 -0.00000 -0.00000 -2.84901 D68 0.46869 0.00000 -0.00000 -0.00000 -0.00000 0.46869 D69 0.48420 0.00000 -0.00000 -0.00000 -0.00000 0.48420 D70 -2.48129 0.00000 -0.00000 -0.00000 -0.00000 -2.48129 D71 -0.25702 0.00000 0.00000 0.00000 0.00000 -0.25702 D72 2.69608 0.00000 0.00000 0.00000 0.00000 2.69608 D73 2.76700 -0.00000 0.00000 0.00000 0.00000 2.76701 D74 -0.24009 -0.00000 0.00000 0.00000 0.00000 -0.24008 D75 -0.09115 0.00000 0.00001 -0.00001 0.00000 -0.09114 D76 3.02335 0.00000 0.00001 -0.00001 0.00000 3.02335 D77 1.24784 0.00000 0.00001 -0.00000 0.00000 1.24784 D78 -1.92086 0.00000 0.00001 -0.00000 0.00000 -1.92085 D79 -2.68775 0.00000 0.00001 -0.00000 0.00000 -2.68775 D80 0.42674 0.00000 0.00001 -0.00000 0.00000 0.42675 D81 0.00534 -0.00000 -0.00000 -0.00000 -0.00000 0.00534 D82 -3.13557 -0.00000 -0.00000 0.00000 -0.00000 -3.13557 D83 3.13997 -0.00000 0.00000 -0.00000 0.00000 3.13997 D84 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D85 3.14116 0.00000 0.00003 0.00000 0.00003 3.14119 D86 -0.00044 0.00000 0.00003 0.00000 0.00003 -0.00041 D87 -0.00114 0.00000 0.00003 0.00000 0.00003 -0.00111 D88 3.14044 0.00000 0.00003 0.00000 0.00003 3.14047 D89 -3.14151 -0.00000 0.00000 -0.00000 0.00000 -3.14151 D90 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00024 D91 0.00010 -0.00000 0.00000 -0.00000 0.00000 0.00010 D92 -3.14134 0.00000 0.00000 -0.00000 0.00000 -3.14134 D93 -3.14143 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D94 0.00010 0.00000 -0.00000 0.00000 -0.00000 0.00009 D95 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D96 -3.14151 0.00000 -0.00000 0.00000 -0.00000 -3.14151 D97 -0.00023 0.00000 -0.00000 0.00000 -0.00000 -0.00023 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14121 0.00000 -0.00000 0.00000 -0.00000 3.14121 D100 -0.00026 -0.00000 -0.00000 0.00000 -0.00000 -0.00026 D101 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D104 0.00020 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D105 0.00012 -0.00000 0.00000 -0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 -0.00000 0.00000 -0.00000 0.00000 3.14151 D108 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00005 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 0.000021 0.000004 NO Predicted change in Energy=-1.301473D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732990 5.276220 7.319067 2 9 0 -1.124214 7.878390 3.771780 3 9 0 3.834136 9.718476 3.960911 4 8 0 3.139144 5.677429 4.877612 5 1 0 3.376330 5.429709 3.957945 6 7 0 5.318623 7.406522 0.969551 7 7 0 4.495100 6.001975 2.519047 8 7 0 4.997058 7.113105 3.110133 9 7 0 2.016960 7.547547 8.471805 10 7 0 -0.448108 9.374170 15.437735 11 6 0 4.708270 6.228162 1.237143 12 6 0 5.478263 7.936431 2.169361 13 6 0 4.934059 7.260101 4.554964 14 6 0 3.530426 6.987310 5.059260 15 6 0 2.380803 8.044516 4.920490 16 6 0 1.044587 7.520262 4.566442 17 6 0 0.090854 8.347814 4.105436 18 6 0 0.283450 9.778348 4.193776 19 6 0 1.558917 10.217523 4.182566 20 6 0 2.589585 9.395874 4.384297 21 6 0 3.039576 7.615160 6.291354 22 6 0 2.290478 6.927916 7.363240 23 6 0 1.090006 5.482137 8.895550 24 6 0 1.333196 6.743674 9.357343 25 6 0 0.942604 7.293543 10.668631 26 6 0 0.246614 6.522443 11.606409 27 6 0 -0.113196 7.052127 12.832586 28 6 0 0.221114 8.374173 13.142850 29 6 0 0.916121 9.154759 12.215192 30 6 0 1.270802 8.614318 10.991123 31 6 0 -0.149259 8.927519 14.412526 32 1 0 4.413423 5.519006 0.476988 33 1 0 5.925087 8.892324 2.399089 34 1 0 0.837687 6.466677 4.694710 35 1 0 -0.579352 10.398573 4.430561 36 1 0 3.646625 8.420328 6.691221 37 1 0 0.580429 4.667289 9.387227 38 1 0 -0.020310 5.496205 11.383052 39 1 0 -0.652156 6.446680 13.551888 40 1 0 1.175051 10.179322 12.455939 41 1 0 1.809093 9.212588 10.267135 42 1 0 5.278724 8.256720 4.810838 43 1 0 5.595407 6.522627 5.016229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245775 0.000000 3 F 5.951947 5.292157 0.000000 4 O 2.845864 4.923751 4.201597 0.000000 5 H 3.744499 5.126948 4.313133 0.981535 0.000000 6 N 7.596796 7.041683 4.061659 4.797170 4.075634 7 N 5.585353 6.055326 4.040820 2.739849 1.910382 8 N 5.634129 6.204306 2.977276 2.938875 2.485832 9 N 2.562884 5.662744 5.325713 4.204148 5.167984 10 N 9.352174 11.780874 12.254536 11.749488 12.726771 11 C 6.837272 6.570046 4.512795 4.002309 3.132786 12 C 6.900961 6.794396 3.014712 4.231925 3.728378 13 C 4.671498 6.139897 2.757959 2.414678 2.476547 14 C 3.356387 4.910937 2.959371 1.379088 1.913834 15 C 3.719717 3.692192 2.415597 2.485965 2.958848 16 C 3.617536 2.337401 3.602832 2.807139 3.190251 17 C 4.739064 1.344647 3.988955 4.125444 4.396754 18 C 5.669018 2.401965 3.558818 5.043823 5.341552 19 C 5.855290 3.583222 2.339830 4.857228 5.126072 20 C 5.130125 4.058354 1.353601 3.791069 4.065859 21 C 2.869496 4.873879 3.238244 2.400704 3.214716 22 C 1.743802 5.046000 4.663255 2.909003 3.875530 23 C 1.714972 6.074358 7.058858 4.514524 5.441505 24 C 2.543192 6.206848 6.650235 4.946344 5.920676 25 C 3.989221 7.223596 7.696413 6.400978 7.377684 26 C 4.705708 8.068406 9.029871 7.372753 8.335958 27 C 6.079567 9.154402 10.069630 8.703397 9.673070 28 C 6.767535 9.480120 9.958367 9.170686 10.148288 29 C 6.299396 8.779710 8.773012 8.418654 9.386734 30 C 4.984025 7.641767 7.563975 7.034986 8.002535 31 C 8.197073 10.736698 11.212908 10.596757 11.574227 32 H 7.352395 6.862053 5.487153 4.584144 3.633262 33 H 7.406488 7.252930 2.737497 4.923424 4.573390 34 H 3.017616 2.587236 4.482340 2.439892 2.839514 35 H 6.318931 2.661238 4.490209 6.026298 6.368704 36 H 3.733846 5.619407 3.029016 3.327192 4.060500 37 H 2.444684 6.689561 8.096049 5.282427 6.154304 38 H 4.431526 8.051390 9.368698 7.234344 8.165403 39 H 6.775467 9.895613 11.082342 9.497829 10.454983 40 H 7.123142 9.273377 8.913395 9.030821 9.981000 41 H 4.918525 7.250794 6.642678 6.581287 7.521455 42 H 5.267526 6.497723 2.223947 3.351866 3.512623 43 H 4.666355 6.967070 3.798582 2.601308 2.690490 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197846 6.630633 6.149572 0.000000 10 N 15.698891 14.237257 13.664992 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830980 15.431863 12 C 1.321300 2.197955 1.339581 7.200878 14.602695 13 C 3.608950 2.433212 1.453655 4.892211 12.323624 14 C 4.483203 2.890356 2.442525 3.774905 11.368315 15 C 4.964650 3.795939 3.315073 3.604330 10.971926 16 C 5.587302 4.289879 4.231860 4.024688 11.128797 17 C 6.168418 5.236122 5.156159 4.838955 11.391439 18 C 6.432275 5.899466 5.522310 5.126701 11.274979 19 C 5.688637 5.399937 4.754823 5.073080 11.463778 20 C 4.802673 4.316097 3.553935 4.522381 11.463269 21 C 5.793028 4.353299 3.768814 2.409291 9.945569 22 C 7.090697 5.402215 5.044679 1.299104 8.870258 23 C 9.187270 7.247391 7.169111 2.303199 7.766203 24 C 9.310106 7.570340 7.251758 1.377652 6.860300 25 C 10.641169 8.983546 8.579163 2.458619 5.385856 26 C 11.817345 10.044932 9.752041 3.743088 4.826390 27 C 13.052274 11.344967 10.983828 4.878465 3.505831 28 C 13.232920 11.694420 11.182814 5.072183 2.591207 29 C 12.202574 10.805756 10.184523 4.219944 3.506286 30 C 10.875456 9.433795 8.845825 2.835792 4.827462 31 C 14.591941 13.098997 12.550727 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589244 16.196318 33 H 2.149183 3.226976 2.128954 7.345730 14.520884 34 H 5.902450 4.280903 4.497680 4.101879 11.203543 35 H 7.464387 6.980975 6.605617 5.585771 11.055519 36 H 6.046560 4.896465 4.044340 2.566716 9.704544 37 H 10.040476 8.017352 8.055466 3.346268 7.734421 38 H 11.857256 9.960688 9.809665 4.102906 5.626907 39 H 13.960183 12.182593 11.890668 5.843230 3.488302 40 H 12.521770 11.278952 10.552417 4.848543 3.489129 41 H 10.100681 8.806562 8.111326 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954261 12.123376 43 H 4.151323 2.778070 2.083239 5.079050 12.379950 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070896 3.611982 1.516217 0.000000 15 C 4.720518 4.144231 2.695928 1.567984 0.000000 16 C 5.116280 5.057338 3.898179 2.589652 1.478400 17 C 5.834429 5.739494 4.984158 3.819870 2.449525 18 C 6.397228 5.871711 5.300961 4.368273 2.816590 19 C 5.874432 4.961618 4.502956 3.884549 2.437620 20 C 4.942449 3.921782 3.176037 2.672440 1.468761 21 C 5.500304 4.800128 2.594259 1.467374 1.580378 22 C 6.623023 6.177010 3.871082 2.617121 2.687374 23 C 8.502916 8.397736 6.064535 4.789396 4.902351 24 C 8.808775 8.382800 6.024596 4.833291 4.740816 25 C 10.211182 9.655211 7.301353 6.185115 5.972730 26 C 11.292238 10.882435 8.499362 7.339257 7.181433 27 C 12.584901 12.072728 9.697270 8.585149 8.355006 28 C 12.902937 12.175660 9.859249 8.844171 8.507651 29 C 11.977601 11.100279 8.855092 7.920846 7.522673 30 C 10.613672 9.797231 7.528445 6.552866 6.197528 31 C 14.299399 13.510971 11.215700 10.236605 9.863045 32 H 1.080589 3.137188 4.464567 4.892117 5.500405 33 H 3.150956 1.079889 2.879945 4.054625 4.431499 34 H 5.195486 5.483841 4.174843 2.766731 2.218505 35 H 7.453133 6.918805 6.345327 5.377941 3.813677 36 H 5.973244 4.902680 2.750855 2.174934 2.208852 37 H 9.268185 9.315238 7.001966 5.728550 5.882070 38 H 11.217606 11.003686 8.618578 7.404152 7.350098 39 H 13.432604 13.013966 10.621303 9.482142 9.287246 40 H 12.407928 11.373736 9.223741 8.393306 7.924280 41 H 9.942473 8.981387 6.797537 5.919190 5.502531 42 H 4.148706 2.668296 1.085134 2.174779 2.907748 43 H 3.892969 3.180758 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344238 0.000000 18 C 2.411879 1.446141 0.000000 19 C 2.772565 2.378438 1.349006 0.000000 20 C 2.436824 2.723940 2.345388 1.333446 0.000000 21 C 2.638997 3.742991 4.083558 3.662189 2.647697 22 C 3.118525 4.179443 4.711542 4.633938 3.879997 23 C 4.785101 5.670591 6.419863 6.697460 6.157717 24 C 4.862007 5.630205 6.080595 6.236737 5.774414 25 C 6.107251 6.701679 6.966526 7.141326 6.828264 26 C 7.154966 7.721453 8.096259 8.395784 8.118190 27 C 8.359949 8.825167 9.067450 9.361545 9.174516 28 C 8.658062 9.038391 9.058782 9.245233 9.130486 29 C 7.822497 8.191482 8.070456 8.128083 8.011338 30 C 6.521093 6.991136 6.966617 7.000694 6.782342 31 C 10.017535 10.326171 10.263236 10.451509 10.406056 32 H 5.663719 6.312876 7.000942 6.629901 5.798582 33 H 5.513551 6.102982 5.986151 4.899019 3.914101 34 H 1.081342 2.108004 3.394890 3.853740 3.427200 35 H 3.307615 2.181855 1.088657 2.160202 3.324110 36 H 3.477844 4.397164 4.403680 3.725826 2.718625 37 H 5.620931 6.456258 7.292671 7.671442 7.171159 38 H 7.190061 7.817143 8.373453 8.753959 8.426241 39 H 9.207049 9.664462 9.977456 10.338872 10.161267 40 H 8.326571 8.617471 8.319800 8.282361 8.232016 41 H 5.995526 6.454976 6.287556 6.172070 5.937216 42 H 4.304650 5.236400 5.258221 4.251640 2.951454 43 H 4.680550 5.870346 6.284349 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447337 6.306966 5.211372 4.269111 2.794650 29 C 6.478525 5.512634 4.953627 3.762258 2.420057 30 C 5.120030 4.128586 3.772886 2.484439 1.398628 31 C 8.822947 7.722898 6.621440 5.702782 4.228332 32 H 6.331522 7.342506 9.050892 9.478835 10.911698 33 H 5.010693 6.458488 8.787001 8.609266 9.786039 34 H 2.952390 3.073174 4.322041 4.697063 6.031787 35 H 4.930170 5.374197 6.847936 6.425676 7.132397 36 H 1.084756 2.125567 4.475303 3.907855 4.939754 37 H 4.931712 3.482991 1.079533 2.208829 2.944551 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228584 6.869501 5.064282 4.650165 3.402000 40 H 6.932062 6.144216 5.894671 4.629252 3.402384 41 H 4.457880 3.726132 4.039133 2.673899 2.143534 42 H 2.759947 4.148504 6.475225 6.207029 7.351421 43 H 3.058079 4.073730 6.035759 6.087740 7.361558 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397462 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433683 2.452539 3.717616 32 H 11.926156 13.247699 13.643734 12.776356 11.401932 33 H 11.074120 12.194467 12.175064 11.023361 9.775617 34 H 6.937151 8.214131 8.682728 7.986839 6.666691 35 H 8.197524 9.055939 8.980141 8.023964 7.046106 36 H 6.270655 7.329706 7.304778 6.205587 4.916434 37 H 2.911666 4.247242 5.289121 5.314835 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631896 9.740240 9.747596 8.640790 7.374770 43 H 8.487642 9.693500 9.917319 8.980474 7.666599 31 32 33 34 35 31 C 0.000000 32 H 15.054409 0.000000 33 H 13.461856 4.166399 0.000000 34 H 10.073021 5.610094 6.085662 0.000000 35 H 10.098941 8.023011 6.978781 4.187789 0.000000 36 H 8.618847 6.900894 4.882270 3.961432 5.184874 37 H 6.628396 9.737023 9.759629 5.032265 7.665588 38 H 4.579111 11.772881 11.295705 6.812628 8.525425 39 H 2.673605 14.052533 13.176730 8.981627 9.940893 40 H 2.673769 13.255220 11.196402 8.610123 8.217828 41 H 4.593547 10.782952 8.885387 6.287732 6.416917 42 H 11.050130 5.198662 2.576492 4.789630 6.248936 43 H 11.272759 4.796775 3.545924 4.768901 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634017 2.243057 0.000000 39 H 8.333280 4.693602 2.450813 0.000000 40 H 6.514193 6.336645 4.950915 4.297953 0.000000 41 H 4.097726 4.789948 4.289929 4.949505 2.475368 42 H 2.495266 7.476719 8.882241 10.717161 8.887300 43 H 3.194467 6.906368 8.551389 10.578057 9.394693 41 42 43 41 H 0.000000 42 H 6.536298 0.000000 43 H 7.010284 1.774698 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): 0.3202110 0.0637646 0.0616382 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 2859.4091132499 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000019 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2812. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3308 1211. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2812. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 2101 1820. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000000964 0.000000058 -0.000000493 2 9 0.000000764 0.000001990 -0.000000422 3 9 0.000001391 -0.000000097 0.000000625 4 8 -0.000000445 0.000000071 -0.000000157 5 1 -0.000000374 0.000000059 -0.000000275 6 7 0.000000825 -0.000000132 0.000000507 7 7 0.000000092 -0.000000056 0.000000102 8 7 0.000000361 -0.000000450 0.000000443 9 7 -0.000000297 -0.000000204 -0.000000019 10 7 -0.000000663 -0.000000500 0.000000017 11 6 0.000000411 0.000000075 0.000000109 12 6 0.000000909 -0.000000456 0.000000550 13 6 0.000000276 -0.000000691 0.000000346 14 6 0.000000040 -0.000000255 0.000000083 15 6 0.000000618 0.000000251 0.000000215 16 6 0.000000320 0.000000854 -0.000000218 17 6 0.000000545 0.000001401 -0.000000284 18 6 0.000001426 0.000001349 0.000000150 19 6 0.000001340 0.000000651 0.000000432 20 6 0.000001098 0.000000391 0.000000372 21 6 0.000000148 -0.000000202 0.000000076 22 6 -0.000000361 -0.000000144 -0.000000086 23 6 -0.000001195 0.000000057 -0.000000583 24 6 -0.000000701 -0.000000185 -0.000000321 25 6 -0.000000727 -0.000000256 -0.000000266 26 6 -0.000001232 -0.000000120 -0.000000420 27 6 -0.000001149 -0.000000067 -0.000000471 28 6 -0.000000694 -0.000000285 -0.000000030 29 6 -0.000000282 -0.000000649 0.000000200 30 6 -0.000000220 -0.000000300 0.000000127 31 6 -0.000000583 -0.000000725 -0.000000487 32 1 0.000000192 0.000000304 -0.000000036 33 1 0.000001244 -0.000000628 0.000000849 34 1 -0.000000105 0.000000917 -0.000000415 35 1 0.000001549 0.000001541 0.000000094 36 1 0.000000360 -0.000000554 0.000000422 37 1 -0.000001576 0.000000183 -0.000000803 38 1 -0.000001585 0.000000031 -0.000000776 39 1 -0.000001546 -0.000000116 -0.000000704 40 1 0.000000187 -0.000000687 0.000000330 41 1 0.000000155 -0.000000520 0.000000247 42 1 0.000000588 -0.000000880 0.000000617 43 1 -0.000000138 -0.000001018 0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001990 RMS 0.000000657 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 0.000000053 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 106 109 111 116 117 118 124 148 DE= -1.00D-11 DEPred=-1.30D-11 R= 7.69D-01 Trust test= 7.69D-01 RLast= 7.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00032 0.00205 0.00355 0.00392 0.00739 Eigenvalues --- 0.01032 0.01228 0.01453 0.01668 0.01826 Eigenvalues --- 0.01880 0.01930 0.01988 0.02022 0.02053 Eigenvalues --- 0.02124 0.02169 0.02175 0.02190 0.02212 Eigenvalues --- 0.02224 0.02234 0.02288 0.02313 0.02416 Eigenvalues --- 0.02492 0.02533 0.02572 0.02719 0.02830 Eigenvalues --- 0.03076 0.03422 0.03760 0.03998 0.05357 Eigenvalues --- 0.05533 0.05670 0.06128 0.06741 0.07001 Eigenvalues --- 0.07012 0.07845 0.09175 0.09804 0.12066 Eigenvalues --- 0.13053 0.14115 0.14914 0.15779 0.15855 Eigenvalues --- 0.15954 0.15962 0.16002 0.16014 0.16125 Eigenvalues --- 0.16425 0.17458 0.19479 0.20265 0.20987 Eigenvalues --- 0.21794 0.22171 0.22615 0.22862 0.23750 Eigenvalues --- 0.23958 0.24101 0.24239 0.24458 0.24966 Eigenvalues --- 0.25005 0.25528 0.25728 0.26722 0.28323 Eigenvalues --- 0.28815 0.29739 0.30399 0.31856 0.31978 Eigenvalues --- 0.32789 0.33616 0.34400 0.34971 0.35127 Eigenvalues --- 0.35188 0.35360 0.35387 0.35428 0.35481 Eigenvalues --- 0.35530 0.35596 0.35732 0.35879 0.35975 Eigenvalues --- 0.36028 0.36123 0.36349 0.40830 0.41568 Eigenvalues --- 0.42125 0.42774 0.43222 0.46092 0.46406 Eigenvalues --- 0.46823 0.47071 0.48246 0.49191 0.50132 Eigenvalues --- 0.51069 0.51407 0.51906 0.52522 0.53527 Eigenvalues --- 0.54992 0.56346 0.57070 0.59747 0.61009 Eigenvalues --- 0.64773 0.66701 1.35095 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-5.84164831D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23452 0.76548 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001439 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.24083 0.00000 0.00000 0.00000 0.00000 3.24083 R3 2.54102 -0.00000 -0.00000 0.00000 -0.00000 2.54102 R4 2.55794 0.00000 -0.00000 0.00000 0.00000 2.55794 R5 1.85483 0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60610 -0.00000 0.00000 -0.00000 -0.00000 2.60610 R7 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R8 2.49689 -0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56053 -0.00000 0.00000 -0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53144 0.00000 0.00000 0.00000 0.00000 2.53144 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60338 -0.00000 0.00000 -0.00000 0.00000 2.60338 R15 2.18740 0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R18 2.86523 -0.00000 0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 -0.00000 -0.00000 0.00000 -0.00000 2.05061 R20 2.06492 -0.00000 -0.00000 0.00000 0.00000 2.06492 R21 2.96306 0.00000 -0.00000 0.00000 0.00000 2.96306 R22 2.77293 0.00000 0.00000 -0.00000 -0.00000 2.77293 R23 2.79377 0.00000 0.00000 -0.00000 0.00000 2.79377 R24 2.77556 0.00000 0.00000 -0.00000 -0.00000 2.77556 R25 2.98648 -0.00000 0.00000 -0.00000 -0.00000 2.98648 R26 2.54024 0.00000 0.00000 -0.00000 -0.00000 2.54024 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73281 -0.00000 0.00000 -0.00000 -0.00000 2.73281 R29 2.54925 -0.00000 -0.00000 0.00000 -0.00000 2.54925 R30 2.05726 -0.00000 -0.00000 -0.00000 -0.00000 2.05726 R31 2.51985 0.00000 -0.00000 0.00000 0.00000 2.51985 R32 2.79168 0.00000 -0.00000 0.00000 0.00000 2.79168 R33 2.04989 0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 0.00000 0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 -0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 -0.00000 0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 0.00000 -0.00000 2.61407 R40 2.04781 0.00000 -0.00000 0.00000 0.00000 2.04781 R41 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R44 2.70927 -0.00000 0.00000 -0.00000 -0.00000 2.70927 R45 2.61590 -0.00000 -0.00000 0.00000 -0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 -0.00000 0.00000 0.00000 2.04566 A1 1.55364 -0.00000 0.00000 -0.00000 0.00000 1.55364 A2 1.86980 -0.00000 -0.00000 0.00000 0.00000 1.86980 A3 1.79678 0.00000 0.00000 -0.00000 0.00000 1.79679 A4 1.79616 0.00000 0.00000 -0.00000 0.00000 1.79616 A5 1.90786 -0.00000 0.00000 -0.00000 -0.00000 1.90786 A6 2.09492 0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 -0.00000 -0.00000 0.00000 0.00000 2.28028 A8 1.95486 0.00000 -0.00000 0.00000 0.00000 1.95486 A9 1.99789 -0.00000 -0.00000 0.00000 -0.00000 1.99789 A10 2.15941 0.00000 0.00000 -0.00000 0.00000 2.15941 A11 2.12589 -0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 0.00000 -0.00000 0.00000 -0.00000 1.92604 A13 2.21201 -0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 0.00000 0.00000 -0.00000 0.00000 2.14513 A15 1.93105 -0.00000 0.00000 -0.00000 -0.00000 1.93105 A16 1.88965 0.00000 -0.00000 0.00000 -0.00000 1.88965 A17 1.90190 0.00000 0.00000 -0.00000 0.00000 1.90190 A18 1.96151 -0.00000 -0.00000 0.00000 -0.00000 1.96151 A19 1.87389 0.00000 0.00000 0.00000 0.00000 1.87389 A20 1.90506 -0.00000 -0.00000 0.00000 0.00000 1.90506 A21 1.97114 0.00000 0.00000 -0.00000 0.00000 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2.12019 A59 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 -0.00000 0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 -0.00000 -0.00000 0.00000 -0.00000 2.10874 A62 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A63 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 A64 2.09030 0.00000 -0.00000 0.00000 0.00000 2.09030 A65 2.09876 -0.00000 -0.00000 0.00000 0.00000 2.09876 A66 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A67 2.09399 0.00000 0.00000 -0.00000 -0.00000 2.09399 A68 2.09391 -0.00000 -0.00000 0.00000 -0.00000 2.09391 A69 2.09528 0.00000 -0.00000 0.00000 0.00000 2.09528 A70 2.09018 0.00000 -0.00000 0.00000 0.00000 2.09018 A71 2.09368 0.00000 0.00000 -0.00000 -0.00000 2.09368 A72 2.09932 -0.00000 -0.00000 -0.00000 -0.00000 2.09932 A73 2.10883 -0.00000 -0.00000 0.00000 -0.00000 2.10883 A74 2.07645 -0.00000 0.00000 -0.00000 -0.00000 2.07645 A75 2.09791 0.00000 -0.00000 0.00000 0.00000 2.09791 A76 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A77 3.14184 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3.04230 D55 -2.52081 0.00000 0.00001 -0.00000 0.00000 -2.52081 D56 0.49078 0.00000 0.00000 -0.00000 0.00000 0.49078 D57 1.19138 0.00000 0.00001 -0.00001 0.00000 1.19138 D58 -2.08021 0.00000 0.00001 -0.00001 0.00000 -2.08021 D59 -0.21488 -0.00000 0.00000 -0.00000 -0.00000 -0.21488 D60 -2.56671 -0.00000 0.00000 -0.00000 0.00000 -2.56671 D61 2.31336 -0.00000 -0.00000 0.00000 -0.00000 2.31336 D62 -0.03848 -0.00000 -0.00000 0.00000 0.00000 -0.03848 D63 3.13313 0.00000 0.00000 0.00000 0.00000 3.13313 D64 -0.20400 -0.00000 0.00000 -0.00000 -0.00000 -0.20400 D65 -0.02304 0.00000 -0.00000 0.00000 -0.00000 -0.02304 D66 2.92301 -0.00000 0.00000 -0.00000 -0.00000 2.92301 D67 -2.84901 0.00000 0.00000 -0.00000 -0.00000 -2.84901 D68 0.46869 -0.00000 0.00000 -0.00000 -0.00000 0.46869 D69 0.48420 0.00000 0.00000 -0.00000 -0.00000 0.48420 D70 -2.48129 0.00000 0.00000 -0.00000 -0.00000 -2.48129 D71 -0.25702 -0.00000 -0.00000 0.00000 0.00000 -0.25702 D72 2.69608 -0.00000 -0.00000 0.00000 0.00000 2.69608 D73 2.76701 -0.00000 -0.00000 0.00000 -0.00000 2.76701 D74 -0.24008 -0.00000 -0.00000 0.00000 -0.00000 -0.24009 D75 -0.09114 -0.00000 -0.00000 0.00001 0.00001 -0.09113 D76 3.02335 0.00000 -0.00000 0.00001 0.00001 3.02336 D77 1.24784 -0.00000 -0.00000 0.00001 0.00001 1.24785 D78 -1.92085 0.00000 -0.00000 0.00001 0.00001 -1.92085 D79 -2.68775 -0.00000 -0.00000 0.00001 0.00001 -2.68774 D80 0.42675 -0.00000 -0.00000 0.00001 0.00001 0.42675 D81 0.00534 0.00000 0.00000 -0.00000 -0.00000 0.00534 D82 -3.13557 0.00000 0.00000 -0.00000 0.00000 -3.13557 D83 3.13997 0.00000 -0.00000 -0.00000 -0.00000 3.13997 D84 -0.00094 -0.00000 -0.00000 0.00000 -0.00000 -0.00094 D85 3.14119 -0.00000 -0.00002 0.00000 -0.00002 3.14117 D86 -0.00041 -0.00000 -0.00002 0.00000 -0.00002 -0.00043 D87 -0.00111 -0.00000 -0.00002 -0.00000 -0.00002 -0.00113 D88 3.14047 -0.00000 -0.00002 0.00000 -0.00002 3.14045 D89 -3.14151 0.00000 -0.00000 0.00000 -0.00000 -3.14151 D90 0.00024 -0.00000 -0.00000 0.00000 -0.00000 0.00024 D91 0.00010 0.00000 -0.00000 -0.00000 -0.00000 0.00010 D92 -3.14134 -0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D93 -3.14144 0.00000 0.00000 -0.00000 0.00000 -3.14143 D94 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00010 D95 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D96 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D98 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D99 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D100 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D101 0.00012 0.00000 0.00000 -0.00000 0.00000 0.00012 D102 -3.14127 0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14158 0.00000 0.00000 -0.00000 0.00000 3.14158 D104 0.00019 0.00000 0.00000 -0.00000 0.00000 0.00020 D105 0.00013 0.00000 -0.00000 -0.00000 -0.00000 0.00012 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 D108 -0.00022 0.00000 0.00000 -0.00000 0.00000 -0.00022 D109 -0.00026 -0.00000 -0.00000 0.00000 -0.00000 -0.00026 D110 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 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=-1.472415D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733012 5.276212 7.319075 2 9 0 -1.124216 7.878385 3.771797 3 9 0 3.834133 9.718475 3.960909 4 8 0 3.139150 5.677428 4.877611 5 1 0 3.376335 5.429708 3.957943 6 7 0 5.318610 7.406529 0.969545 7 7 0 4.495098 6.001978 2.519043 8 7 0 4.997056 7.113108 3.110128 9 7 0 2.016965 7.547546 8.471805 10 7 0 -0.448125 9.374180 15.437724 11 6 0 4.708261 6.228168 1.237138 12 6 0 5.478254 7.936437 2.169355 13 6 0 4.934061 7.260102 4.554959 14 6 0 3.530431 6.987308 5.059259 15 6 0 2.380806 8.044514 4.920494 16 6 0 1.044590 7.520258 4.566451 17 6 0 0.090854 8.347809 4.105449 18 6 0 0.283448 9.778343 4.193788 19 6 0 1.558914 10.217520 4.182574 20 6 0 2.589584 9.395872 4.384300 21 6 0 3.039584 7.615157 6.291355 22 6 0 2.290489 6.927912 7.363243 23 6 0 1.090024 5.482131 8.895556 24 6 0 1.333204 6.743672 9.357345 25 6 0 0.942606 7.293543 10.668630 26 6 0 0.246594 6.522451 11.606398 27 6 0 -0.113220 7.052138 12.832573 28 6 0 0.221106 8.374177 13.142844 29 6 0 0.916133 9.154756 12.215195 30 6 0 1.270820 8.614312 10.991128 31 6 0 -0.149272 8.927525 14.412517 32 1 0 4.413413 5.519012 0.476983 33 1 0 5.925077 8.892331 2.399083 34 1 0 0.837690 6.466673 4.694720 35 1 0 -0.579354 10.398567 4.430575 36 1 0 3.646634 8.420325 6.691221 37 1 0 0.580452 4.667281 9.387236 38 1 0 -0.020344 5.496218 11.383035 39 1 0 -0.652197 6.446697 13.551867 40 1 0 1.175076 10.179314 12.455947 41 1 0 1.809126 9.212577 10.267147 42 1 0 5.278726 8.256722 4.810834 43 1 0 5.595413 6.522628 5.016221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245782 0.000000 3 F 5.951949 5.292157 0.000000 4 O 2.845865 4.923751 4.201596 0.000000 5 H 3.744500 5.126951 4.313132 0.981535 0.000000 6 N 7.596796 7.041681 4.061653 4.797168 4.075632 7 N 5.585353 6.055327 4.040817 2.739849 1.910381 8 N 5.634128 6.204306 2.977273 2.938875 2.485832 9 N 2.562884 5.662733 5.325713 4.204149 5.167985 10 N 9.352174 11.780847 12.254532 11.749489 12.726772 11 C 6.837272 6.570046 4.512790 4.002308 3.132785 12 C 6.900960 6.794394 3.014707 4.231924 3.728377 13 C 4.671496 6.139897 2.757959 2.414678 2.476546 14 C 3.356387 4.910937 2.959372 1.379088 1.913834 15 C 3.719721 3.692192 2.415598 2.485965 2.958850 16 C 3.617542 2.337401 3.602832 2.807139 3.190254 17 C 4.739071 1.344647 3.988955 4.125444 4.396756 18 C 5.669025 2.401965 3.558818 5.043823 5.341554 19 C 5.855295 3.583222 2.339830 4.857228 5.126073 20 C 5.130128 4.058354 1.353601 3.791069 4.065859 21 C 2.869496 4.873878 3.238246 2.400705 3.214716 22 C 1.743802 5.045997 4.663256 2.909004 3.875532 23 C 1.714972 6.074356 7.058859 4.514526 5.441506 24 C 2.543192 6.206837 6.650235 4.946345 5.920678 25 C 3.989221 7.223579 7.696412 6.400979 7.377685 26 C 4.705708 8.068374 9.029868 7.372756 8.335961 27 C 6.079567 9.154368 10.069626 8.703399 9.673072 28 C 6.767535 9.480096 9.958365 9.170688 10.148289 29 C 6.299396 8.779699 8.773012 8.418655 9.386735 30 C 4.984025 7.641761 7.563976 7.034987 8.002537 31 C 8.197073 10.736672 11.212905 10.596759 11.574228 32 H 7.352396 6.862053 5.487148 4.584143 3.633261 33 H 7.406487 7.252927 2.737491 4.923423 4.573389 34 H 3.017621 2.587236 4.482340 2.439892 2.839517 35 H 6.318939 2.661237 4.490209 6.026298 6.368706 36 H 3.733845 5.619407 3.029019 3.327192 4.060500 37 H 2.444684 6.689562 8.096050 5.282428 6.154306 38 H 4.431527 8.051347 9.368693 7.234347 8.165406 39 H 6.775467 9.895570 11.082337 9.497832 10.454986 40 H 7.123142 9.273374 8.913396 9.030822 9.981000 41 H 4.918525 7.250802 6.642682 6.581287 7.521455 42 H 5.267523 6.497722 2.223948 3.351865 3.512623 43 H 4.666351 6.967070 3.798582 2.601308 2.690489 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197844 6.630633 6.149573 0.000000 10 N 15.698888 14.237258 13.664993 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830979 15.431861 12 C 1.321300 2.197955 1.339581 7.200877 14.602694 13 C 3.608950 2.433212 1.453655 4.892213 12.323628 14 C 4.483201 2.890356 2.442524 3.774906 11.368315 15 C 4.964647 3.795939 3.315072 3.604326 10.971918 16 C 5.587300 4.289879 4.231860 4.024679 11.128782 17 C 6.168415 5.236123 5.156159 4.838945 11.391417 18 C 6.432270 5.899466 5.522309 5.126692 11.274957 19 C 5.688633 5.399936 4.754822 5.073073 11.463761 20 C 4.802668 4.316096 3.553934 4.522377 11.463259 21 C 5.793026 4.353299 3.768813 2.409291 9.945569 22 C 7.090696 5.402215 5.044679 1.299104 8.870258 23 C 9.187269 7.247392 7.169111 2.303199 7.766203 24 C 9.310104 7.570341 7.251759 1.377652 6.860300 25 C 10.641167 8.983547 8.579165 2.458619 5.385855 26 C 11.817343 10.044935 9.752044 3.743088 4.826390 27 C 13.052272 11.344970 10.983832 4.878464 3.505831 28 C 13.232917 11.694421 11.182816 5.072183 2.591206 29 C 12.202572 10.805756 10.184522 4.219944 3.506285 30 C 10.875453 9.433795 8.845824 2.835791 4.827461 31 C 14.591939 13.098998 12.550729 6.472171 1.157524 32 H 2.150516 2.099985 3.132928 8.589242 16.196315 33 H 2.149183 3.226976 2.128954 7.345729 14.520882 34 H 5.902449 4.280905 4.497681 4.101870 11.203528 35 H 7.464382 6.980975 6.605616 5.585761 11.055493 36 H 6.046558 4.896465 4.044339 2.566718 9.704545 37 H 10.040476 8.017353 8.055466 3.346268 7.734421 38 H 11.857255 9.960691 9.809670 4.102906 5.626907 39 H 13.960182 12.182596 11.890672 5.843230 3.488303 40 H 12.521767 11.278952 10.552416 4.848543 3.489128 41 H 10.100677 8.806560 8.111324 2.457392 5.644127 42 H 3.934453 3.309116 2.068717 4.954263 12.123379 43 H 4.151324 2.778070 2.083239 5.079055 12.379960 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070895 3.611980 1.516217 0.000000 15 C 4.720516 4.144228 2.695928 1.567984 0.000000 16 C 5.116279 5.057336 3.898180 2.589652 1.478400 17 C 5.834427 5.739492 4.984158 3.819870 2.449525 18 C 6.397226 5.871708 5.300961 4.368273 2.816590 19 C 5.874429 4.961614 4.502956 3.884549 2.437620 20 C 4.942446 3.921778 3.176037 2.672441 1.468761 21 C 5.500303 4.800126 2.594259 1.467374 1.580378 22 C 6.623023 6.177008 3.871083 2.617121 2.687373 23 C 8.502916 8.397735 6.064535 4.789397 4.902351 24 C 8.808775 8.382799 6.024598 4.833291 4.740812 25 C 10.211181 9.655210 7.301356 6.185116 5.972725 26 C 11.292238 10.882435 8.499369 7.339258 7.181424 27 C 12.584900 12.072728 9.697277 8.585150 8.354996 28 C 12.902936 12.175659 9.859253 8.844172 8.507644 29 C 11.977600 11.100277 8.855093 7.920846 7.522670 30 C 10.613671 9.797229 7.528445 6.552866 6.197526 31 C 14.299398 13.510970 11.215704 10.236606 9.863037 32 H 1.080589 3.137188 4.464567 4.892117 5.500404 33 H 3.150956 1.079889 2.879945 4.054624 4.431496 34 H 5.195487 5.483840 4.174844 2.766731 2.218505 35 H 7.453130 6.918801 6.345328 5.377942 3.813677 36 H 5.973243 4.902678 2.750855 2.174935 2.208852 37 H 9.268186 9.315237 7.001966 5.728550 5.882071 38 H 11.217606 11.003688 8.618587 7.404154 7.350086 39 H 13.432603 13.013967 10.621312 9.482143 9.287235 40 H 12.407926 11.373733 9.223740 8.393306 7.924279 41 H 9.942471 8.981384 6.797533 5.919189 5.502534 42 H 4.148706 2.668296 1.085134 2.174779 2.907748 43 H 3.892970 3.180759 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344238 0.000000 18 C 2.411879 1.446140 0.000000 19 C 2.772565 2.378438 1.349006 0.000000 20 C 2.436824 2.723939 2.345387 1.333447 0.000000 21 C 2.638997 3.742990 4.083558 3.662190 2.647697 22 C 3.118522 4.179441 4.711540 4.633937 3.879997 23 C 4.785099 5.670590 6.419862 6.697460 6.157717 24 C 4.862000 5.630196 6.080587 6.236732 5.774411 25 C 6.107240 6.701664 6.966513 7.141316 6.828259 26 C 7.154947 7.721427 8.096233 8.395766 8.118180 27 C 8.359930 8.825140 9.067422 9.361525 9.174505 28 C 8.658049 9.038372 9.058762 9.245219 9.130478 29 C 7.822491 8.191473 8.070448 8.128077 8.011335 30 C 6.521089 6.991131 6.966613 7.000691 6.782341 31 C 10.017521 10.326151 10.263215 10.451494 10.406047 32 H 5.663718 6.312874 7.000939 6.629898 5.798579 33 H 5.513549 6.102978 5.986147 4.899014 3.914096 34 H 1.081342 2.108004 3.394890 3.853740 3.427200 35 H 3.307615 2.181855 1.088657 2.160202 3.324110 36 H 3.477844 4.397164 4.403681 3.725828 2.718626 37 H 5.620931 6.456259 7.292673 7.671444 7.171161 38 H 7.190037 7.817109 8.373420 8.753936 8.426227 39 H 9.207026 9.664429 9.977422 10.338848 10.161253 40 H 8.326569 8.617469 8.319799 8.282360 8.232016 41 H 5.995531 6.454983 6.287565 6.172077 5.937221 42 H 4.304650 5.236400 5.258220 4.251640 2.951453 43 H 4.680550 5.870346 6.284349 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447337 6.306966 5.211372 4.269111 2.794650 29 C 6.478525 5.512633 4.953627 3.762258 2.420057 30 C 5.120030 4.128586 3.772886 2.484439 1.398628 31 C 8.822947 7.722898 6.621439 5.702782 4.228332 32 H 6.331521 7.342505 9.050892 9.478835 10.911697 33 H 5.010690 6.458487 8.787000 8.609265 9.786038 34 H 2.952388 3.073171 4.322039 4.697055 6.031776 35 H 4.930171 5.374196 6.847936 6.425667 7.132381 36 H 1.084757 2.125567 4.475302 3.907856 4.939756 37 H 4.931712 3.482991 1.079533 2.208829 2.944551 38 H 6.307002 4.852672 2.724090 2.737088 2.160561 39 H 8.228584 6.869501 5.064283 4.650165 3.402000 40 H 6.932062 6.144216 5.894671 4.629252 3.402384 41 H 4.457880 3.726132 4.039133 2.673899 2.143534 42 H 2.759946 4.148504 6.475225 6.207031 7.351424 43 H 3.058079 4.073731 6.035760 6.087745 7.361565 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433682 2.452539 3.717616 32 H 11.926154 13.247697 13.643732 12.776354 11.401930 33 H 11.074121 12.194468 12.175063 11.023359 9.775614 34 H 6.937132 8.214112 8.682715 7.986832 6.666686 35 H 8.197494 9.055906 8.980118 8.023955 7.046102 36 H 6.270659 7.329709 7.304780 6.205587 4.916434 37 H 2.911666 4.247242 5.289121 5.314835 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867357 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631903 9.740247 9.747600 8.640790 7.374769 43 H 8.487655 9.693514 9.917328 8.980477 7.666600 31 32 33 34 35 31 C 0.000000 32 H 15.054407 0.000000 33 H 13.461855 4.166399 0.000000 34 H 10.073007 5.610095 6.085661 0.000000 35 H 10.098916 8.023008 6.978776 4.187789 0.000000 36 H 8.618850 6.900893 4.882268 3.961431 5.184875 37 H 6.628396 9.737024 9.759628 5.032265 7.665591 38 H 4.579111 11.772880 11.295707 6.812603 8.525387 39 H 2.673605 14.052530 13.176732 8.981604 9.940853 40 H 2.673769 13.255218 11.196398 8.610120 8.217828 41 H 4.593547 10.782951 8.885383 6.287735 6.416929 42 H 11.050134 5.198661 2.576491 4.789630 6.248936 43 H 11.272768 4.796775 3.545925 4.768901 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634022 2.243058 0.000000 39 H 8.333284 4.693602 2.450813 0.000000 40 H 6.514193 6.336645 4.950915 4.297953 0.000000 41 H 4.097724 4.789947 4.289929 4.949505 2.475368 42 H 2.495265 7.476718 8.882249 10.717169 8.887298 43 H 3.194466 6.906367 8.551407 10.578074 9.394692 41 42 43 41 H 0.000000 42 H 6.536293 0.000000 43 H 7.010278 1.774698 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): 0.3202114 0.0637647 0.0616383 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 2859.4094695853 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000025 -0.000017 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 187. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 3045 3002. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 187. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 3292 2684. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 A.U. after 4 cycles NFock= 4 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 -0.000001019 0.000000106 -0.000000550 2 9 0.000000609 0.000001932 -0.000000474 3 9 0.000001322 -0.000000084 0.000000687 4 8 -0.000000448 -0.000000138 -0.000000141 5 1 -0.000000413 0.000000138 -0.000000204 6 7 0.000000935 -0.000000079 0.000000482 7 7 0.000000091 -0.000000164 0.000000076 8 7 0.000000386 -0.000000391 0.000000299 9 7 -0.000000271 -0.000000221 -0.000000048 10 7 -0.000000691 -0.000000566 -0.000000017 11 6 0.000000324 0.000000098 0.000000220 12 6 0.000000919 -0.000000486 0.000000511 13 6 0.000000323 -0.000000693 0.000000368 14 6 0.000000015 -0.000000066 0.000000080 15 6 0.000000441 0.000000254 0.000000022 16 6 0.000000394 0.000000939 -0.000000173 17 6 0.000000757 0.000001263 -0.000000185 18 6 0.000001263 0.000001301 0.000000116 19 6 0.000001670 0.000000700 0.000000377 20 6 0.000001048 0.000000343 0.000000465 21 6 0.000000068 -0.000000278 0.000000256 22 6 -0.000000318 -0.000000126 -0.000000096 23 6 -0.000001168 0.000000036 -0.000000577 24 6 -0.000000713 -0.000000128 -0.000000282 25 6 -0.000000724 -0.000000233 -0.000000267 26 6 -0.000001160 -0.000000152 -0.000000514 27 6 -0.000001168 -0.000000252 -0.000000467 28 6 -0.000000705 -0.000000449 -0.000000180 29 6 -0.000000208 -0.000000476 0.000000054 30 6 -0.000000250 -0.000000389 0.000000037 31 6 -0.000000612 -0.000000449 -0.000000111 32 1 0.000000201 0.000000321 -0.000000032 33 1 0.000001234 -0.000000681 0.000000844 34 1 -0.000000092 0.000000985 -0.000000427 35 1 0.000001498 0.000001601 0.000000118 36 1 0.000000372 -0.000000559 0.000000374 37 1 -0.000001569 0.000000175 -0.000000808 38 1 -0.000001546 0.000000024 -0.000000739 39 1 -0.000001516 -0.000000142 -0.000000660 40 1 0.000000148 -0.000000640 0.000000333 41 1 0.000000103 -0.000000496 0.000000259 42 1 0.000000616 -0.000000865 0.000000639 43 1 -0.000000147 -0.000001014 0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001932 RMS 0.000000652 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 0.000000032 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 106 109 111 116 117 118 124 149 DE= -4.09D-12 DEPred=-1.47D-11 R= 2.78D-01 Trust test= 2.78D-01 RLast= 5.42D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00050 0.00211 0.00306 0.00355 0.00730 Eigenvalues --- 0.01048 0.01272 0.01464 0.01642 0.01828 Eigenvalues --- 0.01872 0.01937 0.01948 0.02019 0.02047 Eigenvalues --- 0.02125 0.02169 0.02181 0.02194 0.02213 Eigenvalues --- 0.02219 0.02234 0.02285 0.02300 0.02412 Eigenvalues --- 0.02493 0.02534 0.02561 0.02668 0.02809 Eigenvalues --- 0.03042 0.03308 0.03747 0.03854 0.05495 Eigenvalues --- 0.05601 0.05640 0.06203 0.06765 0.07036 Eigenvalues --- 0.07361 0.07916 0.09200 0.09934 0.12221 Eigenvalues --- 0.13056 0.14015 0.15023 0.15759 0.15857 Eigenvalues --- 0.15946 0.15955 0.16002 0.16014 0.16122 Eigenvalues --- 0.16378 0.17377 0.18864 0.20585 0.21118 Eigenvalues --- 0.21975 0.22202 0.22622 0.22937 0.23846 Eigenvalues --- 0.24005 0.24236 0.24379 0.24450 0.24990 Eigenvalues --- 0.25058 0.25576 0.25730 0.26716 0.28238 Eigenvalues --- 0.28832 0.29587 0.30382 0.31713 0.32133 Eigenvalues --- 0.32832 0.33497 0.34373 0.34953 0.35109 Eigenvalues --- 0.35174 0.35347 0.35377 0.35403 0.35479 Eigenvalues --- 0.35536 0.35577 0.35744 0.35885 0.35973 Eigenvalues --- 0.36022 0.36159 0.36357 0.40548 0.42118 Eigenvalues --- 0.42757 0.42909 0.44109 0.46106 0.46662 Eigenvalues --- 0.46861 0.47211 0.48263 0.49300 0.50210 Eigenvalues --- 0.51051 0.51382 0.51659 0.52754 0.53545 Eigenvalues --- 0.55282 0.55927 0.56962 0.60040 0.60943 Eigenvalues --- 0.64781 0.66629 1.33496 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-1.74918360D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66264 0.33736 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000444 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.24083 -0.00000 -0.00000 0.00000 -0.00000 3.24083 R3 2.54102 0.00000 0.00000 -0.00000 -0.00000 2.54101 R4 2.55794 -0.00000 -0.00000 0.00000 0.00000 2.55794 R5 1.85483 -0.00000 -0.00000 0.00000 -0.00000 1.85483 R6 2.60610 0.00000 0.00000 0.00000 0.00000 2.60610 R7 2.55824 0.00000 0.00000 -0.00000 0.00000 2.55824 R8 2.49689 -0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56053 -0.00000 -0.00000 0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 -0.00000 -0.00000 2.49263 R11 2.53144 0.00000 -0.00000 0.00000 0.00000 2.53144 R12 2.74701 0.00000 0.00000 -0.00000 0.00000 2.74701 R13 2.45495 -0.00000 0.00000 -0.00000 0.00000 2.45495 R14 2.60338 0.00000 -0.00000 0.00000 0.00000 2.60338 R15 2.18740 0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R20 2.06492 -0.00000 -0.00000 -0.00000 -0.00000 2.06492 R21 2.96306 0.00000 -0.00000 -0.00000 -0.00000 2.96306 R22 2.77293 0.00000 0.00000 0.00000 0.00000 2.77293 R23 2.79377 -0.00000 -0.00000 0.00000 0.00000 2.79377 R24 2.77556 -0.00000 0.00000 0.00000 0.00000 2.77556 R25 2.98648 -0.00000 0.00000 0.00000 0.00000 2.98648 R26 2.54024 -0.00000 0.00000 0.00000 0.00000 2.54024 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73281 0.00000 0.00000 0.00000 0.00000 2.73281 R29 2.54925 0.00000 0.00000 -0.00000 -0.00000 2.54925 R30 2.05726 0.00000 0.00000 0.00000 0.00000 2.05726 R31 2.51985 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 3.04230 D55 -2.52081 -0.00000 -0.00000 0.00000 0.00000 -2.52081 D56 0.49078 -0.00000 -0.00000 0.00000 0.00000 0.49078 D57 1.19138 0.00000 -0.00000 0.00000 0.00000 1.19138 D58 -2.08021 0.00000 -0.00000 0.00000 0.00000 -2.08021 D59 -0.21488 0.00000 0.00000 0.00000 0.00000 -0.21488 D60 -2.56671 0.00000 -0.00000 0.00000 0.00000 -2.56671 D61 2.31336 0.00000 0.00000 -0.00000 -0.00000 2.31336 D62 -0.03848 0.00000 -0.00000 -0.00000 -0.00000 -0.03848 D63 3.13313 0.00000 -0.00000 0.00000 0.00000 3.13313 D64 -0.20400 -0.00000 0.00000 0.00000 0.00000 -0.20400 D65 -0.02304 -0.00000 0.00000 -0.00000 -0.00000 -0.02304 D66 2.92301 -0.00000 0.00000 -0.00000 -0.00000 2.92301 D67 -2.84901 -0.00000 0.00000 0.00000 0.00000 -2.84901 D68 0.46869 0.00000 0.00000 0.00000 0.00000 0.46869 D69 0.48420 -0.00000 0.00000 0.00000 0.00000 0.48420 D70 -2.48129 0.00000 0.00000 0.00000 0.00000 -2.48129 D71 -0.25702 -0.00000 -0.00000 -0.00000 -0.00000 -0.25702 D72 2.69608 -0.00000 -0.00000 -0.00000 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D91 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D92 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D93 -3.14143 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D94 0.00010 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D95 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D96 -3.14151 0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00023 0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D98 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 D100 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D101 0.00012 -0.00000 -0.00000 0.00000 -0.00000 0.00012 D102 -3.14127 -0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14158 -0.00000 -0.00000 0.00000 -0.00000 3.14158 D104 0.00020 -0.00000 -0.00000 0.00000 -0.00000 0.00020 D105 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 -0.00000 0.00000 0.00000 3.14151 D108 -0.00022 -0.00000 -0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 -0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 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=-2.662665D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733005 5.276215 7.319072 2 9 0 -1.124216 7.878388 3.771795 3 9 0 3.834134 9.718476 3.960907 4 8 0 3.139149 5.677428 4.877612 5 1 0 3.376334 5.429709 3.957943 6 7 0 5.318615 7.406526 0.969546 7 7 0 4.495100 6.001976 2.519044 8 7 0 4.997057 7.113107 3.110129 9 7 0 2.016964 7.547546 8.471805 10 7 0 -0.448122 9.374177 15.437726 11 6 0 4.708265 6.228164 1.237139 12 6 0 5.478256 7.936434 2.169356 13 6 0 4.934061 7.260102 4.554960 14 6 0 3.530430 6.987309 5.059259 15 6 0 2.380806 8.044514 4.920493 16 6 0 1.044589 7.520259 4.566449 17 6 0 0.090853 8.347812 4.105447 18 6 0 0.283448 9.778345 4.193788 19 6 0 1.558915 10.217521 4.182574 20 6 0 2.589584 9.395872 4.384299 21 6 0 3.039582 7.615158 6.291354 22 6 0 2.290486 6.927914 7.363242 23 6 0 1.090018 5.482133 8.895554 24 6 0 1.333202 6.743672 9.357344 25 6 0 0.942605 7.293543 10.668630 26 6 0 0.246601 6.522449 11.606401 27 6 0 -0.113213 7.052134 12.832576 28 6 0 0.221108 8.374176 13.142845 29 6 0 0.916128 9.154757 12.215194 30 6 0 1.270814 8.614314 10.991126 31 6 0 -0.149269 8.927523 14.412519 32 1 0 4.413418 5.519008 0.476985 33 1 0 5.925079 8.892329 2.399084 34 1 0 0.837689 6.466674 4.694717 35 1 0 -0.579353 10.398569 4.430578 36 1 0 3.646631 8.420326 6.691221 37 1 0 0.580444 4.667284 9.387232 38 1 0 -0.020333 5.496214 11.383040 39 1 0 -0.652185 6.446692 13.551873 40 1 0 1.175067 10.179317 12.455944 41 1 0 1.809116 9.212580 10.267143 42 1 0 5.278726 8.256721 4.810834 43 1 0 5.595411 6.522628 5.016223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245778 0.000000 3 F 5.951949 5.292156 0.000000 4 O 2.845864 4.923752 4.201597 0.000000 5 H 3.744499 5.126951 4.313132 0.981535 0.000000 6 N 7.596796 7.041685 4.061655 4.797169 4.075633 7 N 5.585353 6.055330 4.040819 2.739850 1.910382 8 N 5.634128 6.204308 2.977274 2.938875 2.485832 9 N 2.562884 5.662734 5.325714 4.204148 5.167984 10 N 9.352174 11.780850 12.254535 11.749489 12.726771 11 C 6.837272 6.570050 4.512792 4.002309 3.132786 12 C 6.900960 6.794397 3.014708 4.231924 3.728377 13 C 4.671497 6.139898 2.757960 2.414678 2.476546 14 C 3.356387 4.910938 2.959372 1.379088 1.913834 15 C 3.719719 3.692192 2.415598 2.485965 2.958848 16 C 3.617539 2.337401 3.602832 2.807139 3.190253 17 C 4.739067 1.344647 3.988955 4.125444 4.396756 18 C 5.669020 2.401965 3.558818 5.043824 5.341554 19 C 5.855291 3.583222 2.339830 4.857228 5.126072 20 C 5.130127 4.058354 1.353601 3.791069 4.065859 21 C 2.869496 4.873878 3.238246 2.400704 3.214716 22 C 1.743802 5.045996 4.663257 2.909003 3.875531 23 C 1.714972 6.074353 7.058860 4.514525 5.441505 24 C 2.543192 6.206838 6.650236 4.946345 5.920677 25 C 3.989221 7.223581 7.696413 6.400978 7.377684 26 C 4.705708 8.068380 9.029871 7.372754 8.335959 27 C 6.079567 9.154374 10.069629 8.703398 9.673071 28 C 6.767535 9.480099 9.958367 9.170687 10.148288 29 C 6.299396 8.779698 8.773014 8.418655 9.386734 30 C 4.984025 7.641760 7.563977 7.034986 8.002536 31 C 8.197073 10.736676 11.212907 10.596758 11.574227 32 H 7.352396 6.862058 5.487150 4.584144 3.633262 33 H 7.406487 7.252929 2.737492 4.923423 4.573389 34 H 3.017619 2.587236 4.482339 2.439893 2.839515 35 H 6.318933 2.661237 4.490210 6.026298 6.368706 36 H 3.733845 5.619406 3.029020 3.327192 4.060500 37 H 2.444684 6.689558 8.096051 5.282427 6.154305 38 H 4.431527 8.051357 9.368696 7.234346 8.165404 39 H 6.775467 9.895579 11.082340 9.497831 10.454985 40 H 7.123142 9.273371 8.913398 9.030822 9.981000 41 H 4.918525 7.250796 6.642683 6.581287 7.521455 42 H 5.267524 6.497723 2.223949 3.351866 3.512623 43 H 4.666352 6.967071 3.798583 2.601308 2.690490 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197845 6.630634 6.149573 0.000000 10 N 15.698890 14.237259 13.664994 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830980 15.431863 12 C 1.321300 2.197955 1.339581 7.200877 14.602695 13 C 3.608950 2.433212 1.453655 4.892213 12.323628 14 C 4.483202 2.890357 2.442525 3.774905 11.368315 15 C 4.964648 3.795940 3.315072 3.604327 10.971920 16 C 5.587302 4.289881 4.231860 4.024682 11.128786 17 C 6.168419 5.236125 5.156160 4.838946 11.391420 18 C 6.432275 5.899469 5.522311 5.126691 11.274958 19 C 5.688637 5.399938 4.754824 5.073073 11.463764 20 C 4.802671 4.316098 3.553935 4.522378 11.463262 21 C 5.793027 4.353299 3.768814 2.409291 9.945569 22 C 7.090697 5.402216 5.044679 1.299104 8.870258 23 C 9.187269 7.247392 7.169111 2.303199 7.766203 24 C 9.310105 7.570341 7.251759 1.377652 6.860300 25 C 10.641168 8.983547 8.579165 2.458619 5.385855 26 C 11.817344 10.044934 9.752043 3.743088 4.826390 27 C 13.052273 11.344969 10.983831 4.878465 3.505831 28 C 13.232919 11.694421 11.182816 5.072183 2.591206 29 C 12.202573 10.805757 10.184523 4.219944 3.506286 30 C 10.875455 9.433796 8.845825 2.835792 4.827462 31 C 14.591940 13.098998 12.550729 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589243 16.196317 33 H 2.149183 3.226976 2.128954 7.345729 14.520884 34 H 5.902450 4.280905 4.497680 4.101874 11.203532 35 H 7.464388 6.980979 6.605618 5.585759 11.055493 36 H 6.046560 4.896466 4.044340 2.566717 9.704545 37 H 10.040476 8.017353 8.055466 3.346268 7.734421 38 H 11.857256 9.960690 9.809668 4.102906 5.626907 39 H 13.960182 12.182595 11.890671 5.843230 3.488302 40 H 12.521769 11.278953 10.552417 4.848543 3.489128 41 H 10.100679 8.806561 8.111325 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954263 12.123379 43 H 4.151324 2.778069 2.083239 5.079054 12.379958 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070896 3.611981 1.516217 0.000000 15 C 4.720518 4.144229 2.695928 1.567984 0.000000 16 C 5.116281 5.057337 3.898180 2.589653 1.478400 17 C 5.834431 5.739494 4.984159 3.819870 2.449525 18 C 6.397231 5.871711 5.300962 4.368273 2.816590 19 C 5.874433 4.961617 4.502956 3.884548 2.437619 20 C 4.942449 3.921780 3.176037 2.672440 1.468762 21 C 5.500304 4.800127 2.594259 1.467374 1.580378 22 C 6.623023 6.177009 3.871083 2.617121 2.687374 23 C 8.502916 8.397736 6.064535 4.789397 4.902350 24 C 8.808775 8.382800 6.024598 4.833291 4.740814 25 C 10.211182 9.655211 7.301356 6.185116 5.972726 26 C 11.292239 10.882436 8.499367 7.339258 7.181427 27 C 12.584901 12.072729 9.697275 8.585150 8.354999 28 C 12.902937 12.175660 9.859252 8.844172 8.507647 29 C 11.977601 11.100278 8.855094 7.920846 7.522671 30 C 10.613672 9.797230 7.528446 6.552866 6.197527 31 C 14.299399 13.510971 11.215704 10.236605 9.863040 32 H 1.080589 3.137188 4.464567 4.892117 5.500405 33 H 3.150956 1.079889 2.879946 4.054624 4.431497 34 H 5.195487 5.483840 4.174844 2.766731 2.218505 35 H 7.453136 6.918805 6.345328 5.377941 3.813677 36 H 5.973244 4.902679 2.750856 2.174935 2.208852 37 H 9.268186 9.315237 7.001967 5.728550 5.882070 38 H 11.217606 11.003687 8.618584 7.404153 7.350090 39 H 13.432604 13.013967 10.621310 9.482143 9.287238 40 H 12.407928 11.373735 9.223741 8.393307 7.924280 41 H 9.942473 8.981386 6.797535 5.919190 5.502533 42 H 4.148706 2.668296 1.085134 2.174779 2.907748 43 H 3.892969 3.180759 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344238 0.000000 18 C 2.411879 1.446141 0.000000 19 C 2.772564 2.378438 1.349006 0.000000 20 C 2.436824 2.723940 2.345388 1.333446 0.000000 21 C 2.638997 3.742990 4.083557 3.662188 2.647697 22 C 3.118523 4.179440 4.711539 4.633936 3.879997 23 C 4.785099 5.670587 6.419859 6.697458 6.157716 24 C 4.862002 5.630196 6.080586 6.236731 5.774412 25 C 6.107243 6.701666 6.966513 7.141317 6.828260 26 C 7.154952 7.721432 8.096237 8.395769 8.118183 27 C 8.359935 8.825146 9.067426 9.361529 9.174508 28 C 8.658052 9.038375 9.058764 9.245221 9.130480 29 C 7.822492 8.191473 8.070446 8.128076 8.011336 30 C 6.521090 6.991130 6.966610 7.000689 6.782341 31 C 10.017524 10.326154 10.263216 10.451496 10.406049 32 H 5.663721 6.312879 7.000945 6.629902 5.798582 33 H 5.513550 6.102980 5.986150 4.899016 3.914098 34 H 1.081342 2.108004 3.394890 3.853740 3.427199 35 H 3.307615 2.181855 1.088657 2.160202 3.324110 36 H 3.477844 4.397163 4.403678 3.725826 2.718625 37 H 5.620930 6.456256 7.292668 7.671441 7.171160 38 H 7.190044 7.817117 8.373427 8.753941 8.426231 39 H 9.207032 9.664436 9.977428 10.338853 10.161257 40 H 8.326569 8.617466 8.319794 8.282358 8.232016 41 H 5.995529 6.454978 6.287558 6.172073 5.937219 42 H 4.304651 5.236401 5.258221 4.251640 2.951454 43 H 4.680550 5.870347 6.284349 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447337 6.306966 5.211372 4.269111 2.794650 29 C 6.478525 5.512633 4.953627 3.762258 2.420057 30 C 5.120030 4.128586 3.772886 2.484439 1.398628 31 C 8.822947 7.722898 6.621439 5.702782 4.228332 32 H 6.331522 7.342506 9.050892 9.478835 10.911698 33 H 5.010691 6.458487 8.787000 8.609265 9.786039 34 H 2.952389 3.073172 4.322039 4.697058 6.031779 35 H 4.930168 5.374192 6.847931 6.425664 7.132380 36 H 1.084756 2.125567 4.475303 3.907856 4.939755 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228584 6.869501 5.064283 4.650165 3.402000 40 H 6.932062 6.144216 5.894671 4.629253 3.402384 41 H 4.457880 3.726132 4.039133 2.673899 2.143534 42 H 2.759947 4.148505 6.475225 6.207031 7.351423 43 H 3.058079 4.073731 6.035760 6.087744 7.361564 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716906 2.452469 1.433682 2.452539 3.717616 32 H 11.926155 13.247698 13.643734 12.776355 11.401932 33 H 11.074121 12.194468 12.175064 11.023360 9.775616 34 H 6.937138 8.214118 8.682719 7.986834 6.666688 35 H 8.197497 9.055909 8.980117 8.023950 7.046096 36 H 6.270658 7.329708 7.304779 6.205587 4.916434 37 H 2.911666 4.247242 5.289120 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631901 9.740245 9.747600 8.640791 7.374770 43 H 8.487652 9.693510 9.917326 8.980477 7.666600 31 32 33 34 35 31 C 0.000000 32 H 15.054408 0.000000 33 H 13.461856 4.166399 0.000000 34 H 10.073011 5.610096 6.085661 0.000000 35 H 10.098916 8.023015 6.978779 4.187789 0.000000 36 H 8.618849 6.900894 4.882269 3.961431 5.184872 37 H 6.628396 9.737024 9.759628 5.032264 7.665584 38 H 4.579111 11.772880 11.295707 6.812611 8.525393 39 H 2.673605 14.052531 13.176732 8.981611 9.940859 40 H 2.673769 13.255220 11.196401 8.610121 8.217820 41 H 4.593547 10.782952 8.885385 6.287734 6.416919 42 H 11.050134 5.198661 2.576492 4.789630 6.248936 43 H 11.272766 4.796775 3.545925 4.768901 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634020 2.243057 0.000000 39 H 8.333283 4.693602 2.450813 0.000000 40 H 6.514193 6.336645 4.950915 4.297953 0.000000 41 H 4.097725 4.789947 4.289929 4.949505 2.475368 42 H 2.495266 7.476719 8.882247 10.717167 8.887300 43 H 3.194467 6.906368 8.551401 10.578069 9.394693 41 42 43 41 H 0.000000 42 H 6.536296 0.000000 43 H 7.010281 1.774698 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): 0.3202113 0.0637646 0.0616383 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 2859.4093736638 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000008 0.000005 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 752. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1676 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 752. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3178 1135. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000000957 0.000000131 -0.000000508 2 9 0.000000436 0.000001867 -0.000000521 3 9 0.000001320 -0.000000103 0.000000685 4 8 -0.000000426 -0.000000014 -0.000000231 5 1 -0.000000407 0.000000070 -0.000000192 6 7 0.000000859 -0.000000130 0.000000506 7 7 0.000000033 -0.000000192 0.000000046 8 7 0.000000495 -0.000000377 0.000000343 9 7 -0.000000278 -0.000000252 -0.000000102 10 7 -0.000000650 -0.000000572 -0.000000089 11 6 0.000000341 0.000000091 0.000000141 12 6 0.000000914 -0.000000422 0.000000549 13 6 0.000000223 -0.000000656 0.000000441 14 6 -0.000000000 -0.000000181 0.000000112 15 6 0.000000382 0.000000379 0.000000018 16 6 0.000000429 0.000000908 -0.000000140 17 6 0.000001019 0.000001295 -0.000000067 18 6 0.000001262 0.000001273 0.000000076 19 6 0.000001638 0.000000851 0.000000385 20 6 0.000001057 0.000000145 0.000000478 21 6 0.000000078 -0.000000246 0.000000155 22 6 -0.000000319 -0.000000135 -0.000000110 23 6 -0.000001137 0.000000018 -0.000000557 24 6 -0.000000769 -0.000000083 -0.000000268 25 6 -0.000000712 -0.000000207 -0.000000252 26 6 -0.000001200 -0.000000125 -0.000000537 27 6 -0.000001188 -0.000000189 -0.000000460 28 6 -0.000000691 -0.000000420 -0.000000163 29 6 -0.000000204 -0.000000504 0.000000119 30 6 -0.000000211 -0.000000458 0.000000048 31 6 -0.000000661 -0.000000480 -0.000000100 32 1 0.000000189 0.000000334 -0.000000024 33 1 0.000001245 -0.000000681 0.000000853 34 1 -0.000000095 0.000001029 -0.000000436 35 1 0.000001494 0.000001607 0.000000085 36 1 0.000000373 -0.000000573 0.000000387 37 1 -0.000001569 0.000000145 -0.000000799 38 1 -0.000001579 0.000000029 -0.000000756 39 1 -0.000001546 -0.000000129 -0.000000680 40 1 0.000000172 -0.000000663 0.000000338 41 1 0.000000135 -0.000000499 0.000000262 42 1 0.000000615 -0.000000846 0.000000624 43 1 -0.000000110 -0.000001033 0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001867 RMS 0.000000655 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 0.000000037 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 106 109 111 116 117 118 124 150 DE= -1.73D-11 DEPred=-2.66D-12 R= 6.49D+00 Trust test= 6.49D+00 RLast= 2.06D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00027 0.00218 0.00309 0.00375 0.00727 Eigenvalues --- 0.01014 0.01221 0.01444 0.01659 0.01823 Eigenvalues --- 0.01871 0.01927 0.01941 0.02018 0.02045 Eigenvalues --- 0.02123 0.02169 0.02183 0.02197 0.02210 Eigenvalues --- 0.02220 0.02234 0.02290 0.02304 0.02410 Eigenvalues --- 0.02461 0.02535 0.02546 0.02682 0.02827 Eigenvalues --- 0.02986 0.03348 0.03711 0.03892 0.05401 Eigenvalues --- 0.05572 0.05622 0.06173 0.06721 0.07004 Eigenvalues --- 0.07261 0.07855 0.09186 0.09773 0.12015 Eigenvalues --- 0.13032 0.14113 0.14775 0.15758 0.15853 Eigenvalues --- 0.15945 0.15955 0.16002 0.16014 0.16110 Eigenvalues --- 0.16356 0.17430 0.18902 0.20363 0.21013 Eigenvalues --- 0.21850 0.22118 0.22623 0.22845 0.23742 Eigenvalues --- 0.23924 0.24220 0.24241 0.24449 0.24956 Eigenvalues --- 0.24992 0.25483 0.25750 0.26713 0.28259 Eigenvalues --- 0.28797 0.29700 0.30347 0.31746 0.32104 Eigenvalues --- 0.32727 0.33491 0.34371 0.34957 0.35135 Eigenvalues --- 0.35175 0.35355 0.35373 0.35410 0.35479 Eigenvalues --- 0.35534 0.35579 0.35701 0.35851 0.35964 Eigenvalues --- 0.36021 0.36139 0.36342 0.40540 0.42031 Eigenvalues --- 0.42316 0.42769 0.43245 0.46081 0.46409 Eigenvalues --- 0.46781 0.47079 0.48255 0.49218 0.50118 Eigenvalues --- 0.51039 0.51282 0.51422 0.52571 0.53362 Eigenvalues --- 0.55002 0.55973 0.56967 0.60000 0.60828 Eigenvalues --- 0.64776 0.66541 1.28615 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-2.81899723D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38209 0.61791 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000734 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 -0.00000 -0.00000 -0.00000 3.29531 R2 3.24083 0.00000 0.00000 -0.00000 -0.00000 3.24083 R3 2.54101 0.00000 0.00000 0.00000 0.00000 2.54101 R4 2.55794 -0.00000 -0.00000 0.00000 0.00000 2.55794 R5 1.85483 -0.00000 0.00000 -0.00000 0.00000 1.85483 R6 2.60610 0.00000 -0.00000 -0.00000 -0.00000 2.60610 R7 2.55824 -0.00000 -0.00000 0.00000 -0.00000 2.55824 R8 2.49689 -0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 -0.00000 0.00000 2.49263 R11 2.53144 0.00000 -0.00000 0.00000 0.00000 2.53144 R12 2.74701 0.00000 -0.00000 0.00000 0.00000 2.74701 R13 2.45495 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0.00000 0.00000 2.51985 R32 2.79168 -0.00000 0.00000 -0.00000 0.00000 2.79168 R33 2.04989 -0.00000 0.00000 -0.00000 0.00000 2.04989 R34 2.57992 0.00000 -0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 0.00000 -0.00000 0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 -0.00000 0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R41 2.64280 0.00000 -0.00000 0.00000 0.00000 2.64280 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 -0.00000 0.00000 0.00000 2.64082 R44 2.70927 0.00000 0.00000 0.00000 0.00000 2.70927 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04566 0.00000 0.00000 -0.00000 0.00000 2.04566 A1 1.55364 0.00000 0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 0.00000 0.00000 -0.00000 0.00000 1.86980 A3 1.79678 0.00000 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-0.00000 -0.00000 -0.00000 -2.52081 D56 0.49078 -0.00000 -0.00000 -0.00000 -0.00000 0.49078 D57 1.19138 -0.00000 -0.00000 -0.00001 -0.00001 1.19138 D58 -2.08021 -0.00000 -0.00000 -0.00000 -0.00001 -2.08022 D59 -0.21488 -0.00000 -0.00000 -0.00000 -0.00000 -0.21488 D60 -2.56671 -0.00000 -0.00000 -0.00000 -0.00000 -2.56671 D61 2.31336 0.00000 0.00000 0.00000 0.00000 2.31336 D62 -0.03848 0.00000 0.00000 0.00000 0.00000 -0.03848 D63 3.13313 -0.00000 -0.00000 -0.00000 -0.00000 3.13313 D64 -0.20400 0.00000 -0.00000 -0.00000 -0.00000 -0.20401 D65 -0.02304 0.00000 0.00000 -0.00000 -0.00000 -0.02304 D66 2.92301 0.00000 0.00000 -0.00000 -0.00000 2.92301 D67 -2.84901 -0.00000 -0.00000 -0.00000 -0.00000 -2.84901 D68 0.46869 0.00000 -0.00000 -0.00000 -0.00000 0.46869 D69 0.48420 -0.00000 -0.00000 -0.00000 -0.00000 0.48420 D70 -2.48129 -0.00000 -0.00000 -0.00000 -0.00000 -2.48129 D71 -0.25702 0.00000 0.00000 0.00000 0.00000 -0.25702 D72 2.69608 0.00000 0.00000 0.00000 0.00000 2.69608 D73 2.76701 0.00000 0.00000 0.00000 0.00000 2.76701 D74 -0.24008 0.00000 -0.00000 0.00000 0.00000 -0.24008 D75 -0.09114 0.00000 0.00000 0.00001 0.00001 -0.09113 D76 3.02335 0.00000 0.00000 0.00001 0.00001 3.02336 D77 1.24785 -0.00000 0.00000 0.00001 0.00001 1.24785 D78 -1.92085 0.00000 0.00000 0.00001 0.00001 -1.92084 D79 -2.68774 -0.00000 0.00000 0.00001 0.00001 -2.68773 D80 0.42675 0.00000 0.00000 0.00001 0.00001 0.42676 D81 0.00534 -0.00000 -0.00000 -0.00000 -0.00000 0.00534 D82 -3.13557 -0.00000 0.00000 -0.00000 -0.00000 -3.13557 D83 3.13997 -0.00000 -0.00000 0.00000 -0.00000 3.13997 D84 -0.00094 -0.00000 -0.00000 -0.00000 -0.00000 -0.00094 D85 3.14118 -0.00000 -0.00000 0.00000 -0.00000 3.14117 D86 -0.00043 -0.00000 -0.00000 0.00000 -0.00000 -0.00043 D87 -0.00112 -0.00000 -0.00001 0.00000 -0.00000 -0.00113 D88 3.14046 -0.00000 -0.00001 0.00000 -0.00000 3.14045 D89 -3.14151 0.00000 -0.00000 0.00000 -0.00000 -3.14151 D90 0.00024 0.00000 -0.00000 0.00000 -0.00000 0.00024 D91 0.00010 0.00000 -0.00000 0.00000 -0.00000 0.00010 D92 -3.14134 -0.00000 -0.00000 0.00000 -0.00000 -3.14134 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00010 D95 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D96 -3.14151 -0.00000 0.00000 -0.00000 0.00000 -3.14151 D97 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D98 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D100 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D101 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D102 -3.14127 0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14158 0.00000 0.00000 -0.00000 0.00000 3.14158 D104 0.00020 0.00000 0.00000 -0.00000 0.00000 0.00020 D105 0.00012 0.00000 -0.00000 0.00000 -0.00000 0.00012 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 -0.00000 0.00000 -0.00000 3.14151 D108 -0.00022 0.00000 -0.00000 0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 -0.00000 0.00000 0.00000 0.00000 3.14148 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 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=-3.542524D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733020 5.276209 7.319078 2 9 0 -1.124214 7.878390 3.771801 3 9 0 3.834139 9.718474 3.960915 4 8 0 3.139149 5.677427 4.877611 5 1 0 3.376330 5.429709 3.957942 6 7 0 5.318605 7.406530 0.969542 7 7 0 4.495090 6.001980 2.519039 8 7 0 4.997053 7.113106 3.110126 9 7 0 2.016967 7.547545 8.471805 10 7 0 -0.448137 9.374182 15.437719 11 6 0 4.708252 6.228171 1.237134 12 6 0 5.478253 7.936435 2.169353 13 6 0 4.934062 7.260098 4.554957 14 6 0 3.530431 6.987307 5.059259 15 6 0 2.380808 8.044514 4.920497 16 6 0 1.044591 7.520261 4.566455 17 6 0 0.090856 8.347813 4.105452 18 6 0 0.283453 9.778346 4.193788 19 6 0 1.558920 10.217522 4.182575 20 6 0 2.589588 9.395872 4.384303 21 6 0 3.039588 7.615156 6.291356 22 6 0 2.290493 6.927911 7.363244 23 6 0 1.090031 5.482128 8.895559 24 6 0 1.333207 6.743670 9.357346 25 6 0 0.942607 7.293542 10.668630 26 6 0 0.246601 6.522448 11.606401 27 6 0 -0.113217 7.052135 12.832574 28 6 0 0.221101 8.374178 13.142842 29 6 0 0.916122 9.154759 12.215191 30 6 0 1.270812 8.614315 10.991125 31 6 0 -0.149281 8.927527 14.412514 32 1 0 4.413399 5.519018 0.476979 33 1 0 5.925081 8.892327 2.399082 34 1 0 0.837690 6.466676 4.694727 35 1 0 -0.579348 10.398572 4.430573 36 1 0 3.646639 8.420323 6.691222 37 1 0 0.580461 4.667278 9.387240 38 1 0 -0.020330 5.496212 11.383041 39 1 0 -0.652189 6.446693 13.551871 40 1 0 1.175058 10.179319 12.455940 41 1 0 1.809114 9.212581 10.267142 42 1 0 5.278730 8.256716 4.810833 43 1 0 5.595412 6.522622 5.016217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245789 0.000000 3 F 5.951948 5.292158 0.000000 4 O 2.845863 4.923750 4.201596 0.000000 5 H 3.744498 5.126946 4.313132 0.981535 0.000000 6 N 7.596795 7.041678 4.061655 4.797169 4.075634 7 N 5.585351 6.055320 4.040816 2.739849 1.910382 8 N 5.634127 6.204304 2.977273 2.938876 2.485832 9 N 2.562884 5.662730 5.325709 4.204149 5.167984 10 N 9.352174 11.780837 12.254528 11.749489 12.726771 11 C 6.837271 6.570039 4.512790 4.002309 3.132786 12 C 6.900959 6.794393 3.014709 4.231925 3.728378 13 C 4.671493 6.139896 2.757958 2.414678 2.476546 14 C 3.356386 4.910937 2.959371 1.379088 1.913834 15 C 3.719723 3.692192 2.415597 2.485965 2.958848 16 C 3.617546 2.337401 3.602832 2.807138 3.190251 17 C 4.739077 1.344647 3.988956 4.125443 4.396752 18 C 5.669032 2.401965 3.558818 5.043823 5.341550 19 C 5.855300 3.583223 2.339829 4.857228 5.126070 20 C 5.130130 4.058354 1.353602 3.791069 4.065857 21 C 2.869495 4.873879 3.238243 2.400704 3.214716 22 C 1.743802 5.045998 4.663253 2.909003 3.875531 23 C 1.714972 6.074360 7.058857 4.514524 5.441505 24 C 2.543192 6.206836 6.650232 4.946344 5.920677 25 C 3.989221 7.223575 7.696408 6.400979 7.377684 26 C 4.705708 8.068374 9.029865 7.372754 8.335959 27 C 6.079567 9.154366 10.069623 8.703398 9.673071 28 C 6.767535 9.480088 9.958361 9.170687 10.148288 29 C 6.299396 8.779687 8.773008 8.418655 9.386734 30 C 4.984026 7.641751 7.563971 7.034987 8.002536 31 C 8.197073 10.736664 11.212901 10.596758 11.574227 32 H 7.352395 6.862044 5.487148 4.584144 3.633262 33 H 7.406486 7.252929 2.737495 4.923424 4.573390 34 H 3.017624 2.587236 4.482341 2.439892 2.839516 35 H 6.318948 2.661236 4.490209 6.026298 6.368702 36 H 3.733844 5.619408 3.029015 3.327192 4.060500 37 H 2.444684 6.689567 8.096049 5.282427 6.154304 38 H 4.431527 8.051353 9.368691 7.234346 8.165404 39 H 6.775467 9.895571 11.082334 9.497831 10.454984 40 H 7.123142 9.273359 8.913391 9.030822 9.981000 41 H 4.918525 7.250788 6.642676 6.581287 7.521455 42 H 5.267521 6.497723 2.223947 3.351865 3.512623 43 H 4.666346 6.967069 3.798581 2.601307 2.690489 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197845 6.630633 6.149574 0.000000 10 N 15.698889 14.237259 13.664996 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830979 15.431861 12 C 1.321300 2.197955 1.339581 7.200878 14.602697 13 C 3.608950 2.433212 1.453655 4.892215 12.323633 14 C 4.483202 2.890356 2.442525 3.774906 11.368316 15 C 4.964647 3.795937 3.315072 3.604324 10.971915 16 C 5.587300 4.289876 4.231859 4.024676 11.128775 17 C 6.168412 5.236116 5.156156 4.838943 11.391411 18 C 6.432265 5.899459 5.522305 5.126692 11.274953 19 C 5.688628 5.399930 4.754819 5.073074 11.463759 20 C 4.802667 4.316092 3.553932 4.522375 11.463256 21 C 5.793026 4.353298 3.768813 2.409291 9.945569 22 C 7.090696 5.402215 5.044679 1.299104 8.870258 23 C 9.187269 7.247391 7.169111 2.303199 7.766203 24 C 9.310104 7.570340 7.251759 1.377652 6.860300 25 C 10.641167 8.983546 8.579166 2.458619 5.385855 26 C 11.817343 10.044934 9.752044 3.743088 4.826390 27 C 13.052272 11.344969 10.983832 4.878465 3.505831 28 C 13.232918 11.694421 11.182818 5.072183 2.591206 29 C 12.202572 10.805757 10.184525 4.219944 3.506286 30 C 10.875454 9.433796 8.845826 2.835792 4.827462 31 C 14.591939 13.098998 12.550731 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589241 16.196314 33 H 2.149183 3.226976 2.128954 7.345730 14.520886 34 H 5.902451 4.280904 4.497681 4.101865 11.203519 35 H 7.464376 6.980968 6.605613 5.585764 11.055490 36 H 6.046558 4.896464 4.044340 2.566719 9.704548 37 H 10.040475 8.017351 8.055465 3.346268 7.734421 38 H 11.857255 9.960690 9.809669 4.102906 5.626907 39 H 13.960182 12.182595 11.890672 5.843230 3.488302 40 H 12.521768 11.278953 10.552419 4.848543 3.489129 41 H 10.100678 8.806561 8.111327 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954265 12.123384 43 H 4.151324 2.778070 2.083239 5.079058 12.379968 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070895 3.611982 1.516217 0.000000 15 C 4.720514 4.144229 2.695929 1.567985 0.000000 16 C 5.116276 5.057337 3.898179 2.589652 1.478399 17 C 5.834421 5.739491 4.984157 3.819869 2.449524 18 C 6.397217 5.871705 5.300960 4.368273 2.816590 19 C 5.874422 4.961612 4.502956 3.884549 2.437620 20 C 4.942443 3.921779 3.176037 2.672440 1.468761 21 C 5.500302 4.800127 2.594259 1.467373 1.580378 22 C 6.623022 6.177009 3.871083 2.617121 2.687373 23 C 8.502915 8.397735 6.064534 4.789396 4.902351 24 C 8.808774 8.382800 6.024599 4.833291 4.740812 25 C 10.211181 9.655212 7.301358 6.185116 5.972723 26 C 11.292237 10.882436 8.499369 7.339258 7.181424 27 C 12.584899 12.072730 9.697279 8.585150 8.354995 28 C 12.902935 12.175661 9.859256 8.844172 8.507642 29 C 11.977599 11.100279 8.855098 7.920847 7.522666 30 C 10.613670 9.797231 7.528450 6.552867 6.197523 31 C 14.299397 13.510973 11.215708 10.236606 9.863034 32 H 1.080589 3.137188 4.464567 4.892116 5.500401 33 H 3.150956 1.079889 2.879946 4.054625 4.431499 34 H 5.195487 5.483843 4.174844 2.766731 2.218504 35 H 7.453121 6.918798 6.345328 5.377942 3.813678 36 H 5.973242 4.902678 2.750856 2.174934 2.208852 37 H 9.268185 9.315237 7.001965 5.728549 5.882072 38 H 11.217605 11.003688 8.618586 7.404153 7.350087 39 H 13.432603 13.013968 10.621313 9.482143 9.287235 40 H 12.407926 11.373736 9.223746 8.393307 7.924274 41 H 9.942471 8.981387 6.797539 5.919190 5.502529 42 H 4.148706 2.668296 1.085134 2.174779 2.907749 43 H 3.892970 3.180758 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344238 0.000000 18 C 2.411879 1.446140 0.000000 19 C 2.772566 2.378439 1.349006 0.000000 20 C 2.436824 2.723939 2.345387 1.333447 0.000000 21 C 2.638996 3.742991 4.083560 3.662192 2.647697 22 C 3.118522 4.179442 4.711544 4.633940 3.879997 23 C 4.785101 5.670593 6.419868 6.697465 6.157718 24 C 4.861998 5.630196 6.080590 6.236734 5.774411 25 C 6.107237 6.701662 6.966514 7.141318 6.828258 26 C 7.154946 7.721428 8.096238 8.395770 8.118180 27 C 8.359927 8.825140 9.067425 9.361528 9.174504 28 C 8.658043 9.038367 9.058760 9.245218 9.130476 29 C 7.822483 8.191464 8.070442 8.128073 8.011331 30 C 6.521082 6.991124 6.966608 7.000688 6.782336 31 C 10.017514 10.326145 10.263211 10.451492 10.406044 32 H 5.663714 6.312866 7.000929 6.629890 5.798575 33 H 5.513551 6.102980 5.986147 4.899015 3.914099 34 H 1.081342 2.108004 3.394889 3.853741 3.427200 35 H 3.307615 2.181855 1.088657 2.160202 3.324110 36 H 3.477844 4.397164 4.403683 3.725829 2.718626 37 H 5.620933 6.456263 7.292680 7.671449 7.171162 38 H 7.190039 7.817115 8.373429 8.753942 8.426229 39 H 9.207025 9.664430 9.977427 10.338852 10.161253 40 H 8.326559 8.617457 8.319789 8.282353 8.232011 41 H 5.995521 6.454971 6.287556 6.172071 5.937215 42 H 4.304651 5.236401 5.258222 4.251641 2.951455 43 H 4.680549 5.870345 6.284349 5.535388 4.205932 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365237 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447337 6.306966 5.211372 4.269111 2.794650 29 C 6.478526 5.512634 4.953627 3.762258 2.420057 30 C 5.120030 4.128586 3.772886 2.484439 1.398628 31 C 8.822947 7.722898 6.621439 5.702782 4.228332 32 H 6.331520 7.342504 9.050891 9.478833 10.911695 33 H 5.010692 6.458488 8.787000 8.609266 9.786040 34 H 2.952387 3.073168 4.322037 4.697051 6.031769 35 H 4.930174 5.374201 6.847945 6.425672 7.132384 36 H 1.084756 2.125568 4.475302 3.907857 4.939757 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228584 6.869501 5.064283 4.650165 3.402000 40 H 6.932063 6.144216 5.894671 4.629253 3.402384 41 H 4.457881 3.726132 4.039133 2.673899 2.143534 42 H 2.759947 4.148504 6.475224 6.207032 7.351426 43 H 3.058080 4.073732 6.035758 6.087747 7.361569 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433682 2.452539 3.717616 32 H 11.926153 13.247695 13.643731 12.776352 11.401929 33 H 11.074122 12.194470 12.175066 11.023362 9.775618 34 H 6.937128 8.214107 8.682706 7.986822 6.666676 35 H 8.197501 9.055911 8.980117 8.023949 7.046098 36 H 6.270660 7.329710 7.304782 6.205590 4.916437 37 H 2.911666 4.247242 5.289120 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631903 9.740248 9.747604 8.640795 7.374774 43 H 8.487657 9.693517 9.917334 8.980486 7.666608 31 32 33 34 35 31 C 0.000000 32 H 15.054405 0.000000 33 H 13.461859 4.166399 0.000000 34 H 10.072998 5.610094 6.085664 0.000000 35 H 10.098914 8.022997 6.978776 4.187789 0.000000 36 H 8.618852 6.900892 4.882269 3.961429 5.184879 37 H 6.628396 9.737023 9.759628 5.032264 7.665601 38 H 4.579111 11.772878 11.295708 6.812602 8.525399 39 H 2.673605 14.052529 13.176733 8.981600 9.940861 40 H 2.673769 13.255217 11.196403 8.610108 8.217817 41 H 4.593547 10.782949 8.885387 6.287723 6.416919 42 H 11.050139 5.198661 2.576492 4.789631 6.248938 43 H 11.272775 4.796775 3.545924 4.768900 7.313934 36 37 38 39 40 36 H 0.000000 37 H 5.545746 0.000000 38 H 6.634022 2.243057 0.000000 39 H 8.333285 4.693602 2.450813 0.000000 40 H 6.514196 6.336645 4.950915 4.297953 0.000000 41 H 4.097728 4.789947 4.289929 4.949505 2.475368 42 H 2.495266 7.476717 8.882248 10.717170 8.887305 43 H 3.194469 6.906365 8.551405 10.578076 9.394703 41 42 43 41 H 0.000000 42 H 6.536300 0.000000 43 H 7.010289 1.774698 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): 0.3202117 0.0637647 0.0616383 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 2859.4095756520 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000010 -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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1280. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2290 1632. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2571 1356. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 A.U. after 3 cycles NFock= 3 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 -0.000001062 0.000000079 -0.000000517 2 9 0.000000670 0.000001927 -0.000000461 3 9 0.000001323 -0.000000124 0.000000669 4 8 -0.000000465 -0.000000040 -0.000000191 5 1 -0.000000395 0.000000092 -0.000000219 6 7 0.000000905 -0.000000139 0.000000385 7 7 0.000000104 -0.000000043 0.000000081 8 7 0.000000383 -0.000000444 0.000000329 9 7 -0.000000254 -0.000000252 0.000000056 10 7 -0.000000629 -0.000000589 -0.000000107 11 6 0.000000372 -0.000000007 0.000000192 12 6 0.000000829 -0.000000427 0.000000709 13 6 0.000000237 -0.000000701 0.000000361 14 6 0.000000140 -0.000000097 0.000000062 15 6 0.000000545 0.000000160 0.000000198 16 6 0.000000283 0.000000911 -0.000000239 17 6 0.000000684 0.000001430 -0.000000251 18 6 0.000001319 0.000001312 0.000000158 19 6 0.000001384 0.000000648 0.000000423 20 6 0.000001231 0.000000469 0.000000348 21 6 0.000000122 -0.000000251 0.000000168 22 6 -0.000000336 -0.000000128 -0.000000118 23 6 -0.000001195 0.000000095 -0.000000559 24 6 -0.000000711 -0.000000151 -0.000000320 25 6 -0.000000734 -0.000000232 -0.000000251 26 6 -0.000001165 -0.000000119 -0.000000526 27 6 -0.000001172 -0.000000293 -0.000000502 28 6 -0.000000664 -0.000000435 -0.000000218 29 6 -0.000000173 -0.000000464 0.000000039 30 6 -0.000000262 -0.000000431 0.000000036 31 6 -0.000000702 -0.000000428 0.000000035 32 1 0.000000218 0.000000311 -0.000000045 33 1 0.000001246 -0.000000633 0.000000840 34 1 -0.000000098 0.000000897 -0.000000429 35 1 0.000001563 0.000001560 0.000000116 36 1 0.000000381 -0.000000544 0.000000381 37 1 -0.000001575 0.000000177 -0.000000824 38 1 -0.000001555 0.000000037 -0.000000739 39 1 -0.000001525 -0.000000136 -0.000000656 40 1 0.000000159 -0.000000650 0.000000343 41 1 0.000000110 -0.000000491 0.000000264 42 1 0.000000602 -0.000000855 0.000000628 43 1 -0.000000137 -0.000001004 0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001927 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000035 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 106 109 111 116 117 118 124 151 DE= 4.09D-12 DEPred=-3.54D-12 R=-1.16D+00 Trust test=-1.16D+00 RLast= 2.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00041 0.00213 0.00318 0.00333 0.00681 Eigenvalues --- 0.01009 0.01253 0.01434 0.01628 0.01823 Eigenvalues --- 0.01847 0.01905 0.01939 0.02017 0.02041 Eigenvalues --- 0.02124 0.02161 0.02169 0.02191 0.02212 Eigenvalues --- 0.02220 0.02234 0.02294 0.02298 0.02410 Eigenvalues --- 0.02470 0.02533 0.02549 0.02669 0.02810 Eigenvalues --- 0.02977 0.03287 0.03755 0.03918 0.05490 Eigenvalues --- 0.05599 0.05666 0.06166 0.06750 0.07091 Eigenvalues --- 0.07213 0.07911 0.09181 0.09774 0.12006 Eigenvalues --- 0.13067 0.13710 0.14808 0.15743 0.15854 Eigenvalues --- 0.15936 0.15953 0.16002 0.16014 0.16116 Eigenvalues --- 0.16342 0.17365 0.18506 0.20459 0.21105 Eigenvalues --- 0.21945 0.22157 0.22614 0.22914 0.23813 Eigenvalues --- 0.23972 0.24213 0.24239 0.24449 0.24982 Eigenvalues --- 0.24997 0.25691 0.25716 0.26769 0.28217 Eigenvalues --- 0.28786 0.29692 0.30460 0.31710 0.32083 Eigenvalues --- 0.32928 0.33590 0.34358 0.34956 0.35125 Eigenvalues --- 0.35162 0.35341 0.35392 0.35418 0.35480 Eigenvalues --- 0.35533 0.35577 0.35750 0.35954 0.36007 Eigenvalues --- 0.36033 0.36179 0.36340 0.40615 0.42134 Eigenvalues --- 0.42665 0.42777 0.43171 0.46088 0.46716 Eigenvalues --- 0.46810 0.47201 0.48225 0.49204 0.50259 Eigenvalues --- 0.51084 0.51394 0.51465 0.52683 0.53345 Eigenvalues --- 0.55270 0.55809 0.56945 0.60073 0.60628 Eigenvalues --- 0.64778 0.66417 1.30455 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-2.32888378D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.82218 0.17782 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001741 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.24083 0.00000 0.00000 0.00000 0.00000 3.24083 R3 2.54101 -0.00000 -0.00000 -0.00000 -0.00000 2.54101 R4 2.55794 -0.00000 -0.00000 0.00000 0.00000 2.55794 R5 1.85483 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60610 0.00000 0.00000 0.00000 0.00000 2.60610 R7 2.55824 0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49689 0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56053 -0.00000 -0.00000 0.00000 0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 0.00000 0.00000 2.49263 R11 2.53144 -0.00000 -0.00000 0.00000 0.00000 2.53144 R12 2.74701 -0.00000 -0.00000 0.00000 -0.00000 2.74701 R13 2.45495 0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60338 -0.00000 -0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 -0.00000 -0.00000 -0.00000 -0.00000 2.86524 R19 2.05061 -0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06492 -0.00000 -0.00000 -0.00000 -0.00000 2.06492 R21 2.96306 0.00000 -0.00000 -0.00000 -0.00000 2.96306 R22 2.77293 -0.00000 0.00000 0.00000 0.00000 2.77293 R23 2.79377 0.00000 0.00000 0.00000 0.00000 2.79377 R24 2.77556 0.00000 0.00000 0.00000 0.00000 2.77556 R25 2.98648 0.00000 0.00000 -0.00000 -0.00000 2.98648 R26 2.54024 0.00000 -0.00000 -0.00000 -0.00000 2.54024 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73281 -0.00000 0.00000 0.00000 0.00000 2.73281 R29 2.54925 -0.00000 -0.00000 -0.00000 -0.00000 2.54925 R30 2.05726 -0.00000 -0.00000 -0.00000 -0.00000 2.05726 R31 2.51985 0.00000 -0.00000 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0.00000 2.12019 A59 2.08866 -0.00000 -0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 0.00000 -0.00000 0.00000 0.00000 2.07433 A61 2.10874 0.00000 -0.00000 -0.00000 -0.00000 2.10874 A62 2.10157 0.00000 -0.00000 0.00000 0.00000 2.10157 A63 2.07288 -0.00000 0.00000 0.00000 0.00000 2.07288 A64 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A65 2.09876 0.00000 -0.00000 0.00000 0.00000 2.09876 A66 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A67 2.09399 -0.00000 0.00000 0.00000 0.00000 2.09399 A68 2.09391 0.00000 -0.00000 0.00000 0.00000 2.09391 A69 2.09528 -0.00000 -0.00000 -0.00000 -0.00000 2.09528 A70 2.09018 -0.00000 -0.00000 -0.00000 -0.00000 2.09018 A71 2.09368 0.00000 0.00000 -0.00000 0.00000 2.09368 A72 2.09932 0.00000 -0.00000 0.00000 0.00000 2.09932 A73 2.10883 0.00000 -0.00000 -0.00000 -0.00000 2.10883 A74 2.07645 0.00000 -0.00000 -0.00000 -0.00000 2.07645 A75 2.09791 -0.00000 0.00000 0.00000 0.00000 2.09791 A76 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 A77 3.14184 0.00000 -0.00000 -0.00000 -0.00000 3.14184 D1 0.00921 -0.00000 0.00000 0.00000 0.00000 0.00921 D2 3.12518 -0.00000 0.00000 0.00000 0.00000 3.12519 D3 -0.00784 -0.00000 -0.00000 -0.00000 -0.00000 -0.00784 D4 3.14004 0.00000 -0.00000 0.00000 0.00000 3.14004 D5 -0.81324 -0.00000 0.00000 0.00000 0.00000 -0.81324 D6 1.73356 0.00000 0.00000 0.00000 0.00000 1.73356 D7 2.95455 0.00000 0.00000 0.00000 0.00000 2.95455 D8 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D9 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D10 0.00769 0.00000 -0.00000 0.00000 0.00000 0.00769 D11 -3.13187 -0.00000 -0.00000 -0.00000 -0.00000 -3.13187 D12 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D13 3.12650 0.00000 0.00000 0.00000 0.00000 3.12650 D14 0.00525 -0.00000 -0.00000 -0.00000 -0.00000 0.00525 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00506 -0.00000 -0.00000 -0.00000 -0.00000 -0.00506 D17 3.13459 -0.00000 -0.00000 0.00000 0.00000 3.13459 D18 -3.12954 -0.00000 -0.00000 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0.03072 D54 3.04230 0.00000 0.00000 0.00001 0.00001 3.04231 D55 -2.52081 0.00000 0.00000 0.00001 0.00001 -2.52080 D56 0.49078 0.00000 0.00000 0.00001 0.00001 0.49079 D57 1.19138 -0.00000 0.00000 0.00001 0.00001 1.19139 D58 -2.08022 0.00000 0.00000 0.00001 0.00001 -2.08021 D59 -0.21488 -0.00000 0.00000 0.00000 0.00000 -0.21487 D60 -2.56671 -0.00000 0.00000 0.00000 0.00000 -2.56671 D61 2.31336 -0.00000 -0.00000 -0.00000 -0.00000 2.31336 D62 -0.03848 -0.00000 -0.00000 -0.00000 -0.00000 -0.03848 D63 3.13313 0.00000 0.00000 0.00000 0.00000 3.13313 D64 -0.20401 -0.00000 0.00000 0.00000 0.00000 -0.20400 D65 -0.02304 -0.00000 0.00000 -0.00000 -0.00000 -0.02304 D66 2.92301 -0.00000 0.00000 -0.00000 -0.00000 2.92301 D67 -2.84901 0.00000 0.00000 0.00000 0.00000 -2.84900 D68 0.46869 0.00000 0.00000 0.00000 0.00001 0.46869 D69 0.48420 0.00000 0.00000 0.00000 0.00000 0.48420 D70 -2.48129 0.00000 0.00000 0.00000 0.00001 -2.48129 D71 -0.25702 -0.00000 -0.00000 -0.00000 -0.00000 -0.25703 D72 2.69608 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0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D91 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D92 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14143 D94 0.00010 0.00000 -0.00000 0.00000 0.00000 0.00010 D95 0.00015 0.00000 -0.00000 0.00000 0.00000 0.00015 D96 -3.14151 -0.00000 -0.00000 0.00000 0.00000 -3.14151 D97 -0.00023 0.00000 -0.00000 0.00000 -0.00000 -0.00023 D98 3.14149 0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14121 -0.00000 -0.00000 0.00000 0.00000 3.14121 D100 -0.00026 -0.00000 -0.00000 0.00000 0.00000 -0.00026 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14158 -0.00000 -0.00000 0.00000 0.00000 3.14158 D104 0.00020 0.00000 -0.00000 0.00000 0.00000 0.00020 D105 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-8.145947D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732993 5.276221 7.319066 2 9 0 -1.124219 7.878380 3.771788 3 9 0 3.834125 9.718479 3.960900 4 8 0 3.139152 5.677430 4.877613 5 1 0 3.376341 5.429709 3.957947 6 7 0 5.318621 7.406522 0.969548 7 7 0 4.495114 6.001971 2.519050 8 7 0 4.997060 7.113108 3.110132 9 7 0 2.016962 7.547548 8.471804 10 7 0 -0.448106 9.374172 15.437734 11 6 0 4.708281 6.228157 1.237145 12 6 0 5.478255 7.936437 2.169357 13 6 0 4.934060 7.260108 4.554963 14 6 0 3.530428 6.987313 5.059258 15 6 0 2.380802 8.044514 4.920488 16 6 0 1.044587 7.520256 4.566442 17 6 0 0.090849 8.347806 4.105442 18 6 0 0.283440 9.778340 4.193787 19 6 0 1.558905 10.217518 4.182572 20 6 0 2.589577 9.395873 4.384295 21 6 0 3.039576 7.615162 6.291352 22 6 0 2.290481 6.927917 7.363239 23 6 0 1.090008 5.482138 8.895549 24 6 0 1.333197 6.743675 9.357342 25 6 0 0.942605 7.293544 10.668630 26 6 0 0.246590 6.522453 11.606397 27 6 0 -0.113219 7.052137 12.832573 28 6 0 0.221116 8.374173 13.142849 29 6 0 0.916146 9.154751 12.215202 30 6 0 1.270828 8.614310 10.991132 31 6 0 -0.149257 8.927520 14.412525 32 1 0 4.413441 5.518995 0.476993 33 1 0 5.925069 8.892336 2.399082 34 1 0 0.837690 6.466670 4.694707 35 1 0 -0.579362 10.398561 4.430580 36 1 0 3.646622 8.420333 6.691219 37 1 0 0.580431 4.667290 9.387227 38 1 0 -0.020355 5.496222 11.383030 39 1 0 -0.652199 6.446697 13.551867 40 1 0 1.175096 10.179307 12.455957 41 1 0 1.809137 9.212574 10.267153 42 1 0 5.278721 8.256730 4.810834 43 1 0 5.595412 6.522639 5.016230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245767 0.000000 3 F 5.951949 5.292155 0.000000 4 O 2.845865 4.923754 4.201598 0.000000 5 H 3.744500 5.126956 4.313133 0.981535 0.000000 6 N 7.596795 7.041688 4.061657 4.797167 4.075631 7 N 5.585355 6.055342 4.040825 2.739851 1.910382 8 N 5.634130 6.204312 2.977277 2.938875 2.485831 9 N 2.562884 5.662740 5.325718 4.204148 5.167984 10 N 9.352174 11.780867 12.254540 11.749488 12.726771 11 C 6.837272 6.570061 4.512797 4.002308 3.132785 12 C 6.900960 6.794396 3.014708 4.231922 3.728375 13 C 4.671500 6.139900 2.757962 2.414678 2.476546 14 C 3.356389 4.910939 2.959373 1.379089 1.913834 15 C 3.719715 3.692192 2.415599 2.485964 2.958849 16 C 3.617532 2.337402 3.602831 2.807140 3.190255 17 C 4.739057 1.344647 3.988954 4.125446 4.396760 18 C 5.669008 2.401965 3.558818 5.043825 5.341559 19 C 5.855282 3.583220 2.339830 4.857228 5.126075 20 C 5.130122 4.058353 1.353602 3.791070 4.065861 21 C 2.869496 4.873877 3.238249 2.400704 3.214716 22 C 1.743802 5.045996 4.663259 2.909003 3.875531 23 C 1.714972 6.074348 7.058861 4.514525 5.441506 24 C 2.543192 6.206840 6.650239 4.946344 5.920677 25 C 3.989221 7.223588 7.696417 6.400978 7.377684 26 C 4.705708 8.068380 9.029873 7.372754 8.335960 27 C 6.079567 9.154378 10.069632 8.703398 9.673071 28 C 6.767535 9.480112 9.958372 9.170686 10.148288 29 C 6.299396 8.779719 8.773020 8.418653 9.386733 30 C 4.984025 7.641779 7.563983 7.034985 8.002535 31 C 8.197073 10.736691 11.212913 10.596757 11.574227 32 H 7.352395 6.862073 5.487156 4.584144 3.633261 33 H 7.406487 7.252923 2.737487 4.923421 4.573386 34 H 3.017615 2.587236 4.482338 2.439893 2.839516 35 H 6.318917 2.661239 4.490210 6.026298 6.368710 36 H 3.733847 5.619405 3.029023 3.327192 4.060500 37 H 2.444684 6.689551 8.096052 5.282428 6.154305 38 H 4.431527 8.051348 9.368697 7.234346 8.165404 39 H 6.775467 9.895578 11.082342 9.497831 10.454985 40 H 7.123142 9.273398 8.913405 9.030820 9.980999 41 H 4.918525 7.250822 6.642690 6.581285 7.521454 42 H 5.267529 6.497723 2.223950 3.351866 3.512622 43 H 4.666358 6.967073 3.798585 2.601308 2.690490 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197846 6.630635 6.149573 0.000000 10 N 15.698891 14.237259 13.664992 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830982 15.431865 12 C 1.321300 2.197955 1.339581 7.200877 14.602694 13 C 3.608950 2.433212 1.453655 4.892211 12.323623 14 C 4.483202 2.890359 2.442525 3.774905 11.368315 15 C 4.964649 3.795945 3.315074 3.604330 10.971926 16 C 5.587302 4.289888 4.231862 4.024688 11.128797 17 C 6.168423 5.236137 5.156165 4.838951 11.391433 18 C 6.432284 5.899484 5.522317 5.126691 11.274966 19 C 5.688645 5.399950 4.754829 5.073073 11.463769 20 C 4.802675 4.316107 3.553939 4.522380 11.463267 21 C 5.793028 4.353302 3.768815 2.409290 9.945569 22 C 7.090697 5.402218 5.044679 1.299104 8.870258 23 C 9.187269 7.247394 7.169112 2.303199 7.766203 24 C 9.310105 7.570342 7.251759 1.377652 6.860300 25 C 10.641168 8.983548 8.579164 2.458619 5.385856 26 C 11.817344 10.044936 9.752043 3.743088 4.826390 27 C 13.052273 11.344970 10.983831 4.878464 3.505832 28 C 13.232919 11.694422 11.182814 5.072182 2.591207 29 C 12.202574 10.805758 10.184521 4.219944 3.506286 30 C 10.875455 9.433796 8.845823 2.835791 4.827462 31 C 14.591941 13.098999 12.550727 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589246 16.196321 33 H 2.149183 3.226976 2.128954 7.345727 14.520881 34 H 5.902446 4.280908 4.497679 4.101883 11.203547 35 H 7.464398 6.980993 6.605625 5.585756 11.055498 36 H 6.046561 4.896468 4.044342 2.566715 9.704542 37 H 10.040475 8.017354 8.055467 3.346268 7.734421 38 H 11.857255 9.960692 9.809669 4.102906 5.626907 39 H 13.960182 12.182597 11.890671 5.843230 3.488303 40 H 12.521770 11.278953 10.552414 4.848543 3.489129 41 H 10.100680 8.806562 8.111322 2.457392 5.644127 42 H 3.934453 3.309116 2.068717 4.954262 12.123375 43 H 4.151324 2.778067 2.083239 5.079048 12.379947 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070897 3.611980 1.516217 0.000000 15 C 4.720522 4.144227 2.695928 1.567983 0.000000 16 C 5.116286 5.057335 3.898180 2.589653 1.478400 17 C 5.834442 5.739494 4.984160 3.819871 2.449525 18 C 6.397245 5.871715 5.300963 4.368273 2.816590 19 C 5.874446 4.961620 4.502957 3.884547 2.437618 20 C 4.942457 3.921781 3.176038 2.672440 1.468762 21 C 5.500306 4.800127 2.594260 1.467374 1.580378 22 C 6.623024 6.177009 3.871083 2.617122 2.687374 23 C 8.502917 8.397735 6.064537 4.789398 4.902349 24 C 8.808777 8.382799 6.024597 4.833292 4.740815 25 C 10.211184 9.655210 7.301354 6.185116 5.972730 26 C 11.292239 10.882435 8.499367 7.339258 7.181428 27 C 12.584902 12.072728 9.697274 8.585150 8.355001 28 C 12.902938 12.175658 9.859248 8.844171 8.507652 29 C 11.977603 11.100276 8.855087 7.920845 7.522678 30 C 10.613674 9.797228 7.528441 6.552865 6.197534 31 C 14.299401 13.510970 11.215699 10.236605 9.863045 32 H 1.080589 3.137188 4.464567 4.892119 5.500411 33 H 3.150956 1.079889 2.879946 4.054622 4.431492 34 H 5.195488 5.483835 4.174844 2.766732 2.218505 35 H 7.453152 6.918809 6.345328 5.377939 3.813676 36 H 5.973246 4.902680 2.750856 2.174935 2.208852 37 H 9.268186 9.315237 7.001969 5.728551 5.882068 38 H 11.217607 11.003687 8.618586 7.404154 7.350088 39 H 13.432605 13.013967 10.621310 9.482143 9.287239 40 H 12.407930 11.373733 9.223733 8.393305 7.924289 41 H 9.942475 8.981383 6.797527 5.919188 5.502543 42 H 4.148706 2.668296 1.085134 2.174779 2.907747 43 H 3.892968 3.180760 1.092710 2.117057 3.557947 16 17 18 19 20 16 C 0.000000 17 C 1.344238 0.000000 18 C 2.411879 1.446141 0.000000 19 C 2.772563 2.378437 1.349005 0.000000 20 C 2.436824 2.723940 2.345388 1.333446 0.000000 21 C 2.638997 3.742989 4.083553 3.662185 2.647696 22 C 3.118524 4.179439 4.711534 4.633932 3.879996 23 C 4.785098 5.670582 6.419850 6.697451 6.157714 24 C 4.862006 5.630197 6.080583 6.236728 5.774413 25 C 6.107250 6.701671 6.966513 7.141316 6.828263 26 C 7.154955 7.721431 8.096230 8.395764 8.118182 27 C 8.359939 8.825147 9.067423 9.361526 9.174509 28 C 8.658062 9.038384 9.058768 9.245224 9.130485 29 C 7.822507 8.191489 8.070457 8.128084 8.011343 30 C 6.521104 6.991145 6.966621 7.000697 6.782348 31 C 10.017535 10.326165 10.263222 10.451500 10.406054 32 H 5.663728 6.312893 7.000964 6.629918 5.798593 33 H 5.513543 6.102975 5.986147 4.899014 3.914094 34 H 1.081342 2.108004 3.394889 3.853738 3.427199 35 H 3.307614 2.181856 1.088656 2.160202 3.324110 36 H 3.477845 4.397161 4.403674 3.725821 2.718624 37 H 5.620927 6.456248 7.292658 7.671433 7.171157 38 H 7.190041 7.817109 8.373413 8.753930 8.426228 39 H 9.207034 9.664434 9.977421 10.338847 10.161256 40 H 8.326587 8.617488 8.319813 8.282371 8.232026 41 H 5.995547 6.454999 6.287576 6.172086 5.937230 42 H 4.304650 5.236401 5.258220 4.251639 2.951453 43 H 4.680551 5.870348 6.284350 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447337 6.306965 5.211372 4.269111 2.794649 29 C 6.478525 5.512633 4.953627 3.762258 2.420057 30 C 5.120029 4.128586 3.772886 2.484439 1.398628 31 C 8.822946 7.722898 6.621439 5.702782 4.228332 32 H 6.331524 7.342508 9.050893 9.478837 10.911700 33 H 5.010690 6.458486 8.786999 8.609264 9.786037 34 H 2.952391 3.073177 4.322041 4.697066 6.031790 35 H 4.930162 5.374185 6.847917 6.425657 7.132376 36 H 1.084756 2.125567 4.475303 3.907855 4.939753 37 H 4.931712 3.482992 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228584 6.869501 5.064282 4.650165 3.402000 40 H 6.932062 6.144216 5.894671 4.629252 3.402384 41 H 4.457880 3.726132 4.039133 2.673899 2.143534 42 H 2.759948 4.148506 6.475228 6.207031 7.351422 43 H 3.058078 4.073730 6.035762 6.087741 7.361558 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421101 1.397462 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433682 2.452539 3.717616 32 H 11.926157 13.247700 13.643737 12.776359 11.401935 33 H 11.074119 12.194466 12.175061 11.023357 9.775612 34 H 6.937144 8.214126 8.682732 7.986851 6.666704 35 H 8.197485 9.055901 8.980119 8.023961 7.046105 36 H 6.270657 7.329707 7.304776 6.205583 4.916430 37 H 2.911666 4.247242 5.289120 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867033 40 H 3.867358 3.403056 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631902 9.740245 9.747597 8.640785 7.374765 43 H 8.487649 9.693506 9.917317 8.980464 7.666588 31 32 33 34 35 31 C 0.000000 32 H 15.054412 0.000000 33 H 13.461853 4.166399 0.000000 34 H 10.073025 5.610098 6.085653 0.000000 35 H 10.098920 8.023036 6.978777 4.187788 0.000000 36 H 8.618846 6.900897 4.882269 3.961434 5.184864 37 H 6.628396 9.737024 9.759628 5.032265 7.665569 38 H 4.579111 11.772880 11.295706 6.812612 8.525373 39 H 2.673605 14.052533 13.176730 8.981617 9.940845 40 H 2.673769 13.255225 11.196396 8.610141 8.217839 41 H 4.593547 10.782957 8.885381 6.287754 6.416937 42 H 11.050130 5.198662 2.576492 4.789630 6.248934 43 H 11.272756 4.796773 3.545928 4.768902 7.313932 36 37 38 39 40 36 H 0.000000 37 H 5.545748 0.000000 38 H 6.634021 2.243057 0.000000 39 H 8.333282 4.693602 2.450813 0.000000 40 H 6.514188 6.336645 4.950915 4.297953 0.000000 41 H 4.097719 4.789947 4.289929 4.949505 2.475368 42 H 2.495268 7.476722 8.882250 10.717168 8.887292 43 H 3.194466 6.906371 8.551404 10.578067 9.394677 41 42 43 41 H 0.000000 42 H 6.536288 0.000000 43 H 7.010265 1.774698 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): 0.3202109 0.0637646 0.0616383 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 2859.4091038488 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000012 0.000003 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 3270 2668. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3187. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3104 2921. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000000968 0.000000060 -0.000000450 2 9 0.000000578 0.000001886 -0.000000471 3 9 0.000001148 -0.000000186 0.000000740 4 8 -0.000000431 0.000000018 -0.000000354 5 1 -0.000000425 0.000000012 -0.000000153 6 7 0.000000891 -0.000000116 0.000000330 7 7 0.000000019 0.000000016 0.000000079 8 7 0.000000478 -0.000000446 0.000000324 9 7 -0.000000324 -0.000000217 -0.000000073 10 7 -0.000000602 -0.000000644 -0.000000271 11 6 0.000000249 -0.000000015 0.000000210 12 6 0.000000959 -0.000000500 0.000000790 13 6 0.000000193 -0.000000556 0.000000345 14 6 -0.000000004 -0.000000377 0.000000189 15 6 0.000000641 0.000000602 -0.000000048 16 6 0.000000334 0.000000866 -0.000000126 17 6 0.000000665 0.000001372 -0.000000119 18 6 0.000001340 0.000001128 0.000000031 19 6 0.000001698 0.000000999 0.000000400 20 6 0.000001184 0.000000188 0.000000417 21 6 0.000000189 -0.000000224 0.000000202 22 6 -0.000000372 -0.000000169 -0.000000100 23 6 -0.000001058 0.000000076 -0.000000613 24 6 -0.000000778 -0.000000126 -0.000000308 25 6 -0.000000704 -0.000000165 -0.000000238 26 6 -0.000001125 -0.000000120 -0.000000514 27 6 -0.000001113 -0.000000015 -0.000000354 28 6 -0.000000717 -0.000000418 -0.000000109 29 6 -0.000000341 -0.000000519 0.000000238 30 6 -0.000000282 -0.000000512 0.000000015 31 6 -0.000000677 -0.000000502 -0.000000103 32 1 0.000000164 0.000000343 -0.000000071 33 1 0.000001274 -0.000000651 0.000000861 34 1 -0.000000104 0.000000902 -0.000000426 35 1 0.000001477 0.000001621 0.000000059 36 1 0.000000371 -0.000000553 0.000000411 37 1 -0.000001557 0.000000136 -0.000000812 38 1 -0.000001536 -0.000000008 -0.000000746 39 1 -0.000001488 -0.000000132 -0.000000683 40 1 0.000000120 -0.000000681 0.000000306 41 1 0.000000115 -0.000000475 0.000000217 42 1 0.000000601 -0.000000838 0.000000630 43 1 -0.000000079 -0.000001055 0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001886 RMS 0.000000654 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 0.000000084 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 106 109 111 116 117 118 124 152 DE= 1.68D-11 DEPred=-8.15D-12 R=-2.07D+00 Trust test=-2.07D+00 RLast= 6.02D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00049 0.00189 0.00283 0.00367 0.00662 Eigenvalues --- 0.01029 0.01271 0.01479 0.01614 0.01815 Eigenvalues --- 0.01845 0.01901 0.01942 0.02011 0.02042 Eigenvalues --- 0.02124 0.02167 0.02178 0.02198 0.02210 Eigenvalues --- 0.02219 0.02234 0.02273 0.02305 0.02412 Eigenvalues --- 0.02494 0.02528 0.02552 0.02688 0.02804 Eigenvalues --- 0.02993 0.03235 0.03652 0.03809 0.05466 Eigenvalues --- 0.05583 0.05661 0.06144 0.06744 0.07059 Eigenvalues --- 0.07590 0.07915 0.09188 0.09838 0.12157 Eigenvalues --- 0.13037 0.13681 0.15232 0.15758 0.15875 Eigenvalues --- 0.15943 0.15961 0.16002 0.16016 0.16129 Eigenvalues --- 0.16331 0.17366 0.18385 0.20650 0.21078 Eigenvalues --- 0.22005 0.22149 0.22627 0.22945 0.23879 Eigenvalues --- 0.23949 0.24222 0.24405 0.24503 0.24990 Eigenvalues --- 0.25114 0.25612 0.25732 0.26905 0.28209 Eigenvalues --- 0.28879 0.29728 0.30444 0.31689 0.32056 Eigenvalues --- 0.33101 0.33475 0.34388 0.34953 0.35163 Eigenvalues --- 0.35198 0.35344 0.35408 0.35447 0.35482 Eigenvalues --- 0.35549 0.35576 0.35736 0.35933 0.35998 Eigenvalues --- 0.36032 0.36187 0.36416 0.40542 0.42128 Eigenvalues --- 0.42734 0.42778 0.45638 0.46090 0.46806 Eigenvalues --- 0.46932 0.47435 0.48338 0.49309 0.50772 Eigenvalues --- 0.51171 0.51435 0.51546 0.52790 0.53417 Eigenvalues --- 0.55606 0.56559 0.57485 0.60236 0.62453 Eigenvalues --- 0.64784 0.68207 1.31653 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-1.69945050D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.02252 1.02252 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001243 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 -0.00000 0.00000 0.00000 3.29531 R2 3.24083 -0.00000 -0.00000 -0.00000 -0.00000 3.24083 R3 2.54101 0.00000 0.00000 0.00000 0.00000 2.54102 R4 2.55794 -0.00000 -0.00000 -0.00000 -0.00000 2.55794 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60610 0.00000 -0.00000 0.00000 0.00000 2.60610 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49690 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 -0.00000 -0.00000 2.49263 R11 2.53144 -0.00000 -0.00000 -0.00000 -0.00000 2.53144 R12 2.74701 -0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 0.00000 -0.00000 0.00000 0.00000 2.45495 R14 2.60338 0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 0.00000 -0.00000 2.18740 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 0.00000 -0.00000 0.00000 0.00000 2.05061 R20 2.06492 0.00000 0.00000 -0.00000 0.00000 2.06492 R21 2.96306 -0.00000 0.00000 -0.00000 -0.00000 2.96306 R22 2.77293 0.00000 -0.00000 0.00000 -0.00000 2.77293 R23 2.79377 0.00000 -0.00000 0.00000 0.00000 2.79377 R24 2.77556 -0.00000 -0.00000 0.00000 -0.00000 2.77556 R25 2.98648 0.00000 0.00000 0.00000 0.00000 2.98648 R26 2.54024 0.00000 0.00000 -0.00000 -0.00000 2.54024 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73281 0.00000 -0.00000 0.00000 0.00000 2.73281 R29 2.54925 0.00000 0.00000 -0.00000 0.00000 2.54925 R30 2.05726 0.00000 0.00000 -0.00000 0.00000 2.05726 R31 2.51985 -0.00000 0.00000 -0.00000 0.00000 2.51985 R32 2.79168 0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 -0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 0.00000 -0.00000 0.00000 2.04781 R41 2.64280 -0.00000 -0.00000 0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 -0.00000 0.00000 0.00000 2.04793 R43 2.64082 -0.00000 -0.00000 0.00000 0.00000 2.64082 R44 2.70927 -0.00000 -0.00000 0.00000 0.00000 2.70927 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 -0.00000 0.00000 2.04566 A1 1.55364 -0.00000 -0.00000 0.00000 0.00000 1.55364 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 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D55 -2.52080 0.00000 -0.00001 0.00001 0.00000 -2.52080 D56 0.49079 -0.00000 -0.00001 0.00001 0.00000 0.49079 D57 1.19139 0.00000 -0.00001 0.00001 0.00000 1.19139 D58 -2.08021 -0.00000 -0.00001 0.00001 0.00000 -2.08021 D59 -0.21487 0.00000 -0.00000 0.00000 0.00000 -0.21487 D60 -2.56671 0.00000 -0.00000 0.00000 -0.00000 -2.56671 D61 2.31336 0.00000 0.00000 -0.00000 -0.00000 2.31335 D62 -0.03848 0.00000 0.00000 -0.00000 -0.00000 -0.03848 D63 3.13313 -0.00000 -0.00000 0.00000 -0.00000 3.13313 D64 -0.20400 0.00000 -0.00000 0.00000 0.00000 -0.20400 D65 -0.02304 0.00000 0.00000 0.00000 0.00000 -0.02304 D66 2.92301 0.00000 0.00000 0.00000 0.00000 2.92301 D67 -2.84900 -0.00000 -0.00000 0.00001 0.00000 -2.84900 D68 0.46869 -0.00000 -0.00001 0.00001 0.00000 0.46869 D69 0.48420 -0.00000 -0.00000 0.00000 -0.00000 0.48420 D70 -2.48129 -0.00000 -0.00001 0.00000 -0.00000 -2.48129 D71 -0.25703 0.00000 0.00000 -0.00000 0.00000 -0.25703 D72 2.69608 0.00000 0.00000 -0.00000 0.00000 2.69608 D73 2.76701 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0.00000 0.00000 0.00010 D92 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D93 -3.14143 -0.00000 -0.00000 0.00000 0.00000 -3.14143 D94 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D95 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D96 -3.14151 0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00023 0.00000 0.00000 -0.00000 -0.00000 -0.00023 D98 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14121 0.00000 -0.00000 -0.00000 -0.00000 3.14121 D100 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D101 0.00012 -0.00000 -0.00000 0.00000 0.00000 0.00012 D102 -3.14127 -0.00000 -0.00000 0.00000 0.00000 -3.14127 D103 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D104 0.00020 -0.00000 -0.00000 0.00000 0.00000 0.00020 D105 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 -0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.903372D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732969 5.276228 7.319058 2 9 0 -1.124220 7.878381 3.771776 3 9 0 3.834125 9.718477 3.960896 4 8 0 3.139147 5.677431 4.877613 5 1 0 3.376340 5.429708 3.957948 6 7 0 5.318635 7.406518 0.969555 7 7 0 4.495119 6.001970 2.519054 8 7 0 4.997064 7.113107 3.110138 9 7 0 2.016957 7.547550 8.471803 10 7 0 -0.448084 9.374165 15.437745 11 6 0 4.708293 6.228153 1.237150 12 6 0 5.478263 7.936434 2.169365 13 6 0 4.934057 7.260108 4.554968 14 6 0 3.530424 6.987313 5.059258 15 6 0 2.380799 8.044515 4.920484 16 6 0 1.044584 7.520257 4.566434 17 6 0 0.090847 8.347808 4.105433 18 6 0 0.283439 9.778342 4.193778 19 6 0 1.558905 10.217519 4.182565 20 6 0 2.589577 9.395873 4.384290 21 6 0 3.039569 7.615164 6.291351 22 6 0 2.290470 6.927921 7.363236 23 6 0 1.089988 5.482145 8.895542 24 6 0 1.333187 6.743679 9.357339 25 6 0 0.942601 7.293545 10.668630 26 6 0 0.246604 6.522448 11.606404 27 6 0 -0.113200 7.052130 12.832584 28 6 0 0.221125 8.374170 13.142855 29 6 0 0.916139 9.154754 12.215201 30 6 0 1.270814 8.614315 10.991128 31 6 0 -0.149240 8.927514 14.412534 32 1 0 4.413458 5.518991 0.476997 33 1 0 5.925077 8.892333 2.399091 34 1 0 0.837688 6.466671 4.694697 35 1 0 -0.579363 10.398564 4.430569 36 1 0 3.646615 8.420334 6.691217 37 1 0 0.580405 4.667299 9.387216 38 1 0 -0.020331 5.496214 11.383042 39 1 0 -0.652166 6.446685 13.551883 40 1 0 1.175082 10.179312 12.455953 41 1 0 1.809112 9.212583 10.267143 42 1 0 5.278717 8.256731 4.810839 43 1 0 5.595408 6.522640 5.016238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245755 0.000000 3 F 5.951948 5.292155 0.000000 4 O 2.845866 4.923754 4.201597 0.000000 5 H 3.744500 5.126958 4.313133 0.981535 0.000000 6 N 7.596797 7.041695 4.061656 4.797168 4.075632 7 N 5.585357 6.055345 4.040823 2.739851 1.910384 8 N 5.634132 6.204315 2.977276 2.938875 2.485832 9 N 2.562884 5.662746 5.325721 4.204148 5.167985 10 N 9.352174 11.780890 12.254547 11.749488 12.726771 11 C 6.837274 6.570067 4.512796 4.002309 3.132787 12 C 6.900961 6.794400 3.014707 4.231923 3.728376 13 C 4.671503 6.139900 2.757961 2.414679 2.476547 14 C 3.356389 4.910939 2.959373 1.379089 1.913834 15 C 3.719711 3.692193 2.415598 2.485964 2.958849 16 C 3.617524 2.337402 3.602830 2.807139 3.190256 17 C 4.739046 1.344648 3.988953 4.125446 4.396762 18 C 5.668998 2.401966 3.558818 5.043825 5.341560 19 C 5.855275 3.583221 2.339830 4.857227 5.126076 20 C 5.130118 4.058354 1.353601 3.791069 4.065861 21 C 2.869496 4.873878 3.238250 2.400704 3.214716 22 C 1.743802 5.045995 4.663260 2.909003 3.875531 23 C 1.714972 6.074343 7.058862 4.514526 5.441506 24 C 2.543192 6.206845 6.650241 4.946344 5.920677 25 C 3.989221 7.223599 7.696421 6.400978 7.377684 26 C 4.705708 8.068402 9.029878 7.372754 8.335959 27 C 6.079567 9.154403 10.069638 8.703397 9.673071 28 C 6.767534 9.480131 9.958378 9.170686 10.148288 29 C 6.299395 8.779728 8.773025 8.418654 9.386734 30 C 4.984025 7.641782 7.563986 7.034986 8.002536 31 C 8.197073 10.736713 11.212919 10.596757 11.574227 32 H 7.352398 6.862082 5.487155 4.584146 3.633264 33 H 7.406488 7.252927 2.737487 4.923421 4.573387 34 H 3.017607 2.587236 4.482337 2.439891 2.839515 35 H 6.318906 2.661241 4.490209 6.026297 6.368711 36 H 3.733848 5.619406 3.029024 3.327192 4.060499 37 H 2.444684 6.689542 8.096051 5.282428 6.154305 38 H 4.431526 8.051377 9.368702 7.234345 8.165404 39 H 6.775466 9.895609 11.082349 9.497830 10.454984 40 H 7.123142 9.273403 8.913409 9.030820 9.981000 41 H 4.918525 7.250816 6.642692 6.581287 7.521456 42 H 5.267531 6.497722 2.223950 3.351866 3.512623 43 H 4.666364 6.967074 3.798584 2.601311 2.690492 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184397 1.354974 0.000000 9 N 8.197847 6.630635 6.149571 0.000000 10 N 15.698892 14.237258 13.664988 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830983 15.431866 12 C 1.321300 2.197955 1.339580 7.200875 14.602691 13 C 3.608950 2.433212 1.453655 4.892208 12.323616 14 C 4.483202 2.890359 2.442525 3.774905 11.368314 15 C 4.964650 3.795946 3.315073 3.604334 10.971934 16 C 5.587306 4.289890 4.231863 4.024694 11.128811 17 C 6.168429 5.236140 5.156167 4.838956 11.391451 18 C 6.432290 5.899486 5.522319 5.126697 11.274985 19 C 5.688649 5.399952 4.754830 5.073077 11.463784 20 C 4.802677 4.316107 3.553938 4.522384 11.463277 21 C 5.793029 4.353302 3.768814 2.409290 9.945569 22 C 7.090698 5.402218 5.044679 1.299104 8.870258 23 C 9.187270 7.247395 7.169113 2.303199 7.766203 24 C 9.310106 7.570343 7.251758 1.377652 6.860300 25 C 10.641169 8.983548 8.579162 2.458619 5.385856 26 C 11.817345 10.044935 9.752040 3.743088 4.826391 27 C 13.052274 11.344969 10.983827 4.878464 3.505832 28 C 13.232920 11.694422 11.182812 5.072183 2.591207 29 C 12.202575 10.805758 10.184519 4.219944 3.506286 30 C 10.875456 9.433797 8.845822 2.835792 4.827462 31 C 14.591942 13.098998 12.550724 6.472171 1.157524 32 H 2.150516 2.099985 3.132928 8.589249 16.196325 33 H 2.149184 3.226976 2.128954 7.345725 14.520876 34 H 5.902447 4.280908 4.497679 4.101891 11.203563 35 H 7.464404 6.980996 6.605626 5.585762 11.055522 36 H 6.046560 4.896467 4.044340 2.566714 9.704540 37 H 10.040476 8.017355 8.055468 3.346268 7.734421 38 H 11.857256 9.960691 9.809665 4.102906 5.626908 39 H 13.960183 12.182595 11.890667 5.843230 3.488304 40 H 12.521771 11.278953 10.552412 4.848543 3.489128 41 H 10.100681 8.806563 8.111323 2.457393 5.644127 42 H 3.934452 3.309116 2.068717 4.954258 12.123367 43 H 4.151324 2.778068 2.083239 5.079044 12.379935 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538637 0.000000 14 C 4.070898 3.611979 1.516217 0.000000 15 C 4.720523 4.144228 2.695927 1.567983 0.000000 16 C 5.116290 5.057337 3.898180 2.589653 1.478400 17 C 5.834448 5.739498 4.984160 3.819871 2.449525 18 C 6.397251 5.871718 5.300963 4.368273 2.816590 19 C 5.874449 4.961622 4.502956 3.884547 2.437618 20 C 4.942459 3.921781 3.176037 2.672440 1.468762 21 C 5.500307 4.800126 2.594258 1.467374 1.580379 22 C 6.623026 6.177008 3.871082 2.617122 2.687374 23 C 8.502918 8.397735 6.064537 4.789398 4.902349 24 C 8.808778 8.382798 6.024594 4.833292 4.740818 25 C 10.211185 9.655208 7.301350 6.185115 5.972734 26 C 11.292241 10.882432 8.499360 7.339257 7.181435 27 C 12.584904 12.072725 9.697267 8.585149 8.355010 28 C 12.902940 12.175656 9.859243 8.844171 8.507658 29 C 11.977604 11.100275 8.855084 7.920845 7.522683 30 C 10.613675 9.797227 7.528438 6.552866 6.197537 31 C 14.299403 13.510968 11.215693 10.236605 9.863053 32 H 1.080589 3.137189 4.464567 4.892120 5.500413 33 H 3.150956 1.079889 2.879945 4.054622 4.431492 34 H 5.195489 5.483835 4.174843 2.766731 2.218505 35 H 7.453157 6.918812 6.345328 5.377939 3.813676 36 H 5.973246 4.902678 2.750853 2.174934 2.208852 37 H 9.268187 9.315237 7.001970 5.728551 5.882067 38 H 11.217608 11.003684 8.618578 7.404153 7.350097 39 H 13.432606 13.013963 10.621301 9.482142 9.287249 40 H 12.407931 11.373731 9.223731 8.393305 7.924292 41 H 9.942477 8.981383 6.797528 5.919190 5.502543 42 H 4.148706 2.668295 1.085134 2.174778 2.907745 43 H 3.892968 3.180759 1.092710 2.117058 3.557947 16 17 18 19 20 16 C 0.000000 17 C 1.344238 0.000000 18 C 2.411879 1.446141 0.000000 19 C 2.772563 2.378437 1.349006 0.000000 20 C 2.436824 2.723940 2.345388 1.333446 0.000000 21 C 2.638998 3.742989 4.083553 3.662185 2.647697 22 C 3.118524 4.179438 4.711532 4.633931 3.879997 23 C 4.785095 5.670578 6.419846 6.697448 6.157713 24 C 4.862010 5.630201 6.080586 6.236730 5.774415 25 C 6.107257 6.701680 6.966521 7.141323 6.828268 26 C 7.154969 7.721449 8.096248 8.395777 8.118191 27 C 8.359954 8.825167 9.067443 9.361541 9.174519 28 C 8.658074 9.038399 9.058784 9.245236 9.130493 29 C 7.822513 8.191496 8.070465 8.128090 8.011348 30 C 6.521107 6.991147 6.966623 7.000699 6.782350 31 C 10.017548 10.326182 10.263241 10.451514 10.406064 32 H 5.663733 6.312901 7.000970 6.629923 5.798595 33 H 5.513545 6.102978 5.986150 4.899016 3.914094 34 H 1.081342 2.108004 3.394890 3.853738 3.427199 35 H 3.307615 2.181856 1.088657 2.160202 3.324110 36 H 3.477845 4.397161 4.403674 3.725821 2.718625 37 H 5.620923 6.456241 7.292651 7.671428 7.171155 38 H 7.190058 7.817131 8.373435 8.753947 8.426238 39 H 9.207052 9.664458 9.977446 10.338866 10.161268 40 H 8.326590 8.617491 8.319816 8.282374 8.232030 41 H 5.995544 6.454993 6.287569 6.172082 5.937229 42 H 4.304649 5.236399 5.258218 4.251637 2.951451 43 H 4.680552 5.870349 6.284350 5.535386 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864287 3.588323 2.539042 1.474583 0.000000 26 C 6.102825 4.727184 3.023624 2.507569 1.399437 27 C 7.283178 5.975518 4.405997 3.776837 2.419854 28 C 7.447337 6.306966 5.211372 4.269111 2.794649 29 C 6.478525 5.512634 4.953626 3.762258 2.420057 30 C 5.120030 4.128586 3.772886 2.484439 1.398628 31 C 8.822947 7.722899 6.621439 5.702782 4.228332 32 H 6.331526 7.342510 9.050896 9.478840 10.911704 33 H 5.010689 6.458485 8.786999 8.609262 9.786034 34 H 2.952393 3.073179 4.322042 4.697072 6.031799 35 H 4.930162 5.374183 6.847912 6.425660 7.132386 36 H 1.084756 2.125567 4.475304 3.907855 4.939752 37 H 4.931712 3.482992 1.079533 2.208829 2.944551 38 H 6.307001 4.852672 2.724089 2.737088 2.160561 39 H 8.228583 6.869501 5.064282 4.650164 3.402000 40 H 6.932062 6.144216 5.894671 4.629252 3.402384 41 H 4.457881 3.726133 4.039134 2.673899 2.143534 42 H 2.759946 4.148504 6.475228 6.207028 7.351417 43 H 3.058077 4.073729 6.035764 6.087737 7.361551 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421101 1.397462 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452470 1.433683 2.452539 3.717616 32 H 11.926161 13.247704 13.643741 12.776362 11.401938 33 H 11.074116 12.194462 12.175058 11.023354 9.775610 34 H 6.937160 8.214143 8.682746 7.986859 6.666710 35 H 8.197506 9.055925 8.980138 8.023969 7.046108 36 H 6.270655 7.329705 7.304775 6.205583 4.916430 37 H 2.911666 4.247242 5.289120 5.314835 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403056 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631894 9.740237 9.747590 8.640781 7.374762 43 H 8.487638 9.693494 9.917307 8.980459 7.666585 31 32 33 34 35 31 C 0.000000 32 H 15.054416 0.000000 33 H 13.461850 4.166399 0.000000 34 H 10.073040 5.610100 6.085653 0.000000 35 H 10.098942 8.023044 6.978780 4.187790 0.000000 36 H 8.618845 6.900897 4.882266 3.961435 5.184864 37 H 6.628396 9.737026 9.759628 5.032263 7.665561 38 H 4.579111 11.772885 11.295702 6.812631 8.525400 39 H 2.673606 14.052537 13.176726 8.981637 9.940876 40 H 2.673769 13.255227 11.196394 8.610147 8.217842 41 H 4.593547 10.782959 8.885380 6.287754 6.416928 42 H 11.050123 5.198662 2.576490 4.789628 6.248932 43 H 11.272745 4.796773 3.545926 4.768902 7.313932 36 37 38 39 40 36 H 0.000000 37 H 5.545749 0.000000 38 H 6.634018 2.243057 0.000000 39 H 8.333279 4.693601 2.450812 0.000000 40 H 6.514188 6.336645 4.950915 4.297953 0.000000 41 H 4.097722 4.789948 4.289929 4.949505 2.475368 42 H 2.495264 7.476723 8.882241 10.717158 8.887288 43 H 3.194463 6.906374 8.551390 10.578052 9.394673 41 42 43 41 H 0.000000 42 H 6.536288 0.000000 43 H 7.010267 1.774698 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): 0.3202106 0.0637646 0.0616383 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 2859.4089405664 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000023 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2097. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3426 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 184. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1676 193. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 A.U. after 4 cycles NFock= 4 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 -0.000000906 0.000000036 -0.000000573 2 9 0.000000891 0.000002080 -0.000000374 3 9 0.000001658 0.000000017 0.000000566 4 8 -0.000000312 0.000000088 -0.000000129 5 1 -0.000000377 0.000000030 -0.000000348 6 7 0.000000843 -0.000000123 0.000000777 7 7 0.000000056 -0.000000223 0.000000204 8 7 0.000000329 -0.000000498 0.000000660 9 7 -0.000000255 -0.000000228 -0.000000086 10 7 -0.000000650 -0.000000600 -0.000000092 11 6 0.000000480 0.000000407 0.000000028 12 6 0.000000996 -0.000000553 -0.000000033 13 6 0.000000335 -0.000000660 0.000000240 14 6 -0.000000148 -0.000000499 0.000000208 15 6 0.000000591 0.000000401 0.000000211 16 6 0.000000375 0.000000838 -0.000000212 17 6 0.000000522 0.000001269 -0.000000280 18 6 0.000001449 0.000001374 0.000000080 19 6 0.000001339 0.000000768 0.000000428 20 6 0.000000727 0.000000160 0.000000547 21 6 0.000000062 -0.000000106 -0.000000083 22 6 -0.000000402 -0.000000187 0.000000044 23 6 -0.000001121 -0.000000017 -0.000000616 24 6 -0.000000745 -0.000000075 -0.000000297 25 6 -0.000000689 -0.000000285 -0.000000274 26 6 -0.000001244 -0.000000081 -0.000000440 27 6 -0.000001124 -0.000000152 -0.000000465 28 6 -0.000000698 -0.000000316 -0.000000027 29 6 -0.000000301 -0.000000658 0.000000140 30 6 -0.000000175 -0.000000298 0.000000137 31 6 -0.000000627 -0.000000551 -0.000000302 32 1 0.000000145 0.000000299 0.000000009 33 1 0.000001241 -0.000000672 0.000000872 34 1 -0.000000118 0.000001028 -0.000000404 35 1 0.000001546 0.000001488 0.000000075 36 1 0.000000305 -0.000000545 0.000000493 37 1 -0.000001574 0.000000199 -0.000000783 38 1 -0.000001556 0.000000032 -0.000000767 39 1 -0.000001514 -0.000000095 -0.000000655 40 1 0.000000125 -0.000000656 0.000000346 41 1 0.000000102 -0.000000536 0.000000200 42 1 0.000000605 -0.000000846 0.000000624 43 1 -0.000000187 -0.000001055 0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002080 RMS 0.000000663 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 0.000000073 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 106 109 111 116 117 118 124 153 DE= -6.37D-12 DEPred=-1.90D-12 R= 3.34D+00 Trust test= 3.34D+00 RLast= 4.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00061 0.00222 0.00323 0.00350 0.00663 Eigenvalues --- 0.01013 0.01256 0.01451 0.01642 0.01824 Eigenvalues --- 0.01848 0.01905 0.01938 0.02016 0.02044 Eigenvalues --- 0.02123 0.02169 0.02176 0.02193 0.02210 Eigenvalues --- 0.02222 0.02234 0.02294 0.02306 0.02409 Eigenvalues --- 0.02473 0.02534 0.02547 0.02679 0.02807 Eigenvalues --- 0.02980 0.03309 0.03725 0.03939 0.05503 Eigenvalues --- 0.05617 0.05707 0.06208 0.06713 0.07087 Eigenvalues --- 0.07234 0.07900 0.09176 0.09691 0.12004 Eigenvalues --- 0.13052 0.13783 0.14863 0.15733 0.15853 Eigenvalues --- 0.15937 0.15953 0.16001 0.16014 0.16077 Eigenvalues --- 0.16321 0.17392 0.18317 0.20475 0.20943 Eigenvalues --- 0.21927 0.22143 0.22619 0.22839 0.23770 Eigenvalues --- 0.23925 0.24230 0.24330 0.24448 0.24990 Eigenvalues --- 0.25036 0.25666 0.25763 0.26590 0.28183 Eigenvalues --- 0.28801 0.29597 0.30485 0.31619 0.32011 Eigenvalues --- 0.32860 0.33568 0.34364 0.34958 0.35130 Eigenvalues --- 0.35173 0.35347 0.35388 0.35417 0.35479 Eigenvalues --- 0.35524 0.35580 0.35739 0.35920 0.35998 Eigenvalues --- 0.36036 0.36142 0.36357 0.40646 0.42117 Eigenvalues --- 0.42641 0.42777 0.43423 0.46066 0.46692 Eigenvalues --- 0.46797 0.47203 0.48262 0.49222 0.50220 Eigenvalues --- 0.50869 0.51116 0.51420 0.52624 0.53344 Eigenvalues --- 0.55288 0.55702 0.56972 0.60002 0.60686 Eigenvalues --- 0.64779 0.66409 1.25783 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-5.27660023D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.97259 0.02741 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002234 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 -0.00000 -0.00000 -0.00000 3.29531 R2 3.24083 0.00000 0.00000 0.00000 0.00000 3.24083 R3 2.54102 -0.00000 -0.00000 -0.00000 -0.00000 2.54101 R4 2.55794 0.00000 0.00000 0.00000 0.00000 2.55794 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60610 -0.00000 -0.00000 -0.00000 -0.00000 2.60610 R7 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R8 2.49690 -0.00000 -0.00000 -0.00000 -0.00000 2.49689 R9 2.56053 -0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53144 0.00000 0.00000 0.00000 0.00000 2.53144 R12 2.74701 -0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 -0.00000 -0.00000 -0.00000 2.45495 R14 2.60338 -0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 -0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 0.00000 0.00000 2.04069 R18 2.86523 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05061 0.00000 -0.00000 -0.00000 -0.00000 2.05061 R20 2.06492 -0.00000 -0.00000 0.00000 0.00000 2.06492 R21 2.96306 0.00000 0.00000 0.00000 0.00000 2.96306 R22 2.77293 0.00000 0.00000 -0.00000 -0.00000 2.77293 R23 2.79377 -0.00000 -0.00000 -0.00000 -0.00000 2.79377 R24 2.77556 0.00000 0.00000 -0.00000 -0.00000 2.77556 R25 2.98648 -0.00000 -0.00000 -0.00000 -0.00000 2.98648 R26 2.54024 0.00000 0.00000 0.00000 0.00000 2.54024 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73281 -0.00000 -0.00000 -0.00000 -0.00000 2.73281 R29 2.54925 -0.00000 -0.00000 0.00000 0.00000 2.54925 R30 2.05726 -0.00000 -0.00000 -0.00000 -0.00000 2.05726 R31 2.51985 0.00000 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1.86980 A3 1.79678 0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79616 -0.00000 -0.00000 -0.00000 -0.00000 1.79616 A5 1.90786 -0.00000 -0.00000 -0.00000 -0.00000 1.90786 A6 2.09492 -0.00000 -0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 -0.00000 -0.00000 -0.00000 -0.00000 1.95486 A9 1.99789 0.00000 0.00000 0.00000 0.00000 1.99789 A10 2.15941 0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12589 -0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21201 -0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93105 -0.00000 -0.00000 -0.00000 -0.00000 1.93105 A16 1.88965 0.00000 0.00000 0.00000 0.00000 1.88965 A17 1.90190 0.00000 0.00000 0.00000 0.00000 1.90190 A18 1.96151 0.00000 0.00000 0.00000 0.00000 1.96151 A19 1.87389 -0.00000 -0.00000 -0.00000 -0.00000 1.87389 A20 1.90506 0.00000 0.00000 0.00000 0.00000 1.90506 A21 1.97114 -0.00000 -0.00000 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3.14156 A77 3.14184 0.00000 -0.00000 0.00000 0.00000 3.14184 D1 0.00921 0.00000 0.00000 -0.00000 -0.00000 0.00921 D2 3.12519 -0.00000 -0.00000 -0.00000 -0.00000 3.12518 D3 -0.00784 0.00000 0.00000 0.00000 0.00000 -0.00784 D4 3.14004 -0.00000 0.00000 -0.00000 -0.00000 3.14004 D5 -0.81323 0.00000 -0.00000 -0.00000 -0.00000 -0.81324 D6 1.73356 -0.00000 -0.00000 -0.00000 -0.00000 1.73356 D7 2.95456 -0.00000 -0.00000 -0.00000 -0.00000 2.95455 D8 -0.00820 -0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D9 3.13399 -0.00000 -0.00000 -0.00000 -0.00000 3.13399 D10 0.00769 -0.00000 -0.00000 -0.00000 -0.00000 0.00769 D11 -3.13187 0.00000 0.00000 0.00000 0.00000 -3.13187 D12 -0.00009 -0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D13 3.12650 -0.00000 -0.00000 -0.00000 -0.00000 3.12650 D14 0.00525 0.00000 0.00000 0.00000 0.00000 0.00525 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D17 3.13459 0.00000 0.00000 -0.00000 -0.00000 3.13459 D18 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0.00000 0.00000 -0.92350 D37 2.85981 0.00000 0.00000 0.00000 0.00000 2.85981 D38 1.55125 0.00000 0.00000 0.00001 0.00001 1.55126 D39 -0.03816 -0.00000 -0.00000 0.00000 0.00000 -0.03816 D40 -2.56369 -0.00000 -0.00000 0.00000 0.00000 -2.56369 D41 2.45035 -0.00000 -0.00000 -0.00000 -0.00000 2.45035 D42 -0.07518 -0.00000 -0.00000 0.00000 0.00000 -0.07518 D43 0.10051 0.00000 0.00000 0.00000 0.00000 0.10051 D44 2.67379 -0.00000 -0.00000 0.00000 0.00000 2.67379 D45 -2.36170 0.00000 0.00000 -0.00000 -0.00000 -2.36170 D46 0.21158 0.00000 -0.00000 -0.00000 -0.00000 0.21158 D47 -2.85276 0.00000 0.00000 0.00001 0.00001 -2.85276 D48 0.30327 0.00000 0.00000 0.00001 0.00001 0.30328 D49 -0.25742 0.00000 0.00000 0.00001 0.00001 -0.25741 D50 2.89861 0.00000 0.00000 0.00001 0.00001 2.89862 D51 2.32167 -0.00000 0.00000 0.00001 0.00001 2.32168 D52 -0.80548 0.00000 0.00000 0.00001 0.00001 -0.80547 D53 0.03072 -0.00000 -0.00000 -0.00001 -0.00001 0.03071 D54 3.04231 -0.00000 -0.00000 -0.00001 -0.00001 3.04230 D55 -2.52080 -0.00000 -0.00000 -0.00001 -0.00001 -2.52081 D56 0.49079 -0.00000 -0.00000 -0.00000 -0.00000 0.49078 D57 1.19139 0.00000 -0.00000 -0.00001 -0.00001 1.19138 D58 -2.08021 0.00000 -0.00000 -0.00001 -0.00001 -2.08021 D59 -0.21487 0.00000 -0.00000 -0.00000 -0.00000 -0.21488 D60 -2.56671 0.00000 0.00000 -0.00000 -0.00000 -2.56671 D61 2.31335 0.00000 0.00000 0.00000 0.00000 2.31336 D62 -0.03848 0.00000 0.00000 0.00000 0.00000 -0.03848 D63 3.13313 0.00000 0.00000 0.00000 0.00000 3.13313 D64 -0.20400 -0.00000 -0.00000 -0.00000 -0.00000 -0.20400 D65 -0.02304 0.00000 -0.00000 -0.00000 -0.00000 -0.02304 D66 2.92301 -0.00000 -0.00000 -0.00000 -0.00000 2.92301 D67 -2.84900 -0.00000 -0.00000 -0.00000 -0.00000 -2.84901 D68 0.46869 -0.00000 -0.00000 -0.00000 -0.00000 0.46869 D69 0.48420 -0.00000 0.00000 -0.00000 -0.00000 0.48420 D70 -2.48129 0.00000 0.00000 -0.00000 -0.00000 -2.48129 D71 -0.25703 0.00000 -0.00000 0.00000 0.00000 -0.25702 D72 2.69608 0.00000 -0.00000 0.00000 0.00000 2.69608 D73 2.76700 -0.00000 0.00000 0.00000 0.00000 2.76701 D74 -0.24009 -0.00000 0.00000 0.00000 0.00000 -0.24009 D75 -0.09116 0.00000 0.00000 0.00002 0.00002 -0.09113 D76 3.02334 0.00000 0.00000 0.00002 0.00002 3.02336 D77 1.24783 0.00000 0.00000 0.00002 0.00003 1.24785 D78 -1.92087 0.00000 0.00000 0.00002 0.00002 -1.92084 D79 -2.68776 0.00000 0.00000 0.00002 0.00002 -2.68773 D80 0.42674 0.00000 0.00000 0.00002 0.00002 0.42676 D81 0.00534 -0.00000 -0.00000 -0.00000 -0.00000 0.00534 D82 -3.13557 -0.00000 -0.00000 -0.00000 -0.00000 -3.13557 D83 3.13997 0.00000 -0.00000 -0.00000 -0.00000 3.13997 D84 -0.00094 -0.00000 -0.00000 -0.00000 -0.00000 -0.00094 D85 3.14119 -0.00000 -0.00000 -0.00001 -0.00001 3.14118 D86 -0.00041 0.00000 -0.00000 -0.00000 -0.00000 -0.00042 D87 -0.00111 -0.00000 -0.00000 -0.00001 -0.00001 -0.00112 D88 3.14047 0.00000 -0.00000 -0.00000 -0.00000 3.14046 D89 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D90 0.00024 0.00000 -0.00000 0.00000 0.00000 0.00024 D91 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D92 -3.14134 -0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D93 -3.14143 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D94 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D95 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D96 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D98 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D100 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D101 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D104 0.00020 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00022 0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.682222D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733012 5.276210 7.319075 2 9 0 -1.124214 7.878396 3.771801 3 9 0 3.834139 9.718475 3.960912 4 8 0 3.139148 5.677427 4.877610 5 1 0 3.376331 5.429708 3.957941 6 7 0 5.318608 7.406527 0.969543 7 7 0 4.495095 6.001976 2.519041 8 7 0 4.997055 7.113104 3.110127 9 7 0 2.016966 7.547544 8.471805 10 7 0 -0.448133 9.374182 15.437720 11 6 0 4.708257 6.228166 1.237136 12 6 0 5.478253 7.936433 2.169354 13 6 0 4.934062 7.260098 4.554958 14 6 0 3.530431 6.987307 5.059259 15 6 0 2.380809 8.044515 4.920496 16 6 0 1.044591 7.520263 4.566452 17 6 0 0.090856 8.347817 4.105452 18 6 0 0.283454 9.778350 4.193794 19 6 0 1.558921 10.217525 4.182580 20 6 0 2.589589 9.395873 4.384304 21 6 0 3.039586 7.615155 6.291356 22 6 0 2.290490 6.927911 7.363243 23 6 0 1.090024 5.482129 8.895556 24 6 0 1.333205 6.743670 9.357345 25 6 0 0.942606 7.293542 10.668629 26 6 0 0.246609 6.522445 11.606405 27 6 0 -0.113207 7.052132 12.832578 28 6 0 0.221102 8.374177 13.142842 29 6 0 0.916115 9.154761 12.215186 30 6 0 1.270804 8.614317 10.991120 31 6 0 -0.149278 8.927527 14.412514 32 1 0 4.413407 5.519011 0.476981 33 1 0 5.925078 8.892327 2.399082 34 1 0 0.837689 6.466678 4.694720 35 1 0 -0.579346 10.398575 4.430584 36 1 0 3.646637 8.420322 6.691222 37 1 0 0.580451 4.667280 9.387235 38 1 0 -0.020315 5.496207 11.383048 39 1 0 -0.652173 6.446688 13.551878 40 1 0 1.175045 10.179324 12.455933 41 1 0 1.809100 9.212585 10.267134 42 1 0 5.278729 8.256716 4.810833 43 1 0 5.595412 6.522622 5.016219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245786 0.000000 3 F 5.951950 5.292157 0.000000 4 O 2.845864 4.923752 4.201597 0.000000 5 H 3.744500 5.126951 4.313133 0.981535 0.000000 6 N 7.596795 7.041681 4.061655 4.797168 4.075631 7 N 5.585352 6.055328 4.040819 2.739849 1.910381 8 N 5.634128 6.204307 2.977275 2.938875 2.485831 9 N 2.562884 5.662730 5.325712 4.204149 5.167985 10 N 9.352174 11.780837 12.254530 11.749489 12.726772 11 C 6.837271 6.570047 4.512792 4.002307 3.132785 12 C 6.900959 6.794394 3.014708 4.231923 3.728376 13 C 4.671495 6.139897 2.757959 2.414678 2.476546 14 C 3.356387 4.910938 2.959372 1.379088 1.913834 15 C 3.719722 3.692192 2.415598 2.485965 2.958849 16 C 3.617544 2.337401 3.602832 2.807139 3.190254 17 C 4.739073 1.344647 3.988955 4.125444 4.396756 18 C 5.669027 2.401964 3.558818 5.043824 5.341554 19 C 5.855296 3.583222 2.339830 4.857228 5.126073 20 C 5.130129 4.058353 1.353602 3.791070 4.065859 21 C 2.869496 4.873878 3.238246 2.400705 3.214716 22 C 1.743802 5.045997 4.663256 2.909004 3.875531 23 C 1.714972 6.074357 7.058860 4.514525 5.441506 24 C 2.543193 6.206836 6.650235 4.946345 5.920678 25 C 3.989221 7.223575 7.696411 6.400979 7.377685 26 C 4.705709 8.068381 9.029869 7.372755 8.335960 27 C 6.079568 9.154372 10.069627 8.703399 9.673072 28 C 6.767535 9.480088 9.958364 9.170688 10.148289 29 C 6.299396 8.779681 8.773009 8.418656 9.386735 30 C 4.984026 7.641744 7.563973 7.034987 8.002536 31 C 8.197073 10.736664 11.212903 10.596759 11.574228 32 H 7.352395 6.862054 5.487150 4.584142 3.633260 33 H 7.406486 7.252926 2.737491 4.923422 4.573388 34 H 3.017624 2.587236 4.482340 2.439893 2.839517 35 H 6.318940 2.661236 4.490210 6.026298 6.368706 36 H 3.733844 5.619406 3.029019 3.327192 4.060500 37 H 2.444684 6.689563 8.096051 5.282428 6.154306 38 H 4.431527 8.051366 9.368696 7.234347 8.165405 39 H 6.775468 9.895581 11.082338 9.497832 10.454986 40 H 7.123142 9.273349 8.913391 9.030822 9.981001 41 H 4.918525 7.250775 6.642676 6.581287 7.521455 42 H 5.267523 6.497722 2.223948 3.351865 3.512622 43 H 4.666349 6.967071 3.798583 2.601307 2.690489 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197844 6.630634 6.149574 0.000000 10 N 15.698888 14.237259 13.664995 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830979 15.431861 12 C 1.321300 2.197955 1.339581 7.200877 14.602695 13 C 3.608950 2.433212 1.453655 4.892214 12.323631 14 C 4.483201 2.890356 2.442524 3.774906 11.368315 15 C 4.964647 3.795940 3.315072 3.604325 10.971915 16 C 5.587299 4.289880 4.231860 4.024678 11.128778 17 C 6.168415 5.236124 5.156159 4.838943 11.391410 18 C 6.432271 5.899468 5.522310 5.126689 11.274947 19 C 5.688634 5.399938 4.754823 5.073071 11.463754 20 C 4.802669 4.316098 3.553935 4.522375 11.463255 21 C 5.793026 4.353299 3.768813 2.409291 9.945569 22 C 7.090696 5.402215 5.044679 1.299104 8.870258 23 C 9.187268 7.247392 7.169111 2.303199 7.766203 24 C 9.310104 7.570341 7.251759 1.377652 6.860300 25 C 10.641167 8.983547 8.579165 2.458619 5.385855 26 C 11.817343 10.044934 9.752043 3.743088 4.826390 27 C 13.052272 11.344969 10.983831 4.878465 3.505831 28 C 13.232918 11.694422 11.182817 5.072183 2.591206 29 C 12.202572 10.805757 10.184525 4.219944 3.506286 30 C 10.875453 9.433796 8.845826 2.835791 4.827462 31 C 14.591939 13.098998 12.550730 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589242 16.196314 33 H 2.149183 3.226976 2.128954 7.345729 14.520884 34 H 5.902448 4.280905 4.497681 4.101870 11.203524 35 H 7.464383 6.980977 6.605617 5.585757 11.055480 36 H 6.046559 4.896466 4.044341 2.566718 9.704545 37 H 10.040475 8.017352 8.055466 3.346268 7.734421 38 H 11.857255 9.960690 9.809668 4.102906 5.626907 39 H 13.960182 12.182596 11.890671 5.843230 3.488302 40 H 12.521767 11.278953 10.552419 4.848543 3.489128 41 H 10.100678 8.806562 8.111327 2.457392 5.644127 42 H 3.934453 3.309116 2.068717 4.954264 12.123382 43 H 4.151324 2.778069 2.083239 5.079056 12.379964 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070895 3.611981 1.516217 0.000000 15 C 4.720517 4.144228 2.695928 1.567984 0.000000 16 C 5.116279 5.057336 3.898180 2.589653 1.478400 17 C 5.834428 5.739491 4.984158 3.819870 2.449525 18 C 6.397227 5.871708 5.300961 4.368273 2.816590 19 C 5.874431 4.961615 4.502956 3.884549 2.437620 20 C 4.942448 3.921779 3.176037 2.672441 1.468761 21 C 5.500303 4.800127 2.594259 1.467374 1.580378 22 C 6.623022 6.177009 3.871083 2.617121 2.687374 23 C 8.502915 8.397735 6.064535 4.789396 4.902351 24 C 8.808775 8.382800 6.024599 4.833291 4.740812 25 C 10.211181 9.655211 7.301357 6.185116 5.972724 26 C 11.292238 10.882435 8.499367 7.339258 7.181427 27 C 12.584900 12.072729 9.697276 8.585150 8.354998 28 C 12.902936 12.175660 9.859255 8.844172 8.507643 29 C 11.977599 11.100279 8.855097 7.920846 7.522665 30 C 10.613671 9.797230 7.528450 6.552866 6.197521 31 C 14.299398 13.510971 11.215707 10.236606 9.863035 32 H 1.080589 3.137188 4.464567 4.892117 5.500404 33 H 3.150956 1.079889 2.879946 4.054624 4.431496 34 H 5.195486 5.483839 4.174844 2.766731 2.218505 35 H 7.453132 6.918802 6.345328 5.377941 3.813677 36 H 5.973244 4.902679 2.750856 2.174935 2.208852 37 H 9.268185 9.315237 7.001966 5.728550 5.882071 38 H 11.217606 11.003687 8.618583 7.404153 7.350092 39 H 13.432603 13.013967 10.621310 9.482143 9.287238 40 H 12.407926 11.373736 9.223746 8.393307 7.924272 41 H 9.942471 8.981386 6.797540 5.919190 5.502525 42 H 4.148706 2.668296 1.085134 2.174779 2.907748 43 H 3.892970 3.180759 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344238 0.000000 18 C 2.411879 1.446141 0.000000 19 C 2.772565 2.378438 1.349006 0.000000 20 C 2.436824 2.723939 2.345387 1.333446 0.000000 21 C 2.638997 3.742990 4.083557 3.662189 2.647697 22 C 3.118523 4.179440 4.711539 4.633936 3.879997 23 C 4.785101 5.670590 6.419862 6.697460 6.157717 24 C 4.862000 5.630194 6.080585 6.236730 5.774411 25 C 6.107239 6.701662 6.966509 7.141313 6.828257 26 C 7.154952 7.721433 8.096238 8.395770 8.118182 27 C 8.359933 8.825144 9.067425 9.361527 9.174506 28 C 8.658046 9.038366 9.058755 9.245214 9.130475 29 C 7.822482 8.191459 8.070431 8.128064 8.011328 30 C 6.521080 6.991117 6.966597 7.000679 6.782333 31 C 10.017517 10.326144 10.263206 10.451487 10.406043 32 H 5.663718 6.312875 7.000941 6.629901 5.798581 33 H 5.513548 6.102977 5.986146 4.899014 3.914096 34 H 1.081342 2.108004 3.394889 3.853740 3.427200 35 H 3.307615 2.181855 1.088656 2.160202 3.324110 36 H 3.477844 4.397163 4.403679 3.725826 2.718625 37 H 5.620932 6.456259 7.292673 7.671444 7.171161 38 H 7.190049 7.817124 8.373434 8.753946 8.426234 39 H 9.207032 9.664437 9.977430 10.338854 10.161256 40 H 8.326555 8.617447 8.319774 8.282341 8.232006 41 H 5.995515 6.454959 6.287539 6.172057 5.937209 42 H 4.304650 5.236400 5.258220 4.251640 2.951454 43 H 4.680550 5.870346 6.284349 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365237 0.000000 25 C 4.864287 3.588322 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447337 6.306966 5.211373 4.269112 2.794650 29 C 6.478525 5.512633 4.953627 3.762258 2.420057 30 C 5.120029 4.128586 3.772886 2.484439 1.398628 31 C 8.822947 7.722898 6.621440 5.702782 4.228332 32 H 6.331521 7.342505 9.050891 9.478834 10.911696 33 H 5.010691 6.458487 8.786999 8.609265 9.786039 34 H 2.952389 3.073171 4.322040 4.697055 6.031775 35 H 4.930169 5.374194 6.847935 6.425664 7.132376 36 H 1.084756 2.125567 4.475302 3.907856 4.939755 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307002 4.852672 2.724091 2.737089 2.160561 39 H 8.228584 6.869501 5.064283 4.650165 3.402000 40 H 6.932062 6.144216 5.894671 4.629253 3.402384 41 H 4.457880 3.726131 4.039133 2.673899 2.143534 42 H 2.759947 4.148505 6.475225 6.207032 7.351425 43 H 3.058079 4.073731 6.035759 6.087745 7.361567 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433682 2.452539 3.717616 32 H 11.926154 13.247697 13.643732 12.776353 11.401929 33 H 11.074120 12.194468 12.175064 11.023361 9.775616 34 H 6.937137 8.214115 8.682712 7.986824 6.666678 35 H 8.197499 9.055908 8.980108 8.023934 7.046082 36 H 6.270657 7.329708 7.304780 6.205589 4.916435 37 H 2.911666 4.247243 5.289121 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144392 1.083716 2.155258 3.402930 3.867032 40 H 3.867357 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631902 9.740246 9.747603 8.640795 7.374774 43 H 8.487652 9.693512 9.917331 8.980485 7.666607 31 32 33 34 35 31 C 0.000000 32 H 15.054406 0.000000 33 H 13.461857 4.166399 0.000000 34 H 10.073003 5.610094 6.085660 0.000000 35 H 10.098904 8.023011 6.978776 4.187788 0.000000 36 H 8.618850 6.900894 4.882269 3.961431 5.184873 37 H 6.628396 9.737023 9.759628 5.032266 7.665590 38 H 4.579111 11.772880 11.295706 6.812614 8.525402 39 H 2.673605 14.052530 13.176731 8.981611 9.940862 40 H 2.673769 13.255217 11.196402 8.610108 8.217797 41 H 4.593547 10.782949 8.885386 6.287721 6.416897 42 H 11.050137 5.198661 2.576492 4.789630 6.248936 43 H 11.272772 4.796775 3.545925 4.768901 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545746 0.000000 38 H 6.634019 2.243058 0.000000 39 H 8.333282 4.693603 2.450813 0.000000 40 H 6.514195 6.336645 4.950915 4.297953 0.000000 41 H 4.097727 4.789947 4.289929 4.949505 2.475368 42 H 2.495267 7.476719 8.882246 10.717167 8.887305 43 H 3.194468 6.906367 8.551399 10.578070 9.394703 41 42 43 41 H 0.000000 42 H 6.536301 0.000000 43 H 7.010290 1.774698 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): 0.3202115 0.0637647 0.0616383 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 2859.4094914748 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000024 -0.000009 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 31. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 907 272. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 31. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 1149 254. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000001084 0.000000207 -0.000000513 2 9 0.000000449 0.000001839 -0.000000537 3 9 0.000001092 -0.000000169 0.000000777 4 8 -0.000000488 -0.000000031 -0.000000215 5 1 -0.000000417 0.000000111 -0.000000128 6 7 0.000000979 -0.000000125 0.000000286 7 7 0.000000084 -0.000000092 0.000000017 8 7 0.000000468 -0.000000311 0.000000163 9 7 -0.000000203 -0.000000209 0.000000007 10 7 -0.000000665 -0.000000545 0.000000036 11 6 0.000000269 -0.000000151 0.000000213 12 6 0.000000827 -0.000000348 0.000000949 13 6 0.000000172 -0.000000665 0.000000476 14 6 0.000000108 -0.000000002 0.000000063 15 6 0.000000392 0.000000145 0.000000085 16 6 0.000000397 0.000000927 -0.000000154 17 6 0.000000930 0.000001368 -0.000000136 18 6 0.000001130 0.000001251 0.000000121 19 6 0.000001573 0.000000804 0.000000368 20 6 0.000001523 0.000000332 0.000000348 21 6 0.000000116 -0.000000330 0.000000229 22 6 -0.000000267 -0.000000151 -0.000000254 23 6 -0.000001190 0.000000061 -0.000000549 24 6 -0.000000788 -0.000000200 -0.000000229 25 6 -0.000000750 -0.000000197 -0.000000224 26 6 -0.000001163 -0.000000138 -0.000000569 27 6 -0.000001203 -0.000000378 -0.000000523 28 6 -0.000000667 -0.000000478 -0.000000258 29 6 -0.000000103 -0.000000386 -0.000000020 30 6 -0.000000261 -0.000000467 0.000000019 31 6 -0.000000672 -0.000000415 -0.000000007 32 1 0.000000244 0.000000340 -0.000000037 33 1 0.000001221 -0.000000686 0.000000817 34 1 -0.000000078 0.000000985 -0.000000442 35 1 0.000001526 0.000001625 0.000000113 36 1 0.000000390 -0.000000576 0.000000340 37 1 -0.000001576 0.000000165 -0.000000823 38 1 -0.000001567 0.000000045 -0.000000734 39 1 -0.000001532 -0.000000149 -0.000000659 40 1 0.000000176 -0.000000647 0.000000345 41 1 0.000000108 -0.000000477 0.000000291 42 1 0.000000609 -0.000000888 0.000000617 43 1 -0.000000110 -0.000000993 0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001839 RMS 0.000000659 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 0.000000066 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 106 109 111 116 117 118 124 154 DE= 2.50D-11 DEPred=-9.68D-12 R=-2.58D+00 Trust test=-2.58D+00 RLast= 6.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00040 0.00223 0.00334 0.00373 0.00702 Eigenvalues --- 0.01006 0.01290 0.01435 0.01639 0.01824 Eigenvalues --- 0.01855 0.01912 0.01943 0.02019 0.02047 Eigenvalues --- 0.02124 0.02164 0.02170 0.02189 0.02214 Eigenvalues --- 0.02221 0.02234 0.02294 0.02310 0.02412 Eigenvalues --- 0.02471 0.02535 0.02548 0.02680 0.02815 Eigenvalues --- 0.03059 0.03310 0.03768 0.03981 0.05507 Eigenvalues --- 0.05597 0.05728 0.06196 0.06731 0.07099 Eigenvalues --- 0.07153 0.07904 0.09177 0.09703 0.11988 Eigenvalues --- 0.13075 0.13737 0.14782 0.15728 0.15854 Eigenvalues --- 0.15943 0.15952 0.16002 0.16014 0.16092 Eigenvalues --- 0.16329 0.17371 0.18389 0.20457 0.21005 Eigenvalues --- 0.21924 0.22180 0.22619 0.22890 0.23790 Eigenvalues --- 0.23929 0.24178 0.24244 0.24450 0.24977 Eigenvalues --- 0.25019 0.25682 0.25755 0.26729 0.28248 Eigenvalues --- 0.28809 0.29666 0.30431 0.31701 0.32058 Eigenvalues --- 0.32881 0.33656 0.34354 0.34959 0.35130 Eigenvalues --- 0.35173 0.35355 0.35383 0.35413 0.35480 Eigenvalues --- 0.35521 0.35584 0.35754 0.35918 0.36020 Eigenvalues --- 0.36037 0.36159 0.36371 0.40740 0.42091 Eigenvalues --- 0.42635 0.42784 0.43029 0.46076 0.46660 Eigenvalues --- 0.46813 0.47173 0.48263 0.49199 0.50315 Eigenvalues --- 0.51119 0.51190 0.51430 0.52578 0.53380 Eigenvalues --- 0.55501 0.55753 0.56969 0.59891 0.60665 Eigenvalues --- 0.64779 0.66465 1.28297 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-6.09977872D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.96183727D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003375 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.24083 -0.00000 0.00000 0.00000 0.00000 3.24083 R3 2.54101 0.00000 0.00000 0.00000 0.00000 2.54101 R4 2.55794 -0.00000 0.00000 -0.00000 -0.00000 2.55794 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60610 -0.00000 0.00000 0.00000 0.00000 2.60610 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56053 0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53144 -0.00000 0.00000 -0.00000 -0.00000 2.53144 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60338 0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 -0.00000 0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R20 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96306 -0.00000 0.00000 -0.00000 -0.00000 2.96306 R22 2.77293 -0.00000 0.00000 0.00000 0.00000 2.77293 R23 2.79377 -0.00000 0.00000 0.00000 0.00000 2.79377 R24 2.77556 -0.00000 0.00000 0.00000 0.00000 2.77556 R25 2.98648 0.00000 0.00000 0.00000 0.00000 2.98648 R26 2.54024 -0.00000 0.00000 -0.00000 -0.00000 2.54024 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73281 0.00000 0.00000 0.00000 0.00000 2.73281 R29 2.54925 0.00000 0.00000 -0.00000 -0.00000 2.54925 R30 2.05726 0.00000 0.00000 -0.00000 -0.00000 2.05726 R31 2.51985 0.00000 0.00000 -0.00000 -0.00000 2.51985 R32 2.79168 -0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R41 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70927 0.00000 0.00000 0.00000 0.00000 2.70927 R45 2.61590 -0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 -0.00000 0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 0.00000 0.00000 -0.00000 -0.00000 1.79616 A5 1.90786 0.00000 0.00000 0.00000 0.00000 1.90786 A6 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28028 -0.00000 0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 0.00000 0.00000 -0.00000 -0.00000 1.95486 A9 1.99789 -0.00000 0.00000 0.00000 0.00000 1.99789 A10 2.15941 -0.00000 0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 -0.00000 0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93105 0.00000 0.00000 0.00000 0.00000 1.93105 A16 1.88965 -0.00000 0.00000 -0.00000 -0.00000 1.88965 A17 1.90190 -0.00000 0.00000 -0.00000 -0.00000 1.90190 A18 1.96151 -0.00000 0.00000 -0.00000 -0.00000 1.96151 A19 1.87389 -0.00000 0.00000 0.00000 0.00000 1.87389 A20 1.90506 0.00000 0.00000 -0.00000 -0.00000 1.90506 A21 1.97114 0.00000 0.00000 0.00000 0.00000 1.97114 A22 2.00505 -0.00000 0.00000 -0.00000 -0.00000 2.00505 A23 2.00655 -0.00000 0.00000 -0.00000 -0.00000 2.00654 A24 2.12704 -0.00000 0.00000 0.00000 0.00000 2.12704 A25 2.10826 -0.00000 0.00000 -0.00000 -0.00000 2.10826 A26 2.03172 0.00000 0.00000 0.00000 0.00000 2.03172 A27 2.15129 -0.00000 0.00000 0.00000 0.00000 2.15129 A28 1.94692 0.00000 0.00000 -0.00000 -0.00000 1.94692 A29 2.08076 0.00000 0.00000 0.00000 0.00000 2.08076 A30 2.10293 -0.00000 0.00000 -0.00000 -0.00000 2.10293 A31 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A32 2.08293 -0.00000 0.00000 -0.00000 -0.00000 2.08293 A33 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A34 2.10750 -0.00000 0.00000 0.00000 0.00000 2.10750 A35 2.07241 0.00000 0.00000 0.00000 0.00000 2.07241 A36 2.08696 -0.00000 0.00000 -0.00000 -0.00000 2.08696 A37 2.03471 -0.00000 0.00000 -0.00000 -0.00000 2.03471 A38 2.06156 0.00000 0.00000 0.00000 0.00000 2.06157 A39 2.17204 -0.00000 0.00000 0.00000 0.00000 2.17204 A40 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 A41 2.05348 0.00000 0.00000 0.00000 0.00000 2.05348 A42 2.11354 0.00000 0.00000 0.00000 0.00000 2.11355 A43 2.10864 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.10157 A63 2.07288 -0.00000 0.00000 -0.00000 -0.00000 2.07288 A64 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A65 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A66 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A67 2.09399 -0.00000 0.00000 0.00000 0.00000 2.09399 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09528 -0.00000 0.00000 -0.00000 -0.00000 2.09528 A70 2.09018 -0.00000 0.00000 -0.00000 -0.00000 2.09018 A71 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A72 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A73 2.10883 0.00000 0.00000 -0.00000 -0.00000 2.10883 A74 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A75 2.09791 -0.00000 0.00000 -0.00000 -0.00000 2.09791 A76 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 A77 3.14184 0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00921 -0.00000 0.00000 0.00000 0.00000 0.00921 D2 3.12518 -0.00000 0.00000 0.00000 0.00000 3.12519 D3 -0.00784 -0.00000 0.00000 -0.00000 -0.00000 -0.00784 D4 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0.00000 -0.00000 -0.00000 -2.56370 D41 2.45035 0.00000 0.00000 -0.00000 -0.00000 2.45035 D42 -0.07518 0.00000 0.00000 -0.00000 -0.00000 -0.07518 D43 0.10051 -0.00000 0.00000 0.00000 0.00000 0.10051 D44 2.67379 -0.00000 0.00000 -0.00000 -0.00000 2.67379 D45 -2.36170 -0.00000 0.00000 0.00000 0.00000 -2.36170 D46 0.21158 -0.00000 0.00000 0.00000 0.00000 0.21158 D47 -2.85276 -0.00000 0.00000 -0.00001 -0.00001 -2.85276 D48 0.30328 -0.00000 0.00000 -0.00001 -0.00001 0.30327 D49 -0.25741 -0.00000 0.00000 -0.00000 -0.00000 -0.25742 D50 2.89862 -0.00000 0.00000 -0.00000 -0.00000 2.89862 D51 2.32168 0.00000 0.00000 -0.00001 -0.00001 2.32167 D52 -0.80547 0.00000 0.00000 -0.00001 -0.00001 -0.80548 D53 0.03071 0.00000 0.00000 0.00001 0.00001 0.03072 D54 3.04230 0.00000 0.00000 0.00001 0.00001 3.04231 D55 -2.52081 -0.00000 0.00000 0.00001 0.00001 -2.52080 D56 0.49078 -0.00000 0.00000 0.00000 0.00000 0.49079 D57 1.19138 -0.00000 0.00000 0.00001 0.00001 1.19139 D58 -2.08021 -0.00000 0.00000 0.00001 0.00001 -2.08021 D59 -0.21488 -0.00000 0.00000 0.00000 0.00000 -0.21487 D60 -2.56671 -0.00000 0.00000 0.00000 0.00000 -2.56671 D61 2.31336 -0.00000 0.00000 -0.00000 -0.00000 2.31336 D62 -0.03848 -0.00000 0.00000 -0.00000 -0.00000 -0.03848 D63 3.13313 -0.00000 0.00000 0.00000 0.00000 3.13313 D64 -0.20400 -0.00000 0.00000 0.00000 0.00000 -0.20400 D65 -0.02304 -0.00000 0.00000 0.00000 0.00000 -0.02304 D66 2.92301 0.00000 0.00000 0.00000 0.00000 2.92301 D67 -2.84901 -0.00000 0.00000 0.00000 0.00000 -2.84900 D68 0.46869 0.00000 0.00000 0.00000 0.00000 0.46869 D69 0.48420 -0.00000 0.00000 0.00000 0.00000 0.48420 D70 -2.48129 0.00000 0.00000 0.00000 0.00000 -2.48129 D71 -0.25702 -0.00000 0.00000 -0.00000 -0.00000 -0.25703 D72 2.69608 -0.00000 0.00000 -0.00000 -0.00000 2.69608 D73 2.76701 0.00000 0.00000 -0.00000 -0.00000 2.76700 D74 -0.24009 0.00000 0.00000 -0.00000 -0.00000 -0.24009 D75 -0.09113 -0.00000 0.00000 -0.00003 -0.00003 -0.09116 D76 3.02336 -0.00000 0.00000 -0.00003 -0.00003 3.02333 D77 1.24785 -0.00000 0.00000 -0.00003 -0.00003 1.24782 D78 -1.92084 -0.00000 0.00000 -0.00003 -0.00003 -1.92087 D79 -2.68773 -0.00000 0.00000 -0.00003 -0.00003 -2.68776 D80 0.42676 -0.00000 0.00000 -0.00002 -0.00002 0.42673 D81 0.00534 0.00000 0.00000 0.00000 0.00000 0.00534 D82 -3.13557 0.00000 0.00000 0.00000 0.00000 -3.13557 D83 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D84 -0.00094 0.00000 0.00000 -0.00000 -0.00000 -0.00094 D85 3.14118 0.00000 0.00000 -0.00002 -0.00002 3.14116 D86 -0.00042 -0.00000 0.00000 -0.00002 -0.00002 -0.00044 D87 -0.00112 -0.00000 0.00000 -0.00002 -0.00002 -0.00114 D88 3.14046 -0.00000 0.00000 -0.00002 -0.00002 3.14044 D89 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D90 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D91 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D92 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14143 D94 0.00009 0.00000 0.00000 0.00000 0.00000 0.00010 D95 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D96 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D100 -0.00026 -0.00000 0.00000 0.00000 0.00000 -0.00026 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D104 0.00019 0.00000 0.00000 0.00000 0.00000 0.00020 D105 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.477153D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732972 5.276230 7.319059 2 9 0 -1.124221 7.878366 3.771765 3 9 0 3.834115 9.718483 3.960896 4 8 0 3.139152 5.677433 4.877616 5 1 0 3.376346 5.429710 3.957952 6 7 0 5.318637 7.406517 0.969556 7 7 0 4.495127 6.001970 2.519059 8 7 0 4.997065 7.113111 3.110140 9 7 0 2.016955 7.547553 8.471803 10 7 0 -0.448075 9.374160 15.437751 11 6 0 4.708300 6.228150 1.237155 12 6 0 5.478262 7.936438 2.169364 13 6 0 4.934057 7.260117 4.554969 14 6 0 3.530423 6.987318 5.059259 15 6 0 2.380794 8.044515 4.920481 16 6 0 1.044582 7.520251 4.566429 17 6 0 0.090843 8.347797 4.105424 18 6 0 0.283429 9.778332 4.193768 19 6 0 1.558893 10.217515 4.182558 20 6 0 2.589567 9.395873 4.384286 21 6 0 3.039564 7.615169 6.291349 22 6 0 2.290468 6.927924 7.363236 23 6 0 1.089991 5.482145 8.895543 24 6 0 1.333188 6.743680 9.357340 25 6 0 0.942603 7.293546 10.668631 26 6 0 0.246579 6.522458 11.606394 27 6 0 -0.113222 7.052139 12.832574 28 6 0 0.221131 8.374169 13.142858 29 6 0 0.916170 9.154744 12.215215 30 6 0 1.270843 8.614306 10.991142 31 6 0 -0.149233 8.927512 14.412539 32 1 0 4.413468 5.518984 0.477004 33 1 0 5.925071 8.892340 2.399087 34 1 0 0.837689 6.466664 4.694695 35 1 0 -0.579377 10.398551 4.430557 36 1 0 3.646605 8.420343 6.691216 37 1 0 0.580413 4.667298 9.387220 38 1 0 -0.020380 5.496232 11.383021 39 1 0 -0.652209 6.446701 13.551865 40 1 0 1.175133 10.179295 12.455977 41 1 0 1.809159 9.212567 10.267165 42 1 0 5.278712 8.256741 4.810838 43 1 0 5.595409 6.522652 5.016243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245756 0.000000 3 F 5.951947 5.292155 0.000000 4 O 2.845865 4.923755 4.201598 0.000000 5 H 3.744499 5.126957 4.313135 0.981535 0.000000 6 N 7.596796 7.041693 4.061662 4.797168 4.075631 7 N 5.585355 6.055345 4.040828 2.739851 1.910383 8 N 5.634132 6.204313 2.977280 2.938875 2.485831 9 N 2.562884 5.662754 5.325720 4.204147 5.167984 10 N 9.352174 11.780908 12.254547 11.749486 12.726770 11 C 6.837272 6.570066 4.512802 4.002309 3.132786 12 C 6.900961 6.794398 3.014712 4.231923 3.728375 13 C 4.671504 6.139900 2.757962 2.414678 2.476546 14 C 3.356389 4.910939 2.959373 1.379089 1.913834 15 C 3.719711 3.692193 2.415598 2.485964 2.958849 16 C 3.617524 2.337402 3.602830 2.807140 3.190255 17 C 4.739046 1.344647 3.988954 4.125447 4.396761 18 C 5.668998 2.401965 3.558818 5.043826 5.341560 19 C 5.855274 3.583220 2.339830 4.857228 5.126076 20 C 5.130118 4.058354 1.353601 3.791070 4.065862 21 C 2.869496 4.873878 3.238248 2.400704 3.214716 22 C 1.743802 5.045999 4.663259 2.909003 3.875530 23 C 1.714972 6.074349 7.058861 4.514525 5.441505 24 C 2.543192 6.206853 6.650241 4.946343 5.920676 25 C 3.989221 7.223610 7.696420 6.400977 7.377683 26 C 4.705708 8.068394 9.029874 7.372753 8.335959 27 C 6.079567 9.154400 10.069635 8.703396 9.673070 28 C 6.767535 9.480146 9.958377 9.170684 10.148287 29 C 6.299395 8.779760 8.773027 8.418652 9.386732 30 C 4.984025 7.641815 7.563989 7.034983 8.002534 31 C 8.197073 10.736730 11.212918 10.596755 11.574226 32 H 7.352395 6.862080 5.487162 4.584145 3.633262 33 H 7.406488 7.252924 2.737491 4.923421 4.573386 34 H 3.017607 2.587236 4.482338 2.439893 2.839515 35 H 6.318906 2.661239 4.490210 6.026298 6.368711 36 H 3.733848 5.619405 3.029022 3.327191 4.060500 37 H 2.444684 6.689549 8.096051 5.282428 6.154305 38 H 4.431527 8.051350 9.368696 7.234346 8.165404 39 H 6.775467 9.895595 11.082344 9.497830 10.454984 40 H 7.123142 9.273448 8.913413 9.030818 9.980998 41 H 4.918525 7.250864 6.642697 6.581283 7.521453 42 H 5.267532 6.497722 2.223949 3.351866 3.512623 43 H 4.666364 6.967073 3.798584 2.601309 2.690491 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197847 6.630635 6.149571 0.000000 10 N 15.698893 14.237258 13.664988 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830983 15.431867 12 C 1.321300 2.197955 1.339581 7.200877 14.602692 13 C 3.608950 2.433212 1.453655 4.892207 12.323614 14 C 4.483203 2.890360 2.442525 3.774905 11.368314 15 C 4.964652 3.795948 3.315075 3.604336 10.971938 16 C 5.587305 4.289890 4.231863 4.024699 11.128820 17 C 6.168428 5.236141 5.156166 4.838963 11.391465 18 C 6.432291 5.899488 5.522320 5.126703 11.275000 19 C 5.688652 5.399955 4.754832 5.073080 11.463793 20 C 4.802681 4.316110 3.553941 4.522385 11.463282 21 C 5.793030 4.353303 3.768815 2.409290 9.945569 22 C 7.090698 5.402218 5.044679 1.299104 8.870258 23 C 9.187270 7.247394 7.169112 2.303199 7.766203 24 C 9.310106 7.570342 7.251758 1.377652 6.860300 25 C 10.641170 8.983547 8.579162 2.458619 5.385856 26 C 11.817345 10.044935 9.752042 3.743088 4.826390 27 C 13.052275 11.344969 10.983828 4.878464 3.505831 28 C 13.232921 11.694421 11.182811 5.072182 2.591207 29 C 12.202576 10.805756 10.184516 4.219944 3.506286 30 C 10.875457 9.433795 8.845819 2.835791 4.827462 31 C 14.591943 13.098997 12.550723 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589248 16.196325 33 H 2.149183 3.226976 2.128954 7.345727 14.520878 34 H 5.902447 4.280909 4.497679 4.101894 11.203570 35 H 7.464406 6.980998 6.605627 5.585768 11.055539 36 H 6.046563 4.896469 4.044342 2.566712 9.704537 37 H 10.040476 8.017354 8.055468 3.346268 7.734421 38 H 11.857256 9.960692 9.809669 4.102906 5.626907 39 H 13.960184 12.182596 11.890669 5.843230 3.488302 40 H 12.521772 11.278951 10.552408 4.848543 3.489129 41 H 10.100682 8.806560 8.111317 2.457392 5.644128 42 H 3.934453 3.309116 2.068717 4.954258 12.123366 43 H 4.151324 2.778067 2.083239 5.079040 12.379929 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070898 3.611980 1.516217 0.000000 15 C 4.720525 4.144229 2.695928 1.567983 0.000000 16 C 5.116290 5.057336 3.898180 2.589653 1.478400 17 C 5.834448 5.739497 4.984160 3.819871 2.449525 18 C 6.397252 5.871719 5.300963 4.368273 2.816590 19 C 5.874452 4.961625 4.502957 3.884547 2.437618 20 C 4.942462 3.921785 3.176038 2.672440 1.468762 21 C 5.500308 4.800128 2.594259 1.467374 1.580378 22 C 6.623025 6.177009 3.871082 2.617122 2.687375 23 C 8.502917 8.397736 6.064537 4.789398 4.902349 24 C 8.808778 8.382799 6.024594 4.833291 4.740819 25 C 10.211185 9.655209 7.301348 6.185115 5.972736 26 C 11.292240 10.882435 8.499364 7.339258 7.181431 27 C 12.584903 12.072727 9.697269 8.585149 8.355007 28 C 12.902940 12.175657 9.859240 8.844170 8.507661 29 C 11.977605 11.100274 8.855077 7.920844 7.522691 30 C 10.613676 9.797227 7.528432 6.552864 6.197546 31 C 14.299403 13.510968 11.215691 10.236604 9.863056 32 H 1.080589 3.137188 4.464567 4.892120 5.500415 33 H 3.150956 1.079889 2.879946 4.054622 4.431494 34 H 5.195488 5.483835 4.174843 2.766732 2.218505 35 H 7.453159 6.918814 6.345328 5.377939 3.813676 36 H 5.973248 4.902681 2.750856 2.174935 2.208852 37 H 9.268186 9.315238 7.001969 5.728551 5.882068 38 H 11.217607 11.003688 8.618586 7.404154 7.350088 39 H 13.432606 13.013966 10.621306 9.482143 9.287244 40 H 12.407932 11.373730 9.223721 8.393303 7.924304 41 H 9.942477 8.981381 6.797516 5.919186 5.502558 42 H 4.148706 2.668296 1.085134 2.174779 2.907747 43 H 3.892968 3.180760 1.092710 2.117057 3.557947 16 17 18 19 20 16 C 0.000000 17 C 1.344238 0.000000 18 C 2.411879 1.446141 0.000000 19 C 2.772563 2.378437 1.349005 0.000000 20 C 2.436824 2.723940 2.345388 1.333446 0.000000 21 C 2.638998 3.742989 4.083553 3.662184 2.647696 22 C 3.118527 4.179441 4.711535 4.633932 3.879997 23 C 4.785098 5.670582 6.419849 6.697449 6.157713 24 C 4.862014 5.630207 6.080591 6.236733 5.774416 25 C 6.107263 6.701689 6.966530 7.141327 6.828269 26 C 7.154963 7.721442 8.096240 8.395770 8.118186 27 C 8.359952 8.825164 9.067439 9.361536 9.174515 28 C 8.658082 9.038412 9.058796 9.245243 9.130496 29 C 7.822530 8.191522 8.070492 8.128109 8.011357 30 C 6.521125 6.991175 6.966652 7.000719 6.782361 31 C 10.017557 10.326196 10.263254 10.451522 10.406067 32 H 5.663732 6.312900 7.000972 6.629926 5.798598 33 H 5.513545 6.102977 5.986150 4.899018 3.914096 34 H 1.081342 2.108003 3.394890 3.853738 3.427199 35 H 3.307614 2.181856 1.088656 2.160202 3.324110 36 H 3.477845 4.397161 4.403673 3.725820 2.718624 37 H 5.620927 6.456247 7.292655 7.671430 7.171156 38 H 7.190042 7.817110 8.373412 8.753929 8.426227 39 H 9.207044 9.664447 9.977433 10.338855 10.161261 40 H 8.326615 8.617528 8.319856 8.282403 8.232045 41 H 5.995573 6.455036 6.287615 6.172114 5.937247 42 H 4.304650 5.236400 5.258219 4.251638 2.951452 43 H 4.680551 5.870348 6.284350 5.535386 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283178 5.975518 4.405998 3.776837 2.419854 28 C 7.447336 6.306966 5.211372 4.269111 2.794649 29 C 6.478524 5.512633 4.953627 3.762258 2.420057 30 C 5.120029 4.128586 3.772886 2.484439 1.398628 31 C 8.822946 7.722898 6.621440 5.702782 4.228332 32 H 6.331526 7.342509 9.050893 9.478839 10.911703 33 H 5.010691 6.458486 8.787000 8.609264 9.786036 34 H 2.952393 3.073181 4.322044 4.697076 6.031804 35 H 4.930162 5.374185 6.847915 6.425666 7.132395 36 H 1.084756 2.125566 4.475303 3.907853 4.939750 37 H 4.931712 3.482992 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228583 6.869501 5.064282 4.650165 3.402000 40 H 6.932061 6.144216 5.894671 4.629253 3.402384 41 H 4.457879 3.726132 4.039133 2.673899 2.143534 42 H 2.759948 4.148505 6.475228 6.207028 7.351417 43 H 3.058077 4.073728 6.035762 6.087734 7.361547 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421101 1.397462 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452470 1.433683 2.452539 3.717616 32 H 11.926159 13.247702 13.643740 12.776363 11.401939 33 H 11.074119 12.194465 12.175059 11.023353 9.775610 34 H 6.937154 8.214140 8.682752 7.986874 6.666726 35 H 8.197496 9.055919 8.980152 8.024003 7.046142 36 H 6.270655 7.329704 7.304772 6.205577 4.916424 37 H 2.911666 4.247242 5.289120 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144392 1.083716 2.155258 3.402931 3.867033 40 H 3.867358 3.403056 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631899 9.740240 9.747588 8.640775 7.374756 43 H 8.487643 9.693496 9.917301 8.980445 7.666571 31 32 33 34 35 31 C 0.000000 32 H 15.054416 0.000000 33 H 13.461851 4.166399 0.000000 34 H 10.073047 5.610099 6.085653 0.000000 35 H 10.098958 8.023045 6.978781 4.187788 0.000000 36 H 8.618841 6.900898 4.882270 3.961435 5.184863 37 H 6.628396 9.737024 9.759629 5.032267 7.665565 38 H 4.579111 11.772881 11.295707 6.812615 8.525371 39 H 2.673605 14.052535 13.176730 8.981629 9.940859 40 H 2.673769 13.255230 11.196392 8.610168 8.217892 41 H 4.593547 10.782961 8.885377 6.287779 6.416982 42 H 11.050121 5.198662 2.576491 4.789629 6.248933 43 H 11.272739 4.796772 3.545927 4.768902 7.313931 36 37 38 39 40 36 H 0.000000 37 H 5.545748 0.000000 38 H 6.634021 2.243057 0.000000 39 H 8.333280 4.693602 2.450813 0.000000 40 H 6.514181 6.336645 4.950915 4.297953 0.000000 41 H 4.097711 4.789947 4.289929 4.949505 2.475368 42 H 2.495268 7.476723 8.882250 10.717165 8.887279 43 H 3.194464 6.906372 8.551403 10.578059 9.394654 41 42 43 41 H 0.000000 42 H 6.536276 0.000000 43 H 7.010244 1.774698 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): 0.3202102 0.0637645 0.0616383 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 2859.4085895189 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000008 -0.000003 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2670. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2840 1847. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2670. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1177 245. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 A.U. after 4 cycles NFock= 4 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 -0.000000973 0.000000019 -0.000000456 2 9 0.000000638 0.000001906 -0.000000462 3 9 0.000001298 -0.000000142 0.000000666 4 8 -0.000000450 0.000000010 -0.000000353 5 1 -0.000000383 0.000000024 -0.000000179 6 7 0.000000836 -0.000000116 0.000000435 7 7 0.000000002 -0.000000027 0.000000085 8 7 0.000000404 -0.000000483 0.000000365 9 7 -0.000000316 -0.000000268 -0.000000098 10 7 -0.000000538 -0.000000686 -0.000000433 11 6 0.000000380 0.000000056 0.000000231 12 6 0.000000927 -0.000000501 0.000000602 13 6 0.000000252 -0.000000629 0.000000333 14 6 -0.000000014 -0.000000356 0.000000135 15 6 0.000000620 0.000000547 0.000000017 16 6 0.000000283 0.000000924 -0.000000183 17 6 0.000000676 0.000001349 -0.000000151 18 6 0.000001448 0.000001186 0.000000087 19 6 0.000001646 0.000000833 0.000000424 20 6 0.000000956 0.000000277 0.000000402 21 6 0.000000175 -0.000000177 0.000000220 22 6 -0.000000384 -0.000000124 -0.000000010 23 6 -0.000001108 0.000000098 -0.000000626 24 6 -0.000000713 -0.000000099 -0.000000325 25 6 -0.000000704 -0.000000177 -0.000000261 26 6 -0.000001133 -0.000000109 -0.000000531 27 6 -0.000001150 -0.000000042 -0.000000361 28 6 -0.000000676 -0.000000413 -0.000000175 29 6 -0.000000299 -0.000000522 0.000000219 30 6 -0.000000276 -0.000000519 0.000000003 31 6 -0.000000780 -0.000000448 0.000000176 32 1 0.000000165 0.000000320 -0.000000069 33 1 0.000001268 -0.000000606 0.000000881 34 1 -0.000000107 0.000000870 -0.000000428 35 1 0.000001489 0.000001609 0.000000071 36 1 0.000000382 -0.000000553 0.000000425 37 1 -0.000001577 0.000000137 -0.000000809 38 1 -0.000001543 -0.000000014 -0.000000749 39 1 -0.000001499 -0.000000128 -0.000000672 40 1 0.000000127 -0.000000673 0.000000322 41 1 0.000000126 -0.000000482 0.000000218 42 1 0.000000599 -0.000000809 0.000000641 43 1 -0.000000074 -0.000001061 0.000000369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001906 RMS 0.000000655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000386 RMS 0.000000061 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 106 109 111 116 117 118 124 155 DE= -3.09D-11 DEPred=-1.48D-11 R= 2.09D+00 Trust test= 2.09D+00 RLast= 8.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00056 0.00208 0.00325 0.00359 0.00681 Eigenvalues --- 0.01028 0.01290 0.01473 0.01628 0.01821 Eigenvalues --- 0.01850 0.01904 0.01945 0.02019 0.02045 Eigenvalues --- 0.02124 0.02168 0.02175 0.02195 0.02213 Eigenvalues --- 0.02222 0.02234 0.02293 0.02300 0.02411 Eigenvalues --- 0.02481 0.02533 0.02550 0.02683 0.02802 Eigenvalues --- 0.03059 0.03274 0.03711 0.03925 0.05529 Eigenvalues --- 0.05626 0.05699 0.06223 0.06742 0.07085 Eigenvalues --- 0.07362 0.07919 0.09177 0.09782 0.12109 Eigenvalues --- 0.13047 0.13688 0.15051 0.15740 0.15857 Eigenvalues --- 0.15947 0.15953 0.16002 0.16015 0.16091 Eigenvalues --- 0.16328 0.17366 0.18339 0.20542 0.21013 Eigenvalues --- 0.21964 0.22202 0.22627 0.22900 0.23823 Eigenvalues --- 0.23959 0.24230 0.24380 0.24490 0.24992 Eigenvalues --- 0.25090 0.25683 0.25784 0.26640 0.28191 Eigenvalues --- 0.28812 0.29617 0.30436 0.31660 0.32060 Eigenvalues --- 0.32971 0.33602 0.34395 0.34954 0.35156 Eigenvalues --- 0.35176 0.35357 0.35407 0.35411 0.35480 Eigenvalues --- 0.35528 0.35583 0.35745 0.35940 0.36018 Eigenvalues --- 0.36033 0.36170 0.36389 0.40695 0.42168 Eigenvalues --- 0.42753 0.42796 0.44220 0.46077 0.46821 Eigenvalues --- 0.46845 0.47269 0.48312 0.49263 0.50427 Eigenvalues --- 0.50991 0.51373 0.51495 0.52724 0.53360 Eigenvalues --- 0.55619 0.55738 0.57000 0.60278 0.60771 Eigenvalues --- 0.64786 0.66494 1.30208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-6.24593668D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25689 0.74311 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001595 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 -0.00000 0.00000 3.29531 R2 3.24083 -0.00000 -0.00000 -0.00000 -0.00000 3.24083 R3 2.54101 -0.00000 -0.00000 0.00000 0.00000 2.54102 R4 2.55794 -0.00000 0.00000 -0.00000 -0.00000 2.55794 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60610 0.00000 -0.00000 0.00000 -0.00000 2.60610 R7 2.55824 0.00000 -0.00000 0.00000 0.00000 2.55824 R8 2.49689 0.00000 -0.00000 0.00000 0.00000 2.49690 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53144 -0.00000 0.00000 -0.00000 -0.00000 2.53144 R12 2.74701 -0.00000 -0.00000 0.00000 0.00000 2.74701 R13 2.45495 -0.00000 -0.00000 0.00000 -0.00000 2.45495 R14 2.60338 -0.00000 -0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 0.00000 -0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 -0.00000 0.00000 2.04069 R18 2.86523 -0.00000 0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96306 -0.00000 0.00000 -0.00000 0.00000 2.96306 R22 2.77293 0.00000 -0.00000 0.00000 -0.00000 2.77293 R23 2.79377 0.00000 -0.00000 0.00000 -0.00000 2.79377 R24 2.77556 -0.00000 -0.00000 0.00000 -0.00000 2.77556 R25 2.98648 0.00000 -0.00000 0.00000 0.00000 2.98648 R26 2.54024 -0.00000 0.00000 -0.00000 -0.00000 2.54024 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73281 0.00000 -0.00000 0.00000 -0.00000 2.73281 R29 2.54925 0.00000 0.00000 0.00000 0.00000 2.54925 R30 2.05726 0.00000 0.00000 0.00000 0.00000 2.05726 R31 2.51985 -0.00000 0.00000 -0.00000 0.00000 2.51985 R32 2.79168 0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 0.00000 0.00000 -0.00000 0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 0.00000 0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 -0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 0.00000 -0.00000 0.00000 2.04781 R41 2.64280 -0.00000 -0.00000 0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 -0.00000 0.00000 0.00000 2.04793 R43 2.64082 -0.00000 -0.00000 0.00000 0.00000 2.64082 R44 2.70927 -0.00000 -0.00000 0.00000 0.00000 2.70927 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 -0.00000 0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 -0.00000 0.00000 2.04566 A1 1.55364 -0.00000 -0.00000 0.00000 -0.00000 1.55364 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79678 -0.00000 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-0.00000 0.00000 -0.00000 -2.52081 D56 0.49079 0.00000 -0.00000 0.00000 -0.00000 0.49079 D57 1.19139 0.00000 -0.00001 0.00000 -0.00000 1.19139 D58 -2.08021 0.00000 -0.00000 0.00000 -0.00000 -2.08021 D59 -0.21487 0.00000 -0.00000 0.00000 -0.00000 -0.21487 D60 -2.56671 0.00000 -0.00000 -0.00000 -0.00000 -2.56671 D61 2.31336 0.00000 0.00000 -0.00000 0.00000 2.31336 D62 -0.03848 0.00000 0.00000 -0.00000 0.00000 -0.03848 D63 3.13313 -0.00000 -0.00000 -0.00000 -0.00000 3.13313 D64 -0.20400 0.00000 -0.00000 0.00000 0.00000 -0.20400 D65 -0.02304 0.00000 -0.00000 0.00000 0.00000 -0.02304 D66 2.92301 0.00000 -0.00000 0.00000 0.00000 2.92301 D67 -2.84900 0.00000 -0.00000 0.00000 -0.00000 -2.84901 D68 0.46869 -0.00000 -0.00000 0.00000 -0.00000 0.46869 D69 0.48420 -0.00000 -0.00000 -0.00000 -0.00000 0.48420 D70 -2.48129 -0.00000 -0.00000 0.00000 -0.00000 -2.48129 D71 -0.25703 0.00000 0.00000 0.00000 0.00000 -0.25702 D72 2.69608 0.00000 0.00000 -0.00000 0.00000 2.69608 D73 2.76700 -0.00000 0.00000 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-3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D93 -3.14143 -0.00000 -0.00000 0.00000 -0.00000 -3.14143 D94 0.00010 -0.00000 -0.00000 0.00000 -0.00000 0.00010 D95 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D96 -3.14151 0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00023 0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D98 3.14149 0.00000 -0.00000 0.00000 0.00000 3.14149 D99 3.14121 0.00000 -0.00000 -0.00000 -0.00000 3.14121 D100 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D101 0.00012 -0.00000 -0.00000 0.00000 -0.00000 0.00012 D102 -3.14127 -0.00000 -0.00000 0.00000 0.00000 -3.14127 D103 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D104 0.00020 -0.00000 -0.00000 0.00000 -0.00000 0.00020 D105 0.00012 -0.00000 0.00000 -0.00000 0.00000 0.00012 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 -0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 0.00000 0.00000 3.14140 D111 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 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 0.000016 0.000004 NO Predicted change in Energy=-1.376718D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732966 5.276230 7.319057 2 9 0 -1.124219 7.878379 3.771763 3 9 0 3.834124 9.718480 3.960901 4 8 0 3.139145 5.677432 4.877614 5 1 0 3.376338 5.429709 3.957949 6 7 0 5.318640 7.406516 0.969558 7 7 0 4.495118 6.001971 2.519057 8 7 0 4.997064 7.113107 3.110141 9 7 0 2.016954 7.547551 8.471803 10 7 0 -0.448075 9.374160 15.437751 11 6 0 4.708294 6.228153 1.237154 12 6 0 5.478268 7.936432 2.169367 13 6 0 4.934056 7.260110 4.554970 14 6 0 3.530421 6.987315 5.059259 15 6 0 2.380796 8.044516 4.920482 16 6 0 1.044583 7.520257 4.566430 17 6 0 0.090847 8.347807 4.105423 18 6 0 0.283438 9.778341 4.193764 19 6 0 1.558904 10.217520 4.182557 20 6 0 2.589574 9.395874 4.384288 21 6 0 3.039565 7.615166 6.291350 22 6 0 2.290465 6.927923 7.363236 23 6 0 1.089987 5.482145 8.895542 24 6 0 1.333185 6.743679 9.357340 25 6 0 0.942601 7.293545 10.668631 26 6 0 0.246603 6.522448 11.606406 27 6 0 -0.113198 7.052129 12.832586 28 6 0 0.221129 8.374168 13.142858 29 6 0 0.916144 9.154752 12.215204 30 6 0 1.270816 8.614314 10.991130 31 6 0 -0.149234 8.927511 14.412539 32 1 0 4.413458 5.518991 0.477000 33 1 0 5.925084 8.892330 2.399093 34 1 0 0.837686 6.466671 4.694695 35 1 0 -0.579366 10.398563 4.430549 36 1 0 3.646609 8.420337 6.691218 37 1 0 0.580406 4.667298 9.387218 38 1 0 -0.020334 5.496215 11.383042 39 1 0 -0.652164 6.446684 13.551885 40 1 0 1.175087 10.179310 12.455957 41 1 0 1.809113 9.212582 10.267145 42 1 0 5.278714 8.256733 4.810841 43 1 0 5.595406 6.522642 5.016242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245758 0.000000 3 F 5.951946 5.292155 0.000000 4 O 2.845865 4.923753 4.201598 0.000000 5 H 3.744499 5.126955 4.313135 0.981535 0.000000 6 N 7.596797 7.041693 4.061662 4.797169 4.075633 7 N 5.585354 6.055338 4.040824 2.739850 1.910383 8 N 5.634131 6.204312 2.977278 2.938875 2.485832 9 N 2.562884 5.662754 5.325718 4.204147 5.167984 10 N 9.352174 11.780909 12.254545 11.749487 12.726770 11 C 6.837272 6.570060 4.512799 4.002309 3.132786 12 C 6.900962 6.794400 3.014713 4.231924 3.728377 13 C 4.671502 6.139899 2.757961 2.414678 2.476547 14 C 3.356389 4.910938 2.959373 1.379088 1.913834 15 C 3.719712 3.692193 2.415598 2.485964 2.958850 16 C 3.617525 2.337402 3.602831 2.807140 3.190255 17 C 4.739049 1.344647 3.988954 4.125446 4.396760 18 C 5.669003 2.401965 3.558818 5.043825 5.341558 19 C 5.855278 3.583222 2.339830 4.857228 5.126076 20 C 5.130119 4.058354 1.353601 3.791070 4.065862 21 C 2.869496 4.873878 3.238247 2.400704 3.214716 22 C 1.743802 5.045999 4.663258 2.909003 3.875531 23 C 1.714972 6.074352 7.058860 4.514525 5.441505 24 C 2.543192 6.206855 6.650239 4.946344 5.920676 25 C 3.989221 7.223612 7.696419 6.400977 7.377683 26 C 4.705708 8.068415 9.029876 7.372753 8.335958 27 C 6.079567 9.154418 10.069636 8.703396 9.673070 28 C 6.767535 9.480147 9.958376 9.170685 10.148287 29 C 6.299396 8.779744 8.773022 8.418653 9.386733 30 C 4.984025 7.641797 7.563984 7.034984 8.002535 31 C 8.197073 10.736731 11.212917 10.596756 11.574227 32 H 7.352395 6.862072 5.487158 4.584145 3.633263 33 H 7.406489 7.252929 2.737495 4.923423 4.573389 34 H 3.017608 2.587236 4.482338 2.439892 2.839514 35 H 6.318913 2.661239 4.490209 6.026298 6.368709 36 H 3.733848 5.619406 3.029020 3.327192 4.060500 37 H 2.444684 6.689552 8.096050 5.282427 6.154304 38 H 4.431526 8.051387 9.368701 7.234345 8.165403 39 H 6.775467 9.895624 11.082347 9.497829 10.454984 40 H 7.123142 9.273419 8.913406 9.030819 9.980999 41 H 4.918525 7.250829 6.642689 6.581285 7.521454 42 H 5.267530 6.497721 2.223947 3.351866 3.512623 43 H 4.666363 6.967073 3.798583 2.601310 2.690492 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197847 6.630633 6.149571 0.000000 10 N 15.698893 14.237256 13.664987 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830982 15.431866 12 C 1.321300 2.197955 1.339580 7.200877 14.602692 13 C 3.608950 2.433212 1.453655 4.892207 12.323614 14 C 4.483203 2.890358 2.442525 3.774905 11.368314 15 C 4.964652 3.795944 3.315074 3.604336 10.971938 16 C 5.587306 4.289886 4.231862 4.024698 11.128819 17 C 6.168427 5.236134 5.156164 4.838964 11.391466 18 C 6.432287 5.899480 5.522317 5.126706 11.275004 19 C 5.688649 5.399948 4.754829 5.073083 11.463796 20 C 4.802679 4.316105 3.553939 4.522386 11.463282 21 C 5.793029 4.353301 3.768814 2.409290 9.945569 22 C 7.090698 5.402216 5.044679 1.299104 8.870258 23 C 9.187270 7.247392 7.169112 2.303199 7.766203 24 C 9.310106 7.570341 7.251757 1.377652 6.860300 25 C 10.641170 8.983546 8.579161 2.458619 5.385856 26 C 11.817345 10.044933 9.752039 3.743088 4.826391 27 C 13.052275 11.344967 10.983826 4.878464 3.505832 28 C 13.232921 11.694419 11.182810 5.072183 2.591207 29 C 12.202576 10.805755 10.184518 4.219944 3.506286 30 C 10.875457 9.433794 8.845820 2.835791 4.827462 31 C 14.591943 13.098996 12.550723 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589247 16.196324 33 H 2.149183 3.226975 2.128954 7.345728 14.520879 34 H 5.902449 4.280906 4.497679 4.101892 11.203568 35 H 7.464401 6.980989 6.605624 5.585774 11.055548 36 H 6.046562 4.896467 4.044341 2.566713 9.704538 37 H 10.040476 8.017353 8.055467 3.346268 7.734421 38 H 11.857257 9.960689 9.809665 4.102906 5.626907 39 H 13.960184 12.182593 11.890666 5.843230 3.488303 40 H 12.521772 11.278951 10.552411 4.848543 3.489129 41 H 10.100682 8.806560 8.111321 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954257 12.123365 43 H 4.151323 2.778069 2.083239 5.079041 12.379930 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538637 0.000000 14 C 4.070897 3.611981 1.516217 0.000000 15 C 4.720522 4.144230 2.695928 1.567983 0.000000 16 C 5.116287 5.057339 3.898180 2.589653 1.478400 17 C 5.834442 5.739498 4.984159 3.819871 2.449525 18 C 6.397244 5.871718 5.300962 4.368273 2.816590 19 C 5.874446 4.961624 4.502956 3.884548 2.437619 20 C 4.942458 3.921785 3.176037 2.672440 1.468762 21 C 5.500306 4.800128 2.594258 1.467374 1.580379 22 C 6.623024 6.177009 3.871081 2.617121 2.687375 23 C 8.502917 8.397736 6.064535 4.789397 4.902350 24 C 8.808777 8.382799 6.024593 4.833291 4.740820 25 C 10.211184 9.655209 7.301348 6.185115 5.972737 26 C 11.292240 10.882433 8.499359 7.339257 7.181437 27 C 12.584903 12.072726 9.697265 8.585148 8.355012 28 C 12.902939 12.175657 9.859240 8.844170 8.507661 29 C 11.977603 11.100276 8.855081 7.920844 7.522685 30 C 10.613674 9.797228 7.528436 6.552865 6.197539 31 C 14.299402 13.510968 11.215691 10.236604 9.863056 32 H 1.080589 3.137188 4.464567 4.892119 5.500411 33 H 3.150956 1.079889 2.879945 4.054624 4.431497 34 H 5.195487 5.483838 4.174843 2.766731 2.218505 35 H 7.453150 6.918812 6.345328 5.377940 3.813677 36 H 5.973246 4.902680 2.750854 2.174935 2.208852 37 H 9.268186 9.315238 7.001968 5.728551 5.882069 38 H 11.217607 11.003685 8.618577 7.404153 7.350099 39 H 13.432605 13.013964 10.621299 9.482141 9.287251 40 H 12.407930 11.373732 9.223728 8.393304 7.924295 41 H 9.942475 8.981384 6.797525 5.919188 5.502545 42 H 4.148706 2.668295 1.085134 2.174778 2.907746 43 H 3.892969 3.180758 1.092710 2.117057 3.557947 16 17 18 19 20 16 C 0.000000 17 C 1.344238 0.000000 18 C 2.411880 1.446141 0.000000 19 C 2.772564 2.378438 1.349006 0.000000 20 C 2.436824 2.723940 2.345388 1.333446 0.000000 21 C 2.638998 3.742990 4.083555 3.662186 2.647697 22 C 3.118526 4.179442 4.711538 4.633934 3.879997 23 C 4.785100 5.670586 6.419855 6.697454 6.157715 24 C 4.862014 5.630210 6.080596 6.236737 5.774417 25 C 6.107263 6.701691 6.966535 7.141331 6.828270 26 C 7.154974 7.721459 8.096261 8.395785 8.118194 27 C 8.359960 8.825179 9.067458 9.361550 9.174522 28 C 8.658081 9.038413 9.058800 9.245246 9.130496 29 C 7.822520 8.191509 8.070482 8.128101 8.011351 30 C 6.521113 6.991160 6.966639 7.000709 6.782354 31 C 10.017556 10.326197 10.263258 10.451525 10.406068 32 H 5.663729 6.312893 7.000962 6.629918 5.798593 33 H 5.513549 6.102981 5.986153 4.899020 3.914100 34 H 1.081342 2.108004 3.394890 3.853739 3.427199 35 H 3.307615 2.181856 1.088657 2.160202 3.324110 36 H 3.477845 4.397162 4.403676 3.725823 2.718624 37 H 5.620928 6.456250 7.292661 7.671434 7.171157 38 H 7.190063 7.817140 8.373446 8.753953 8.426240 39 H 9.207058 9.664470 9.977460 10.338875 10.161271 40 H 8.326597 8.617505 8.319834 8.282386 8.232034 41 H 5.995550 6.455005 6.287585 6.172092 5.937232 42 H 4.304649 5.236399 5.258218 4.251637 2.951451 43 H 4.680551 5.870348 6.284349 5.535386 4.205930 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102825 4.727185 3.023625 2.507569 1.399437 27 C 7.283178 5.975518 4.405998 3.776837 2.419854 28 C 7.447337 6.306966 5.211372 4.269111 2.794650 29 C 6.478525 5.512633 4.953627 3.762258 2.420057 30 C 5.120029 4.128586 3.772886 2.484439 1.398628 31 C 8.822947 7.722899 6.621440 5.702782 4.228332 32 H 6.331525 7.342508 9.050893 9.478838 10.911702 33 H 5.010692 6.458487 8.787000 8.609264 9.786036 34 H 2.952392 3.073179 4.322044 4.697075 6.031803 35 H 4.930166 5.374191 6.847924 6.425674 7.132404 36 H 1.084756 2.125567 4.475303 3.907853 4.939751 37 H 4.931712 3.482991 1.079533 2.208829 2.944551 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228583 6.869501 5.064283 4.650165 3.402000 40 H 6.932062 6.144216 5.894671 4.629252 3.402384 41 H 4.457880 3.726132 4.039133 2.673899 2.143534 42 H 2.759947 4.148504 6.475226 6.207026 7.351415 43 H 3.058077 4.073728 6.035760 6.087734 7.361548 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421101 1.397462 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452470 1.433683 2.452539 3.717616 32 H 11.926159 13.247703 13.643739 12.776361 11.401936 33 H 11.074118 12.194464 12.175060 11.023356 9.775612 34 H 6.937163 8.214147 8.682750 7.986863 6.666713 35 H 8.197524 9.055946 8.980161 8.023993 7.046129 36 H 6.270653 7.329703 7.304773 6.205580 4.916428 37 H 2.911666 4.247242 5.289121 5.314835 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144392 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403056 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631893 9.740235 9.747587 8.640778 7.374760 43 H 8.487635 9.693489 9.917302 8.980453 7.666580 31 32 33 34 35 31 C 0.000000 32 H 15.054415 0.000000 33 H 13.461852 4.166398 0.000000 34 H 10.073045 5.610097 6.085657 0.000000 35 H 10.098966 8.023033 6.978783 4.187789 0.000000 36 H 8.618842 6.900896 4.882270 3.961434 5.184868 37 H 6.628397 9.737024 9.759629 5.032266 7.665574 38 H 4.579111 11.772883 11.295704 6.812633 8.525414 39 H 2.673605 14.052536 13.176728 8.981641 9.940896 40 H 2.673769 13.255226 11.196396 8.610151 8.217867 41 H 4.593548 10.782957 8.885382 6.287758 6.416949 42 H 11.050120 5.198661 2.576491 4.789629 6.248933 43 H 11.272740 4.796774 3.545924 4.768902 7.313932 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634017 2.243057 0.000000 39 H 8.333278 4.693602 2.450813 0.000000 40 H 6.514186 6.336645 4.950915 4.297953 0.000000 41 H 4.097719 4.789948 4.289929 4.949505 2.475368 42 H 2.495266 7.476721 8.882241 10.717157 8.887285 43 H 3.194464 6.906370 8.551388 10.578048 9.394668 41 42 43 41 H 0.000000 42 H 6.536286 0.000000 43 H 7.010261 1.774698 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): 0.3202103 0.0637645 0.0616382 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 2859.4086606876 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2010. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2068 296. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 3.51D-15 for 2333 1819. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000000878 0.000000065 -0.000000482 2 9 0.000000759 0.000002000 -0.000000432 3 9 0.000001548 -0.000000037 0.000000588 4 8 -0.000000432 0.000000042 -0.000000178 5 1 -0.000000362 0.000000132 -0.000000243 6 7 0.000000761 -0.000000147 0.000000714 7 7 0.000000055 -0.000000200 0.000000063 8 7 0.000000358 -0.000000391 0.000000497 9 7 -0.000000286 -0.000000201 -0.000000121 10 7 -0.000000743 -0.000000425 0.000000198 11 6 0.000000465 0.000000179 0.000000016 12 6 0.000000963 -0.000000433 0.000000295 13 6 0.000000343 -0.000000728 0.000000356 14 6 0.000000026 -0.000000277 0.000000097 15 6 0.000000427 0.000000211 0.000000235 16 6 0.000000385 0.000000912 -0.000000226 17 6 0.000000657 0.000001348 -0.000000268 18 6 0.000001406 0.000001315 0.000000207 19 6 0.000001360 0.000000696 0.000000377 20 6 0.000000925 0.000000290 0.000000438 21 6 0.000000081 -0.000000182 0.000000038 22 6 -0.000000383 -0.000000131 -0.000000056 23 6 -0.000001244 0.000000016 -0.000000604 24 6 -0.000000665 -0.000000174 -0.000000283 25 6 -0.000000705 -0.000000271 -0.000000280 26 6 -0.000001276 -0.000000130 -0.000000407 27 6 -0.000001174 0.000000020 -0.000000426 28 6 -0.000000712 -0.000000262 0.000000011 29 6 -0.000000309 -0.000000698 0.000000283 30 6 -0.000000185 -0.000000265 0.000000156 31 6 -0.000000461 -0.000000857 -0.000000800 32 1 0.000000174 0.000000293 -0.000000002 33 1 0.000001243 -0.000000646 0.000000876 34 1 -0.000000111 0.000000984 -0.000000403 35 1 0.000001553 0.000001530 0.000000081 36 1 0.000000363 -0.000000560 0.000000426 37 1 -0.000001586 0.000000183 -0.000000789 38 1 -0.000001597 0.000000029 -0.000000786 39 1 -0.000001555 -0.000000106 -0.000000726 40 1 0.000000197 -0.000000697 0.000000326 41 1 0.000000174 -0.000000532 0.000000246 42 1 0.000000600 -0.000000863 0.000000626 43 1 -0.000000158 -0.000001032 0.000000362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002000 RMS 0.000000664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000470 RMS 0.000000083 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 106 109 111 116 117 118 124 156 DE= 3.41D-11 DEPred=-1.38D-11 R=-2.48D+00 Trust test=-2.48D+00 RLast= 5.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00005 0.00190 0.00303 0.00430 0.00669 Eigenvalues --- 0.00979 0.01175 0.01402 0.01667 0.01821 Eigenvalues --- 0.01865 0.01907 0.01933 0.02020 0.02052 Eigenvalues --- 0.02102 0.02124 0.02169 0.02189 0.02207 Eigenvalues --- 0.02224 0.02233 0.02285 0.02309 0.02411 Eigenvalues --- 0.02456 0.02519 0.02547 0.02704 0.02842 Eigenvalues --- 0.03157 0.03351 0.03817 0.04048 0.05181 Eigenvalues --- 0.05433 0.05723 0.06132 0.06463 0.06768 Eigenvalues --- 0.07002 0.07887 0.09132 0.09630 0.11892 Eigenvalues --- 0.13049 0.13396 0.14470 0.15701 0.15856 Eigenvalues --- 0.15944 0.15970 0.16002 0.16015 0.16101 Eigenvalues --- 0.16346 0.17357 0.18452 0.20075 0.20634 Eigenvalues --- 0.21792 0.22177 0.22625 0.22684 0.23539 Eigenvalues --- 0.23840 0.24030 0.24230 0.24484 0.24955 Eigenvalues --- 0.24985 0.25366 0.25699 0.26575 0.28371 Eigenvalues --- 0.28732 0.29819 0.30351 0.31746 0.32000 Eigenvalues --- 0.32532 0.33692 0.34472 0.34960 0.35093 Eigenvalues --- 0.35188 0.35287 0.35400 0.35468 0.35480 Eigenvalues --- 0.35517 0.35650 0.35698 0.35858 0.35933 Eigenvalues --- 0.36013 0.36113 0.36407 0.40417 0.41415 Eigenvalues --- 0.42067 0.42770 0.42998 0.45983 0.46219 Eigenvalues --- 0.46948 0.47062 0.48289 0.49112 0.50046 Eigenvalues --- 0.50994 0.51380 0.52432 0.52722 0.53428 Eigenvalues --- 0.55174 0.56272 0.56990 0.59552 0.61009 Eigenvalues --- 0.64775 0.67311 1.34773 Eigenvalue 1 is 5.46D-05 Eigenvector: D87 D88 D85 D86 D57 1 0.39753 0.38482 0.37287 0.36017 -0.16294 D25 D55 D53 D24 D23 1 0.15012 -0.14532 -0.14198 0.13834 0.13439 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-1.50050263D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38858 0.61142 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002651 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 -0.00000 -0.00000 -0.00000 3.29531 R2 3.24083 0.00000 0.00000 -0.00000 0.00000 3.24083 R3 2.54102 -0.00000 -0.00000 0.00000 -0.00000 2.54102 R4 2.55794 0.00000 0.00000 0.00000 0.00000 2.55794 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60610 -0.00000 0.00000 -0.00000 -0.00000 2.60610 R7 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R8 2.49690 -0.00000 -0.00000 -0.00000 -0.00000 2.49689 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53144 0.00000 0.00000 -0.00000 0.00000 2.53144 R12 2.74701 0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 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0.00000 0.00000 2.51985 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.04989 0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 -0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 -0.00000 0.00000 0.00000 2.04781 R41 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 -0.00000 -0.00000 -0.00000 2.64082 R44 2.70927 -0.00000 -0.00000 -0.00000 -0.00000 2.70927 R45 2.61590 -0.00000 -0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 -0.00000 0.00000 0.00000 2.04566 A1 1.55364 0.00000 0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 -0.00000 -0.00000 0.00000 0.00000 1.86980 A3 1.79678 0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79616 -0.00000 -0.00000 0.00000 0.00000 1.79616 A5 1.90786 -0.00000 -0.00000 0.00000 -0.00000 1.90786 A6 2.09492 0.00000 -0.00000 0.00000 0.00000 2.09492 A7 2.28028 0.00000 0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 0.00000 -0.00000 0.00000 0.00000 1.95486 A9 1.99789 0.00000 -0.00000 -0.00000 -0.00000 1.99789 A10 2.15941 0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12589 -0.00000 -0.00000 0.00000 -0.00000 2.12589 A12 1.92604 -0.00000 -0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93105 -0.00000 0.00000 -0.00000 -0.00000 1.93105 A16 1.88965 0.00000 0.00000 -0.00000 -0.00000 1.88965 A17 1.90190 0.00000 0.00000 0.00000 0.00000 1.90190 A18 1.96151 0.00000 0.00000 -0.00000 -0.00000 1.96151 A19 1.87389 0.00000 -0.00000 0.00000 0.00000 1.87389 A20 1.90506 -0.00000 0.00000 0.00000 0.00000 1.90506 A21 1.97114 -0.00000 -0.00000 0.00000 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2.12815 0.00000 0.00000 -0.00000 -0.00000 2.12815 A41 2.05348 0.00000 0.00000 -0.00000 -0.00000 2.05348 A42 2.11354 -0.00000 0.00000 -0.00000 -0.00000 2.11354 A43 2.10864 -0.00000 -0.00000 0.00000 0.00000 2.10864 A44 2.18929 0.00000 0.00000 -0.00000 -0.00000 2.18929 A45 2.02630 -0.00000 0.00000 0.00000 0.00000 2.02630 A46 2.14647 -0.00000 0.00000 -0.00000 -0.00000 2.14647 A47 1.92983 0.00000 0.00000 0.00000 0.00000 1.92983 A48 1.94079 -0.00000 -0.00000 0.00000 0.00000 1.94079 A49 1.98896 0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19489 0.00000 0.00000 -0.00000 -0.00000 2.19489 A51 2.09905 -0.00000 -0.00000 0.00000 0.00000 2.09905 A52 1.93382 -0.00000 -0.00000 0.00000 0.00000 1.93382 A53 2.10020 0.00000 0.00000 -0.00000 0.00000 2.10020 A54 2.24914 -0.00000 -0.00000 -0.00000 -0.00000 2.24914 A55 1.99344 -0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 -0.00000 -0.00000 -0.00000 -0.00000 2.07771 A57 2.21203 0.00000 -0.00000 0.00000 0.00000 2.21203 A58 2.12019 0.00000 -0.00000 0.00000 0.00000 2.12019 A59 2.08866 0.00000 -0.00000 0.00000 -0.00000 2.08866 A60 2.07433 -0.00000 0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 -0.00000 -0.00000 -0.00000 -0.00000 2.10874 A62 2.10157 -0.00000 -0.00000 -0.00000 -0.00000 2.10157 A63 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 A64 2.09030 0.00000 -0.00000 0.00000 0.00000 2.09030 A65 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A66 2.09412 0.00000 -0.00000 -0.00000 -0.00000 2.09412 A67 2.09399 0.00000 0.00000 -0.00000 -0.00000 2.09399 A68 2.09391 -0.00000 -0.00000 -0.00000 -0.00000 2.09391 A69 2.09528 -0.00000 0.00000 0.00000 0.00000 2.09528 A70 2.09018 0.00000 0.00000 0.00000 0.00000 2.09018 A71 2.09368 0.00000 -0.00000 -0.00000 -0.00000 2.09368 A72 2.09932 -0.00000 0.00000 -0.00000 -0.00000 2.09932 A73 2.10883 -0.00000 -0.00000 -0.00000 -0.00000 2.10883 A74 2.07645 -0.00000 -0.00000 -0.00000 -0.00000 2.07645 A75 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 A76 3.14156 0.00000 -0.00000 0.00000 0.00000 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-0.00001 3.04230 D55 -2.52081 0.00000 0.00000 -0.00001 -0.00000 -2.52081 D56 0.49079 0.00000 0.00000 -0.00000 -0.00000 0.49078 D57 1.19139 0.00000 0.00000 -0.00001 -0.00001 1.19138 D58 -2.08021 0.00000 0.00000 -0.00001 -0.00001 -2.08022 D59 -0.21487 -0.00000 0.00000 -0.00000 -0.00000 -0.21488 D60 -2.56671 -0.00000 0.00000 -0.00000 -0.00000 -2.56671 D61 2.31336 -0.00000 -0.00000 0.00000 0.00000 2.31336 D62 -0.03848 -0.00000 -0.00000 0.00000 0.00000 -0.03848 D63 3.13313 0.00000 0.00000 -0.00000 -0.00000 3.13313 D64 -0.20400 -0.00000 -0.00000 -0.00000 -0.00000 -0.20400 D65 -0.02304 -0.00000 -0.00000 -0.00000 -0.00000 -0.02304 D66 2.92301 -0.00000 -0.00000 -0.00000 -0.00000 2.92301 D67 -2.84901 0.00000 0.00000 -0.00000 -0.00000 -2.84901 D68 0.46869 -0.00000 0.00000 -0.00001 -0.00000 0.46869 D69 0.48420 0.00000 0.00000 -0.00000 -0.00000 0.48420 D70 -2.48129 0.00000 0.00000 -0.00001 -0.00000 -2.48129 D71 -0.25702 -0.00000 -0.00000 0.00000 0.00000 -0.25702 D72 2.69608 0.00000 -0.00000 0.00001 0.00000 2.69608 D73 2.76701 0.00000 -0.00000 0.00000 0.00000 2.76701 D74 -0.24009 -0.00000 -0.00000 0.00000 0.00000 -0.24009 D75 -0.09116 -0.00000 -0.00000 0.00003 0.00003 -0.09113 D76 3.02333 0.00000 -0.00000 0.00003 0.00002 3.02336 D77 1.24783 -0.00000 -0.00000 0.00003 0.00003 1.24785 D78 -1.92087 0.00000 -0.00000 0.00003 0.00003 -1.92084 D79 -2.68776 -0.00000 -0.00000 0.00003 0.00003 -2.68773 D80 0.42673 -0.00000 -0.00000 0.00002 0.00002 0.42676 D81 0.00534 0.00000 0.00000 -0.00000 0.00000 0.00534 D82 -3.13557 0.00000 0.00000 0.00000 0.00000 -3.13557 D83 3.13997 0.00000 -0.00000 -0.00000 -0.00000 3.13997 D84 -0.00094 -0.00000 -0.00000 -0.00000 -0.00000 -0.00094 D85 3.14119 -0.00000 -0.00002 -0.00002 -0.00004 3.14115 D86 -0.00042 -0.00000 -0.00002 -0.00002 -0.00004 -0.00045 D87 -0.00111 -0.00000 -0.00002 -0.00002 -0.00004 -0.00115 D88 3.14047 -0.00000 -0.00002 -0.00002 -0.00004 3.14043 D89 -3.14151 0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D90 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D91 0.00010 0.00000 -0.00000 -0.00000 -0.00000 0.00010 D92 -3.14134 -0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D93 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D94 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D95 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D96 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00023 -0.00000 0.00000 -0.00000 0.00000 -0.00023 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D100 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14127 0.00000 -0.00000 0.00000 -0.00000 -3.14127 D103 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D104 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D105 0.00012 0.00000 -0.00000 -0.00000 -0.00000 0.00012 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 0.00000 -0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00005 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 0.000027 0.000004 NO Predicted change in Energy=-2.867484D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733018 5.276209 7.319079 2 9 0 -1.124215 7.878373 3.771797 3 9 0 3.834130 9.718474 3.960907 4 8 0 3.139153 5.677426 4.877610 5 1 0 3.376340 5.429707 3.957942 6 7 0 5.318606 7.406538 0.969546 7 7 0 4.495100 6.001982 2.519042 8 7 0 4.997056 7.113112 3.110129 9 7 0 2.016964 7.547546 8.471804 10 7 0 -0.448118 9.374183 15.437724 11 6 0 4.708262 6.228174 1.237137 12 6 0 5.478250 7.936444 2.169357 13 6 0 4.934062 7.260104 4.554960 14 6 0 3.530431 6.987307 5.059260 15 6 0 2.380805 8.044512 4.920496 16 6 0 1.044590 7.520253 4.566453 17 6 0 0.090853 8.347801 4.105448 18 6 0 0.283444 9.778335 4.193782 19 6 0 1.558910 10.217515 4.182569 20 6 0 2.589581 9.395869 4.384299 21 6 0 3.039585 7.615156 6.291355 22 6 0 2.290490 6.927911 7.363244 23 6 0 1.090027 5.482129 8.895558 24 6 0 1.333204 6.743671 9.357345 25 6 0 0.942605 7.293544 10.668630 26 6 0 0.246577 6.522459 11.606391 27 6 0 -0.113236 7.052145 12.832566 28 6 0 0.221107 8.374178 13.142844 29 6 0 0.916150 9.154751 12.215202 30 6 0 1.270835 8.614307 10.991134 31 6 0 -0.149269 8.927527 14.412518 32 1 0 4.413414 5.519019 0.476982 33 1 0 5.925070 8.892340 2.399086 34 1 0 0.837692 6.466668 4.694725 35 1 0 -0.579359 10.398558 4.430565 36 1 0 3.646634 8.420324 6.691221 37 1 0 0.580458 4.667279 9.387240 38 1 0 -0.020376 5.496230 11.383022 39 1 0 -0.652226 6.446710 13.551855 40 1 0 1.175106 10.179304 12.455959 41 1 0 1.809154 9.212567 10.267158 42 1 0 5.278724 8.256724 4.810835 43 1 0 5.595415 6.522632 5.016221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245784 0.000000 3 F 5.951950 5.292156 0.000000 4 O 2.845867 4.923749 4.201595 0.000000 5 H 3.744503 5.126949 4.313131 0.981535 0.000000 6 N 7.596796 7.041675 4.061645 4.797167 4.075632 7 N 5.585356 6.055324 4.040813 2.739849 1.910381 8 N 5.634129 6.204304 2.977269 2.938875 2.485832 9 N 2.562884 5.662732 5.325712 4.204151 5.167987 10 N 9.352174 11.780850 12.254530 11.749491 12.726773 11 C 6.837274 6.570041 4.512784 4.002308 3.132785 12 C 6.900960 6.794390 3.014700 4.231923 3.728377 13 C 4.671496 6.139896 2.757958 2.414678 2.476546 14 C 3.356387 4.910936 2.959372 1.379088 1.913834 15 C 3.719722 3.692192 2.415597 2.485965 2.958851 16 C 3.617542 2.337401 3.602832 2.807138 3.190254 17 C 4.739073 1.344647 3.988954 4.125442 4.396755 18 C 5.669028 2.401965 3.558817 5.043823 5.341553 19 C 5.855298 3.583222 2.339829 4.857228 5.126072 20 C 5.130130 4.058353 1.353601 3.791068 4.065859 21 C 2.869496 4.873879 3.238246 2.400705 3.214717 22 C 1.743802 5.045997 4.663256 2.909006 3.875534 23 C 1.714972 6.074355 7.058859 4.514528 5.441509 24 C 2.543192 6.206836 6.650235 4.946348 5.920680 25 C 3.989221 7.223578 7.696411 6.400982 7.377688 26 C 4.705709 8.068361 9.029866 7.372759 8.335964 27 C 6.079568 9.154358 10.069624 8.703402 9.673075 28 C 6.767535 9.480097 9.958365 9.170690 10.148292 29 C 6.299396 8.779711 8.773014 8.418657 9.386736 30 C 4.984025 7.641774 7.563977 7.034988 8.002538 31 C 8.197073 10.736675 11.212905 10.596761 11.574230 32 H 7.352399 6.862048 5.487142 4.584143 3.633261 33 H 7.406486 7.252922 2.737483 4.923422 4.573388 34 H 3.017620 2.587236 4.482340 2.439892 2.839519 35 H 6.318945 2.661236 4.490209 6.026298 6.368705 36 H 3.733844 5.619409 3.029020 3.327193 4.060500 37 H 2.444684 6.689562 8.096051 5.282431 6.154309 38 H 4.431527 8.051324 9.368689 7.234351 8.165409 39 H 6.775468 9.895554 11.082333 9.497836 10.454989 40 H 7.123142 9.273395 8.913399 9.030823 9.981002 41 H 4.918524 7.250824 6.642685 6.581287 7.521456 42 H 5.267522 6.497721 2.223947 3.351865 3.512623 43 H 4.666351 6.967070 3.798581 2.601309 2.690489 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184397 1.354974 0.000000 9 N 8.197842 6.630634 6.149572 0.000000 10 N 15.698883 14.237258 13.664991 7.611654 0.000000 11 C 1.353761 1.319045 2.091558 7.830979 15.431860 12 C 1.321300 2.197955 1.339581 7.200874 14.602688 13 C 3.608949 2.433212 1.453655 4.892213 12.323626 14 C 4.483200 2.890356 2.442524 3.774906 11.368314 15 C 4.964644 3.795939 3.315072 3.604324 10.971916 16 C 5.587297 4.289879 4.231859 4.024677 11.128781 17 C 6.168408 5.236119 5.156156 4.838944 11.391420 18 C 6.432260 5.899461 5.522305 5.126693 11.274961 19 C 5.688623 5.399931 4.754818 5.073075 11.463764 20 C 4.802661 4.316093 3.553931 4.522377 11.463259 21 C 5.793023 4.353298 3.768812 2.409291 9.945568 22 C 7.090694 5.402216 5.044678 1.299104 8.870257 23 C 9.187269 7.247395 7.169112 2.303199 7.766203 24 C 9.310102 7.570342 7.251759 1.377652 6.860300 25 C 10.641165 8.983548 8.579164 2.458619 5.385855 26 C 11.817342 10.044937 9.752046 3.743088 4.826391 27 C 13.052270 11.344972 10.983832 4.878464 3.505832 28 C 13.232914 11.694422 11.182815 5.072183 2.591206 29 C 12.202568 10.805756 10.184519 4.219944 3.506284 30 C 10.875449 9.433794 8.845821 2.835791 4.827461 31 C 14.591935 13.098998 12.550727 6.472171 1.157524 32 H 2.150517 2.099985 3.132928 8.589242 16.196315 33 H 2.149183 3.226976 2.128954 7.345725 14.520874 34 H 5.902450 4.280907 4.497682 4.101866 11.203525 35 H 7.464371 6.980970 6.605612 5.585766 11.055502 36 H 6.046555 4.896464 4.044337 2.566718 9.704543 37 H 10.040476 8.017356 8.055467 3.346268 7.734422 38 H 11.857255 9.960695 9.809673 4.102906 5.626908 39 H 13.960180 12.182599 11.890674 5.843230 3.488304 40 H 12.521762 11.278950 10.552411 4.848543 3.489126 41 H 10.100673 8.806558 8.111319 2.457392 5.644126 42 H 3.934452 3.309116 2.068716 4.954261 12.123374 43 H 4.151325 2.778070 2.083240 5.079056 12.379958 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538637 0.000000 14 C 4.070895 3.611979 1.516217 0.000000 15 C 4.720515 4.144226 2.695928 1.567985 0.000000 16 C 5.116278 5.057334 3.898179 2.589652 1.478400 17 C 5.834423 5.739487 4.984157 3.819869 2.449524 18 C 6.397218 5.871700 5.300960 4.368273 2.816590 19 C 5.874422 4.961606 4.502955 3.884550 2.437620 20 C 4.942441 3.921772 3.176036 2.672441 1.468761 21 C 5.500302 4.800123 2.594258 1.467374 1.580378 22 C 6.623023 6.177007 3.871082 2.617122 2.687373 23 C 8.502918 8.397735 6.064535 4.789397 4.902350 24 C 8.808776 8.382797 6.024598 4.833292 4.740811 25 C 10.211182 9.655208 7.301356 6.185116 5.972723 26 C 11.292239 10.882434 8.499372 7.339259 7.181419 27 C 12.584901 12.072727 9.697279 8.585150 8.354992 28 C 12.902935 12.175655 9.859252 8.844172 8.507643 29 C 11.977599 11.100272 8.855089 7.920846 7.522672 30 C 10.613670 9.797224 7.528442 6.552865 6.197528 31 C 14.299397 13.510966 11.215703 10.236605 9.863036 32 H 1.080589 3.137189 4.464567 4.892116 5.500403 33 H 3.150956 1.079889 2.879945 4.054623 4.431493 34 H 5.195489 5.483841 4.174844 2.766731 2.218505 35 H 7.453122 6.918793 6.345327 5.377943 3.813678 36 H 5.973241 4.902674 2.750853 2.174935 2.208852 37 H 9.268189 9.315237 7.001966 5.728550 5.882071 38 H 11.217608 11.003688 8.618592 7.404155 7.350079 39 H 13.432604 13.013966 10.621316 9.482144 9.287229 40 H 12.407924 11.373727 9.223734 8.393305 7.924283 41 H 9.942469 8.981377 6.797526 5.919188 5.502539 42 H 4.148706 2.668295 1.085134 2.174778 2.907747 43 H 3.892971 3.180759 1.092710 2.117058 3.557949 16 17 18 19 20 16 C 0.000000 17 C 1.344238 0.000000 18 C 2.411879 1.446140 0.000000 19 C 2.772565 2.378439 1.349006 0.000000 20 C 2.436824 2.723939 2.345387 1.333447 0.000000 21 C 2.638996 3.742991 4.083560 3.662192 2.647698 22 C 3.118521 4.179441 4.711543 4.633940 3.879998 23 C 4.785098 5.670589 6.419865 6.697462 6.157717 24 C 4.861998 5.630195 6.080589 6.236733 5.774411 25 C 6.107238 6.701664 6.966515 7.141318 6.828259 26 C 7.154938 7.721417 8.096226 8.395761 8.118176 27 C 8.359922 8.825133 9.067417 9.361521 9.174501 28 C 8.658048 9.038373 9.058766 9.245222 9.130478 29 C 7.822495 8.191483 8.070461 8.128087 8.011339 30 C 6.521094 6.991142 6.966627 7.000701 6.782345 31 C 10.017520 10.326153 10.263220 10.451497 10.406047 32 H 5.663718 6.312869 7.000931 6.629890 5.798574 33 H 5.513546 6.102973 5.986139 4.899005 3.914090 34 H 1.081342 2.108004 3.394890 3.853741 3.427200 35 H 3.307615 2.181855 1.088657 2.160202 3.324110 36 H 3.477844 4.397165 4.403685 3.725832 2.718628 37 H 5.620930 6.456259 7.292676 7.671446 7.171161 38 H 7.190023 7.817091 8.373404 8.753925 8.426220 39 H 9.207015 9.664416 9.977411 10.338840 10.161247 40 H 8.326578 8.617485 8.319820 8.282376 8.232024 41 H 5.995542 6.455002 6.287589 6.172096 5.937230 42 H 4.304649 5.236399 5.258219 4.251639 2.951453 43 H 4.680550 5.870346 6.284349 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864287 3.588322 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447337 6.306966 5.211373 4.269112 2.794650 29 C 6.478525 5.512633 4.953627 3.762258 2.420057 30 C 5.120029 4.128585 3.772886 2.484439 1.398628 31 C 8.822947 7.722898 6.621440 5.702782 4.228332 32 H 6.331520 7.342506 9.050895 9.478836 10.911698 33 H 5.010687 6.458484 8.786998 8.609261 9.786034 34 H 2.952387 3.073168 4.322035 4.697051 6.031771 35 H 4.930175 5.374201 6.847941 6.425672 7.132386 36 H 1.084757 2.125567 4.475302 3.907856 4.939756 37 H 4.931712 3.482991 1.079533 2.208829 2.944551 38 H 6.307002 4.852672 2.724090 2.737088 2.160561 39 H 8.228584 6.869501 5.064283 4.650165 3.402000 40 H 6.932062 6.144216 5.894671 4.629252 3.402384 41 H 4.457879 3.726131 4.039133 2.673898 2.143534 42 H 2.759944 4.148503 6.475224 6.207029 7.351422 43 H 3.058079 4.073732 6.035762 6.087747 7.361567 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783512 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716906 2.452469 1.433682 2.452539 3.717616 32 H 11.926156 13.247698 13.643733 12.776354 11.401931 33 H 11.074118 12.194464 12.175057 11.023351 9.775607 34 H 6.937122 8.214103 8.682712 7.986834 6.666688 35 H 8.197488 9.055902 8.980126 8.023975 7.046122 36 H 6.270660 7.329710 7.304779 6.205585 4.916432 37 H 2.911667 4.247243 5.289121 5.314835 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402930 3.867032 40 H 3.867357 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631904 9.740247 9.747597 8.640784 7.374763 43 H 8.487662 9.693520 9.917329 8.980473 7.666595 31 32 33 34 35 31 C 0.000000 32 H 15.054407 0.000000 33 H 13.461849 4.166399 0.000000 34 H 10.073004 5.610097 6.085660 0.000000 35 H 10.098925 8.022999 6.978768 4.187789 0.000000 36 H 8.618849 6.900891 4.882263 3.961430 5.184881 37 H 6.628396 9.737028 9.759626 5.032262 7.665596 38 H 4.579111 11.772881 11.295707 6.812587 8.525370 39 H 2.673604 14.052532 13.176729 8.981592 9.940842 40 H 2.673768 13.255218 11.196389 8.610126 8.217857 41 H 4.593547 10.782951 8.885374 6.287743 6.416961 42 H 11.050131 5.198661 2.576491 4.789629 6.248935 43 H 11.272768 4.796776 3.545925 4.768902 7.313934 36 37 38 39 40 36 H 0.000000 37 H 5.545746 0.000000 38 H 6.634024 2.243058 0.000000 39 H 8.333286 4.693603 2.450813 0.000000 40 H 6.514190 6.336645 4.950914 4.297952 0.000000 41 H 4.097719 4.789947 4.289929 4.949505 2.475368 42 H 2.495262 7.476717 8.882253 10.717171 8.887290 43 H 3.194466 6.906369 8.551418 10.578083 9.394684 41 42 43 41 H 0.000000 42 H 6.536284 0.000000 43 H 7.010268 1.774698 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): 0.3202115 0.0637646 0.0616383 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 2859.4096370102 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000050 -0.000030 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1756. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2540 1396. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1756. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 2333 1819. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000001123 0.000000119 -0.000000627 2 9 0.000000667 0.000001947 -0.000000455 3 9 0.000001411 -0.000000053 0.000000727 4 8 -0.000000492 -0.000000286 -0.000000030 5 1 -0.000000423 0.000000245 -0.000000154 6 7 0.000001091 -0.000000092 0.000000291 7 7 0.000000212 -0.000000232 0.000000139 8 7 0.000000351 -0.000000476 0.000000275 9 7 -0.000000271 -0.000000188 0.000000061 10 7 -0.000000908 -0.000000437 0.000000489 11 6 0.000000201 0.000000247 0.000000323 12 6 0.000000873 -0.000000543 0.000000464 13 6 0.000000297 -0.000000693 0.000000353 14 6 0.000000062 0.000000193 0.000000061 15 6 0.000000526 -0.000000019 -0.000000042 16 6 0.000000455 0.000000916 -0.000000140 17 6 0.000000614 0.000001369 -0.000000273 18 6 0.000001203 0.000001375 0.000000123 19 6 0.000001588 0.000000555 0.000000369 20 6 0.000001003 0.000000487 0.000000504 21 6 -0.000000008 -0.000000410 0.000000329 22 6 -0.000000226 -0.000000087 -0.000000162 23 6 -0.000001112 -0.000000028 -0.000000487 24 6 -0.000000768 -0.000000113 -0.000000343 25 6 -0.000000733 -0.000000283 -0.000000244 26 6 -0.000001208 -0.000000206 -0.000000512 27 6 -0.000001166 -0.000000424 -0.000000545 28 6 -0.000000759 -0.000000541 -0.000000211 29 6 -0.000000141 -0.000000387 -0.000000058 30 6 -0.000000208 -0.000000312 0.000000101 31 6 -0.000000351 -0.000000433 -0.000000543 32 1 0.000000223 0.000000349 -0.000000010 33 1 0.000001239 -0.000000701 0.000000821 34 1 -0.000000076 0.000001006 -0.000000427 35 1 0.000001544 0.000001573 0.000000146 36 1 0.000000364 -0.000000571 0.000000324 37 1 -0.000001540 0.000000194 -0.000000824 38 1 -0.000001546 0.000000079 -0.000000721 39 1 -0.000001522 -0.000000158 -0.000000660 40 1 0.000000146 -0.000000631 0.000000325 41 1 0.000000067 -0.000000496 0.000000292 42 1 0.000000659 -0.000000890 0.000000651 43 1 -0.000000217 -0.000000965 0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001947 RMS 0.000000663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000622 RMS 0.000000084 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 106 109 111 116 117 118 124 157 DE= -2.09D-11 DEPred=-2.87D-11 R= 7.30D-01 Trust test= 7.30D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00017 0.00059 0.00253 0.00337 0.00643 Eigenvalues --- 0.01019 0.01292 0.01395 0.01642 0.01821 Eigenvalues --- 0.01863 0.01889 0.01933 0.01981 0.02035 Eigenvalues --- 0.02086 0.02128 0.02169 0.02185 0.02208 Eigenvalues --- 0.02219 0.02233 0.02290 0.02299 0.02408 Eigenvalues --- 0.02469 0.02520 0.02542 0.02668 0.02810 Eigenvalues --- 0.03014 0.03314 0.03549 0.03807 0.05403 Eigenvalues --- 0.05560 0.05659 0.06178 0.06552 0.06869 Eigenvalues --- 0.07245 0.07841 0.09161 0.09678 0.12096 Eigenvalues --- 0.13043 0.13953 0.14715 0.15744 0.15850 Eigenvalues --- 0.15942 0.15949 0.16002 0.16012 0.16057 Eigenvalues --- 0.16338 0.17404 0.18559 0.20405 0.20573 Eigenvalues --- 0.21966 0.22132 0.22617 0.22715 0.23633 Eigenvalues --- 0.23949 0.24225 0.24330 0.24452 0.24940 Eigenvalues --- 0.25081 0.25164 0.25742 0.26311 0.28227 Eigenvalues --- 0.28793 0.29465 0.30473 0.31638 0.32119 Eigenvalues --- 0.32464 0.33477 0.34373 0.34947 0.35049 Eigenvalues --- 0.35183 0.35247 0.35367 0.35412 0.35478 Eigenvalues --- 0.35516 0.35567 0.35692 0.35858 0.35958 Eigenvalues --- 0.36041 0.36134 0.36349 0.40620 0.42015 Eigenvalues --- 0.42750 0.42846 0.43452 0.46040 0.46650 Eigenvalues --- 0.46844 0.47117 0.48277 0.49217 0.49972 Eigenvalues --- 0.51048 0.51286 0.51431 0.52637 0.53389 Eigenvalues --- 0.54789 0.55750 0.57009 0.59627 0.60815 Eigenvalues --- 0.64784 0.66451 1.28166 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-8.44933916D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68857 0.31143 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001911 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.24083 -0.00000 -0.00000 -0.00000 -0.00000 3.24083 R3 2.54102 -0.00000 0.00000 -0.00000 -0.00000 2.54101 R4 2.55794 0.00000 -0.00000 0.00000 -0.00000 2.55794 R5 1.85483 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60610 0.00000 0.00000 0.00000 0.00000 2.60610 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49689 -0.00000 0.00000 0.00000 0.00000 2.49690 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 -0.00000 -0.00000 2.49263 R11 2.53144 0.00000 -0.00000 0.00000 0.00000 2.53144 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60338 0.00000 -0.00000 0.00000 0.00000 2.60338 R15 2.18740 0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 0.00000 -0.00000 2.04069 R18 2.86523 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05061 -0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06492 -0.00000 -0.00000 -0.00000 -0.00000 2.06492 R21 2.96306 0.00000 -0.00000 -0.00000 -0.00000 2.96306 R22 2.77293 -0.00000 0.00000 -0.00000 -0.00000 2.77293 R23 2.79377 -0.00000 0.00000 -0.00000 -0.00000 2.79377 R24 2.77556 0.00000 0.00000 -0.00000 -0.00000 2.77556 R25 2.98648 -0.00000 0.00000 0.00000 0.00000 2.98648 R26 2.54024 0.00000 0.00000 0.00000 0.00000 2.54024 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73281 0.00000 0.00000 0.00000 0.00000 2.73281 R29 2.54925 0.00000 -0.00000 0.00000 0.00000 2.54925 R30 2.05726 -0.00000 0.00000 0.00000 0.00000 2.05726 R31 2.51985 -0.00000 -0.00000 -0.00000 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-0.00000 2.69608 D73 2.76701 0.00000 -0.00000 0.00000 0.00000 2.76701 D74 -0.24009 0.00000 -0.00000 0.00001 0.00001 -0.24008 D75 -0.09113 0.00000 -0.00001 0.00002 0.00002 -0.09112 D76 3.02336 0.00000 -0.00001 0.00002 0.00001 3.02337 D77 1.24785 0.00000 -0.00001 0.00002 0.00001 1.24786 D78 -1.92084 -0.00000 -0.00001 0.00002 0.00001 -1.92083 D79 -2.68773 0.00000 -0.00001 0.00002 0.00001 -2.68772 D80 0.42676 0.00000 -0.00001 0.00002 0.00001 0.42677 D81 0.00534 -0.00000 -0.00000 -0.00000 -0.00000 0.00534 D82 -3.13557 -0.00000 -0.00000 -0.00000 -0.00000 -3.13557 D83 3.13997 -0.00000 0.00000 -0.00001 -0.00000 3.13996 D84 -0.00094 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D85 3.14115 0.00000 0.00001 -0.00004 -0.00003 3.14112 D86 -0.00045 0.00000 0.00001 -0.00004 -0.00003 -0.00048 D87 -0.00115 0.00000 0.00001 -0.00004 -0.00003 -0.00118 D88 3.14043 0.00000 0.00001 -0.00004 -0.00003 3.14040 D89 -3.14151 0.00000 0.00000 -0.00000 0.00000 -3.14151 D90 0.00024 0.00000 0.00000 -0.00000 -0.00000 0.00024 D91 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D92 -3.14134 0.00000 0.00000 -0.00001 -0.00000 -3.14134 D93 -3.14143 -0.00000 -0.00000 -0.00000 -0.00000 -3.14143 D94 0.00010 0.00000 -0.00000 -0.00000 -0.00000 0.00010 D95 0.00015 -0.00000 -0.00000 0.00000 0.00000 0.00015 D96 -3.14151 0.00000 -0.00000 0.00000 0.00000 -3.14151 D97 -0.00023 0.00000 -0.00000 0.00000 0.00000 -0.00023 D98 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14121 0.00000 -0.00000 0.00000 0.00000 3.14122 D100 -0.00026 -0.00000 -0.00000 0.00000 0.00000 -0.00025 D101 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D102 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14158 -0.00000 -0.00000 0.00000 0.00000 3.14159 D104 0.00020 -0.00000 -0.00000 0.00000 0.00000 0.00020 D105 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D106 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14151 -0.00000 -0.00000 0.00000 0.00000 3.14151 D108 -0.00022 -0.00000 -0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 -0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.356621D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733054 5.276205 7.319090 2 9 0 -1.124220 7.878369 3.771823 3 9 0 3.834126 9.718477 3.960904 4 8 0 3.139158 5.677429 4.877616 5 1 0 3.376336 5.429712 3.957946 6 7 0 5.318601 7.406529 0.969533 7 7 0 4.495083 6.001985 2.519035 8 7 0 4.997050 7.113112 3.110119 9 7 0 2.016970 7.547551 8.471805 10 7 0 -0.448159 9.374181 15.437713 11 6 0 4.708243 6.228172 1.237130 12 6 0 5.478252 7.936436 2.169343 13 6 0 4.934064 7.260107 4.554950 14 6 0 3.530436 6.987312 5.059259 15 6 0 2.380809 8.044513 4.920497 16 6 0 1.044591 7.520252 4.566465 17 6 0 0.090849 8.347799 4.105466 18 6 0 0.283441 9.778333 4.193798 19 6 0 1.558906 10.217515 4.182575 20 6 0 2.589579 9.395870 4.384301 21 6 0 3.039595 7.615161 6.291357 22 6 0 2.290506 6.927914 7.363247 23 6 0 1.090061 5.482123 8.895569 24 6 0 1.333219 6.743672 9.357348 25 6 0 0.942610 7.293545 10.668630 26 6 0 0.246558 6.522465 11.606378 27 6 0 -0.113265 7.052152 12.832550 28 6 0 0.221092 8.374180 13.142837 29 6 0 0.916158 9.154747 12.215208 30 6 0 1.270853 8.614303 10.991143 31 6 0 -0.149295 8.927529 14.412508 32 1 0 4.413387 5.519018 0.476977 33 1 0 5.925084 8.892327 2.399069 34 1 0 0.837696 6.466667 4.694739 35 1 0 -0.579361 10.398556 4.430589 36 1 0 3.646644 8.420331 6.691218 37 1 0 0.580506 4.667267 9.387255 38 1 0 -0.020408 5.496242 11.383000 39 1 0 -0.652274 6.446721 13.551829 40 1 0 1.175124 10.179296 12.455973 41 1 0 1.809190 9.212559 10.267177 42 1 0 5.278730 8.256727 4.810822 43 1 0 5.595418 6.522634 5.016208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245796 0.000000 3 F 5.951949 5.292159 0.000000 4 O 2.845857 4.923750 4.201596 0.000000 5 H 3.744493 5.126945 4.313129 0.981535 0.000000 6 N 7.596795 7.041691 4.061658 4.797173 4.075637 7 N 5.585345 6.055317 4.040811 2.739849 1.910381 8 N 5.634123 6.204307 2.977273 2.938877 2.485833 9 N 2.562884 5.662715 5.325711 4.204147 5.167982 10 N 9.352173 11.780810 12.254535 11.749487 12.726768 11 C 6.837268 6.570042 4.512788 4.002310 3.132788 12 C 6.900959 6.794406 3.014716 4.231929 3.728381 13 C 4.671488 6.139898 2.757958 2.414678 2.476546 14 C 3.356383 4.910937 2.959370 1.379089 1.913832 15 C 3.719726 3.692192 2.415596 2.485964 2.958845 16 C 3.617551 2.337402 3.602832 2.807138 3.190248 17 C 4.739082 1.344647 3.988957 4.125443 4.396750 18 C 5.669037 2.401965 3.558818 5.043822 5.341548 19 C 5.855305 3.583223 2.339829 4.857227 5.126067 20 C 5.130133 4.058355 1.353601 3.791068 4.065855 21 C 2.869495 4.873878 3.238244 2.400704 3.214714 22 C 1.743803 5.045993 4.663254 2.909001 3.875528 23 C 1.714972 6.074356 7.058859 4.514519 5.441499 24 C 2.543192 6.206822 6.650234 4.946341 5.920672 25 C 3.989221 7.223555 7.696411 6.400975 7.377680 26 C 4.705707 8.068319 9.029862 7.372751 8.335954 27 C 6.079566 9.154312 10.069621 8.703395 9.673066 28 C 6.767534 9.480063 9.958365 9.170684 10.148285 29 C 6.299396 8.779694 8.773019 8.418653 9.386732 30 C 4.984026 7.641764 7.563982 7.034984 8.002534 31 C 8.197072 10.736638 11.212906 10.596755 11.574224 32 H 7.352391 6.862044 5.487144 4.584145 3.633263 33 H 7.406488 7.252948 2.737509 4.923428 4.573393 34 H 3.017629 2.587237 4.482340 2.439891 2.839512 35 H 6.318954 2.661238 4.490210 6.026297 6.368700 36 H 3.733843 5.619407 3.029017 3.327191 4.060498 37 H 2.444684 6.689570 8.096051 5.282420 6.154297 38 H 4.431525 8.051270 9.368682 7.234342 8.165398 39 H 6.775465 9.895497 11.082328 9.497827 10.454979 40 H 7.123142 9.273387 8.913407 9.030820 9.980999 41 H 4.918526 7.250833 6.642695 6.581286 7.521454 42 H 5.267517 6.497726 2.223950 3.351866 3.512623 43 H 4.666338 6.967069 3.798582 2.601306 2.690488 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197849 6.630632 6.149577 0.000000 10 N 15.698898 14.237260 13.665003 7.611656 0.000000 11 C 1.353761 1.319045 2.091558 7.830979 15.431863 12 C 1.321300 2.197955 1.339581 7.200884 14.602708 13 C 3.608950 2.433213 1.453655 4.892219 12.323642 14 C 4.483206 2.890354 2.442525 3.774906 11.368319 15 C 4.964652 3.795931 3.315072 3.604321 10.971914 16 C 5.587308 4.289871 4.231860 4.024667 11.128764 17 C 6.168424 5.236113 5.156159 4.838931 11.391392 18 C 6.432277 5.899455 5.522307 5.126680 11.274936 19 C 5.688637 5.399925 4.754820 5.073067 11.463753 20 C 4.802674 4.316088 3.553933 4.522373 11.463256 21 C 5.793031 4.353296 3.768814 2.409291 9.945572 22 C 7.090699 5.402212 5.044679 1.299104 8.870259 23 C 9.187270 7.247386 7.169109 2.303199 7.766201 24 C 9.310107 7.570337 7.251760 1.377652 6.860300 25 C 10.641172 8.983545 8.579168 2.458619 5.385855 26 C 11.817346 10.044932 9.752049 3.743088 4.826389 27 C 13.052276 11.344968 10.983838 4.878465 3.505830 28 C 13.232924 11.694421 11.182822 5.072183 2.591207 29 C 12.202581 10.805757 10.184528 4.219945 3.506287 30 C 10.875461 9.433794 8.845828 2.835793 4.827463 31 C 14.591946 13.098997 12.550736 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589239 16.196312 33 H 2.149184 3.226975 2.128953 7.345740 14.520903 34 H 5.902457 4.280898 4.497681 4.101856 11.203506 35 H 7.464388 6.980964 6.605615 5.585749 11.055466 36 H 6.046562 4.896463 4.044340 2.566724 9.704556 37 H 10.040475 8.017345 8.055462 3.346268 7.734418 38 H 11.857255 9.960688 9.809675 4.102906 5.626906 39 H 13.960184 12.182594 11.890679 5.843230 3.488301 40 H 12.521778 11.278953 10.552421 4.848544 3.489131 41 H 10.100688 8.806560 8.111327 2.457394 5.644128 42 H 3.934454 3.309116 2.068717 4.954271 12.123397 43 H 4.151322 2.778072 2.083239 5.079064 12.379980 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070896 3.611985 1.516218 0.000000 15 C 4.720513 4.144236 2.695928 1.567983 0.000000 16 C 5.116277 5.057346 3.898180 2.589652 1.478399 17 C 5.834423 5.739504 4.984159 3.819870 2.449525 18 C 6.397219 5.871718 5.300961 4.368272 2.816590 19 C 5.874421 4.961622 4.502956 3.884548 2.437620 20 C 4.942442 3.921787 3.176037 2.672440 1.468761 21 C 5.500303 4.800132 2.594260 1.467373 1.580379 22 C 6.623021 6.177013 3.871083 2.617120 2.687373 23 C 8.502912 8.397737 6.064532 4.789394 4.902352 24 C 8.808773 8.382804 6.024601 4.833291 4.740810 25 C 10.211180 9.655218 7.301363 6.185116 5.972721 26 C 11.292234 10.882443 8.499380 7.339258 7.181410 27 C 12.584897 12.072738 9.697290 8.585151 8.354984 28 C 12.902935 12.175670 9.859263 8.844173 8.507639 29 C 11.977602 11.100288 8.855099 7.920848 7.522674 30 C 10.613673 9.797238 7.528449 6.552867 6.197532 31 C 14.299398 13.510982 11.215716 10.236607 9.863032 32 H 1.080589 3.137188 4.464567 4.892116 5.500398 33 H 3.150956 1.079889 2.879945 4.054631 4.431510 34 H 5.195486 5.483849 4.174843 2.766730 2.218504 35 H 7.453123 6.918811 6.345328 5.377941 3.813678 36 H 5.973242 4.902682 2.750856 2.174934 2.208853 37 H 9.268181 9.315237 7.001961 5.728546 5.882074 38 H 11.217600 11.003694 8.618601 7.404153 7.350066 39 H 13.432599 13.013976 10.621327 9.482143 9.287217 40 H 12.407930 11.373745 9.223744 8.393309 7.924289 41 H 9.942476 8.981393 6.797532 5.919191 5.502551 42 H 4.148707 2.668297 1.085134 2.174780 2.907750 43 H 3.892971 3.180756 1.092710 2.117057 3.557947 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446141 0.000000 19 C 2.772565 2.378439 1.349006 0.000000 20 C 2.436825 2.723940 2.345387 1.333446 0.000000 21 C 2.638996 3.742991 4.083559 3.662191 2.647698 22 C 3.118519 4.179438 4.711540 4.633938 3.879997 23 C 4.785099 5.670591 6.419867 6.697466 6.157719 24 C 4.861990 5.630184 6.080580 6.236729 5.774409 25 C 6.107226 6.701646 6.966499 7.141311 6.828255 26 C 7.154916 7.721384 8.096195 8.395743 8.118165 27 C 8.359899 8.825098 9.067385 9.361503 9.174492 28 C 8.658031 9.038348 9.058743 9.245211 9.130474 29 C 7.822489 8.191472 8.070452 8.128086 8.011341 30 C 6.521092 6.991136 6.966624 7.000704 6.782349 31 C 10.017502 10.326125 10.263194 10.451485 10.406042 32 H 5.663712 6.312865 7.000928 6.629886 5.798572 33 H 5.513565 6.102999 5.986167 4.899033 3.914114 34 H 1.081343 2.108004 3.394890 3.853740 3.427200 35 H 3.307615 2.181855 1.088657 2.160202 3.324110 36 H 3.477844 4.397164 4.403681 3.725829 2.718626 37 H 5.620935 6.456266 7.292684 7.671453 7.171165 38 H 7.189993 7.817049 8.373366 8.753900 8.426205 39 H 9.206986 9.664373 9.977371 10.338816 10.161233 40 H 8.326577 8.617482 8.319819 8.282382 8.232031 41 H 5.995551 6.455013 6.287602 6.172111 5.937243 42 H 4.304653 5.236404 5.258224 4.251643 2.951457 43 H 4.680549 5.870345 6.284349 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219635 1.365236 0.000000 25 C 4.864288 3.588323 2.539042 1.474583 0.000000 26 C 6.102826 4.727184 3.023623 2.507568 1.399437 27 C 7.283180 5.975518 4.405996 3.776837 2.419854 28 C 7.447339 6.306966 5.211371 4.269111 2.794649 29 C 6.478528 5.512634 4.953626 3.762258 2.420057 30 C 5.120032 4.128587 3.772886 2.484439 1.398628 31 C 8.822949 7.722898 6.621438 5.702781 4.228331 32 H 6.331519 7.342502 9.050886 9.478830 10.911692 33 H 5.010699 6.458494 8.787004 8.609274 9.786050 34 H 2.952386 3.073165 4.322035 4.697042 6.031758 35 H 4.930172 5.374196 6.847943 6.425660 7.132366 36 H 1.084756 2.125569 4.475303 3.907861 4.939762 37 H 4.931711 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852671 2.724088 2.737088 2.160561 39 H 8.228584 6.869500 5.064281 4.650164 3.402000 40 H 6.932065 6.144217 5.894671 4.629253 3.402384 41 H 4.457883 3.726134 4.039134 2.673899 2.143534 42 H 2.759948 4.148506 6.475224 6.207036 7.351433 43 H 3.058079 4.073732 6.035755 6.087750 7.361576 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421101 1.397461 0.000000 30 C 2.409041 2.783321 2.406126 1.384277 0.000000 31 C 3.716906 2.452469 1.433682 2.452538 3.717615 32 H 11.926146 13.247689 13.643728 12.776354 11.401930 33 H 11.074134 12.194483 12.175079 11.023374 9.775628 34 H 6.937098 8.214079 8.682694 7.986826 6.666684 35 H 8.197450 9.055861 8.980095 8.023960 7.046115 36 H 6.270668 7.329720 7.304788 6.205594 4.916439 37 H 2.911664 4.247240 5.289119 5.314833 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403056 2.154160 1.083850 2.145714 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631917 9.740263 9.747614 8.640799 7.374775 43 H 8.487676 9.693536 9.917344 8.980484 7.666602 31 32 33 34 35 31 C 0.000000 32 H 15.054403 0.000000 33 H 13.461873 4.166399 0.000000 34 H 10.072985 5.610091 6.085675 0.000000 35 H 10.098890 8.022997 6.978796 4.187790 0.000000 36 H 8.618859 6.900891 4.882275 3.961429 5.184876 37 H 6.628394 9.737018 9.759630 5.032265 7.665605 38 H 4.579110 11.772867 11.295720 6.812555 8.525323 39 H 2.673605 14.052520 13.176747 8.981562 9.940792 40 H 2.673769 13.255221 11.196415 8.610123 8.217851 41 H 4.593547 10.782955 8.885396 6.287750 6.416972 42 H 11.050149 5.198662 2.576493 4.789632 6.248939 43 H 11.272785 4.796777 3.545919 4.768898 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634032 2.243055 0.000000 39 H 8.333296 4.693599 2.450812 0.000000 40 H 6.514197 6.336644 4.950915 4.297953 0.000000 41 H 4.097725 4.789948 4.289929 4.949505 2.475368 42 H 2.495267 7.476715 8.882266 10.717188 8.887304 43 H 3.194469 6.906358 8.551434 10.578102 9.394693 41 42 43 41 H 0.000000 42 H 6.536293 0.000000 43 H 7.010270 1.774698 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): 0.3202122 0.0637647 0.0616383 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 2859.4096863317 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000035 -0.000020 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3426 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2182 183. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000000967 0.000000117 -0.000000558 2 9 0.000000759 0.000001995 -0.000000385 3 9 0.000001405 -0.000000078 0.000000606 4 8 -0.000000258 0.000000242 -0.000000179 5 1 -0.000000405 -0.000000172 -0.000000536 6 7 0.000000636 -0.000000135 0.000000844 7 7 -0.000000131 -0.000000166 0.000000191 8 7 0.000000484 -0.000000362 0.000000531 9 7 -0.000000112 -0.000000386 -0.000000004 10 7 -0.000000128 -0.000001016 -0.000001343 11 6 0.000000733 0.000000116 -0.000000089 12 6 0.000000866 -0.000000354 0.000000406 13 6 0.000000196 -0.000000786 0.000000382 14 6 0.000000198 -0.000000475 0.000000067 15 6 0.000000301 0.000000304 0.000000634 16 6 0.000000111 0.000000799 -0.000000354 17 6 0.000000984 0.000001530 -0.000000289 18 6 0.000001290 0.000001157 0.000000113 19 6 0.000000942 0.000000961 0.000000501 20 6 0.000001528 0.000000216 0.000000237 21 6 0.000000076 -0.000000040 -0.000000112 22 6 -0.000000395 -0.000000301 0.000000036 23 6 -0.000001222 0.000000121 -0.000000664 24 6 -0.000000731 -0.000000018 -0.000000223 25 6 -0.000000702 -0.000000208 -0.000000270 26 6 -0.000001140 0.000000037 -0.000000501 27 6 -0.000001097 -0.000000337 -0.000000570 28 6 -0.000000573 -0.000000335 -0.000000162 29 6 -0.000000216 -0.000000596 -0.000000025 30 6 -0.000000258 -0.000000518 -0.000000072 31 6 -0.000001364 -0.000000023 0.000001457 32 1 0.000000179 0.000000279 -0.000000022 33 1 0.000001200 -0.000000652 0.000000818 34 1 -0.000000124 0.000000998 -0.000000409 35 1 0.000001646 0.000001502 0.000000058 36 1 0.000000312 -0.000000453 0.000000475 37 1 -0.000001642 0.000000173 -0.000000795 38 1 -0.000001514 -0.000000027 -0.000000752 39 1 -0.000001488 -0.000000106 -0.000000570 40 1 0.000000100 -0.000000583 0.000000382 41 1 0.000000068 -0.000000497 0.000000167 42 1 0.000000517 -0.000000827 0.000000568 43 1 -0.000000065 -0.000001094 0.000000408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001995 RMS 0.000000694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001425 RMS 0.000000150 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 106 107 109 111 116 117 118 124 158 DE= 3.41D-11 DEPred=-1.36D-12 R=-2.51D+01 Trust test=-2.51D+01 RLast= 7.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00020 0.00106 0.00244 0.00324 0.00680 Eigenvalues --- 0.01000 0.01259 0.01379 0.01645 0.01831 Eigenvalues --- 0.01870 0.01927 0.01938 0.02008 0.02039 Eigenvalues --- 0.02086 0.02126 0.02169 0.02184 0.02209 Eigenvalues --- 0.02219 0.02233 0.02279 0.02295 0.02405 Eigenvalues --- 0.02464 0.02514 0.02543 0.02661 0.02797 Eigenvalues --- 0.03061 0.03312 0.03727 0.03818 0.05444 Eigenvalues --- 0.05555 0.05631 0.06168 0.06451 0.06769 Eigenvalues --- 0.07129 0.07861 0.09147 0.09701 0.12143 Eigenvalues --- 0.12992 0.14033 0.14425 0.15739 0.15839 Eigenvalues --- 0.15936 0.15953 0.16002 0.16013 0.16071 Eigenvalues --- 0.16343 0.17408 0.18450 0.20275 0.20750 Eigenvalues --- 0.21907 0.22263 0.22628 0.22687 0.23578 Eigenvalues --- 0.23963 0.24203 0.24260 0.24447 0.24858 Eigenvalues --- 0.24990 0.25440 0.25908 0.26035 0.28100 Eigenvalues --- 0.28685 0.29489 0.30611 0.31600 0.32116 Eigenvalues --- 0.32335 0.33379 0.34383 0.34909 0.34994 Eigenvalues --- 0.35181 0.35237 0.35367 0.35414 0.35478 Eigenvalues --- 0.35509 0.35565 0.35708 0.35873 0.35958 Eigenvalues --- 0.36035 0.36130 0.36241 0.40694 0.41939 Eigenvalues --- 0.42485 0.42765 0.43158 0.46087 0.46655 Eigenvalues --- 0.46919 0.47191 0.48333 0.49191 0.49880 Eigenvalues --- 0.50915 0.51308 0.51566 0.52741 0.53429 Eigenvalues --- 0.54437 0.55686 0.56987 0.59427 0.60650 Eigenvalues --- 0.64781 0.66022 1.29440 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-2.36726629D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50819 0.49181 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00014828 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 -0.00000 -0.00000 -0.00000 3.29531 R2 3.24083 0.00000 0.00000 0.00000 0.00000 3.24083 R3 2.54101 -0.00000 0.00000 -0.00000 -0.00000 2.54101 R4 2.55794 0.00000 0.00000 0.00000 0.00000 2.55794 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60610 -0.00000 -0.00000 -0.00000 -0.00000 2.60610 R7 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R8 2.49690 -0.00000 -0.00000 -0.00000 -0.00000 2.49689 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53144 0.00000 -0.00000 0.00000 0.00000 2.53144 R12 2.74701 -0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 -0.00000 -0.00000 -0.00000 2.45495 R14 2.60338 -0.00000 -0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 -0.00000 -0.00000 0.00000 0.00000 2.86524 R19 2.05061 -0.00000 -0.00000 0.00000 0.00000 2.05061 R20 2.06492 0.00000 0.00000 -0.00000 0.00000 2.06492 R21 2.96306 0.00000 0.00000 0.00000 0.00000 2.96306 R22 2.77293 0.00000 0.00000 0.00000 0.00000 2.77293 R23 2.79377 0.00000 0.00000 0.00000 0.00000 2.79377 R24 2.77556 0.00000 0.00000 0.00000 0.00000 2.77556 R25 2.98648 0.00000 -0.00000 -0.00001 -0.00001 2.98648 R26 2.54024 -0.00000 -0.00000 0.00000 0.00000 2.54024 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73281 -0.00000 -0.00000 -0.00000 -0.00000 2.73281 R29 2.54925 -0.00000 -0.00000 -0.00000 -0.00000 2.54925 R30 2.05726 -0.00000 -0.00000 -0.00000 -0.00000 2.05726 R31 2.51985 0.00000 0.00000 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0.00000 2.12019 A59 2.08866 -0.00000 -0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 -0.00000 -0.00000 -0.00000 -0.00000 2.07433 A61 2.10873 0.00000 0.00000 0.00000 0.00000 2.10874 A62 2.10157 -0.00000 -0.00000 -0.00000 -0.00000 2.10156 A63 2.07288 -0.00000 0.00000 0.00000 0.00000 2.07289 A64 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A65 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A66 2.09412 -0.00000 -0.00000 -0.00000 -0.00000 2.09412 A67 2.09399 -0.00000 -0.00000 -0.00000 -0.00000 2.09399 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09528 0.00000 0.00000 0.00000 0.00000 2.09529 A70 2.09018 0.00000 0.00000 0.00000 0.00000 2.09018 A71 2.09369 -0.00000 -0.00000 -0.00000 -0.00000 2.09368 A72 2.09932 0.00000 0.00000 -0.00000 -0.00000 2.09932 A73 2.10883 0.00000 -0.00000 -0.00000 -0.00000 2.10883 A74 2.07645 -0.00000 -0.00000 -0.00000 -0.00000 2.07645 A75 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 A76 3.14155 0.00000 0.00000 -0.00001 -0.00000 3.14155 A77 3.14184 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-0.00001 3.04229 D55 -2.52081 0.00000 0.00000 -0.00000 -0.00000 -2.52081 D56 0.49078 0.00000 0.00000 -0.00000 -0.00000 0.49078 D57 1.19138 -0.00000 -0.00000 -0.00000 -0.00000 1.19137 D58 -2.08022 -0.00000 -0.00000 -0.00000 -0.00000 -2.08022 D59 -0.21487 -0.00000 -0.00000 0.00000 -0.00000 -0.21488 D60 -2.56671 0.00000 -0.00000 0.00000 0.00000 -2.56671 D61 2.31336 -0.00000 -0.00000 0.00000 0.00000 2.31336 D62 -0.03848 0.00000 0.00000 0.00000 0.00000 -0.03847 D63 3.13313 0.00000 0.00000 0.00000 0.00000 3.13313 D64 -0.20400 -0.00000 -0.00000 -0.00000 -0.00000 -0.20401 D65 -0.02304 0.00000 0.00000 -0.00000 -0.00000 -0.02304 D66 2.92301 -0.00000 -0.00000 -0.00001 -0.00001 2.92300 D67 -2.84901 0.00000 -0.00000 -0.00000 -0.00001 -2.84901 D68 0.46869 -0.00000 -0.00000 -0.00000 -0.00000 0.46869 D69 0.48420 0.00000 -0.00000 0.00000 0.00000 0.48420 D70 -2.48129 0.00000 -0.00000 0.00000 0.00000 -2.48129 D71 -0.25702 0.00000 0.00000 0.00000 0.00000 -0.25702 D72 2.69608 0.00000 0.00000 -0.00000 -0.00000 2.69608 D73 2.76701 -0.00000 -0.00000 -0.00000 -0.00000 2.76701 D74 -0.24008 -0.00000 -0.00000 -0.00000 -0.00000 -0.24008 D75 -0.09112 -0.00000 -0.00001 0.00003 0.00002 -0.09109 D76 3.02337 -0.00000 -0.00001 0.00002 0.00002 3.02339 D77 1.24786 0.00000 -0.00001 0.00003 0.00003 1.24789 D78 -1.92083 0.00000 -0.00000 0.00003 0.00002 -1.92081 D79 -2.68772 -0.00000 -0.00001 0.00003 0.00003 -2.68769 D80 0.42677 -0.00000 -0.00001 0.00003 0.00002 0.42679 D81 0.00534 0.00000 0.00000 -0.00000 0.00000 0.00534 D82 -3.13557 0.00000 0.00000 -0.00001 -0.00001 -3.13558 D83 3.13996 0.00000 0.00000 0.00002 0.00003 3.13999 D84 -0.00095 0.00000 0.00000 0.00001 0.00001 -0.00093 D85 3.14112 0.00000 0.00002 0.00021 0.00023 3.14135 D86 -0.00048 0.00000 0.00002 0.00021 0.00023 -0.00025 D87 -0.00118 0.00000 0.00002 0.00022 0.00024 -0.00094 D88 3.14040 0.00000 0.00002 0.00023 0.00024 3.14064 D89 -3.14151 -0.00000 -0.00000 0.00001 0.00001 -3.14150 D90 0.00024 -0.00000 0.00000 0.00003 0.00003 0.00027 D91 0.00010 -0.00000 0.00000 0.00001 0.00001 0.00011 D92 -3.14134 0.00000 0.00000 0.00002 0.00003 -3.14132 D93 -3.14143 0.00000 0.00000 -0.00001 -0.00001 -3.14145 D94 0.00010 0.00000 0.00000 -0.00001 -0.00001 0.00009 D95 0.00015 0.00000 -0.00000 -0.00001 -0.00001 0.00014 D96 -3.14151 0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00023 0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14122 -0.00000 -0.00000 -0.00002 -0.00002 3.14120 D100 -0.00025 -0.00000 -0.00000 -0.00001 -0.00001 -0.00027 D101 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D103 3.14159 -0.00000 -0.00000 -0.00001 -0.00001 3.14158 D104 0.00020 -0.00000 -0.00000 -0.00001 -0.00001 0.00019 D105 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 -0.00000 0.00000 0.00000 3.14152 D108 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 0.00000 -0.00000 0.00000 0.00000 -0.00025 D110 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00001 0.00001 3.14149 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000846 0.000006 NO RMS Displacement 0.000148 0.000004 NO Predicted change in Energy=-1.672934D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733038 5.276188 7.319082 2 9 0 -1.124192 7.878528 3.771841 3 9 0 3.834217 9.718463 3.960954 4 8 0 3.139112 5.677419 4.877594 5 1 0 3.376275 5.429708 3.957917 6 7 0 5.318570 7.406511 0.969525 7 7 0 4.495034 6.001962 2.519013 8 7 0 4.997041 7.113065 3.110109 9 7 0 2.016981 7.547525 8.471808 10 7 0 -0.448242 9.374204 15.437669 11 6 0 4.708183 6.228168 1.237108 12 6 0 5.478253 7.936392 2.169340 13 6 0 4.934069 7.260038 4.554943 14 6 0 3.530434 6.987285 5.059256 15 6 0 2.380841 8.044529 4.920519 16 6 0 1.044605 7.520321 4.566477 17 6 0 0.090893 8.347908 4.105489 18 6 0 0.283533 9.778435 4.193846 19 6 0 1.559012 10.217571 4.182635 20 6 0 2.589657 9.395890 4.384345 21 6 0 3.039617 7.615131 6.291365 22 6 0 2.290510 6.927890 7.363249 23 6 0 1.090048 5.482107 8.895562 24 6 0 1.333222 6.743650 9.357349 25 6 0 0.942609 7.293528 10.668627 26 6 0 0.246782 6.522371 11.606480 27 6 0 -0.113060 7.052068 12.832641 28 6 0 0.221052 8.374184 13.142815 29 6 0 0.915899 9.154826 12.215085 30 6 0 1.270617 8.614371 10.991032 31 6 0 -0.149359 8.927545 14.412473 32 1 0 4.413296 5.519035 0.476947 33 1 0 5.925113 8.892267 2.399076 34 1 0 0.837671 6.466742 4.694740 35 1 0 -0.579249 10.398681 4.430648 36 1 0 3.646692 8.420275 6.691240 37 1 0 0.580464 4.667263 9.387238 38 1 0 -0.019978 5.496074 11.383197 39 1 0 -0.651892 6.446577 13.552002 40 1 0 1.174677 10.179444 12.455763 41 1 0 1.808784 9.212685 10.266988 42 1 0 5.278774 8.256641 4.810830 43 1 0 5.595397 6.522531 5.016185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245842 0.000000 3 F 5.951957 5.292159 0.000000 4 O 2.845855 4.923752 4.201600 0.000000 5 H 3.744493 5.126943 4.313136 0.981536 0.000000 6 N 7.596788 7.041659 4.061660 4.797166 4.075629 7 N 5.585341 6.055311 4.040823 2.739847 1.910378 8 N 5.634118 6.204298 2.977280 2.938874 2.485830 9 N 2.562884 5.662704 5.325704 4.204147 5.167982 10 N 9.352175 11.780726 12.254507 11.749490 12.726770 11 C 6.837263 6.570020 4.512795 4.002305 3.132781 12 C 6.900954 6.794383 3.014716 4.231924 3.728376 13 C 4.671480 6.139895 2.757962 2.414676 2.476545 14 C 3.356382 4.910937 2.959373 1.379088 1.913834 15 C 3.719740 3.692191 2.415600 2.485967 2.958848 16 C 3.617582 2.337401 3.602835 2.807141 3.190249 17 C 4.739123 1.344646 3.988957 4.125445 4.396749 18 C 5.669073 2.401962 3.558819 5.043826 5.341549 19 C 5.855327 3.583219 2.339831 4.857229 5.126069 20 C 5.130148 4.058353 1.353603 3.791071 4.065859 21 C 2.869496 4.873878 3.238242 2.400704 3.214716 22 C 1.743802 5.046000 4.663254 2.909000 3.875528 23 C 1.714972 6.074391 7.058862 4.514519 5.441500 24 C 2.543193 6.206829 6.650230 4.946341 5.920674 25 C 3.989222 7.223542 7.696401 6.400977 7.377682 26 C 4.705710 8.068476 9.029881 7.372749 8.335955 27 C 6.079569 9.154426 10.069632 8.703393 9.673068 28 C 6.767537 9.480006 9.958344 9.170687 10.148287 29 C 6.299397 8.779481 8.772967 8.418659 9.386735 30 C 4.984027 7.641551 7.563932 7.034991 8.002536 31 C 8.197075 10.736564 11.212880 10.596758 11.574226 32 H 7.352385 6.862019 5.487152 4.584138 3.633255 33 H 7.406482 7.252921 2.737501 4.923424 4.573388 34 H 3.017660 2.587236 4.482345 2.439897 2.839517 35 H 6.318992 2.661232 4.490210 6.026300 6.368700 36 H 3.733838 5.619406 3.029013 3.327193 4.060502 37 H 2.444685 6.689601 8.096054 5.282422 6.154300 38 H 4.431528 8.051591 9.368729 7.234335 8.165398 39 H 6.775470 9.895711 11.082356 9.497824 10.454980 40 H 7.123144 9.273053 8.913329 9.030829 9.981002 41 H 4.918526 7.250466 6.642609 6.581295 7.521457 42 H 5.267511 6.497726 2.223952 3.351865 3.512622 43 H 4.666318 6.967066 3.798586 2.601300 2.690484 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197843 6.630632 6.149579 0.000000 10 N 15.698889 14.237263 13.665013 7.611655 0.000000 11 C 1.353760 1.319045 2.091558 7.830974 15.431856 12 C 1.321298 2.197955 1.339582 7.200883 14.602712 13 C 3.608950 2.433212 1.453655 4.892227 12.323664 14 C 4.483200 2.890355 2.442525 3.774907 11.368320 15 C 4.964643 3.795936 3.315074 3.604311 10.971881 16 C 5.587289 4.289870 4.231857 4.024656 11.128714 17 C 6.168396 5.236108 5.156152 4.838922 11.391323 18 C 6.432253 5.899454 5.522304 5.126671 11.274859 19 C 5.688621 5.399928 4.754820 5.073055 11.463687 20 C 4.802665 4.316094 3.553936 4.522362 11.463213 21 C 5.793025 4.353297 3.768815 2.409291 9.945570 22 C 7.090693 5.402212 5.044680 1.299103 8.870258 23 C 9.187263 7.247383 7.169106 2.303199 7.766203 24 C 9.310101 7.570337 7.251761 1.377652 6.860300 25 C 10.641165 8.983545 8.579171 2.458619 5.385855 26 C 11.817341 10.044926 9.752035 3.743089 4.826388 27 C 13.052270 11.344963 10.983828 4.878465 3.505828 28 C 13.232917 11.694424 11.182830 5.072183 2.591205 29 C 12.202571 10.805766 10.184552 4.219944 3.506287 30 C 10.875452 9.433804 8.845852 2.835791 4.827463 31 C 14.591938 13.099001 12.550745 6.472170 1.157524 32 H 2.150516 2.099984 3.132927 8.589231 16.196298 33 H 2.149182 3.226976 2.128954 7.345740 14.520909 34 H 5.902444 4.280901 4.497682 4.101842 11.203456 35 H 7.464364 6.980962 6.605612 5.585738 11.055371 36 H 6.046563 4.896468 4.044346 2.566724 9.704560 37 H 10.040470 8.017344 8.055460 3.346267 7.734419 38 H 11.857252 9.960673 9.809644 4.102906 5.626904 39 H 13.960180 12.182585 11.890659 5.843230 3.488297 40 H 12.521768 11.278968 10.552459 4.848543 3.489132 41 H 10.100677 8.806577 8.111368 2.457391 5.644129 42 H 3.934455 3.309116 2.068717 4.954280 12.123422 43 H 4.151327 2.778068 2.083239 5.079075 12.380021 11 12 13 14 15 11 C 0.000000 12 C 2.092867 0.000000 13 C 3.481926 2.538640 0.000000 14 C 4.070893 3.611982 1.516218 0.000000 15 C 4.720510 4.144230 2.695932 1.567985 0.000000 16 C 5.116265 5.057333 3.898181 2.589653 1.478400 17 C 5.834405 5.739483 4.984157 3.819870 2.449525 18 C 6.397205 5.871700 5.300963 4.368274 2.816591 19 C 5.874415 4.961611 4.502958 3.884549 2.437620 20 C 4.942440 3.921781 3.176041 2.672441 1.468762 21 C 5.500300 4.800130 2.594264 1.467374 1.580376 22 C 6.623017 6.177011 3.871086 2.617121 2.687372 23 C 8.502907 8.397733 6.064529 4.789394 4.902359 24 C 8.808768 8.382803 6.024604 4.833291 4.740807 25 C 10.211175 9.655217 7.301370 6.185117 5.972710 26 C 11.292233 10.882433 8.499352 7.339254 7.181451 27 C 12.584895 12.072729 9.697270 8.585148 8.355010 28 C 12.902930 12.175672 9.859280 8.844175 8.507615 29 C 11.977593 11.100299 8.855150 7.920854 7.522600 30 C 10.613664 9.797250 7.528502 6.552874 6.197455 31 C 14.299392 13.510985 11.215735 10.236609 9.863003 32 H 1.080589 3.137187 4.464566 4.892112 5.500393 33 H 3.150954 1.079889 2.879948 4.054627 4.431501 34 H 5.195479 5.483841 4.174846 2.766733 2.218504 35 H 7.453108 6.918794 6.345330 5.377943 3.813678 36 H 5.973245 4.902686 2.750864 2.174936 2.208849 37 H 9.268177 9.315234 7.001959 5.728547 5.882080 38 H 11.217601 11.003674 8.618538 7.404145 7.350153 39 H 13.432599 13.013962 10.621287 9.482138 9.287271 40 H 12.407919 11.373765 9.223823 8.393318 7.924177 41 H 9.942464 8.981415 6.797624 5.919202 5.502414 42 H 4.148707 2.668299 1.085134 2.174781 2.907755 43 H 3.892971 3.180763 1.092710 2.117056 3.557949 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411880 1.446140 0.000000 19 C 2.772564 2.378437 1.349005 0.000000 20 C 2.436825 2.723940 2.345387 1.333446 0.000000 21 C 2.638996 3.742992 4.083561 3.662189 2.647695 22 C 3.118523 4.179445 4.711547 4.633940 3.879997 23 C 4.785118 5.670620 6.419894 6.697480 6.157727 24 C 4.861992 5.630191 6.080586 6.236728 5.774406 25 C 6.107215 6.701636 6.966487 7.141294 6.828243 26 C 7.155002 7.721512 8.096322 8.395828 8.118214 27 C 8.359958 8.825190 9.067476 9.361562 9.174523 28 C 8.657996 9.038302 9.058690 9.245164 9.130442 29 C 7.822364 8.191294 8.070257 8.127932 8.011246 30 C 6.520961 6.990955 6.966428 7.000550 6.782253 31 C 10.017458 10.326065 10.263126 10.451426 10.406004 32 H 5.663698 6.312844 7.000912 6.629879 5.798570 33 H 5.513549 6.102974 5.986144 4.899015 3.914102 34 H 1.081342 2.108004 3.394889 3.853739 3.427201 35 H 3.307614 2.181854 1.088656 2.160202 3.324109 36 H 3.477843 4.397164 4.403682 3.725826 2.718623 37 H 5.620952 6.456292 7.292706 7.671465 7.171172 38 H 7.190172 7.817306 8.373619 8.754076 8.426309 39 H 9.207099 9.664543 9.977544 10.338933 10.161300 40 H 8.326384 8.617202 8.319508 8.282138 8.231884 41 H 5.995322 6.454692 6.287250 6.171834 5.937071 42 H 4.304655 5.236405 5.258228 4.251648 2.951461 43 H 4.680548 5.870344 6.284350 5.535389 4.205934 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219635 1.365237 0.000000 25 C 4.864288 3.588322 2.539043 1.474583 0.000000 26 C 6.102827 4.727185 3.023627 2.507570 1.399437 27 C 7.283179 5.975518 4.406000 3.776838 2.419854 28 C 7.447338 6.306966 5.211374 4.269112 2.794650 29 C 6.478526 5.512633 4.953627 3.762258 2.420057 30 C 5.120030 4.128585 3.772887 2.484439 1.398629 31 C 8.822947 7.722898 6.621441 5.702782 4.228332 32 H 6.331514 7.342496 9.050880 9.478822 10.911684 33 H 5.010696 6.458492 8.787000 8.609273 9.786051 34 H 2.952385 3.073165 4.322050 4.697039 6.031743 35 H 4.930173 5.374203 6.847971 6.425665 7.132350 36 H 1.084757 2.125568 4.475298 3.907858 4.939761 37 H 4.931713 3.482991 1.079533 2.208828 2.944550 38 H 6.307002 4.852673 2.724092 2.737089 2.160561 39 H 8.228584 6.869502 5.064285 4.650166 3.402000 40 H 6.932063 6.144215 5.894672 4.629253 3.402384 41 H 4.457881 3.726130 4.039133 2.673898 2.143534 42 H 2.759953 4.148510 6.475221 6.207040 7.351442 43 H 3.058083 4.073733 6.035745 6.087753 7.361588 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783512 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716906 2.452469 1.433682 2.452539 3.717616 32 H 11.926148 13.247689 13.643717 12.776332 11.401909 33 H 11.074120 12.194471 12.175083 11.023393 9.775646 34 H 6.937175 8.214130 8.682657 7.986709 6.666563 35 H 8.197601 9.055972 8.980030 8.023722 7.045879 36 H 6.270647 7.329702 7.304790 6.205615 4.916464 37 H 2.911667 4.247243 5.289121 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867088 3.397530 39 H 2.144392 1.083716 2.155258 3.402930 3.867032 40 H 3.867357 3.403055 2.154159 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143753 1.082517 42 H 8.631887 9.740242 9.747633 8.640857 7.374835 43 H 8.487618 9.693496 9.917375 8.980581 7.666702 31 32 33 34 35 31 C 0.000000 32 H 15.054390 0.000000 33 H 13.461878 4.166397 0.000000 34 H 10.072941 5.610081 6.085664 0.000000 35 H 10.098806 8.022979 6.978775 4.187786 0.000000 36 H 8.618861 6.900892 4.882279 3.961427 5.184877 37 H 6.628396 9.737012 9.759628 5.032278 7.665629 38 H 4.579111 11.772881 11.295692 6.812725 8.525624 39 H 2.673604 14.052527 13.176727 8.981665 9.941001 40 H 2.673768 13.255191 11.196446 8.609948 8.217469 41 H 4.593548 10.782923 8.885430 6.287544 6.416553 42 H 11.050171 5.198662 2.576496 4.789635 6.248945 43 H 11.272823 4.796776 3.545930 4.768899 7.313935 36 37 38 39 40 36 H 0.000000 37 H 5.545743 0.000000 38 H 6.633994 2.243058 0.000000 39 H 8.333268 4.693604 2.450813 0.000000 40 H 6.514235 6.336645 4.950914 4.297952 0.000000 41 H 4.097779 4.789947 4.289929 4.949505 2.475369 42 H 2.495277 7.476714 8.882201 10.717145 8.887394 43 H 3.194478 6.906351 8.551309 10.578022 9.394844 41 42 43 41 H 0.000000 42 H 6.536398 0.000000 43 H 7.010441 1.774699 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): 0.3202130 0.0637650 0.0616382 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 2859.4101375975 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000151 0.000125 -0.000083 Rot= 1.000000 -0.000003 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2809. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1676 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2809. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1756 1314. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 A.U. after 5 cycles NFock= 5 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 -0.000001110 0.000000158 -0.000000131 2 9 -0.000000251 0.000001385 -0.000000780 3 9 0.000000238 -0.000000673 0.000001059 4 8 -0.000000747 -0.000000157 -0.000001011 5 1 -0.000000513 0.000000179 0.000000452 6 7 0.000000899 -0.000000078 -0.000000509 7 7 -0.000000022 0.000000410 -0.000000316 8 7 0.000000681 -0.000000097 -0.000000505 9 7 -0.000000265 -0.000000187 -0.000000005 10 7 -0.000000822 -0.000000027 0.000000735 11 6 -0.000000009 -0.000001248 0.000000497 12 6 0.000000712 -0.000000085 0.000002591 13 6 -0.000000067 -0.000000488 0.000000703 14 6 0.000000531 0.000000238 0.000000182 15 6 0.000000399 0.000000560 -0.000000434 16 6 0.000000337 0.000001158 -0.000000070 17 6 0.000001355 0.000001642 0.000000170 18 6 0.000000999 0.000000662 0.000000303 19 6 0.000002171 0.000001456 0.000000182 20 6 0.000002284 0.000000075 0.000000074 21 6 0.000000405 -0.000000559 0.000000747 22 6 -0.000000166 0.000000010 -0.000000599 23 6 -0.000001285 0.000000261 -0.000000617 24 6 -0.000000703 -0.000000343 -0.000000177 25 6 -0.000000805 0.000000033 -0.000000167 26 6 -0.000000912 -0.000000331 -0.000000729 27 6 -0.000001356 -0.000000105 -0.000000165 28 6 -0.000000594 -0.000000592 -0.000000552 29 6 -0.000000061 0.000000024 0.000000237 30 6 -0.000000523 -0.000000844 -0.000000264 31 6 -0.000000599 -0.000001079 -0.000000639 32 1 0.000000301 0.000000374 -0.000000147 33 1 0.000001270 -0.000000607 0.000000906 34 1 -0.000000047 0.000000703 -0.000000499 35 1 0.000001420 0.000001822 0.000000103 36 1 0.000000483 -0.000000610 0.000000139 37 1 -0.000001604 0.000000055 -0.000000898 38 1 -0.000001587 0.000000032 -0.000000693 39 1 -0.000001555 -0.000000199 -0.000000799 40 1 0.000000260 -0.000000757 0.000000268 41 1 0.000000228 -0.000000386 0.000000407 42 1 0.000000563 -0.000000855 0.000000622 43 1 0.000000067 -0.000000930 0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002591 RMS 0.000000770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001259 RMS 0.000000250 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 106 107 109 111 117 118 124 125 158 159 DE= 9.09D-12 DEPred=-1.67D-10 R=-5.44D-02 Trust test=-5.44D-02 RLast= 4.77D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00020 0.00140 0.00252 0.00322 0.00674 Eigenvalues --- 0.00986 0.01200 0.01391 0.01652 0.01828 Eigenvalues --- 0.01869 0.01929 0.01933 0.01993 0.02042 Eigenvalues --- 0.02098 0.02126 0.02169 0.02187 0.02204 Eigenvalues --- 0.02222 0.02233 0.02284 0.02295 0.02408 Eigenvalues --- 0.02466 0.02515 0.02542 0.02654 0.02804 Eigenvalues --- 0.02989 0.03329 0.03620 0.03809 0.05402 Eigenvalues --- 0.05563 0.05657 0.06156 0.06548 0.06762 Eigenvalues --- 0.07109 0.07860 0.09139 0.09718 0.12094 Eigenvalues --- 0.12985 0.14036 0.14451 0.15760 0.15840 Eigenvalues --- 0.15932 0.15945 0.16001 0.16012 0.16063 Eigenvalues --- 0.16341 0.17436 0.18672 0.20385 0.20629 Eigenvalues --- 0.21816 0.22097 0.22619 0.22749 0.23643 Eigenvalues --- 0.23924 0.24212 0.24253 0.24429 0.24958 Eigenvalues --- 0.24994 0.25262 0.25738 0.26132 0.28120 Eigenvalues --- 0.28730 0.29484 0.30484 0.31637 0.32112 Eigenvalues --- 0.32342 0.33478 0.34354 0.34922 0.34994 Eigenvalues --- 0.35176 0.35254 0.35348 0.35413 0.35478 Eigenvalues --- 0.35510 0.35561 0.35692 0.35845 0.35949 Eigenvalues --- 0.36029 0.36124 0.36296 0.40417 0.42014 Eigenvalues --- 0.42108 0.42770 0.43054 0.46074 0.46559 Eigenvalues --- 0.46801 0.47113 0.48236 0.49114 0.49692 Eigenvalues --- 0.50806 0.51223 0.51473 0.52687 0.53402 Eigenvalues --- 0.54426 0.55811 0.56979 0.59520 0.60748 Eigenvalues --- 0.64765 0.66374 1.27129 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-5.24383585D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39232 0.60768 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00022030 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.24083 -0.00000 -0.00000 0.00000 0.00000 3.24083 R3 2.54101 0.00000 0.00000 -0.00000 -0.00000 2.54101 R4 2.55794 -0.00000 -0.00000 0.00000 0.00000 2.55794 R5 1.85483 -0.00000 -0.00000 0.00000 -0.00000 1.85483 R6 2.60610 0.00000 0.00000 -0.00000 -0.00000 2.60610 R7 2.55824 0.00000 0.00000 -0.00000 -0.00000 2.55823 R8 2.49689 0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56053 0.00000 -0.00000 0.00000 0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 0.00000 0.00000 2.49264 R11 2.53144 -0.00000 -0.00000 0.00000 0.00000 2.53144 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60338 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18740 0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 0.00000 -0.00000 0.00000 -0.00000 2.04202 R17 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 -0.00000 -0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R20 2.06492 0.00000 -0.00000 -0.00000 -0.00000 2.06492 R21 2.96306 -0.00000 -0.00000 0.00000 -0.00000 2.96306 R22 2.77293 -0.00000 -0.00000 0.00000 0.00000 2.77294 R23 2.79377 -0.00000 -0.00000 0.00000 0.00000 2.79377 R24 2.77556 -0.00000 -0.00000 0.00001 0.00001 2.77557 R25 2.98648 0.00000 0.00000 -0.00002 -0.00001 2.98646 R26 2.54024 -0.00000 -0.00000 -0.00000 -0.00000 2.54024 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73281 0.00000 0.00000 0.00000 0.00000 2.73281 R29 2.54925 0.00000 0.00000 -0.00001 -0.00001 2.54924 R30 2.05726 0.00000 0.00000 -0.00000 -0.00000 2.05726 R31 2.51985 0.00000 0.00000 -0.00000 -0.00000 2.51984 R32 2.79168 -0.00000 -0.00000 0.00000 -0.00000 2.79168 R33 2.04989 -0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 0.00000 0.00000 2.64455 R38 2.64303 -0.00000 -0.00000 0.00000 0.00000 2.64303 R39 2.61407 0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R41 2.64280 0.00000 -0.00000 0.00000 0.00000 2.64280 R42 2.04793 -0.00000 -0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70927 0.00000 0.00000 0.00000 0.00000 2.70927 R45 2.61590 0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 -0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04566 0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 0.00000 -0.00000 0.00001 0.00001 1.86980 A3 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0.00000 2.12019 A59 2.08866 0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 0.00000 0.00000 0.00000 0.00000 2.07433 A61 2.10874 -0.00000 -0.00000 0.00000 0.00000 2.10874 A62 2.10156 0.00000 0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 -0.00000 -0.00000 0.00000 0.00000 2.07289 A64 2.09030 -0.00000 -0.00000 -0.00000 -0.00000 2.09030 A65 2.09876 -0.00000 -0.00000 0.00000 0.00000 2.09877 A66 2.09412 0.00000 0.00000 -0.00000 -0.00000 2.09412 A67 2.09399 0.00000 0.00000 -0.00000 0.00000 2.09399 A68 2.09391 -0.00000 -0.00000 -0.00000 -0.00000 2.09391 A69 2.09529 -0.00000 -0.00000 0.00000 0.00000 2.09529 A70 2.09018 -0.00000 -0.00000 0.00000 -0.00000 2.09018 A71 2.09368 0.00000 0.00000 -0.00000 -0.00000 2.09368 A72 2.09932 -0.00000 0.00000 0.00000 0.00000 2.09932 A73 2.10883 0.00000 0.00000 -0.00000 -0.00000 2.10883 A74 2.07645 0.00000 0.00000 -0.00000 -0.00000 2.07645 A75 2.09791 -0.00000 -0.00000 0.00000 0.00000 2.09791 A76 3.14155 0.00000 0.00000 0.00001 0.00001 3.14156 A77 3.14184 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0.00000 0.00003 0.00003 3.04232 D55 -2.52081 0.00000 0.00000 0.00004 0.00004 -2.52078 D56 0.49078 0.00000 0.00000 0.00004 0.00004 0.49082 D57 1.19137 -0.00000 0.00000 0.00003 0.00003 1.19140 D58 -2.08022 -0.00000 0.00000 0.00003 0.00003 -2.08019 D59 -0.21488 -0.00000 0.00000 -0.00001 -0.00001 -0.21489 D60 -2.56671 -0.00000 -0.00000 -0.00000 -0.00000 -2.56671 D61 2.31336 0.00000 -0.00000 -0.00001 -0.00001 2.31335 D62 -0.03847 0.00000 -0.00000 -0.00000 -0.00000 -0.03848 D63 3.13313 -0.00000 -0.00000 0.00001 0.00000 3.13314 D64 -0.20401 0.00000 0.00000 -0.00001 -0.00001 -0.20401 D65 -0.02304 -0.00000 0.00000 -0.00000 -0.00000 -0.02305 D66 2.92300 0.00000 0.00000 -0.00002 -0.00001 2.92299 D67 -2.84901 0.00000 0.00000 0.00002 0.00002 -2.84899 D68 0.46869 -0.00000 0.00000 0.00003 0.00003 0.46871 D69 0.48420 -0.00000 -0.00000 0.00003 0.00003 0.48423 D70 -2.48129 -0.00000 -0.00000 0.00004 0.00004 -2.48125 D71 -0.25702 -0.00000 -0.00000 -0.00002 -0.00002 -0.25704 D72 2.69608 -0.00000 0.00000 -0.00003 -0.00003 2.69605 D73 2.76701 0.00000 0.00000 -0.00001 -0.00001 2.76700 D74 -0.24008 0.00000 0.00000 -0.00001 -0.00001 -0.24010 D75 -0.09109 -0.00000 -0.00001 -0.00020 -0.00021 -0.09131 D76 3.02339 0.00000 -0.00001 -0.00016 -0.00017 3.02322 D77 1.24789 -0.00000 -0.00002 -0.00018 -0.00020 1.24769 D78 -1.92081 -0.00000 -0.00001 -0.00014 -0.00016 -1.92097 D79 -2.68769 -0.00000 -0.00002 -0.00018 -0.00020 -2.68789 D80 0.42679 -0.00000 -0.00001 -0.00015 -0.00016 0.42663 D81 0.00534 0.00000 -0.00000 0.00002 0.00002 0.00536 D82 -3.13558 0.00000 0.00001 0.00001 0.00002 -3.13557 D83 3.13999 0.00000 -0.00002 0.00001 -0.00001 3.13998 D84 -0.00093 -0.00000 -0.00001 -0.00000 -0.00001 -0.00094 D85 3.14135 -0.00000 -0.00014 0.00001 -0.00012 3.14122 D86 -0.00025 -0.00000 -0.00014 0.00001 -0.00012 -0.00038 D87 -0.00094 -0.00000 -0.00014 0.00002 -0.00012 -0.00107 D88 3.14064 -0.00000 -0.00015 0.00002 -0.00012 3.14052 D89 -3.14150 0.00000 -0.00001 0.00000 -0.00001 -3.14150 D90 0.00027 -0.00000 -0.00002 0.00001 -0.00001 0.00025 D91 0.00011 0.00000 -0.00001 -0.00000 -0.00001 0.00010 D92 -3.14132 0.00000 -0.00002 0.00000 -0.00001 -3.14133 D93 -3.14145 0.00000 0.00001 -0.00000 0.00001 -3.14144 D94 0.00009 -0.00000 0.00000 0.00000 0.00001 0.00009 D95 0.00014 0.00000 0.00001 0.00000 0.00001 0.00015 D96 -3.14151 -0.00000 0.00000 0.00000 0.00001 -3.14151 D97 -0.00023 -0.00000 0.00000 -0.00000 0.00000 -0.00023 D98 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D99 3.14120 -0.00000 0.00001 -0.00000 0.00001 3.14121 D100 -0.00027 -0.00000 0.00001 -0.00000 0.00001 -0.00026 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14128 0.00000 0.00000 -0.00000 0.00000 -3.14128 D103 3.14158 0.00000 0.00001 -0.00000 0.00001 3.14158 D104 0.00019 0.00000 0.00001 -0.00000 0.00000 0.00019 D105 0.00013 0.00000 -0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 0.00000 -0.00000 0.00000 -0.00000 3.14152 D108 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00025 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001112 0.000006 NO RMS Displacement 0.000220 0.000004 NO Predicted change in Energy=-8.511513D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732753 5.276291 7.318979 2 9 0 -1.124209 7.878325 3.771598 3 9 0 3.834083 9.718509 3.960896 4 8 0 3.139161 5.677442 4.877612 5 1 0 3.376411 5.429706 3.957965 6 7 0 5.318669 7.406519 0.969607 7 7 0 4.495295 6.001912 2.519126 8 7 0 4.997103 7.113122 3.110191 9 7 0 2.016941 7.547543 8.471810 10 7 0 -0.447869 9.374131 15.437835 11 6 0 4.708465 6.228088 1.237219 12 6 0 5.478218 7.936484 2.169403 13 6 0 4.934047 7.260151 4.555014 14 6 0 3.530404 6.987334 5.059262 15 6 0 2.380758 8.044511 4.920451 16 6 0 1.044569 7.520231 4.566334 17 6 0 0.090833 8.347769 4.105309 18 6 0 0.283387 9.778305 4.193702 19 6 0 1.558843 10.217498 4.182526 20 6 0 2.589530 9.395877 4.384264 21 6 0 3.039490 7.615184 6.291333 22 6 0 2.290384 6.927936 7.363213 23 6 0 1.089795 5.482201 8.895476 24 6 0 1.333116 6.743693 9.357324 25 6 0 0.942595 7.293545 10.668640 26 6 0 0.246579 6.522463 11.606414 27 6 0 -0.113167 7.052134 12.832614 28 6 0 0.221234 8.374150 13.142908 29 6 0 0.916267 9.154719 12.215255 30 6 0 1.270885 8.614290 10.991162 31 6 0 -0.149075 8.927484 14.412608 32 1 0 4.413724 5.518869 0.477082 33 1 0 5.924915 8.892442 2.399111 34 1 0 0.837684 6.466641 4.694575 35 1 0 -0.579431 10.398500 4.430501 36 1 0 3.646502 8.420370 6.691218 37 1 0 0.580141 4.667384 9.387123 38 1 0 -0.020411 5.496246 11.383034 39 1 0 -0.652148 6.446702 13.551914 40 1 0 1.175265 10.179259 12.456025 41 1 0 1.809194 9.212546 10.267175 42 1 0 5.278673 8.256786 4.810876 43 1 0 5.595398 6.522706 5.016321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245639 0.000000 3 F 5.951942 5.292143 0.000000 4 O 2.845905 4.923767 4.201608 0.000000 5 H 3.744538 5.126993 4.313155 0.981536 0.000000 6 N 7.596788 7.041621 4.061663 4.797131 4.075591 7 N 5.585405 6.055447 4.040916 2.739861 1.910387 8 N 5.634166 6.204309 2.977307 2.938860 2.485810 9 N 2.562883 5.662882 5.325734 4.204154 5.167997 10 N 9.352178 11.781170 12.254544 11.749493 12.726784 11 C 6.837293 6.570117 4.512870 4.002298 3.132768 12 C 6.900962 6.794296 3.014671 4.231886 3.728335 13 C 4.671562 6.139899 2.757975 2.414674 2.476535 14 C 3.356418 4.910944 2.959383 1.379088 1.913838 15 C 3.719662 3.692192 2.415610 2.485965 2.958869 16 C 3.617446 2.337400 3.602828 2.807148 3.190281 17 C 4.738940 1.344645 3.988948 4.125458 4.396797 18 C 5.668876 2.401963 3.558823 5.043834 5.341600 19 C 5.855178 3.583206 2.339835 4.857227 5.126103 20 C 5.130069 4.058348 1.353604 3.791074 4.065886 21 C 2.869501 4.873879 3.238255 2.400704 3.214722 22 C 1.743801 5.046026 4.663268 2.909015 3.875547 23 C 1.714974 6.074319 7.058860 4.514559 5.441542 24 C 2.543193 6.206946 6.650248 4.946363 5.920701 25 C 3.989223 7.223770 7.696427 6.400992 7.377705 26 C 4.705715 8.068567 9.029886 7.372778 8.335990 27 C 6.079573 9.154606 10.069643 8.703417 9.673098 28 C 6.767538 9.480375 9.958380 9.170695 10.148304 29 C 6.299395 8.779982 8.773024 8.418652 9.386739 30 C 4.984024 7.642004 7.563988 7.034985 8.002542 31 C 8.197076 10.736979 11.212919 10.596764 11.574241 32 H 7.352415 6.862184 5.487251 4.584138 3.633251 33 H 7.406475 7.252745 2.737360 4.923374 4.573339 34 H 3.017545 2.587231 4.482337 2.439905 2.839536 35 H 6.318743 2.661244 4.490214 6.026294 6.368743 36 H 3.733866 5.619402 3.029028 3.327193 4.060504 37 H 2.444688 6.689475 8.096045 5.282470 6.154350 38 H 4.431536 8.051499 9.368712 7.234379 8.165445 39 H 6.775477 9.895806 11.082356 9.497857 10.455019 40 H 7.123141 9.273681 8.913407 9.030813 9.980998 41 H 4.918517 7.251036 6.642690 6.581273 7.521448 42 H 5.267588 6.497710 2.223947 3.351862 3.512611 43 H 4.666456 6.967077 3.798593 2.601309 2.690477 6 7 8 9 10 6 N 0.000000 7 N 2.247638 0.000000 8 N 2.184396 1.354974 0.000000 9 N 8.197826 6.630660 6.149556 0.000000 10 N 15.698856 14.237267 13.664944 7.611650 0.000000 11 C 1.353760 1.319046 2.091559 7.831000 15.431878 12 C 1.321298 2.197957 1.339582 7.200837 14.602624 13 C 3.608947 2.433209 1.453653 4.892177 12.323544 14 C 4.483178 2.890391 2.442521 3.774902 11.368299 15 C 4.964627 3.796029 3.315085 3.604371 10.971982 16 C 5.587245 4.289972 4.231857 4.024797 11.128964 17 C 6.168374 5.236249 5.156170 4.839069 11.391654 18 C 6.432280 5.899621 5.522347 5.126765 11.275133 19 C 5.688650 5.400076 4.754859 5.073112 11.463862 20 C 4.802669 4.316212 3.553961 4.522414 11.463320 21 C 5.793010 4.353339 3.768817 2.409286 9.945555 22 C 7.090680 5.402252 5.044682 1.299104 8.870255 23 C 9.187261 7.247438 7.169133 2.303199 7.766208 24 C 9.310090 7.570374 7.251755 1.377652 6.860301 25 C 10.641148 8.983573 8.579146 2.458617 5.385856 26 C 11.817331 10.044967 9.752034 3.743089 4.826392 27 C 13.052255 11.344995 10.983810 4.878463 3.505834 28 C 13.232891 11.694437 11.182778 5.072179 2.591206 29 C 12.202538 10.805765 10.184475 4.219938 3.506284 30 C 10.875423 9.433808 8.845785 2.835786 4.827461 31 C 14.591910 13.099010 12.550685 6.472167 1.157524 32 H 2.150518 2.099983 3.132927 8.589282 16.196366 33 H 2.149182 3.226977 2.128955 7.345658 14.520769 34 H 5.902371 4.280966 4.497664 4.102012 11.203740 35 H 7.464403 6.981130 6.605653 5.585810 11.055679 36 H 6.046558 4.896503 4.044351 2.566672 9.704476 37 H 10.040472 8.017405 8.055499 3.346267 7.734429 38 H 11.857250 9.960731 9.809672 4.102907 5.626910 39 H 13.960170 12.182628 11.890657 5.843230 3.488304 40 H 12.521728 11.278953 10.552358 4.848538 3.489124 41 H 10.100639 8.806564 8.111274 2.457383 5.644127 42 H 3.934450 3.309117 2.068714 4.954227 12.123284 43 H 4.151337 2.778027 2.083238 5.078981 12.379808 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481925 2.538640 0.000000 14 C 4.070908 3.611946 1.516216 0.000000 15 C 4.720573 4.144176 2.695932 1.567984 0.000000 16 C 5.116324 5.057251 3.898180 2.589658 1.478401 17 C 5.834510 5.739408 4.984162 3.819876 2.449526 18 C 6.397354 5.871658 5.300971 4.368276 2.816589 19 C 5.874550 4.961571 4.502960 3.884543 2.437612 20 C 4.942536 3.921729 3.176042 2.672442 1.468766 21 C 5.500325 4.800098 2.594263 1.467376 1.580369 22 C 6.623043 6.176983 3.871085 2.617129 2.687376 23 C 8.502941 8.397727 6.064568 4.789419 4.902329 24 C 8.808798 8.382770 6.024584 4.833298 4.740835 25 C 10.211204 9.655169 7.301317 6.185115 5.972767 26 C 11.292266 10.882403 8.499340 7.339265 7.181465 27 C 12.584926 12.072686 9.697232 8.585150 8.355046 28 C 12.902955 12.175601 9.859185 8.844162 8.507703 29 C 11.977612 11.100209 8.855012 7.920827 7.522730 30 C 10.613685 9.797168 7.528376 6.552850 6.197580 31 C 14.299416 13.510906 11.215627 10.236592 9.863100 32 H 1.080589 3.137190 4.464564 4.892138 5.500486 33 H 3.150956 1.079888 2.879950 4.054568 4.431387 34 H 5.195494 5.483748 4.174845 2.766742 2.218507 35 H 7.453269 6.918757 6.345327 5.377930 3.813664 36 H 5.973271 4.902667 2.750863 2.174937 2.208844 37 H 9.268214 9.315238 7.002015 5.728577 5.882037 38 H 11.217639 11.003667 8.618577 7.404169 7.350119 39 H 13.432634 13.013931 10.621275 9.482149 9.287285 40 H 12.407935 11.373656 9.223644 8.393281 7.924344 41 H 9.942477 8.981313 6.797451 5.919163 5.502585 42 H 4.148707 2.668294 1.085133 2.174776 2.907745 43 H 3.892950 3.180793 1.092709 2.117056 3.557947 16 17 18 19 20 16 C 0.000000 17 C 1.344238 0.000000 18 C 2.411878 1.446141 0.000000 19 C 2.772551 2.378425 1.349001 0.000000 20 C 2.436823 2.723937 2.345392 1.333445 0.000000 21 C 2.639005 3.742988 4.083535 3.662161 2.647687 22 C 3.118557 4.179460 4.711522 4.633911 3.879994 23 C 4.785089 5.670547 6.419773 6.697382 6.157686 24 C 4.862083 5.630275 6.080609 6.236730 5.774425 25 C 6.107367 6.701807 6.966593 7.141354 6.828293 26 C 7.155072 7.721566 8.096306 8.395798 8.118213 27 C 8.360075 8.825312 9.067528 9.361579 9.174547 28 C 8.658214 9.038579 9.058908 9.245300 9.130531 29 C 7.822660 8.191687 8.070608 8.128169 8.011391 30 C 6.521242 6.991318 6.966746 7.000765 6.782389 31 C 10.017697 10.326376 10.263380 10.451588 10.406106 32 H 5.663800 6.313009 7.001124 6.630066 5.798702 33 H 5.513401 6.102810 5.985996 4.898870 3.913958 34 H 1.081341 2.108000 3.394884 3.853725 3.427198 35 H 3.307606 2.181857 1.088655 2.160201 3.324109 36 H 3.477849 4.397156 4.403648 3.725791 2.718610 37 H 5.620892 6.456176 7.292544 7.671339 7.171115 38 H 7.190139 7.817215 8.373459 8.753946 8.426251 39 H 9.207169 9.664596 9.977522 10.338898 10.161295 40 H 8.326748 8.617703 8.319988 8.282474 8.232081 41 H 5.995679 6.455168 6.287706 6.172160 5.937270 42 H 4.304643 5.236391 5.258214 4.251629 2.951443 43 H 4.680554 5.870352 6.284353 5.535384 4.205930 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890049 2.424746 0.000000 24 C 3.615454 2.219637 1.365236 0.000000 25 C 4.864282 3.588323 2.539044 1.474583 0.000000 26 C 6.102825 4.727188 3.023631 2.507571 1.399437 27 C 7.283174 5.975519 4.406003 3.776839 2.419854 28 C 7.447327 6.306964 5.211377 4.269112 2.794650 29 C 6.478510 5.512629 4.953628 3.762257 2.420057 30 C 5.120016 4.128581 3.772887 2.484438 1.398629 31 C 8.822935 7.722896 6.621444 5.702782 4.228332 32 H 6.331554 7.342536 9.050923 9.478873 10.911740 33 H 5.010635 6.458437 8.786972 8.609208 9.785965 34 H 2.952412 3.073233 4.322065 4.697174 6.031935 35 H 4.930125 5.374146 6.847795 6.425654 7.132439 36 H 1.084757 2.125557 4.475303 3.907828 4.939711 37 H 4.931717 3.482993 1.079533 2.208828 2.944551 38 H 6.307005 4.852677 2.724097 2.737090 2.160560 39 H 8.228582 6.869505 5.064291 4.650168 3.402001 40 H 6.932044 6.144211 5.894673 4.629252 3.402385 41 H 4.457859 3.726122 4.039129 2.673895 2.143533 42 H 2.759955 4.148510 6.475259 6.207017 7.351382 43 H 3.058076 4.073724 6.035806 6.087708 7.361487 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398511 0.000000 29 C 2.783512 2.421101 1.397462 0.000000 30 C 2.409042 2.783322 2.406127 1.384276 0.000000 31 C 3.716906 2.452470 1.433682 2.452539 3.717616 32 H 11.926203 13.247748 13.643781 12.776397 11.401971 33 H 11.074056 12.194390 12.174965 11.023249 9.775515 34 H 6.937293 8.214292 8.682910 7.987025 6.666864 35 H 8.197541 9.055996 8.980261 8.024120 7.046229 36 H 6.270621 7.329661 7.304718 6.205517 4.916368 37 H 2.911672 4.247248 5.289126 5.314836 4.316033 38 H 1.083652 2.128537 3.381993 3.867089 3.397530 39 H 2.144393 1.083716 2.155257 3.402930 3.867033 40 H 3.867358 3.403056 2.154159 1.083851 2.145715 41 H 3.387015 3.865789 3.390334 2.143753 1.082517 42 H 8.631870 9.740196 9.747524 8.640700 7.374694 43 H 8.487590 9.693423 9.917202 8.980335 7.666476 31 32 33 34 35 31 C 0.000000 32 H 15.054457 0.000000 33 H 13.461749 4.166399 0.000000 34 H 10.073212 5.610132 6.085523 0.000000 35 H 10.099086 8.023211 6.978630 4.187775 0.000000 36 H 8.618784 6.900929 4.882233 3.961452 5.184819 37 H 6.628401 9.737054 9.759612 5.032262 7.665402 38 H 4.579111 11.772929 11.295659 6.812744 8.525392 39 H 2.673603 14.052586 13.176661 8.981784 9.940934 40 H 2.673768 13.255260 11.196276 8.610319 8.218032 41 H 4.593549 10.782984 8.885272 6.287901 6.417069 42 H 11.050047 5.198663 2.576489 4.789628 6.248920 43 H 11.272628 4.796742 3.545986 4.768911 7.313923 36 37 38 39 40 36 H 0.000000 37 H 5.545753 0.000000 38 H 6.633995 2.243064 0.000000 39 H 8.333241 4.693612 2.450816 0.000000 40 H 6.514116 6.336647 4.950915 4.297952 0.000000 41 H 4.097647 4.789943 4.289927 4.949505 2.475372 42 H 2.495281 7.476767 8.882237 10.717126 8.887191 43 H 3.194465 6.906441 8.551372 10.577994 9.394528 41 42 43 41 H 0.000000 42 H 6.536204 0.000000 43 H 7.010139 1.774699 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): 0.3202054 0.0637641 0.0616383 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 2859.4061511442 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000052 -0.000019 0.000006 Rot= 1.000000 0.000000 -0.000002 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2824. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2605 2478. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3308 319. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 A.U. after 5 cycles NFock= 5 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 -0.000001772 0.000000035 -0.000000318 2 9 -0.000000955 0.000000934 -0.000001154 3 9 -0.000000455 -0.000000800 0.000001259 4 8 -0.000001373 -0.000000874 -0.000000732 5 1 -0.000000432 -0.000000072 0.000000909 6 7 0.000002064 0.000000015 -0.000002291 7 7 0.000000536 0.000000341 -0.000000307 8 7 0.000000799 -0.000000703 -0.000000703 9 7 -0.000000922 -0.000000257 -0.000000066 10 7 -0.000000591 -0.000001083 -0.000000818 11 6 -0.000001368 -0.000000519 0.000002047 12 6 0.000000729 -0.000001133 0.000002582 13 6 -0.000000309 0.000000637 0.000000636 14 6 -0.000001317 -0.000000129 0.000000612 15 6 0.000002816 0.000001962 -0.000003487 16 6 -0.000000041 0.000001058 0.000000606 17 6 0.000000615 0.000001380 0.000001361 18 6 0.000001640 0.000000489 -0.000001035 19 6 0.000004158 0.000001799 0.000000546 20 6 0.000000736 0.000000461 0.000001208 21 6 0.000001190 -0.000000933 0.000002592 22 6 -0.000000303 0.000000499 -0.000000440 23 6 0.000000019 0.000000164 -0.000000499 24 6 -0.000001095 0.000000234 -0.000000939 25 6 -0.000000893 0.000000331 -0.000000067 26 6 -0.000000647 -0.000000420 -0.000001085 27 6 -0.000001157 0.000000673 0.000000242 28 6 -0.000000935 -0.000001445 -0.000000828 29 6 -0.000000324 0.000000337 0.000000677 30 6 -0.000000584 -0.000001564 -0.000000388 31 6 -0.000000540 0.000000331 0.000000823 32 1 0.000000328 0.000000710 -0.000000447 33 1 0.000001376 -0.000000487 0.000000926 34 1 0.000000148 0.000000061 -0.000000729 35 1 0.000000826 0.000002309 0.000000104 36 1 0.000000752 -0.000000900 0.000000110 37 1 -0.000001314 -0.000000312 -0.000000890 38 1 -0.000001663 -0.000000118 -0.000000712 39 1 -0.000001485 -0.000000311 -0.000000883 40 1 0.000000224 -0.000000890 0.000000188 41 1 0.000000272 -0.000000242 0.000000422 42 1 0.000000906 -0.000000549 0.000000879 43 1 0.000000343 -0.000001018 0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004158 RMS 0.000001085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001987 RMS 0.000000541 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 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 DE= 5.09D-10 DEPred=-8.51D-11 R=-5.98D+00 Trust test=-5.98D+00 RLast= 6.01D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00135 0.00237 0.00323 0.00358 0.00719 Eigenvalues --- 0.01063 0.01322 0.01499 0.01671 0.01834 Eigenvalues --- 0.01878 0.01956 0.02005 0.02011 0.02046 Eigenvalues --- 0.02119 0.02157 0.02170 0.02193 0.02211 Eigenvalues --- 0.02232 0.02234 0.02306 0.02310 0.02423 Eigenvalues --- 0.02503 0.02525 0.02578 0.02722 0.02826 Eigenvalues --- 0.03211 0.03563 0.03705 0.04031 0.05511 Eigenvalues --- 0.05621 0.05765 0.06238 0.06688 0.07071 Eigenvalues --- 0.07269 0.07873 0.09151 0.09817 0.12351 Eigenvalues --- 0.12976 0.14188 0.15046 0.15765 0.15851 Eigenvalues --- 0.15937 0.15963 0.16001 0.16013 0.16067 Eigenvalues --- 0.16460 0.17462 0.18774 0.20536 0.20814 Eigenvalues --- 0.21899 0.22115 0.22633 0.22798 0.23742 Eigenvalues --- 0.23975 0.24250 0.24338 0.24450 0.24995 Eigenvalues --- 0.25066 0.25590 0.25913 0.26315 0.28124 Eigenvalues --- 0.28787 0.29592 0.30469 0.31723 0.32129 Eigenvalues --- 0.32856 0.33575 0.34382 0.34985 0.35132 Eigenvalues --- 0.35193 0.35357 0.35402 0.35436 0.35479 Eigenvalues --- 0.35557 0.35568 0.35705 0.35902 0.35964 Eigenvalues --- 0.36039 0.36150 0.36327 0.40496 0.42046 Eigenvalues --- 0.42636 0.42789 0.43567 0.46088 0.46733 Eigenvalues --- 0.46851 0.47199 0.48258 0.49226 0.49930 Eigenvalues --- 0.50795 0.51288 0.51520 0.52710 0.53467 Eigenvalues --- 0.55082 0.55837 0.57001 0.59867 0.60804 Eigenvalues --- 0.64775 0.66343 1.29707 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-3.27554088D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.17880 0.82120 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00017097 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 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.24083 -0.00000 -0.00000 -0.00000 -0.00000 3.24083 R3 2.54101 0.00000 0.00000 0.00000 0.00000 2.54101 R4 2.55794 -0.00000 -0.00000 -0.00000 -0.00000 2.55794 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60610 0.00000 0.00000 0.00000 0.00000 2.60610 R7 2.55823 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49264 -0.00000 -0.00000 -0.00000 -0.00000 2.49263 R11 2.53144 -0.00000 -0.00000 -0.00000 -0.00000 2.53144 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 0.00000 -0.00000 0.00000 -0.00000 2.45495 R14 2.60339 -0.00000 -0.00000 0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 0.00000 -0.00000 2.18740 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86523 0.00000 0.00000 -0.00000 0.00000 2.86524 R19 2.05060 0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96306 -0.00000 0.00000 -0.00000 -0.00000 2.96306 R22 2.77294 -0.00000 -0.00000 -0.00000 -0.00000 2.77293 R23 2.79377 0.00000 -0.00000 -0.00000 -0.00000 2.79377 R24 2.77557 -0.00000 -0.00001 -0.00000 -0.00001 2.77556 R25 2.98646 0.00000 0.00001 0.00001 0.00002 2.98648 R26 2.54024 0.00000 0.00000 -0.00000 0.00000 2.54024 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73281 0.00000 -0.00000 0.00000 -0.00000 2.73281 R29 2.54924 0.00000 0.00001 0.00000 0.00001 2.54925 R30 2.05726 0.00000 0.00000 0.00000 0.00000 2.05726 R31 2.51984 -0.00000 0.00000 0.00000 0.00000 2.51985 R32 2.79168 -0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 -0.00000 -0.00000 2.64455 R38 2.64303 -0.00000 -0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 0.00000 -0.00000 0.00000 2.04781 R41 2.64280 -0.00000 -0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 -0.00000 0.00000 -0.00000 2.64082 R44 2.70927 0.00000 -0.00000 0.00000 0.00000 2.70927 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 -0.00000 -0.00000 0.00000 -0.00000 1.55364 A2 1.86980 0.00000 -0.00001 0.00000 -0.00000 1.86980 A3 1.79679 -0.00000 -0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 0.00000 0.00000 0.00000 0.00000 1.79616 A5 1.90786 0.00000 -0.00000 0.00000 0.00000 1.90786 A6 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28028 -0.00000 -0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 -0.00000 -0.00000 -0.00000 -0.00000 1.95486 A9 1.99788 0.00000 0.00000 -0.00000 0.00000 1.99789 A10 2.15941 -0.00000 -0.00000 -0.00000 -0.00001 2.15941 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92604 0.00000 0.00000 -0.00000 0.00000 1.92604 A13 2.21201 -0.00000 -0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 -0.00000 -0.00000 0.00000 -0.00000 2.14513 A15 1.93105 0.00000 0.00000 0.00000 0.00000 1.93105 A16 1.88965 -0.00000 0.00000 -0.00000 0.00000 1.88965 A17 1.90190 -0.00000 -0.00000 -0.00000 -0.00000 1.90190 A18 1.96151 0.00000 0.00000 -0.00000 0.00000 1.96151 A19 1.87389 -0.00000 -0.00000 0.00000 -0.00000 1.87389 A20 1.90506 -0.00000 -0.00000 -0.00000 -0.00000 1.90506 A21 1.97114 0.00000 -0.00000 0.00000 0.00000 1.97114 A22 2.00505 -0.00000 0.00000 -0.00000 -0.00000 2.00505 A23 2.00654 -0.00000 0.00000 0.00000 0.00000 2.00655 A24 2.12705 -0.00000 -0.00000 -0.00000 -0.00001 2.12704 A25 2.10827 -0.00000 -0.00000 -0.00000 -0.00001 2.10826 A26 2.03172 -0.00000 -0.00000 0.00000 -0.00000 2.03172 A27 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A28 1.94691 0.00000 0.00001 0.00000 0.00001 1.94692 A29 2.08078 -0.00000 -0.00001 -0.00001 -0.00002 2.08076 A30 2.10293 0.00000 0.00001 0.00000 0.00001 2.10293 A31 2.10028 0.00000 -0.00000 -0.00000 -0.00000 2.10028 A32 2.08293 -0.00000 -0.00000 -0.00000 -0.00000 2.08293 A33 2.09989 0.00000 0.00000 0.00000 0.00001 2.09989 A34 2.10750 -0.00000 -0.00000 -0.00000 -0.00000 2.10750 A35 2.07241 0.00000 -0.00000 0.00000 0.00000 2.07241 A36 2.08696 -0.00000 0.00000 0.00000 0.00000 2.08696 A37 2.03470 0.00000 0.00001 0.00000 0.00001 2.03471 A38 2.06157 -0.00000 -0.00001 0.00000 -0.00000 2.06157 A39 2.17205 -0.00000 -0.00001 -0.00000 -0.00001 2.17204 A40 2.12816 -0.00000 -0.00001 -0.00000 -0.00001 2.12815 A41 2.05349 -0.00000 -0.00001 -0.00000 -0.00001 2.05348 A42 2.11355 -0.00000 -0.00001 -0.00000 -0.00001 2.11354 A43 2.10863 0.00000 0.00001 0.00000 0.00001 2.10864 A44 2.18930 -0.00000 -0.00001 -0.00000 -0.00001 2.18929 A45 2.02630 0.00000 0.00000 -0.00000 -0.00000 2.02630 A46 2.14648 0.00000 -0.00001 -0.00000 -0.00001 2.14647 A47 1.92983 -0.00000 -0.00000 0.00000 -0.00000 1.92983 A48 1.94077 0.00000 0.00001 0.00000 0.00002 1.94079 A49 1.98896 0.00000 0.00000 -0.00000 0.00000 1.98896 A50 2.19490 -0.00000 -0.00001 -0.00000 -0.00001 2.19489 A51 2.09905 0.00000 0.00001 0.00000 0.00001 2.09905 A52 1.93382 0.00000 0.00000 0.00000 0.00000 1.93382 A53 2.10021 -0.00000 -0.00000 -0.00000 -0.00000 2.10020 A54 2.24914 0.00000 0.00000 0.00000 0.00000 2.24914 A55 1.99344 0.00000 -0.00000 0.00000 -0.00000 1.99344 A56 2.07771 0.00000 0.00000 0.00000 0.00000 2.07771 A57 2.21203 -0.00000 -0.00000 -0.00000 -0.00000 2.21203 A58 2.12019 -0.00000 -0.00000 -0.00000 -0.00000 2.12019 A59 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07433 0.00000 -0.00000 0.00000 -0.00000 2.07433 A61 2.10874 -0.00000 -0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 0.00000 0.00000 0.00000 0.00000 2.10157 A63 2.07289 -0.00000 -0.00000 -0.00000 -0.00000 2.07288 A64 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A65 2.09877 -0.00000 -0.00000 -0.00000 -0.00000 2.09876 A66 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A67 2.09399 0.00000 -0.00000 0.00000 0.00000 2.09399 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09529 -0.00000 -0.00000 -0.00000 -0.00000 2.09528 A70 2.09018 -0.00000 0.00000 -0.00000 -0.00000 2.09018 A71 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A72 2.09932 -0.00000 -0.00000 -0.00000 -0.00000 2.09932 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A75 2.09791 -0.00000 -0.00000 -0.00000 -0.00000 2.09791 A76 3.14156 -0.00000 -0.00001 0.00000 -0.00001 3.14156 A77 3.14184 -0.00000 -0.00000 -0.00000 -0.00000 3.14184 D1 0.00922 -0.00000 -0.00001 -0.00000 -0.00002 0.00920 D2 3.12523 -0.00000 -0.00005 -0.00000 -0.00005 3.12518 D3 -0.00785 0.00000 0.00002 0.00000 0.00002 -0.00784 D4 3.14002 0.00000 -0.00000 0.00000 0.00000 3.14002 D5 -0.81321 0.00000 -0.00003 0.00000 -0.00003 -0.81323 D6 1.73360 0.00000 -0.00004 0.00000 -0.00003 1.73356 D7 2.95458 0.00000 -0.00003 0.00000 -0.00002 2.95456 D8 -0.00819 -0.00000 -0.00001 0.00000 -0.00001 -0.00820 D9 3.13399 -0.00000 -0.00000 0.00000 -0.00000 3.13399 D10 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D11 -3.13187 0.00000 0.00000 -0.00000 0.00000 -3.13187 D12 -0.00009 -0.00000 -0.00001 0.00000 -0.00001 -0.00009 D13 3.12650 -0.00000 -0.00000 0.00001 0.00000 3.12650 D14 0.00524 0.00000 0.00001 -0.00000 0.00001 0.00525 D15 -3.13693 0.00000 0.00000 -0.00000 0.00000 -3.13693 D16 -0.00506 0.00000 0.00000 -0.00000 0.00000 -0.00506 D17 3.13459 0.00000 0.00000 0.00000 0.00000 3.13459 D18 -3.12953 0.00000 -0.00000 -0.00001 -0.00001 -3.12954 D19 0.01012 0.00000 -0.00000 -0.00000 -0.00001 0.01011 D20 -0.87110 0.00000 0.00008 0.00001 0.00009 -0.87101 D21 -3.02777 0.00000 0.00008 0.00001 0.00009 -3.02768 D22 1.18531 0.00000 0.00008 0.00001 0.00009 1.18540 D23 2.25182 0.00000 0.00009 0.00002 0.00010 2.25193 D24 0.09515 0.00000 0.00008 0.00002 0.00010 0.09525 D25 -1.97495 0.00000 0.00008 0.00002 0.00010 -1.97485 D26 -0.00787 0.00000 0.00001 0.00000 0.00001 -0.00786 D27 -3.12543 0.00000 0.00004 0.00000 0.00004 -3.12539 D28 0.00161 0.00000 0.00001 0.00000 0.00001 0.00161 D29 -3.14060 -0.00000 0.00000 -0.00000 0.00000 -3.14060 D30 1.14997 0.00000 0.00001 -0.00000 0.00001 1.14998 D31 -1.34991 0.00000 0.00002 -0.00000 0.00002 -1.34989 D32 -2.65846 -0.00000 0.00002 -0.00000 0.00001 -2.65845 D33 -3.01857 0.00000 0.00002 -0.00000 0.00002 -3.01855 D34 0.76473 0.00000 0.00002 -0.00000 0.00002 0.76476 D35 -0.54382 -0.00000 0.00002 -0.00000 0.00002 -0.54380 D36 -0.92351 0.00000 0.00002 -0.00000 0.00001 -0.92350 D37 2.85979 0.00000 0.00002 -0.00000 0.00002 2.85981 D38 1.55124 -0.00000 0.00002 -0.00000 0.00001 1.55126 D39 -0.03819 -0.00000 0.00002 0.00001 0.00003 -0.03816 D40 -2.56370 -0.00000 0.00001 0.00000 0.00001 -2.56369 D41 2.45033 0.00000 0.00001 0.00001 0.00002 2.45035 D42 -0.07519 -0.00000 0.00000 0.00000 0.00001 -0.07518 D43 0.10053 0.00000 -0.00001 -0.00001 -0.00002 0.10051 D44 2.67379 0.00000 -0.00000 0.00000 -0.00000 2.67379 D45 -2.36169 0.00000 -0.00001 -0.00001 -0.00002 -2.36171 D46 0.21158 0.00000 -0.00000 -0.00000 -0.00000 0.21158 D47 -2.85277 -0.00000 0.00002 -0.00001 0.00001 -2.85276 D48 0.30327 -0.00000 0.00001 -0.00001 0.00000 0.30328 D49 -0.25744 0.00000 0.00003 -0.00000 0.00002 -0.25742 D50 2.89860 0.00000 0.00002 -0.00001 0.00001 2.89862 D51 2.32165 0.00000 0.00003 -0.00000 0.00002 2.32167 D52 -0.80549 0.00000 0.00002 -0.00001 0.00001 -0.80548 D53 0.03073 -0.00000 -0.00002 0.00000 -0.00002 0.03071 D54 3.04232 -0.00000 -0.00002 0.00001 -0.00002 3.04230 D55 -2.52078 -0.00000 -0.00003 -0.00000 -0.00003 -2.52081 D56 0.49082 -0.00000 -0.00003 -0.00000 -0.00003 0.49078 D57 1.19140 0.00000 -0.00002 0.00001 -0.00002 1.19138 D58 -2.08019 -0.00000 -0.00002 0.00001 -0.00002 -2.08021 D59 -0.21489 0.00000 0.00001 0.00000 0.00001 -0.21487 D60 -2.56671 -0.00000 0.00000 0.00000 0.00000 -2.56671 D61 2.31335 0.00000 0.00001 -0.00000 0.00001 2.31336 D62 -0.03848 -0.00000 0.00000 -0.00000 -0.00000 -0.03848 D63 3.13314 -0.00000 -0.00000 -0.00000 -0.00001 3.13313 D64 -0.20401 0.00000 0.00000 0.00000 0.00001 -0.20400 D65 -0.02305 -0.00000 0.00000 0.00000 0.00000 -0.02304 D66 2.92299 0.00000 0.00001 0.00001 0.00002 2.92301 D67 -2.84899 -0.00000 -0.00002 0.00000 -0.00002 -2.84901 D68 0.46871 0.00000 -0.00002 -0.00000 -0.00002 0.46869 D69 0.48423 -0.00000 -0.00003 -0.00000 -0.00003 0.48420 D70 -2.48125 -0.00000 -0.00003 -0.00001 -0.00004 -2.48129 D71 -0.25704 0.00000 0.00002 0.00000 0.00002 -0.25702 D72 2.69605 0.00000 0.00002 0.00001 0.00003 2.69608 D73 2.76700 -0.00000 0.00001 0.00000 0.00001 2.76701 D74 -0.24010 0.00000 0.00001 0.00000 0.00001 -0.24009 D75 -0.09131 0.00000 0.00018 0.00001 0.00019 -0.09112 D76 3.02322 0.00000 0.00014 0.00001 0.00015 3.02337 D77 1.24769 -0.00000 0.00016 0.00000 0.00017 1.24786 D78 -1.92097 -0.00000 0.00013 0.00000 0.00013 -1.92084 D79 -2.68789 0.00000 0.00016 0.00001 0.00017 -2.68772 D80 0.42663 0.00000 0.00013 0.00000 0.00014 0.42676 D81 0.00536 -0.00000 -0.00002 -0.00000 -0.00002 0.00534 D82 -3.13557 -0.00000 -0.00001 0.00000 -0.00001 -3.13558 D83 3.13998 -0.00000 0.00001 -0.00000 0.00000 3.13998 D84 -0.00094 0.00000 0.00001 -0.00000 0.00001 -0.00093 D85 3.14122 0.00000 0.00010 -0.00003 0.00007 3.14130 D86 -0.00038 0.00000 0.00010 -0.00003 0.00007 -0.00031 D87 -0.00107 -0.00000 0.00010 -0.00003 0.00007 -0.00100 D88 3.14052 -0.00000 0.00010 -0.00004 0.00006 3.14058 D89 -3.14150 -0.00000 0.00001 -0.00000 0.00000 -3.14150 D90 0.00025 -0.00000 0.00001 -0.00001 0.00000 0.00026 D91 0.00010 0.00000 0.00001 -0.00000 0.00001 0.00010 D92 -3.14133 0.00000 0.00001 -0.00000 0.00001 -3.14132 D93 -3.14144 0.00000 -0.00001 0.00000 -0.00000 -3.14144 D94 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D95 0.00015 -0.00000 -0.00001 0.00000 -0.00000 0.00014 D96 -3.14151 -0.00000 -0.00001 -0.00000 -0.00001 -3.14151 D97 -0.00023 -0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D98 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14121 -0.00000 -0.00001 0.00000 -0.00000 3.14120 D100 -0.00026 0.00000 -0.00000 0.00000 -0.00000 -0.00026 D101 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D102 -3.14128 0.00000 -0.00000 0.00000 0.00000 -3.14127 D103 3.14158 -0.00000 -0.00000 0.00000 -0.00000 3.14158 D104 0.00019 0.00000 -0.00000 0.00000 -0.00000 0.00019 D105 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 -0.00000 0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000814 0.000006 NO RMS Displacement 0.000171 0.000004 NO Predicted change in Energy=-5.964533D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733000 5.276207 7.319068 2 9 0 -1.124207 7.878471 3.771825 3 9 0 3.834178 9.718465 3.960923 4 8 0 3.139124 5.677423 4.877599 5 1 0 3.376304 5.429706 3.957928 6 7 0 5.318601 7.406513 0.969538 7 7 0 4.495075 6.001963 2.519030 8 7 0 4.997051 7.113082 3.110121 9 7 0 2.016972 7.547535 8.471805 10 7 0 -0.448171 9.374189 15.437701 11 6 0 4.708236 6.228158 1.237126 12 6 0 5.478256 7.936410 2.169351 13 6 0 4.934064 7.260067 4.554953 14 6 0 3.530429 6.987295 5.059256 15 6 0 2.380825 8.044522 4.920503 16 6 0 1.044596 7.520295 4.566462 17 6 0 0.090873 8.347869 4.105474 18 6 0 0.283495 9.778398 4.193826 19 6 0 1.558970 10.217551 4.182608 20 6 0 2.589625 9.395881 4.384320 21 6 0 3.039599 7.615143 6.291359 22 6 0 2.290493 6.927903 7.363242 23 6 0 1.090013 5.482126 8.895549 24 6 0 1.333204 6.743664 9.357342 25 6 0 0.942604 7.293536 10.668627 26 6 0 0.246715 6.522400 11.606450 27 6 0 -0.113111 7.052091 12.832619 28 6 0 0.221083 8.374177 13.142831 29 6 0 0.915992 9.154799 12.215130 30 6 0 1.270690 8.614351 10.991067 31 6 0 -0.149307 8.927531 14.412499 32 1 0 4.413375 5.519012 0.476968 33 1 0 5.925093 8.892297 2.399084 34 1 0 0.837678 6.466713 4.694722 35 1 0 -0.579293 10.398636 4.430626 36 1 0 3.646664 8.420296 6.691229 37 1 0 0.580423 4.667283 9.387221 38 1 0 -0.020111 5.496127 11.383137 39 1 0 -0.651992 6.446616 13.551957 40 1 0 1.174834 10.179393 12.455836 41 1 0 1.808906 9.212648 10.267046 42 1 0 5.278747 8.256678 4.810834 43 1 0 5.595403 6.522578 5.016208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245792 0.000000 3 F 5.951952 5.292157 0.000000 4 O 2.845862 4.923753 4.201597 0.000000 5 H 3.744498 5.126956 4.313132 0.981535 0.000000 6 N 7.596793 7.041685 4.061652 4.797167 4.075630 7 N 5.585351 6.055337 4.040820 2.739849 1.910381 8 N 5.634125 6.204311 2.977273 2.938875 2.485831 9 N 2.562884 5.662715 5.325714 4.204149 5.167985 10 N 9.352174 11.780784 12.254529 11.749491 12.726772 11 C 6.837270 6.570055 4.512791 4.002307 3.132784 12 C 6.900957 6.794395 3.014704 4.231922 3.728375 13 C 4.671492 6.139899 2.757959 2.414678 2.476546 14 C 3.356386 4.910938 2.959372 1.379088 1.913834 15 C 3.719725 3.692192 2.415598 2.485965 2.958850 16 C 3.617550 2.337401 3.602831 2.807140 3.190257 17 C 4.739079 1.344647 3.988955 4.125445 4.396760 18 C 5.669032 2.401965 3.558818 5.043824 5.341558 19 C 5.855300 3.583222 2.339830 4.857228 5.126075 20 C 5.130133 4.058354 1.353601 3.791069 4.065860 21 C 2.869496 4.873877 3.238248 2.400705 3.214717 22 C 1.743802 5.045992 4.663258 2.909003 3.875531 23 C 1.714972 6.074355 7.058862 4.514524 5.441504 24 C 2.543193 6.206824 6.650237 4.946344 5.920677 25 C 3.989221 7.223554 7.696413 6.400979 7.377685 26 C 4.705708 8.068439 9.029884 7.372752 8.335958 27 C 6.079567 9.154410 10.069639 8.703396 9.673070 28 C 6.767535 9.480047 9.958364 9.170688 10.148289 29 C 6.299396 8.779568 8.772996 8.418659 9.386737 30 C 4.984026 7.641631 7.563958 7.034991 8.002538 31 C 8.197074 10.736615 11.212902 10.596760 11.574229 32 H 7.352394 6.862066 5.487150 4.584142 3.633260 33 H 7.406483 7.252924 2.737484 4.923421 4.573386 34 H 3.017630 2.587237 4.482339 2.439893 2.839519 35 H 6.318946 2.661238 4.490210 6.026298 6.368709 36 H 3.733843 5.619405 3.029022 3.327192 4.060500 37 H 2.444684 6.689556 8.096052 5.282426 6.154304 38 H 4.431526 8.051501 9.368722 7.234340 8.165401 39 H 6.775467 9.895665 11.082358 9.497827 10.454983 40 H 7.123143 9.273181 8.913367 9.030828 9.981003 41 H 4.918527 7.250592 6.642647 6.581295 7.521460 42 H 5.267520 6.497723 2.223949 3.351866 3.512622 43 H 4.666344 6.967072 3.798583 2.601308 2.690489 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197844 6.630635 6.149575 0.000000 10 N 15.698890 14.237263 13.665002 7.611656 0.000000 11 C 1.353761 1.319045 2.091558 7.830979 15.431862 12 C 1.321300 2.197955 1.339581 7.200877 14.602700 13 C 3.608950 2.433212 1.453655 4.892217 12.323642 14 C 4.483201 2.890357 2.442525 3.774906 11.368318 15 C 4.964646 3.795942 3.315072 3.604321 10.971904 16 C 5.587300 4.289885 4.231861 4.024669 11.128752 17 C 6.168418 5.236132 5.156162 4.838930 11.391369 18 C 6.432275 5.899476 5.522313 5.126675 11.274904 19 C 5.688636 5.399943 4.754824 5.073062 11.463725 20 C 4.802669 4.316101 3.553935 4.522372 11.463242 21 C 5.793026 4.353300 3.768814 2.409291 9.945570 22 C 7.090695 5.402216 5.044679 1.299104 8.870258 23 C 9.187267 7.247391 7.169110 2.303199 7.766203 24 C 9.310103 7.570341 7.251760 1.377652 6.860300 25 C 10.641167 8.983548 8.579167 2.458619 5.385856 26 C 11.817343 10.044930 9.752036 3.743088 4.826391 27 C 13.052272 11.344967 10.983826 4.878465 3.505832 28 C 13.232918 11.694424 11.182822 5.072183 2.591207 29 C 12.202573 10.805765 10.184538 4.219944 3.506286 30 C 10.875454 9.433803 8.845840 2.835792 4.827462 31 C 14.591940 13.099002 12.550736 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589242 16.196313 33 H 2.149183 3.226975 2.128954 7.345729 14.520890 34 H 5.902448 4.280909 4.497681 4.101862 11.203501 35 H 7.464388 6.980985 6.605620 5.585741 11.055424 36 H 6.046559 4.896467 4.044341 2.566721 9.704553 37 H 10.040473 8.017351 8.055465 3.346268 7.734421 38 H 11.857254 9.960681 9.809651 4.102906 5.626907 39 H 13.960181 12.182590 11.890660 5.843230 3.488303 40 H 12.521769 11.278964 10.552440 4.848543 3.489129 41 H 10.100680 8.806574 8.111351 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954268 12.123396 43 H 4.151325 2.778067 2.083239 5.079061 12.379984 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481926 2.538638 0.000000 14 C 4.070896 3.611979 1.516217 0.000000 15 C 4.720518 4.144226 2.695928 1.567984 0.000000 16 C 5.116283 5.057335 3.898180 2.589653 1.478400 17 C 5.834435 5.739492 4.984159 3.819871 2.449525 18 C 6.397235 5.871708 5.300962 4.368273 2.816590 19 C 5.874436 4.961613 4.502956 3.884548 2.437619 20 C 4.942450 3.921776 3.176037 2.672440 1.468761 21 C 5.500304 4.800126 2.594259 1.467374 1.580378 22 C 6.623022 6.177008 3.871083 2.617121 2.687373 23 C 8.502914 8.397733 6.064534 4.789396 4.902352 24 C 8.808774 8.382799 6.024600 4.833291 4.740811 25 C 10.211181 9.655211 7.301361 6.185117 5.972720 26 C 11.292238 10.882430 8.499353 7.339255 7.181446 27 C 12.584900 12.072725 9.697267 8.585148 8.355012 28 C 12.902936 12.175663 9.859263 8.844174 8.507634 29 C 11.977600 11.100287 8.855123 7.920851 7.522634 30 C 10.613671 9.797239 7.528476 6.552871 6.197488 31 C 14.299398 13.510975 11.215717 10.236608 9.863025 32 H 1.080589 3.137188 4.464567 4.892117 5.500406 33 H 3.150956 1.079889 2.879946 4.054622 4.431491 34 H 5.195488 5.483838 4.174844 2.766731 2.218504 35 H 7.453140 6.918802 6.345327 5.377940 3.813677 36 H 5.973244 4.902678 2.750855 2.174935 2.208852 37 H 9.268183 9.315235 7.001966 5.728549 5.882071 38 H 11.217606 11.003676 8.618551 7.404148 7.350133 39 H 13.432603 13.013960 10.621290 9.482139 9.287264 40 H 12.407926 11.373749 9.223785 8.393314 7.924224 41 H 9.942472 8.981401 6.797587 5.919199 5.502466 42 H 4.148706 2.668296 1.085134 2.174779 2.907747 43 H 3.892969 3.180760 1.092710 2.117057 3.557947 16 17 18 19 20 16 C 0.000000 17 C 1.344238 0.000000 18 C 2.411879 1.446141 0.000000 19 C 2.772564 2.378438 1.349006 0.000000 20 C 2.436824 2.723940 2.345388 1.333446 0.000000 21 C 2.638996 3.742989 4.083556 3.662188 2.647697 22 C 3.118520 4.179436 4.711535 4.633934 3.879997 23 C 4.785101 5.670589 6.419862 6.697460 6.157719 24 C 4.861994 5.630185 6.080576 6.236725 5.774410 25 C 6.107228 6.701645 6.966492 7.141303 6.828254 26 C 7.154987 7.721481 8.096288 8.395808 8.118207 27 C 8.359956 8.825176 9.067459 9.361554 9.174525 28 C 8.658025 9.038334 9.058721 9.245192 9.130465 29 C 7.822420 8.191366 8.070331 8.127993 8.011289 30 C 6.521015 6.991022 6.966495 7.000605 6.782293 31 C 10.017493 10.326106 10.263166 10.451461 10.406031 32 H 5.663724 6.312885 7.000951 6.629907 5.798584 33 H 5.513544 6.102974 5.986143 4.899009 3.914091 34 H 1.081342 2.108004 3.394890 3.853740 3.427199 35 H 3.307615 2.181855 1.088657 2.160202 3.324110 36 H 3.477843 4.397161 4.403677 3.725825 2.718626 37 H 5.620930 6.456255 7.292669 7.671442 7.171161 38 H 7.190127 7.817234 8.373543 8.754025 8.426283 39 H 9.207080 9.664505 9.977501 10.338908 10.161290 40 H 8.326463 8.617308 8.319621 8.282229 8.231944 41 H 5.995405 6.454801 6.287365 6.171927 5.937134 42 H 4.304650 5.236400 5.258220 4.251639 2.951453 43 H 4.680551 5.870347 6.284349 5.535386 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365237 0.000000 25 C 4.864288 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447338 6.306966 5.211373 4.269112 2.794650 29 C 6.478527 5.512634 4.953627 3.762258 2.420058 30 C 5.120031 4.128586 3.772887 2.484439 1.398628 31 C 8.822948 7.722899 6.621440 5.702782 4.228332 32 H 6.331522 7.342505 9.050890 9.478833 10.911696 33 H 5.010689 6.458485 8.786997 8.609264 9.786040 34 H 2.952388 3.073169 4.322040 4.697050 6.031764 35 H 4.930166 5.374188 6.847933 6.425652 7.132354 36 H 1.084756 2.125568 4.475302 3.907858 4.939759 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737089 2.160561 39 H 8.228584 6.869501 5.064283 4.650165 3.402000 40 H 6.932063 6.144216 5.894671 4.629253 3.402384 41 H 4.457883 3.726133 4.039134 2.673899 2.143534 42 H 2.759947 4.148505 6.475224 6.207034 7.351430 43 H 3.058078 4.073732 6.035757 6.087748 7.361573 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397462 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433683 2.452539 3.717616 32 H 11.926157 13.247699 13.643731 12.776348 11.401925 33 H 11.074113 12.194463 12.175068 11.023373 9.775628 34 H 6.937170 8.214137 8.682693 7.986768 6.666619 35 H 8.197558 9.055948 8.980065 8.023809 7.045957 36 H 6.270650 7.329704 7.304786 6.205605 4.916453 37 H 2.911666 4.247242 5.289121 5.314835 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403056 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631887 9.740236 9.747613 8.640824 7.374804 43 H 8.487624 9.693493 9.917346 8.980532 7.666655 31 32 33 34 35 31 C 0.000000 32 H 15.054405 0.000000 33 H 13.461862 4.166399 0.000000 34 H 10.072982 5.610098 6.085656 0.000000 35 H 10.098853 8.023022 6.978772 4.187789 0.000000 36 H 8.618857 6.900894 4.882268 3.961430 5.184869 37 H 6.628396 9.737021 9.759626 5.032263 7.665584 38 H 4.579111 11.772887 11.295691 6.812689 8.525532 39 H 2.673605 14.052535 13.176721 8.981655 9.940947 40 H 2.673769 13.255210 11.196421 8.610026 8.217605 41 H 4.593547 10.782942 8.885406 6.287626 6.416686 42 H 11.050149 5.198662 2.576492 4.789630 6.248934 43 H 11.272790 4.796773 3.545927 4.768902 7.313932 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634004 2.243057 0.000000 39 H 8.333273 4.693602 2.450812 0.000000 40 H 6.514219 6.336645 4.950915 4.297953 0.000000 41 H 4.097760 4.789948 4.289929 4.949505 2.475367 42 H 2.495266 7.476719 8.882213 10.717147 8.887350 43 H 3.194467 6.906367 8.551339 10.578031 9.394775 41 42 43 41 H 0.000000 42 H 6.536354 0.000000 43 H 7.010374 1.774698 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): 0.3202121 0.0637648 0.0616382 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 2859.4099196592 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000069 -0.000008 0.000011 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2670. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 1993 1916. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2670. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2525 1372. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 A.U. after 5 cycles NFock= 5 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 -0.000000954 0.000000134 -0.000000521 2 9 0.000000663 0.000001950 -0.000000462 3 9 0.000001235 -0.000000144 0.000000692 4 8 -0.000000439 0.000000001 -0.000000143 5 1 -0.000000400 0.000000101 -0.000000229 6 7 0.000000792 -0.000000175 0.000000531 7 7 0.000000108 -0.000000114 0.000000026 8 7 0.000000369 -0.000000430 0.000000382 9 7 -0.000000171 -0.000000253 -0.000000035 10 7 -0.000000605 -0.000000610 -0.000000187 11 6 0.000000356 0.000000106 0.000000104 12 6 0.000001001 -0.000000454 0.000000592 13 6 0.000000238 -0.000000688 0.000000396 14 6 0.000000106 -0.000000178 0.000000012 15 6 0.000000464 0.000000315 0.000000216 16 6 0.000000394 0.000000878 -0.000000185 17 6 0.000000648 0.000001317 -0.000000275 18 6 0.000001286 0.000001312 0.000000036 19 6 0.000001577 0.000000521 0.000000428 20 6 0.000001254 0.000000525 0.000000426 21 6 0.000000024 -0.000000229 0.000000154 22 6 -0.000000386 -0.000000133 -0.000000144 23 6 -0.000001231 0.000000101 -0.000000549 24 6 -0.000000747 -0.000000213 -0.000000288 25 6 -0.000000716 -0.000000221 -0.000000256 26 6 -0.000001194 -0.000000099 -0.000000459 27 6 -0.000001147 -0.000000099 -0.000000489 28 6 -0.000000682 -0.000000332 -0.000000098 29 6 -0.000000272 -0.000000627 0.000000167 30 6 -0.000000251 -0.000000363 0.000000100 31 6 -0.000000666 -0.000000546 -0.000000169 32 1 0.000000206 0.000000312 -0.000000036 33 1 0.000001238 -0.000000627 0.000000835 34 1 -0.000000115 0.000000956 -0.000000431 35 1 0.000001511 0.000001590 0.000000175 36 1 0.000000380 -0.000000553 0.000000388 37 1 -0.000001580 0.000000170 -0.000000810 38 1 -0.000001568 0.000000014 -0.000000767 39 1 -0.000001536 -0.000000126 -0.000000678 40 1 0.000000172 -0.000000678 0.000000336 41 1 0.000000139 -0.000000507 0.000000246 42 1 0.000000608 -0.000000858 0.000000624 43 1 -0.000000109 -0.000001044 0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001950 RMS 0.000000656 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 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 106 109 111 116 117 118 124 160 161 DE= -5.63D-10 DEPred=-5.96D-10 R= 9.43D-01 Trust test= 9.43D-01 RLast= 5.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00088 0.00236 0.00311 0.00349 0.00710 Eigenvalues --- 0.01076 0.01332 0.01497 0.01675 0.01827 Eigenvalues --- 0.01879 0.01931 0.02013 0.02020 0.02046 Eigenvalues --- 0.02121 0.02156 0.02170 0.02195 0.02207 Eigenvalues --- 0.02230 0.02234 0.02295 0.02308 0.02418 Eigenvalues --- 0.02505 0.02532 0.02592 0.02730 0.02838 Eigenvalues --- 0.03097 0.03484 0.03747 0.03959 0.05543 Eigenvalues --- 0.05620 0.05780 0.06350 0.06724 0.07085 Eigenvalues --- 0.07264 0.07922 0.09181 0.09811 0.12410 Eigenvalues --- 0.12984 0.14397 0.15055 0.15766 0.15864 Eigenvalues --- 0.15943 0.15973 0.16002 0.16015 0.16104 Eigenvalues --- 0.16461 0.17450 0.19021 0.20578 0.20878 Eigenvalues --- 0.21998 0.22168 0.22625 0.22898 0.23781 Eigenvalues --- 0.24057 0.24253 0.24346 0.24480 0.24995 Eigenvalues --- 0.25125 0.25622 0.26112 0.26409 0.28286 Eigenvalues --- 0.28796 0.29732 0.30507 0.31797 0.32138 Eigenvalues --- 0.32999 0.33835 0.34410 0.34980 0.35139 Eigenvalues --- 0.35206 0.35397 0.35411 0.35458 0.35481 Eigenvalues --- 0.35550 0.35573 0.35709 0.35904 0.35969 Eigenvalues --- 0.36044 0.36165 0.36346 0.40772 0.42144 Eigenvalues --- 0.42763 0.42986 0.44326 0.46085 0.46808 Eigenvalues --- 0.46963 0.47181 0.48294 0.49268 0.50381 Eigenvalues --- 0.51169 0.51326 0.51708 0.52659 0.53484 Eigenvalues --- 0.55555 0.55955 0.57037 0.60021 0.61208 Eigenvalues --- 0.64785 0.67195 1.35730 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-2.79877394D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.87280 0.12720 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004582 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 -0.00000 0.00000 -0.00000 3.29531 R2 3.24083 0.00000 0.00000 -0.00000 0.00000 3.24083 R3 2.54101 -0.00000 -0.00000 0.00000 -0.00000 2.54101 R4 2.55794 -0.00000 0.00000 -0.00000 -0.00000 2.55794 R5 1.85483 0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60610 -0.00000 -0.00000 0.00000 0.00000 2.60610 R7 2.55824 -0.00000 -0.00000 0.00000 -0.00000 2.55824 R8 2.49689 -0.00000 -0.00000 0.00000 0.00000 2.49689 R9 2.56053 0.00000 0.00000 -0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 -0.00000 0.00000 2.49263 R11 2.53144 0.00000 0.00000 -0.00000 -0.00000 2.53144 R12 2.74701 0.00000 -0.00000 0.00000 0.00000 2.74701 R13 2.45495 -0.00000 0.00000 -0.00000 0.00000 2.45495 R14 2.60338 0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 -0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 0.00000 0.00000 -0.00000 0.00000 2.04202 R17 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R18 2.86524 0.00000 -0.00000 0.00000 -0.00000 2.86524 R19 2.05061 0.00000 -0.00000 0.00000 0.00000 2.05061 R20 2.06492 0.00000 -0.00000 0.00000 -0.00000 2.06492 R21 2.96306 -0.00000 0.00000 -0.00000 -0.00000 2.96306 R22 2.77293 0.00000 0.00000 -0.00000 0.00000 2.77293 R23 2.79377 0.00000 0.00000 0.00000 0.00000 2.79377 R24 2.77556 -0.00000 0.00000 -0.00000 0.00000 2.77556 R25 2.98648 -0.00000 -0.00000 0.00000 -0.00000 2.98648 R26 2.54024 0.00000 -0.00000 0.00000 0.00000 2.54024 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73281 -0.00000 0.00000 0.00000 0.00000 2.73281 R29 2.54925 0.00000 -0.00000 0.00000 -0.00000 2.54925 R30 2.05726 0.00000 -0.00000 0.00000 0.00000 2.05726 R31 2.51985 -0.00000 -0.00000 -0.00000 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-0.00000 0.00000 3.04230 D55 -2.52081 0.00000 0.00000 -0.00000 0.00000 -2.52080 D56 0.49078 -0.00000 0.00000 -0.00000 0.00000 0.49079 D57 1.19138 0.00000 0.00000 -0.00000 0.00000 1.19139 D58 -2.08021 -0.00000 0.00000 -0.00000 0.00000 -2.08021 D59 -0.21487 -0.00000 -0.00000 0.00000 -0.00000 -0.21488 D60 -2.56671 -0.00000 -0.00000 -0.00000 -0.00000 -2.56671 D61 2.31336 -0.00000 -0.00000 0.00000 -0.00000 2.31336 D62 -0.03848 -0.00000 0.00000 -0.00000 -0.00000 -0.03848 D63 3.13313 0.00000 0.00000 -0.00000 -0.00000 3.13313 D64 -0.20400 -0.00000 -0.00000 0.00000 -0.00000 -0.20400 D65 -0.02304 0.00000 -0.00000 0.00000 0.00000 -0.02304 D66 2.92301 -0.00000 -0.00000 0.00000 0.00000 2.92301 D67 -2.84901 -0.00000 0.00000 -0.00000 0.00000 -2.84900 D68 0.46869 0.00000 0.00000 0.00000 0.00000 0.46869 D69 0.48420 0.00000 0.00000 -0.00000 0.00000 0.48420 D70 -2.48129 0.00000 0.00000 -0.00000 0.00000 -2.48129 D71 -0.25702 -0.00000 -0.00000 0.00000 -0.00000 -0.25702 D72 2.69608 -0.00000 -0.00000 0.00000 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-0.00001 -0.00001 0.00025 D91 0.00010 0.00000 -0.00000 -0.00000 -0.00000 0.00010 D92 -3.14132 -0.00000 -0.00000 -0.00001 -0.00001 -3.14133 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D98 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14120 -0.00000 0.00000 0.00000 0.00001 3.14121 D100 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14127 0.00000 -0.00000 0.00000 0.00000 -3.14127 D103 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D104 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D105 0.00013 0.00000 -0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 0.00000 -0.00000 0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 0.00000 -0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000264 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.350890D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732996 5.276214 7.319068 2 9 0 -1.124212 7.878419 3.771805 3 9 0 3.834151 9.718471 3.960911 4 8 0 3.139140 5.677425 4.877607 5 1 0 3.376324 5.429707 3.957938 6 7 0 5.318608 7.406523 0.969543 7 7 0 4.495093 6.001970 2.519038 8 7 0 4.997055 7.113097 3.110126 9 7 0 2.016970 7.547541 8.471806 10 7 0 -0.448140 9.374183 15.437716 11 6 0 4.708255 6.228162 1.237134 12 6 0 5.478255 7.936427 2.169354 13 6 0 4.934063 7.260088 4.554958 14 6 0 3.530430 6.987303 5.059258 15 6 0 2.380814 8.044516 4.920497 16 6 0 1.044593 7.520272 4.566452 17 6 0 0.090861 8.347833 4.105458 18 6 0 0.283466 9.778365 4.193806 19 6 0 1.558936 10.217531 4.182590 20 6 0 2.589601 9.395875 4.384308 21 6 0 3.039589 7.615152 6.291356 22 6 0 2.290488 6.927909 7.363242 23 6 0 1.090009 5.482133 8.895549 24 6 0 1.333201 6.743669 9.357343 25 6 0 0.942605 7.293540 10.668629 26 6 0 0.246648 6.522429 11.606422 27 6 0 -0.113170 7.052117 12.832594 28 6 0 0.221099 8.374177 13.142840 29 6 0 0.916074 9.154774 12.215168 30 6 0 1.270764 8.614329 10.991102 31 6 0 -0.149283 8.927527 14.412511 32 1 0 4.413403 5.519010 0.476978 33 1 0 5.925081 8.892319 2.399084 34 1 0 0.837687 6.466688 4.694715 35 1 0 -0.579329 10.398594 4.430604 36 1 0 3.646644 8.420314 6.691224 37 1 0 0.580425 4.667288 9.387224 38 1 0 -0.020241 5.496178 11.383080 39 1 0 -0.652105 6.446661 13.551908 40 1 0 1.174974 10.179348 12.455900 41 1 0 1.809031 9.212608 10.267103 42 1 0 5.278735 8.256704 4.810834 43 1 0 5.595409 6.522608 5.016217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245777 0.000000 3 F 5.951950 5.292156 0.000000 4 O 2.845864 4.923752 4.201597 0.000000 5 H 3.744500 5.126953 4.313132 0.981535 0.000000 6 N 7.596795 7.041682 4.061650 4.797168 4.075632 7 N 5.585354 6.055333 4.040819 2.739850 1.910382 8 N 5.634129 6.204309 2.977273 2.938875 2.485831 9 N 2.562884 5.662729 5.325716 4.204149 5.167985 10 N 9.352174 11.780826 12.254534 11.749490 12.726772 11 C 6.837272 6.570051 4.512790 4.002308 3.132786 12 C 6.900959 6.794393 3.014703 4.231923 3.728376 13 C 4.671498 6.139898 2.757960 2.414678 2.476546 14 C 3.356388 4.910938 2.959373 1.379088 1.913834 15 C 3.719719 3.692193 2.415598 2.485964 2.958849 16 C 3.617539 2.337402 3.602831 2.807139 3.190254 17 C 4.739065 1.344647 3.988954 4.125445 4.396758 18 C 5.669017 2.401965 3.558818 5.043824 5.341556 19 C 5.855288 3.583221 2.339830 4.857227 5.126073 20 C 5.130126 4.058354 1.353601 3.791069 4.065859 21 C 2.869496 4.873878 3.238249 2.400704 3.214716 22 C 1.743802 5.045994 4.663258 2.909004 3.875531 23 C 1.714972 6.074349 7.058861 4.514525 5.441506 24 C 2.543192 6.206832 6.650238 4.946345 5.920677 25 C 3.989221 7.223572 7.696415 6.400979 7.377685 26 C 4.705708 8.068406 9.029878 7.372754 8.335959 27 C 6.079567 9.154391 10.069635 8.703398 9.673071 28 C 6.767535 9.480080 9.958367 9.170688 10.148289 29 C 6.299396 8.779648 8.773008 8.418657 9.386735 30 C 4.984026 7.641709 7.563971 7.034988 8.002537 31 C 8.197073 10.736654 11.212907 10.596759 11.574228 32 H 7.352396 6.862061 5.487148 4.584144 3.633262 33 H 7.406486 7.252923 2.737484 4.923422 4.573387 34 H 3.017620 2.587236 4.482338 2.439892 2.839515 35 H 6.318927 2.661239 4.490210 6.026297 6.368707 36 H 3.733845 5.619406 3.029023 3.327192 4.060499 37 H 2.444684 6.689549 8.096051 5.282428 6.154306 38 H 4.431526 8.051418 9.368708 7.234344 8.165403 39 H 6.775467 9.895616 11.082348 9.497830 10.454984 40 H 7.123142 9.273297 8.913387 9.030824 9.981001 41 H 4.918526 7.250715 6.642670 6.581290 7.521457 42 H 5.267525 6.497723 2.223950 3.351866 3.512622 43 H 4.666354 6.967072 3.798584 2.601308 2.690489 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197844 6.630635 6.149574 0.000000 10 N 15.698889 14.237261 13.664997 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830980 15.431863 12 C 1.321300 2.197955 1.339581 7.200876 14.602696 13 C 3.608950 2.433212 1.453655 4.892214 12.323633 14 C 4.483201 2.890358 2.442524 3.774906 11.368316 15 C 4.964645 3.795941 3.315072 3.604326 10.971914 16 C 5.587298 4.289882 4.231859 4.024680 11.128774 17 C 6.168416 5.236129 5.156161 4.838942 11.391400 18 C 6.432275 5.899474 5.522312 5.126684 11.274933 19 C 5.688635 5.399941 4.754824 5.073068 11.463745 20 C 4.802668 4.316100 3.553934 4.522376 11.463253 21 C 5.793026 4.353301 3.768814 2.409291 9.945569 22 C 7.090696 5.402217 5.044679 1.299104 8.870258 23 C 9.187268 7.247394 7.169112 2.303199 7.766203 24 C 9.310104 7.570342 7.251760 1.377652 6.860300 25 C 10.641167 8.983549 8.579166 2.458619 5.385855 26 C 11.817343 10.044934 9.752041 3.743088 4.826390 27 C 13.052272 11.344969 10.983829 4.878465 3.505832 28 C 13.232918 11.694423 11.182818 5.072183 2.591206 29 C 12.202572 10.805761 10.184529 4.219944 3.506285 30 C 10.875453 9.433800 8.845831 2.835792 4.827462 31 C 14.591939 13.099000 12.550731 6.472171 1.157524 32 H 2.150516 2.099985 3.132928 8.589244 16.196316 33 H 2.149183 3.226976 2.128954 7.345727 14.520884 34 H 5.902444 4.280905 4.497678 4.101874 11.203524 35 H 7.464388 6.980984 6.605619 5.585748 11.055458 36 H 6.046559 4.896467 4.044340 2.566718 9.704547 37 H 10.040475 8.017354 8.055468 3.346268 7.734421 38 H 11.857255 9.960688 9.809662 4.102906 5.626907 39 H 13.960181 12.182594 11.890667 5.843230 3.488303 40 H 12.521768 11.278958 10.552426 4.848543 3.489128 41 H 10.100678 8.806567 8.111336 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954265 12.123385 43 H 4.151325 2.778068 2.083239 5.079056 12.379968 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070896 3.611979 1.516217 0.000000 15 C 4.720517 4.144226 2.695928 1.567983 0.000000 16 C 5.116280 5.057333 3.898180 2.589653 1.478400 17 C 5.834433 5.739491 4.984159 3.819871 2.449525 18 C 6.397234 5.871709 5.300962 4.368273 2.816590 19 C 5.874434 4.961614 4.502956 3.884547 2.437618 20 C 4.942449 3.921776 3.176037 2.672440 1.468762 21 C 5.500304 4.800126 2.594259 1.467374 1.580378 22 C 6.623023 6.177008 3.871084 2.617122 2.687373 23 C 8.502916 8.397735 6.064537 4.789397 4.902349 24 C 8.808776 8.382799 6.024599 4.833292 4.740812 25 C 10.211182 9.655210 7.301358 6.185117 5.972724 26 C 11.292239 10.882433 8.499362 7.339257 7.181435 27 C 12.584901 12.072726 9.697272 8.585149 8.355005 28 C 12.902937 12.175660 9.859257 8.844173 8.507642 29 C 11.977601 11.100281 8.855105 7.920848 7.522657 30 C 10.613672 9.797232 7.528458 6.552868 6.197512 31 C 14.299399 13.510971 11.215709 10.236606 9.863034 32 H 1.080589 3.137189 4.464567 4.892118 5.500406 33 H 3.150956 1.079889 2.879946 4.054622 4.431492 34 H 5.195484 5.483835 4.174843 2.766731 2.218505 35 H 7.453139 6.918803 6.345327 5.377939 3.813676 36 H 5.973244 4.902678 2.750856 2.174935 2.208852 37 H 9.268186 9.315237 7.001969 5.728551 5.882068 38 H 11.217607 11.003682 8.618571 7.404151 7.350108 39 H 13.432604 13.013963 10.621302 9.482141 9.287249 40 H 12.407927 11.373739 9.223758 8.393309 7.924258 41 H 9.942472 8.981391 6.797556 5.919194 5.502506 42 H 4.148706 2.668296 1.085134 2.174779 2.907747 43 H 3.892969 3.180760 1.092710 2.117057 3.557947 16 17 18 19 20 16 C 0.000000 17 C 1.344238 0.000000 18 C 2.411879 1.446141 0.000000 19 C 2.772563 2.378437 1.349006 0.000000 20 C 2.436825 2.723940 2.345388 1.333446 0.000000 21 C 2.638997 3.742989 4.083555 3.662186 2.647697 22 C 3.118522 4.179438 4.711534 4.633932 3.879996 23 C 4.785097 5.670583 6.419853 6.697453 6.157715 24 C 4.862000 5.630191 6.080578 6.236725 5.774410 25 C 6.107239 6.701658 6.966502 7.141309 6.828257 26 C 7.154969 7.721453 8.096255 8.395782 8.118193 27 C 8.359945 8.825158 9.067437 9.361536 9.174515 28 C 8.658043 9.038359 9.058744 9.245207 9.130474 29 C 7.822465 8.191430 8.070397 8.128040 8.011316 30 C 6.521061 6.991087 6.966561 7.000653 6.782321 31 C 10.017514 10.326135 10.263193 10.451479 10.406042 32 H 5.663721 6.312882 7.000949 6.629905 5.798583 33 H 5.513544 6.102974 5.986144 4.899010 3.914091 34 H 1.081342 2.108004 3.394890 3.853738 3.427199 35 H 3.307614 2.181856 1.088657 2.160202 3.324110 36 H 3.477845 4.397162 4.403677 3.725824 2.718626 37 H 5.620926 6.456248 7.292659 7.671434 7.171157 38 H 7.190080 7.817165 8.373471 8.753973 8.426253 39 H 9.207054 9.664465 9.977455 10.338873 10.161270 40 H 8.326528 8.617403 8.319722 8.282303 8.231987 41 H 5.995481 6.454907 6.287477 6.172011 5.937185 42 H 4.304650 5.236401 5.258221 4.251639 2.951453 43 H 4.680550 5.870347 6.284349 5.535386 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447337 6.306966 5.211372 4.269111 2.794649 29 C 6.478526 5.512634 4.953627 3.762258 2.420057 30 C 5.120030 4.128586 3.772886 2.484439 1.398628 31 C 8.822947 7.722898 6.621439 5.702782 4.228332 32 H 6.331522 7.342506 9.050892 9.478835 10.911698 33 H 5.010689 6.458485 8.786999 8.609264 9.786037 34 H 2.952390 3.073173 4.322039 4.697058 6.031778 35 H 4.930164 5.374185 6.847920 6.425652 7.132362 36 H 1.084756 2.125568 4.475303 3.907857 4.939756 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228584 6.869501 5.064282 4.650165 3.402000 40 H 6.932063 6.144216 5.894671 4.629252 3.402384 41 H 4.457881 3.726132 4.039134 2.673899 2.143534 42 H 2.759947 4.148505 6.475227 6.207032 7.351426 43 H 3.058079 4.073733 6.035763 6.087747 7.361568 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433682 2.452539 3.717616 32 H 11.926157 13.247700 13.643733 12.776353 11.401929 33 H 11.074116 12.194464 12.175063 11.023363 9.775618 34 H 6.937156 8.214131 8.682713 7.986812 6.666665 35 H 8.197515 9.055918 8.980089 8.023886 7.046033 36 H 6.270654 7.329706 7.304781 6.205594 4.916441 37 H 2.911666 4.247242 5.289120 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631895 9.740241 9.747605 8.640804 7.374784 43 H 8.487641 9.693504 9.917334 8.980499 7.666623 31 32 33 34 35 31 C 0.000000 32 H 15.054408 0.000000 33 H 13.461856 4.166399 0.000000 34 H 10.073004 5.610093 6.085654 0.000000 35 H 10.098884 8.023021 6.978774 4.187789 0.000000 36 H 8.618851 6.900895 4.882267 3.961433 5.184867 37 H 6.628396 9.737024 9.759628 5.032262 7.665571 38 H 4.579111 11.772884 11.295699 6.812647 8.525443 39 H 2.673605 14.052534 13.176726 8.981634 9.940888 40 H 2.673769 13.255216 11.196406 8.610088 8.217726 41 H 4.593547 10.782949 8.885391 6.287695 6.416818 42 H 11.050139 5.198662 2.576492 4.789630 6.248934 43 H 11.272776 4.796774 3.545927 4.768901 7.313932 36 37 38 39 40 36 H 0.000000 37 H 5.545748 0.000000 38 H 6.634013 2.243057 0.000000 39 H 8.333278 4.693602 2.450812 0.000000 40 H 6.514203 6.336645 4.950915 4.297953 0.000000 41 H 4.097739 4.789948 4.289929 4.949505 2.475368 42 H 2.495266 7.476722 8.882233 10.717159 8.887319 43 H 3.194467 6.906373 8.551377 10.578054 9.394726 41 42 43 41 H 0.000000 42 H 6.536319 0.000000 43 H 7.010319 1.774698 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): 0.3202118 0.0637647 0.0616383 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 2859.4097165942 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000043 -0.000036 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 594. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 2220 2134. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 57. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 3105 2922. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 A.U. after 5 cycles NFock= 5 Conv=0.11D-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 -0.000001001 0.000000096 -0.000000542 2 9 0.000000631 0.000001924 -0.000000466 3 9 0.000001431 -0.000000048 0.000000656 4 8 -0.000000369 0.000000023 -0.000000155 5 1 -0.000000417 -0.000000005 -0.000000315 6 7 0.000000918 -0.000000137 0.000000472 7 7 0.000000017 -0.000000135 0.000000145 8 7 0.000000452 -0.000000468 0.000000391 9 7 -0.000000323 -0.000000242 -0.000000039 10 7 -0.000000556 -0.000000731 -0.000000398 11 6 0.000000411 0.000000157 0.000000189 12 6 0.000000855 -0.000000457 0.000000488 13 6 0.000000193 -0.000000668 0.000000374 14 6 0.000000008 -0.000000233 0.000000181 15 6 0.000000472 0.000000320 0.000000049 16 6 0.000000347 0.000000863 -0.000000172 17 6 0.000000811 0.000001427 -0.000000144 18 6 0.000001365 0.000001226 0.000000143 19 6 0.000001340 0.000000952 0.000000381 20 6 0.000001043 0.000000133 0.000000474 21 6 0.000000130 -0.000000257 0.000000113 22 6 -0.000000325 -0.000000187 -0.000000086 23 6 -0.000001106 0.000000053 -0.000000594 24 6 -0.000000746 -0.000000075 -0.000000276 25 6 -0.000000715 -0.000000207 -0.000000250 26 6 -0.000001192 -0.000000085 -0.000000547 27 6 -0.000001156 -0.000000253 -0.000000494 28 6 -0.000000679 -0.000000427 -0.000000170 29 6 -0.000000205 -0.000000508 0.000000060 30 6 -0.000000212 -0.000000476 0.000000042 31 6 -0.000000783 -0.000000282 0.000000306 32 1 0.000000184 0.000000330 -0.000000034 33 1 0.000001263 -0.000000668 0.000000839 34 1 -0.000000094 0.000000994 -0.000000426 35 1 0.000001556 0.000001567 0.000000042 36 1 0.000000348 -0.000000536 0.000000406 37 1 -0.000001563 0.000000153 -0.000000805 38 1 -0.000001550 0.000000023 -0.000000746 39 1 -0.000001519 -0.000000128 -0.000000640 40 1 0.000000134 -0.000000645 0.000000347 41 1 0.000000104 -0.000000497 0.000000232 42 1 0.000000606 -0.000000845 0.000000624 43 1 -0.000000112 -0.000001037 0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001924 RMS 0.000000655 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 0.000000042 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 106 109 111 116 117 118 124 160 162 DE= -1.32D-11 DEPred=-1.35D-11 R= 9.76D-01 Trust test= 9.76D-01 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00065 0.00232 0.00315 0.00350 0.00702 Eigenvalues --- 0.01076 0.01315 0.01495 0.01673 0.01828 Eigenvalues --- 0.01879 0.01928 0.02007 0.02015 0.02041 Eigenvalues --- 0.02121 0.02154 0.02170 0.02194 0.02209 Eigenvalues --- 0.02229 0.02233 0.02296 0.02306 0.02415 Eigenvalues --- 0.02505 0.02534 0.02587 0.02731 0.02820 Eigenvalues --- 0.03049 0.03438 0.03717 0.03946 0.05526 Eigenvalues --- 0.05618 0.05807 0.06316 0.06727 0.07091 Eigenvalues --- 0.07217 0.07933 0.09157 0.09846 0.12427 Eigenvalues --- 0.12981 0.14243 0.15049 0.15764 0.15860 Eigenvalues --- 0.15939 0.15968 0.16002 0.16014 0.16084 Eigenvalues --- 0.16439 0.17462 0.18833 0.20542 0.20952 Eigenvalues --- 0.21963 0.22150 0.22623 0.22876 0.23769 Eigenvalues --- 0.23990 0.24247 0.24330 0.24454 0.24992 Eigenvalues --- 0.25087 0.25644 0.26032 0.26285 0.28210 Eigenvalues --- 0.28804 0.29649 0.30481 0.31685 0.32155 Eigenvalues --- 0.32960 0.33795 0.34401 0.34983 0.35134 Eigenvalues --- 0.35199 0.35376 0.35407 0.35473 0.35485 Eigenvalues --- 0.35562 0.35569 0.35709 0.35893 0.35961 Eigenvalues --- 0.36042 0.36156 0.36342 0.40803 0.42139 Eigenvalues --- 0.42760 0.42987 0.43796 0.46090 0.46792 Eigenvalues --- 0.46919 0.47195 0.48304 0.49247 0.50258 Eigenvalues --- 0.50881 0.51260 0.51589 0.52675 0.53492 Eigenvalues --- 0.55282 0.55801 0.57001 0.59969 0.61009 Eigenvalues --- 0.64783 0.66697 1.33438 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-1.56782177D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.50722357D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002058 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.24083 0.00000 0.00000 -0.00000 -0.00000 3.24083 R3 2.54101 -0.00000 0.00000 0.00000 0.00000 2.54101 R4 2.55794 0.00000 0.00000 0.00000 0.00000 2.55794 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60610 0.00000 0.00000 -0.00000 -0.00000 2.60610 R7 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49689 -0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53144 0.00000 0.00000 0.00000 0.00000 2.53144 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60338 -0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 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2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 -0.00000 0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 R41 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70927 0.00000 0.00000 0.00000 0.00000 2.70927 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 -0.00000 0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 -0.00000 0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 0.00000 -0.00000 -0.00000 1.79616 A5 1.90786 0.00000 0.00000 0.00000 0.00000 1.90786 A6 2.09492 -0.00000 0.00000 -0.00000 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0.00000 0.00000 2.10826 A26 2.03172 -0.00000 0.00000 -0.00000 -0.00000 2.03172 A27 2.15129 0.00000 0.00000 -0.00000 -0.00000 2.15129 A28 1.94692 -0.00000 0.00000 0.00000 0.00000 1.94692 A29 2.08076 0.00000 0.00000 -0.00000 -0.00000 2.08076 A30 2.10293 0.00000 0.00000 -0.00000 -0.00000 2.10293 A31 2.10028 -0.00000 0.00000 -0.00000 -0.00000 2.10028 A32 2.08293 0.00000 0.00000 0.00000 0.00000 2.08293 A33 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10750 -0.00000 0.00000 -0.00000 -0.00000 2.10750 A35 2.07241 -0.00000 0.00000 -0.00000 -0.00000 2.07241 A36 2.08696 0.00000 0.00000 0.00000 0.00000 2.08696 A37 2.03471 0.00000 0.00000 0.00000 0.00000 2.03471 A38 2.06157 -0.00000 0.00000 -0.00000 -0.00000 2.06157 A39 2.17204 -0.00000 0.00000 -0.00000 -0.00000 2.17204 A40 2.12815 -0.00000 0.00000 -0.00000 -0.00000 2.12815 A41 2.05348 0.00000 0.00000 -0.00000 -0.00000 2.05348 A42 2.11355 -0.00000 0.00000 -0.00000 -0.00000 2.11354 A43 2.10864 0.00000 0.00000 0.00000 0.00000 2.10864 A44 2.18929 -0.00000 0.00000 -0.00000 -0.00000 2.18929 A45 2.02630 0.00000 0.00000 0.00000 0.00000 2.02630 A46 2.14647 0.00000 0.00000 -0.00000 -0.00000 2.14647 A47 1.92983 -0.00000 0.00000 -0.00000 -0.00000 1.92983 A48 1.94079 0.00000 0.00000 0.00000 0.00000 1.94079 A49 1.98896 0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19489 -0.00000 0.00000 -0.00000 -0.00000 2.19489 A51 2.09905 0.00000 0.00000 0.00000 0.00000 2.09905 A52 1.93382 0.00000 0.00000 0.00000 0.00000 1.93382 A53 2.10020 -0.00000 0.00000 -0.00000 -0.00000 2.10020 A54 2.24914 -0.00000 0.00000 -0.00000 -0.00000 2.24914 A55 1.99344 -0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 0.00000 0.00000 0.00000 0.00000 2.07771 A57 2.21203 0.00000 0.00000 0.00000 0.00000 2.21203 A58 2.12019 0.00000 0.00000 0.00000 0.00000 2.12019 A59 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 -0.00000 0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 0.00000 0.00000 0.00000 0.00000 2.10874 A62 2.10157 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.45035 D42 -0.07518 -0.00000 0.00000 -0.00000 -0.00000 -0.07518 D43 0.10051 0.00000 0.00000 0.00000 0.00000 0.10051 D44 2.67379 -0.00000 0.00000 0.00000 0.00000 2.67379 D45 -2.36171 0.00000 0.00000 0.00000 0.00000 -2.36171 D46 0.21158 0.00000 0.00000 0.00000 0.00000 0.21158 D47 -2.85276 -0.00000 0.00000 0.00000 0.00000 -2.85276 D48 0.30327 -0.00000 0.00000 0.00000 0.00000 0.30328 D49 -0.25742 0.00000 0.00000 0.00000 0.00000 -0.25741 D50 2.89862 0.00000 0.00000 0.00000 0.00000 2.89862 D51 2.32167 0.00000 0.00000 0.00000 0.00000 2.32168 D52 -0.80548 0.00000 0.00000 0.00000 0.00000 -0.80548 D53 0.03071 -0.00000 0.00000 -0.00000 -0.00000 0.03071 D54 3.04230 0.00000 0.00000 -0.00000 -0.00000 3.04230 D55 -2.52080 -0.00000 0.00000 -0.00001 -0.00001 -2.52081 D56 0.49079 -0.00000 0.00000 -0.00000 -0.00000 0.49078 D57 1.19139 -0.00000 0.00000 -0.00001 -0.00001 1.19138 D58 -2.08021 -0.00000 0.00000 -0.00000 -0.00000 -2.08021 D59 -0.21488 0.00000 0.00000 -0.00000 -0.00000 -0.21488 D60 -2.56671 0.00000 0.00000 0.00000 0.00000 -2.56671 D61 2.31336 0.00000 0.00000 0.00000 0.00000 2.31336 D62 -0.03848 0.00000 0.00000 0.00000 0.00000 -0.03848 D63 3.13313 -0.00000 0.00000 -0.00000 -0.00000 3.13313 D64 -0.20400 0.00000 0.00000 -0.00000 -0.00000 -0.20400 D65 -0.02304 -0.00000 0.00000 -0.00000 -0.00000 -0.02304 D66 2.92301 0.00000 0.00000 -0.00000 -0.00000 2.92301 D67 -2.84900 0.00000 0.00000 -0.00000 -0.00000 -2.84901 D68 0.46869 -0.00000 0.00000 -0.00000 -0.00000 0.46869 D69 0.48420 -0.00000 0.00000 -0.00000 -0.00000 0.48420 D70 -2.48129 -0.00000 0.00000 -0.00000 -0.00000 -2.48129 D71 -0.25702 0.00000 0.00000 0.00000 0.00000 -0.25702 D72 2.69608 0.00000 0.00000 0.00000 0.00000 2.69608 D73 2.76701 0.00000 0.00000 0.00000 0.00000 2.76701 D74 -0.24009 -0.00000 0.00000 0.00000 0.00000 -0.24008 D75 -0.09114 0.00000 0.00000 0.00001 0.00001 -0.09113 D76 3.02336 -0.00000 0.00000 0.00001 0.00001 3.02336 D77 1.24785 0.00000 0.00000 0.00001 0.00001 1.24786 D78 -1.92085 0.00000 0.00000 0.00001 0.00001 -1.92084 D79 -2.68774 0.00000 0.00000 0.00001 0.00001 -2.68773 D80 0.42675 0.00000 0.00000 0.00001 0.00001 0.42676 D81 0.00534 -0.00000 0.00000 0.00000 0.00000 0.00534 D82 -3.13558 -0.00000 0.00000 -0.00000 -0.00000 -3.13558 D83 3.13998 -0.00000 0.00000 0.00000 0.00000 3.13998 D84 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D85 3.14123 0.00000 0.00000 0.00003 0.00003 3.14126 D86 -0.00037 0.00000 0.00000 0.00003 0.00003 -0.00035 D87 -0.00107 0.00000 0.00000 0.00003 0.00003 -0.00104 D88 3.14051 0.00000 0.00000 0.00003 0.00003 3.14054 D89 -3.14150 -0.00000 0.00000 0.00000 0.00000 -3.14150 D90 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D91 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D92 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D93 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D95 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00023 0.00000 0.00000 -0.00000 -0.00000 -0.00023 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D100 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D104 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.471697D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733000 5.276210 7.319069 2 9 0 -1.124209 7.878441 3.771810 3 9 0 3.834164 9.718469 3.960923 4 8 0 3.139133 5.677424 4.877604 5 1 0 3.376312 5.429707 3.957933 6 7 0 5.318606 7.406520 0.969541 7 7 0 4.495081 6.001970 2.519034 8 7 0 4.997053 7.113091 3.110124 9 7 0 2.016969 7.547538 8.471805 10 7 0 -0.448153 9.374186 15.437710 11 6 0 4.708244 6.228164 1.237130 12 6 0 5.478258 7.936419 2.169354 13 6 0 4.934063 7.260078 4.554956 14 6 0 3.530430 6.987299 5.059257 15 6 0 2.380818 8.044519 4.920500 16 6 0 1.044594 7.520282 4.566457 17 6 0 0.090867 8.347848 4.105462 18 6 0 0.283480 9.778379 4.193810 19 6 0 1.558952 10.217540 4.182595 20 6 0 2.589611 9.395878 4.384314 21 6 0 3.039593 7.615147 6.291358 22 6 0 2.290490 6.927906 7.363242 23 6 0 1.090013 5.482129 8.895551 24 6 0 1.333203 6.743666 9.357343 25 6 0 0.942605 7.293538 10.668628 26 6 0 0.246678 6.522417 11.606435 27 6 0 -0.113144 7.052106 12.832606 28 6 0 0.221092 8.374177 13.142836 29 6 0 0.916038 9.154785 12.215151 30 6 0 1.270732 8.614339 10.991087 31 6 0 -0.149293 8.927529 14.412506 32 1 0 4.413385 5.519016 0.476972 33 1 0 5.925093 8.892307 2.399086 34 1 0 0.837682 6.466699 4.694720 35 1 0 -0.579314 10.398612 4.430603 36 1 0 3.646652 8.420306 6.691227 37 1 0 0.580429 4.667284 9.387225 38 1 0 -0.020184 5.496156 11.383106 39 1 0 -0.652054 6.446641 13.551931 40 1 0 1.174912 10.179368 12.455871 41 1 0 1.808976 9.212626 10.267078 42 1 0 5.278741 8.256692 4.810835 43 1 0 5.595406 6.522593 5.016213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245788 0.000000 3 F 5.951950 5.292157 0.000000 4 O 2.845863 4.923752 4.201597 0.000000 5 H 3.744499 5.126951 4.313133 0.981535 0.000000 6 N 7.596795 7.041681 4.061654 4.797168 4.075633 7 N 5.585352 6.055329 4.040819 2.739850 1.910382 8 N 5.634127 6.204307 2.977274 2.938875 2.485832 9 N 2.562884 5.662725 5.325711 4.204149 5.167984 10 N 9.352174 11.780812 12.254527 11.749490 12.726772 11 C 6.837271 6.570047 4.512792 4.002308 3.132786 12 C 6.900959 6.794394 3.014708 4.231924 3.728377 13 C 4.671494 6.139898 2.757959 2.414678 2.476547 14 C 3.356386 4.910938 2.959372 1.379088 1.913834 15 C 3.719723 3.692192 2.415597 2.485965 2.958849 16 C 3.617546 2.337401 3.602832 2.807139 3.190253 17 C 4.739076 1.344647 3.988955 4.125445 4.396756 18 C 5.669029 2.401965 3.558818 5.043824 5.341554 19 C 5.855298 3.583222 2.339830 4.857228 5.126073 20 C 5.130130 4.058354 1.353601 3.791069 4.065859 21 C 2.869496 4.873878 3.238245 2.400704 3.214716 22 C 1.743802 5.045995 4.663255 2.909003 3.875531 23 C 1.714972 6.074356 7.058859 4.514524 5.441505 24 C 2.543193 6.206832 6.650234 4.946345 5.920677 25 C 3.989221 7.223567 7.696410 6.400979 7.377684 26 C 4.705708 8.068425 9.029876 7.372753 8.335958 27 C 6.079567 9.154403 10.069632 8.703397 9.673070 28 C 6.767535 9.480070 9.958361 9.170688 10.148289 29 C 6.299396 8.779616 8.772998 8.418658 9.386735 30 C 4.984026 7.641678 7.563961 7.034989 8.002537 31 C 8.197074 10.736641 11.212900 10.596759 11.574228 32 H 7.352395 6.862055 5.487150 4.584143 3.633261 33 H 7.406486 7.252927 2.737491 4.923423 4.573389 34 H 3.017627 2.587236 4.482340 2.439893 2.839515 35 H 6.318943 2.661237 4.490209 6.026298 6.368705 36 H 3.733844 5.619406 3.029018 3.327192 4.060500 37 H 2.444684 6.689559 8.096050 5.282427 6.154304 38 H 4.431527 8.051458 9.368710 7.234342 8.165402 39 H 6.775467 9.895642 11.082348 9.497829 10.454983 40 H 7.123143 9.273249 8.913372 9.030826 9.981002 41 H 4.918526 7.250663 6.642655 6.581292 7.521458 42 H 5.267522 6.497723 2.223948 3.351866 3.512623 43 H 4.666347 6.967071 3.798583 2.601308 2.690490 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197844 6.630634 6.149574 0.000000 10 N 15.698889 14.237261 13.664999 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830979 15.431862 12 C 1.321300 2.197955 1.339581 7.200877 14.602698 13 C 3.608950 2.433212 1.453655 4.892216 12.323637 14 C 4.483201 2.890356 2.442524 3.774906 11.368317 15 C 4.964646 3.795939 3.315072 3.604323 10.971910 16 C 5.587299 4.289880 4.231860 4.024675 11.128765 17 C 6.168415 5.236124 5.156159 4.838938 11.391390 18 C 6.432271 5.899468 5.522310 5.126683 11.274926 19 C 5.688633 5.399938 4.754823 5.073067 11.463740 20 C 4.802669 4.316097 3.553934 4.522373 11.463248 21 C 5.793026 4.353299 3.768813 2.409291 9.945569 22 C 7.090696 5.402215 5.044679 1.299104 8.870258 23 C 9.187268 7.247391 7.169111 2.303199 7.766203 24 C 9.310104 7.570341 7.251759 1.377652 6.860300 25 C 10.641167 8.983547 8.579166 2.458619 5.385856 26 C 11.817343 10.044932 9.752038 3.743088 4.826390 27 C 13.052272 11.344967 10.983828 4.878465 3.505831 28 C 13.232918 11.694423 11.182819 5.072183 2.591206 29 C 12.202572 10.805761 10.184533 4.219944 3.506286 30 C 10.875453 9.433800 8.845834 2.835792 4.827462 31 C 14.591939 13.099000 12.550733 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589242 16.196314 33 H 2.149183 3.226976 2.128954 7.345730 14.520887 34 H 5.902448 4.280905 4.497680 4.101866 11.203512 35 H 7.464383 6.980977 6.605617 5.585751 11.055453 36 H 6.046559 4.896465 4.044340 2.566720 9.704550 37 H 10.040475 8.017352 8.055466 3.346268 7.734421 38 H 11.857255 9.960685 9.809657 4.102906 5.626907 39 H 13.960181 12.182592 11.890664 5.843230 3.488303 40 H 12.521768 11.278959 10.552431 4.848543 3.489129 41 H 10.100678 8.806569 8.111342 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954266 12.123389 43 H 4.151324 2.778069 2.083239 5.079059 12.379975 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481926 2.538638 0.000000 14 C 4.070895 3.611980 1.516217 0.000000 15 C 4.720516 4.144227 2.695928 1.567984 0.000000 16 C 5.116279 5.057336 3.898180 2.589653 1.478400 17 C 5.834428 5.739492 4.984158 3.819870 2.449525 18 C 6.397227 5.871708 5.300961 4.368273 2.816589 19 C 5.874430 4.961614 4.502956 3.884549 2.437620 20 C 4.942447 3.921778 3.176037 2.672440 1.468761 21 C 5.500303 4.800126 2.594259 1.467374 1.580378 22 C 6.623022 6.177008 3.871083 2.617121 2.687373 23 C 8.502915 8.397735 6.064535 4.789396 4.902351 24 C 8.808774 8.382799 6.024599 4.833291 4.740812 25 C 10.211181 9.655211 7.301359 6.185116 5.972722 26 C 11.292238 10.882432 8.499357 7.339256 7.181440 27 C 12.584900 12.072726 9.697269 8.585149 8.355008 28 C 12.902936 12.175661 9.859259 8.844173 8.507638 29 C 11.977599 11.100284 8.855113 7.920849 7.522646 30 C 10.613670 9.797235 7.528466 6.552869 6.197501 31 C 14.299398 13.510973 11.215712 10.236607 9.863030 32 H 1.080589 3.137188 4.464567 4.892117 5.500403 33 H 3.150956 1.079889 2.879946 4.054624 4.431496 34 H 5.195486 5.483839 4.174844 2.766731 2.218504 35 H 7.453132 6.918802 6.345328 5.377941 3.813677 36 H 5.973243 4.902678 2.750856 2.174934 2.208851 37 H 9.268185 9.315237 7.001966 5.728550 5.882070 38 H 11.217606 11.003680 8.618562 7.404150 7.350119 39 H 13.432604 13.013962 10.621296 9.482140 9.287256 40 H 12.407925 11.373743 9.223770 8.393311 7.924242 41 H 9.942471 8.981395 6.797569 5.919196 5.502488 42 H 4.148706 2.668296 1.085134 2.174779 2.907748 43 H 3.892969 3.180759 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344238 0.000000 18 C 2.411879 1.446141 0.000000 19 C 2.772565 2.378438 1.349006 0.000000 20 C 2.436824 2.723939 2.345387 1.333447 0.000000 21 C 2.638996 3.742990 4.083557 3.662189 2.647697 22 C 3.118521 4.179439 4.711538 4.633935 3.879996 23 C 4.785101 5.670590 6.419862 6.697460 6.157717 24 C 4.861998 5.630192 6.080582 6.236728 5.774410 25 C 6.107235 6.701655 6.966502 7.141309 6.828255 26 C 7.154978 7.721469 8.096275 8.395797 8.118199 27 C 8.359950 8.825169 9.067452 9.361547 9.174518 28 C 8.658036 9.038351 9.058739 9.245203 9.130469 29 C 7.822445 8.191405 8.070373 8.128022 8.011303 30 C 6.521041 6.991061 6.966537 7.000635 6.782308 31 C 10.017505 10.326126 10.263187 10.451474 10.406036 32 H 5.663718 6.312875 7.000941 6.629900 5.798580 33 H 5.513548 6.102978 5.986147 4.899014 3.914096 34 H 1.081342 2.108004 3.394890 3.853740 3.427199 35 H 3.307615 2.181855 1.088657 2.160202 3.324110 36 H 3.477844 4.397162 4.403678 3.725826 2.718625 37 H 5.620930 6.456256 7.292670 7.671442 7.171160 38 H 7.190101 7.817199 8.373508 8.753999 8.426266 39 H 9.207066 9.664486 9.977481 10.338891 10.161279 40 H 8.326499 8.617364 8.319682 8.282273 8.231966 41 H 5.995447 6.454862 6.287432 6.171976 5.937161 42 H 4.304651 5.236401 5.258221 4.251640 2.951454 43 H 4.680550 5.870346 6.284349 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447337 6.306966 5.211373 4.269112 2.794650 29 C 6.478526 5.512634 4.953627 3.762258 2.420058 30 C 5.120030 4.128586 3.772886 2.484439 1.398628 31 C 8.822947 7.722899 6.621440 5.702782 4.228332 32 H 6.331521 7.342505 9.050891 9.478834 10.911696 33 H 5.010691 6.458487 8.786999 8.609265 9.786040 34 H 2.952388 3.073170 4.322040 4.697053 6.031770 35 H 4.930169 5.374192 6.847935 6.425661 7.132368 36 H 1.084756 2.125568 4.475302 3.907857 4.939757 37 H 4.931712 3.482991 1.079533 2.208829 2.944551 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228584 6.869501 5.064283 4.650165 3.402000 40 H 6.932063 6.144216 5.894671 4.629253 3.402384 41 H 4.457881 3.726132 4.039134 2.673899 2.143534 42 H 2.759947 4.148505 6.475225 6.207032 7.351427 43 H 3.058079 4.073732 6.035759 6.087747 7.361570 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433683 2.452539 3.717616 32 H 11.926157 13.247699 13.643731 12.776349 11.401926 33 H 11.074116 12.194465 12.175066 11.023368 9.775624 34 H 6.937161 8.214132 8.682703 7.986791 6.666643 35 H 8.197543 9.055941 8.980089 8.023862 7.046009 36 H 6.270652 7.329705 7.304783 6.205599 4.916446 37 H 2.911666 4.247242 5.289121 5.314835 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631891 9.740238 9.747607 8.640812 7.374792 43 H 8.487633 9.693499 9.917339 8.980514 7.666637 31 32 33 34 35 31 C 0.000000 32 H 15.054405 0.000000 33 H 13.461860 4.166399 0.000000 34 H 10.072993 5.610094 6.085660 0.000000 35 H 10.098881 8.023011 6.978776 4.187789 0.000000 36 H 8.618854 6.900893 4.882268 3.961431 5.184872 37 H 6.628396 9.737023 9.759628 5.032264 7.665587 38 H 4.579111 11.772885 11.295697 6.812665 8.525491 39 H 2.673605 14.052534 13.176725 8.981642 9.940924 40 H 2.673769 13.255211 11.196413 8.610059 8.217682 41 H 4.593547 10.782944 8.885399 6.287662 6.416769 42 H 11.050143 5.198662 2.576492 4.789630 6.248936 43 H 11.272782 4.796775 3.545925 4.768901 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634009 2.243057 0.000000 39 H 8.333276 4.693602 2.450813 0.000000 40 H 6.514210 6.336645 4.950915 4.297953 0.000000 41 H 4.097748 4.789948 4.289929 4.949505 2.475368 42 H 2.495266 7.476719 8.882224 10.717153 8.887332 43 H 3.194468 6.906368 8.551360 10.578044 9.394748 41 42 43 41 H 0.000000 42 H 6.536334 0.000000 43 H 7.010343 1.774698 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): 0.3202118 0.0637648 0.0616382 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 2859.4097453491 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000017 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2476. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3426 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2476. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2333 1819. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000001033 0.000000010 -0.000000533 2 9 0.000000648 0.000001917 -0.000000464 3 9 0.000001361 -0.000000120 0.000000647 4 8 -0.000000496 0.000000023 -0.000000199 5 1 -0.000000356 0.000000087 -0.000000232 6 7 0.000000894 -0.000000107 0.000000347 7 7 0.000000131 0.000000042 0.000000100 8 7 0.000000341 -0.000000483 0.000000384 9 7 -0.000000297 -0.000000268 0.000000073 10 7 -0.000000674 -0.000000520 0.000000035 11 6 0.000000326 -0.000000029 0.000000185 12 6 0.000000886 -0.000000483 0.000000738 13 6 0.000000248 -0.000000685 0.000000308 14 6 0.000000105 -0.000000114 0.000000099 15 6 0.000000576 0.000000091 0.000000171 16 6 0.000000317 0.000000888 -0.000000213 17 6 0.000000688 0.000001461 -0.000000216 18 6 0.000001368 0.000001294 0.000000088 19 6 0.000001360 0.000000696 0.000000411 20 6 0.000001187 0.000000454 0.000000408 21 6 0.000000142 -0.000000220 0.000000084 22 6 -0.000000354 -0.000000096 -0.000000025 23 6 -0.000001144 0.000000053 -0.000000551 24 6 -0.000000700 -0.000000049 -0.000000384 25 6 -0.000000728 -0.000000252 -0.000000261 26 6 -0.000001185 -0.000000109 -0.000000490 27 6 -0.000001165 -0.000000124 -0.000000456 28 6 -0.000000698 -0.000000376 -0.000000097 29 6 -0.000000239 -0.000000570 0.000000162 30 6 -0.000000242 -0.000000395 0.000000065 31 6 -0.000000593 -0.000000622 -0.000000382 32 1 0.000000199 0.000000312 -0.000000063 33 1 0.000001242 -0.000000623 0.000000841 34 1 -0.000000103 0.000000909 -0.000000421 35 1 0.000001555 0.000001548 0.000000112 36 1 0.000000370 -0.000000556 0.000000411 37 1 -0.000001579 0.000000163 -0.000000810 38 1 -0.000001591 0.000000031 -0.000000765 39 1 -0.000001547 -0.000000118 -0.000000696 40 1 0.000000186 -0.000000673 0.000000339 41 1 0.000000143 -0.000000512 0.000000267 42 1 0.000000598 -0.000000871 0.000000630 43 1 -0.000000149 -0.000001004 0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001917 RMS 0.000000656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000044 Search for a local minimum. Step number 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 106 109 111 116 117 118 124 160 163 DE= 2.82D-11 DEPred=-3.47D-12 R=-8.12D+00 Trust test=-8.12D+00 RLast= 6.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00093 0.00245 0.00326 0.00354 0.00679 Eigenvalues --- 0.01058 0.01299 0.01488 0.01677 0.01824 Eigenvalues --- 0.01879 0.01913 0.01987 0.02018 0.02038 Eigenvalues --- 0.02119 0.02152 0.02170 0.02195 0.02205 Eigenvalues --- 0.02228 0.02234 0.02290 0.02311 0.02419 Eigenvalues --- 0.02504 0.02521 0.02581 0.02731 0.02846 Eigenvalues --- 0.03022 0.03433 0.03769 0.03930 0.05471 Eigenvalues --- 0.05612 0.05759 0.06292 0.06704 0.07008 Eigenvalues --- 0.07206 0.07918 0.09143 0.09768 0.12400 Eigenvalues --- 0.12978 0.14158 0.14966 0.15762 0.15865 Eigenvalues --- 0.15944 0.15969 0.16002 0.16016 0.16116 Eigenvalues --- 0.16448 0.17462 0.19074 0.20520 0.20789 Eigenvalues --- 0.21968 0.22112 0.22614 0.22891 0.23764 Eigenvalues --- 0.24029 0.24192 0.24247 0.24468 0.24995 Eigenvalues --- 0.25100 0.25523 0.25711 0.26545 0.28402 Eigenvalues --- 0.28776 0.29774 0.30436 0.31807 0.32098 Eigenvalues --- 0.32891 0.33835 0.34376 0.34980 0.35146 Eigenvalues --- 0.35208 0.35400 0.35421 0.35455 0.35482 Eigenvalues --- 0.35545 0.35575 0.35680 0.35884 0.35961 Eigenvalues --- 0.36039 0.36145 0.36364 0.40753 0.42078 Eigenvalues --- 0.42763 0.43064 0.43745 0.46070 0.46532 Eigenvalues --- 0.46998 0.47092 0.48307 0.49197 0.50336 Eigenvalues --- 0.51123 0.51479 0.52124 0.52527 0.53495 Eigenvalues --- 0.55662 0.56301 0.57092 0.59907 0.61366 Eigenvalues --- 0.64780 0.67688 1.37108 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-4.01719525D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.30771437D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006125 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.24083 0.00000 0.00000 0.00000 0.00000 3.24083 R3 2.54101 -0.00000 0.00000 -0.00000 -0.00000 2.54101 R4 2.55794 0.00000 0.00000 -0.00000 -0.00000 2.55794 R5 1.85483 0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60610 -0.00000 0.00000 -0.00000 -0.00000 2.60610 R7 2.55824 0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49689 0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56053 -0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 -0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53144 -0.00000 0.00000 0.00000 0.00000 2.53144 R12 2.74701 -0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60338 -0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 -0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R20 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96306 -0.00000 0.00000 -0.00000 -0.00000 2.96306 R22 2.77293 -0.00000 0.00000 0.00000 0.00000 2.77293 R23 2.79377 0.00000 0.00000 0.00000 0.00000 2.79377 R24 2.77556 0.00000 0.00000 0.00000 0.00000 2.77556 R25 2.98648 0.00000 0.00000 -0.00000 -0.00000 2.98648 R26 2.54024 0.00000 0.00000 0.00000 0.00000 2.54024 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73281 -0.00000 0.00000 0.00000 0.00000 2.73281 R29 2.54925 -0.00000 0.00000 -0.00000 -0.00000 2.54925 R30 2.05726 -0.00000 0.00000 -0.00000 -0.00000 2.05726 R31 2.51985 0.00000 0.00000 -0.00000 -0.00000 2.51985 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 -0.00000 0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 R41 2.64280 -0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R44 2.70927 -0.00000 0.00000 -0.00000 -0.00000 2.70927 R45 2.61590 -0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 -0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 -0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 -0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79616 0.00000 0.00000 0.00000 0.00000 1.79616 A5 1.90786 -0.00000 0.00000 -0.00000 -0.00000 1.90786 A6 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28028 -0.00000 0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A9 1.99789 -0.00000 0.00000 -0.00000 -0.00000 1.99789 A10 2.15941 -0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12589 0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 -0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93105 -0.00000 0.00000 0.00000 0.00000 1.93105 A16 1.88965 0.00000 0.00000 -0.00000 -0.00000 1.88965 A17 1.90190 0.00000 0.00000 0.00000 0.00000 1.90190 A18 1.96151 -0.00000 0.00000 -0.00000 -0.00000 1.96151 A19 1.87389 0.00000 0.00000 -0.00000 -0.00000 1.87389 A20 1.90506 -0.00000 0.00000 -0.00000 -0.00000 1.90506 A21 1.97114 0.00000 0.00000 0.00000 0.00000 1.97114 A22 2.00505 -0.00000 0.00000 0.00000 0.00000 2.00505 A23 2.00654 -0.00000 0.00000 0.00000 0.00000 2.00655 A24 2.12704 0.00000 0.00000 -0.00000 -0.00000 2.12704 A25 2.10826 0.00000 0.00000 -0.00000 -0.00000 2.10826 A26 2.03172 0.00000 0.00000 0.00000 0.00000 2.03172 A27 2.15129 -0.00000 0.00000 0.00000 0.00000 2.15129 A28 1.94692 -0.00000 0.00000 -0.00000 -0.00000 1.94692 A29 2.08076 -0.00000 0.00000 -0.00000 -0.00000 2.08076 A30 2.10293 0.00000 0.00000 0.00000 0.00000 2.10294 A31 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A32 2.08293 -0.00000 0.00000 -0.00000 -0.00000 2.08293 A33 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10750 -0.00000 0.00000 0.00000 0.00000 2.10750 A35 2.07241 0.00000 0.00000 -0.00000 -0.00000 2.07241 A36 2.08696 -0.00000 0.00000 -0.00000 -0.00000 2.08696 A37 2.03471 0.00000 0.00000 -0.00000 -0.00000 2.03471 A38 2.06157 -0.00000 0.00000 0.00000 0.00000 2.06157 A39 2.17204 0.00000 0.00000 0.00000 0.00000 2.17204 A40 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 A41 2.05348 0.00000 0.00000 0.00000 0.00000 2.05348 A42 2.11354 0.00000 0.00000 0.00000 0.00000 2.11355 A43 2.10864 -0.00000 0.00000 -0.00000 -0.00000 2.10864 A44 2.18929 0.00000 0.00000 -0.00000 -0.00000 2.18929 A45 2.02630 -0.00000 0.00000 0.00000 0.00000 2.02630 A46 2.14647 -0.00000 0.00000 -0.00000 -0.00000 2.14646 A47 1.92983 0.00000 0.00000 0.00000 0.00000 1.92983 A48 1.94079 -0.00000 0.00000 0.00000 0.00000 1.94079 A49 1.98896 0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19489 0.00000 0.00000 -0.00000 -0.00000 2.19489 A51 2.09905 -0.00000 0.00000 0.00000 0.00000 2.09905 A52 1.93382 0.00000 0.00000 -0.00000 -0.00000 1.93382 A53 2.10020 -0.00000 0.00000 0.00000 0.00000 2.10020 A54 2.24914 -0.00000 0.00000 -0.00000 -0.00000 2.24914 A55 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07771 -0.00000 0.00000 0.00000 0.00000 2.07771 A57 2.21203 -0.00000 0.00000 -0.00000 -0.00000 2.21203 A58 2.12019 0.00000 0.00000 -0.00000 -0.00000 2.12019 A59 2.08866 -0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07433 -0.00000 0.00000 0.00000 0.00000 2.07433 A61 2.10874 -0.00000 0.00000 -0.00000 -0.00000 2.10874 A62 2.10157 0.00000 0.00000 0.00000 0.00000 2.10157 A63 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 A64 2.09030 0.00000 0.00000 -0.00000 -0.00000 2.09030 A65 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A66 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A67 2.09399 0.00000 0.00000 0.00000 0.00000 2.09399 A68 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09528 -0.00000 0.00000 -0.00000 -0.00000 2.09528 A70 2.09018 0.00000 0.00000 -0.00000 -0.00000 2.09018 A71 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A72 2.09932 -0.00000 0.00000 0.00000 0.00000 2.09932 A73 2.10883 -0.00000 0.00000 -0.00000 -0.00000 2.10883 A74 2.07645 0.00000 0.00000 -0.00000 -0.00000 2.07645 A75 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 A76 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A77 3.14184 0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00921 0.00000 0.00000 0.00000 0.00000 0.00921 D2 3.12518 0.00000 0.00000 0.00000 0.00000 3.12518 D3 -0.00784 -0.00000 0.00000 0.00000 0.00000 -0.00784 D4 3.14003 -0.00000 0.00000 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2.25193 -0.00000 0.00000 -0.00000 -0.00000 2.25193 D24 0.09526 -0.00000 0.00000 -0.00000 -0.00000 0.09526 D25 -1.97484 -0.00000 0.00000 -0.00000 -0.00000 -1.97484 D26 -0.00786 -0.00000 0.00000 -0.00000 -0.00000 -0.00786 D27 -3.12539 -0.00000 0.00000 -0.00000 -0.00000 -3.12539 D28 0.00161 0.00000 0.00000 0.00000 0.00000 0.00162 D29 -3.14060 0.00000 0.00000 -0.00000 -0.00000 -3.14060 D30 1.14998 -0.00000 0.00000 -0.00000 -0.00000 1.14998 D31 -1.34989 0.00000 0.00000 -0.00000 -0.00000 -1.34990 D32 -2.65845 -0.00000 0.00000 -0.00000 -0.00000 -2.65845 D33 -3.01855 -0.00000 0.00000 -0.00000 -0.00000 -3.01855 D34 0.76476 0.00000 0.00000 -0.00000 -0.00000 0.76476 D35 -0.54380 -0.00000 0.00000 -0.00000 -0.00000 -0.54380 D36 -0.92350 -0.00000 0.00000 -0.00000 -0.00000 -0.92350 D37 2.85981 0.00000 0.00000 -0.00000 -0.00000 2.85981 D38 1.55126 -0.00000 0.00000 -0.00000 -0.00000 1.55125 D39 -0.03816 0.00000 0.00000 0.00000 0.00000 -0.03816 D40 -2.56369 0.00000 0.00000 0.00000 0.00000 -2.56369 D41 2.45035 0.00000 0.00000 0.00000 0.00000 2.45035 D42 -0.07518 0.00000 0.00000 0.00000 0.00000 -0.07518 D43 0.10051 -0.00000 0.00000 -0.00000 -0.00000 0.10050 D44 2.67379 -0.00000 0.00000 -0.00000 -0.00000 2.67379 D45 -2.36171 -0.00000 0.00000 -0.00000 -0.00000 -2.36171 D46 0.21158 -0.00000 0.00000 -0.00000 -0.00000 0.21158 D47 -2.85276 0.00000 0.00000 -0.00001 -0.00001 -2.85276 D48 0.30328 0.00000 0.00000 -0.00001 -0.00001 0.30327 D49 -0.25741 -0.00000 0.00000 -0.00000 -0.00000 -0.25742 D50 2.89862 -0.00000 0.00000 -0.00000 -0.00000 2.89862 D51 2.32168 -0.00000 0.00000 -0.00001 -0.00001 2.32167 D52 -0.80548 -0.00000 0.00000 -0.00001 -0.00001 -0.80548 D53 0.03071 0.00000 0.00000 0.00001 0.00001 0.03072 D54 3.04230 -0.00000 0.00000 0.00001 0.00001 3.04231 D55 -2.52081 0.00000 0.00000 0.00001 0.00001 -2.52080 D56 0.49078 -0.00000 0.00000 0.00001 0.00001 0.49079 D57 1.19138 0.00000 0.00000 0.00001 0.00001 1.19139 D58 -2.08021 -0.00000 0.00000 0.00001 0.00001 -2.08020 D59 -0.21488 -0.00000 0.00000 0.00000 0.00000 -0.21487 D60 -2.56671 -0.00000 0.00000 0.00000 0.00000 -2.56671 D61 2.31336 -0.00000 0.00000 -0.00000 -0.00000 2.31336 D62 -0.03848 -0.00000 0.00000 -0.00000 -0.00000 -0.03848 D63 3.13313 0.00000 0.00000 0.00000 0.00000 3.13313 D64 -0.20400 0.00000 0.00000 0.00000 0.00000 -0.20400 D65 -0.02304 0.00000 0.00000 -0.00000 -0.00000 -0.02304 D66 2.92301 -0.00000 0.00000 0.00000 0.00000 2.92301 D67 -2.84901 -0.00000 0.00000 0.00000 0.00000 -2.84900 D68 0.46869 0.00000 0.00000 0.00000 0.00000 0.46869 D69 0.48420 0.00000 0.00000 0.00000 0.00000 0.48420 D70 -2.48129 0.00000 0.00000 0.00000 0.00000 -2.48129 D71 -0.25702 -0.00000 0.00000 -0.00000 -0.00000 -0.25702 D72 2.69608 -0.00000 0.00000 -0.00000 -0.00000 2.69608 D73 2.76701 -0.00000 0.00000 -0.00001 -0.00001 2.76700 D74 -0.24008 -0.00000 0.00000 -0.00000 -0.00000 -0.24009 D75 -0.09113 -0.00000 0.00000 0.00001 0.00001 -0.09112 D76 3.02336 0.00000 0.00000 0.00001 0.00001 3.02337 D77 1.24786 -0.00000 0.00000 0.00001 0.00001 1.24786 D78 -1.92084 -0.00000 0.00000 0.00001 0.00001 -1.92083 D79 -2.68773 -0.00000 0.00000 0.00001 0.00001 -2.68772 D80 0.42676 -0.00000 0.00000 0.00001 0.00001 0.42677 D81 0.00534 0.00000 0.00000 -0.00000 -0.00000 0.00534 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13557 D83 3.13998 -0.00000 0.00000 -0.00001 -0.00001 3.13997 D84 -0.00094 -0.00000 0.00000 -0.00001 -0.00001 -0.00095 D85 3.14126 -0.00000 0.00000 -0.00011 -0.00011 3.14115 D86 -0.00035 -0.00000 0.00000 -0.00011 -0.00011 -0.00045 D87 -0.00104 -0.00000 0.00000 -0.00011 -0.00011 -0.00115 D88 3.14054 -0.00000 0.00000 -0.00011 -0.00011 3.14043 D89 -3.14150 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D90 0.00025 -0.00000 0.00000 -0.00001 -0.00001 0.00024 D91 0.00010 0.00000 0.00000 -0.00001 -0.00001 0.00010 D92 -3.14133 -0.00000 0.00000 -0.00001 -0.00001 -3.14134 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00015 D96 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D98 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14120 0.00000 0.00000 0.00001 0.00001 3.14121 D100 -0.00026 0.00000 0.00000 0.00001 0.00001 -0.00026 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14127 0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D104 0.00019 0.00000 0.00000 0.00000 0.00000 0.00020 D105 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00012 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000340 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-3.256500D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733043 5.276204 7.319084 2 9 0 -1.124221 7.878391 3.771838 3 9 0 3.834130 9.718473 3.960895 4 8 0 3.139156 5.677426 4.877610 5 1 0 3.376337 5.429708 3.957940 6 7 0 5.318595 7.406528 0.969532 7 7 0 4.495095 6.001976 2.519035 8 7 0 4.997054 7.113107 3.110118 9 7 0 2.016973 7.547546 8.471804 10 7 0 -0.448162 9.374189 15.437704 11 6 0 4.708250 6.228165 1.237129 12 6 0 5.478245 7.936436 2.169342 13 6 0 4.934066 7.260101 4.554949 14 6 0 3.530438 6.987307 5.059256 15 6 0 2.380814 8.044512 4.920499 16 6 0 1.044593 7.520258 4.566466 17 6 0 0.090852 8.347812 4.105479 18 6 0 0.283448 9.778346 4.193824 19 6 0 1.558915 10.217520 4.182596 20 6 0 2.589587 9.395871 4.384305 21 6 0 3.039598 7.615155 6.291356 22 6 0 2.290506 6.927910 7.363245 23 6 0 1.090049 5.482124 8.895562 24 6 0 1.333217 6.743669 9.357345 25 6 0 0.942609 7.293543 10.668626 26 6 0 0.246581 6.522456 11.606387 27 6 0 -0.113243 7.052144 12.832557 28 6 0 0.221089 8.374181 13.142832 29 6 0 0.916132 9.154756 12.215192 30 6 0 1.270829 8.614310 10.991128 31 6 0 -0.149300 8.927532 14.412501 32 1 0 4.413398 5.519009 0.476976 33 1 0 5.925068 8.892331 2.399067 34 1 0 0.837695 6.466672 4.694733 35 1 0 -0.579350 10.398569 4.430626 36 1 0 3.646650 8.420322 6.691220 37 1 0 0.580485 4.667272 9.387245 38 1 0 -0.020363 5.496225 11.383020 39 1 0 -0.652234 6.446707 13.551845 40 1 0 1.175079 10.179312 12.455947 41 1 0 1.809148 9.212571 10.267153 42 1 0 5.278732 8.256721 4.810821 43 1 0 5.595420 6.522629 5.016209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245788 0.000000 3 F 5.951954 5.292154 0.000000 4 O 2.845861 4.923755 4.201597 0.000000 5 H 3.744498 5.126959 4.313129 0.981535 0.000000 6 N 7.596793 7.041694 4.061646 4.797168 4.075631 7 N 5.585350 6.055341 4.040815 2.739850 1.910381 8 N 5.634125 6.204316 2.977271 2.938875 2.485831 9 N 2.562884 5.662706 5.325719 4.204149 5.167985 10 N 9.352173 11.780786 12.254539 11.749490 12.726771 11 C 6.837270 6.570061 4.512785 4.002308 3.132785 12 C 6.900957 6.794403 3.014702 4.231924 3.728376 13 C 4.671492 6.139902 2.757961 2.414678 2.476546 14 C 3.356385 4.910939 2.959374 1.379088 1.913833 15 C 3.719724 3.692193 2.415598 2.485964 2.958849 16 C 3.617547 2.337402 3.602830 2.807140 3.190256 17 C 4.739075 1.344647 3.988954 4.125446 4.396762 18 C 5.669026 2.401965 3.558818 5.043825 5.341559 19 C 5.855296 3.583221 2.339830 4.857227 5.126074 20 C 5.130132 4.058354 1.353601 3.791069 4.065859 21 C 2.869495 4.873875 3.238252 2.400704 3.214716 22 C 1.743802 5.045987 4.663262 2.909003 3.875531 23 C 1.714972 6.074343 7.058865 4.514523 5.441504 24 C 2.543192 6.206810 6.650241 4.946344 5.920676 25 C 3.989221 7.223540 7.696418 6.400978 7.377684 26 C 4.705708 8.068322 9.029872 7.372754 8.335958 27 C 6.079566 9.154310 10.069631 8.703398 9.673070 28 C 6.767534 9.480042 9.958372 9.170687 10.148288 29 C 6.299395 8.779657 8.773022 8.418656 9.386734 30 C 4.984025 7.641727 7.563985 7.034987 8.002536 31 C 8.197072 10.736614 11.212911 10.596758 11.574227 32 H 7.352393 6.862071 5.487143 4.584143 3.633260 33 H 7.406484 7.252934 2.737487 4.923423 4.573387 34 H 3.017629 2.587237 4.482337 2.439893 2.839518 35 H 6.318938 2.661238 4.490210 6.026298 6.368710 36 H 3.733843 5.619403 3.029030 3.327192 4.060499 37 H 2.444684 6.689552 8.096056 5.282426 6.154303 38 H 4.431526 8.051292 9.368694 7.234345 8.165402 39 H 6.775466 9.895506 11.082339 9.497831 10.454983 40 H 7.123142 9.273336 8.913407 9.030823 9.981001 41 H 4.918525 7.250780 6.642695 6.581288 7.521456 42 H 5.267520 6.497725 2.223953 3.351866 3.512622 43 H 4.666344 6.967074 3.798585 2.601309 2.690490 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184397 1.354974 0.000000 9 N 8.197845 6.630635 6.149576 0.000000 10 N 15.698891 14.237262 13.665001 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830980 15.431863 12 C 1.321300 2.197955 1.339581 7.200879 14.602701 13 C 3.608950 2.433212 1.453655 4.892219 12.323640 14 C 4.483201 2.890357 2.442525 3.774907 11.368318 15 C 4.964647 3.795941 3.315073 3.604320 10.971908 16 C 5.587304 4.289886 4.231864 4.024665 11.128755 17 C 6.168426 5.236135 5.156167 4.838921 11.391370 18 C 6.432284 5.899479 5.522318 5.126664 11.274903 19 C 5.688642 5.399944 4.754828 5.073055 11.463727 20 C 4.802670 4.316100 3.553936 4.522371 11.463247 21 C 5.793027 4.353300 3.768814 2.409291 9.945570 22 C 7.090696 5.402216 5.044680 1.299104 8.870258 23 C 9.187267 7.247391 7.169111 2.303199 7.766202 24 C 9.310104 7.570341 7.251761 1.377652 6.860300 25 C 10.641168 8.983548 8.579168 2.458619 5.385855 26 C 11.817343 10.044936 9.752048 3.743088 4.826390 27 C 13.052272 11.344971 10.983837 4.878465 3.505832 28 C 13.232919 11.694424 11.182822 5.072183 2.591207 29 C 12.202575 10.805760 10.184528 4.219944 3.506286 30 C 10.875456 9.433798 8.845829 2.835792 4.827461 31 C 14.591941 13.099001 12.550735 6.472171 1.157524 32 H 2.150517 2.099985 3.132928 8.589242 16.196313 33 H 2.149183 3.226976 2.128954 7.345732 14.520892 34 H 5.902450 4.280908 4.497682 4.101859 11.203505 35 H 7.464397 6.980989 6.605625 5.585727 11.055421 36 H 6.046560 4.896466 4.044341 2.566722 9.704553 37 H 10.040473 8.017351 8.055465 3.346268 7.734420 38 H 11.857253 9.960691 9.809673 4.102906 5.626907 39 H 13.960181 12.182597 11.890677 5.843230 3.488303 40 H 12.521772 11.278956 10.552422 4.848544 3.489128 41 H 10.100682 8.806564 8.111329 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954270 12.123394 43 H 4.151325 2.778070 2.083240 5.079062 12.379978 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070896 3.611981 1.516217 0.000000 15 C 4.720517 4.144228 2.695928 1.567983 0.000000 16 C 5.116285 5.057339 3.898181 2.589653 1.478400 17 C 5.834441 5.739500 4.984161 3.819871 2.449525 18 C 6.397241 5.871718 5.300963 4.368273 2.816590 19 C 5.874439 4.961621 4.502957 3.884548 2.437618 20 C 4.942449 3.921779 3.176037 2.672441 1.468762 21 C 5.500304 4.800127 2.594259 1.467374 1.580378 22 C 6.623022 6.177009 3.871084 2.617121 2.687372 23 C 8.502914 8.397735 6.064535 4.789396 4.902350 24 C 8.808774 8.382801 6.024602 4.833292 4.740808 25 C 10.211181 9.655213 7.301363 6.185117 5.972718 26 C 11.292236 10.882438 8.499377 7.339259 7.181414 27 C 12.584899 12.072732 9.697287 8.585151 8.354985 28 C 12.902936 12.175664 9.859263 8.844174 8.507635 29 C 11.977602 11.100283 8.855102 7.920848 7.522664 30 C 10.613673 9.797233 7.528452 6.552868 6.197522 31 C 14.299398 13.510976 11.215715 10.236607 9.863027 32 H 1.080589 3.137189 4.464567 4.892117 5.500405 33 H 3.150956 1.079889 2.879946 4.054624 4.431496 34 H 5.195488 5.483840 4.174844 2.766731 2.218505 35 H 7.453147 6.918812 6.345328 5.377940 3.813676 36 H 5.973244 4.902679 2.750855 2.174935 2.208852 37 H 9.268183 9.315236 7.001966 5.728549 5.882071 38 H 11.217603 11.003689 8.618595 7.404154 7.350074 39 H 13.432601 13.013971 10.621323 9.482144 9.287222 40 H 12.407929 11.373740 9.223748 8.393309 7.924275 41 H 9.942475 8.981389 6.797538 5.919192 5.502534 42 H 4.148706 2.668296 1.085134 2.174779 2.907747 43 H 3.892971 3.180760 1.092710 2.117057 3.557947 16 17 18 19 20 16 C 0.000000 17 C 1.344238 0.000000 18 C 2.411880 1.446141 0.000000 19 C 2.772563 2.378437 1.349005 0.000000 20 C 2.436824 2.723940 2.345388 1.333446 0.000000 21 C 2.638995 3.742987 4.083552 3.662185 2.647698 22 C 3.118517 4.179431 4.711528 4.633929 3.879996 23 C 4.785094 5.670578 6.419850 6.697452 6.157716 24 C 4.861987 5.630172 6.080561 6.236715 5.774406 25 C 6.107222 6.701632 6.966477 7.141293 6.828251 26 C 7.154922 7.721385 8.096188 8.395737 8.118168 27 C 8.359903 8.825095 9.067373 9.361493 9.174492 28 C 8.658025 9.038330 9.058715 9.245189 9.130467 29 C 7.822473 8.191439 8.070408 8.128052 8.011328 30 C 6.521075 6.991104 6.966581 7.000671 6.782335 31 C 10.017495 10.326105 10.263163 10.451461 10.406035 32 H 5.663724 6.312889 7.000956 6.629909 5.798583 33 H 5.513551 6.102985 5.986155 4.899020 3.914097 34 H 1.081342 2.108004 3.394890 3.853738 3.427199 35 H 3.307615 2.181856 1.088656 2.160202 3.324110 36 H 3.477843 4.397160 4.403674 3.725823 2.718627 37 H 5.620928 6.456250 7.292663 7.671438 7.171161 38 H 7.190010 7.817065 8.373374 8.753905 8.426214 39 H 9.206995 9.664378 9.977368 10.338812 10.161238 40 H 8.326554 8.617438 8.319763 8.282338 8.232011 41 H 5.995523 6.454965 6.287542 6.172064 5.937221 42 H 4.304651 5.236402 5.258220 4.251639 2.951453 43 H 4.680551 5.870349 6.284350 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864288 3.588323 2.539042 1.474583 0.000000 26 C 6.102827 4.727184 3.023624 2.507569 1.399437 27 C 7.283180 5.975518 4.405997 3.776837 2.419854 28 C 7.447338 6.306965 5.211371 4.269111 2.794649 29 C 6.478527 5.512634 4.953626 3.762258 2.420057 30 C 5.120031 4.128586 3.772886 2.484439 1.398629 31 C 8.822948 7.722898 6.621438 5.702781 4.228331 32 H 6.331521 7.342504 9.050889 9.478832 10.911695 33 H 5.010691 6.458487 8.787000 8.609267 9.786043 34 H 2.952388 3.073168 4.322035 4.697044 6.031760 35 H 4.930162 5.374179 6.847918 6.425634 7.132334 36 H 1.084756 2.125568 4.475303 3.907859 4.939761 37 H 4.931712 3.482992 1.079533 2.208829 2.944550 38 H 6.307002 4.852672 2.724089 2.737088 2.160561 39 H 8.228584 6.869501 5.064281 4.650164 3.402000 40 H 6.932064 6.144217 5.894671 4.629253 3.402384 41 H 4.457882 3.726133 4.039134 2.673899 2.143534 42 H 2.759947 4.148506 6.475226 6.207036 7.351432 43 H 3.058078 4.073732 6.035760 6.087750 7.361575 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421101 1.397461 0.000000 30 C 2.409041 2.783321 2.406126 1.384277 0.000000 31 C 3.716906 2.452469 1.433682 2.452538 3.717616 32 H 11.926150 13.247693 13.643730 12.776354 11.401931 33 H 11.074126 12.194474 12.175071 11.023366 9.775621 34 H 6.937110 8.214088 8.682694 7.986817 6.666675 35 H 8.197436 9.055841 8.980055 8.023902 7.046058 36 H 6.270664 7.329716 7.304786 6.205593 4.916439 37 H 2.911665 4.247240 5.289119 5.314833 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867033 40 H 3.867358 3.403056 2.154160 1.083851 2.145714 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631913 9.740259 9.747613 8.640801 7.374778 43 H 8.487669 9.693530 9.917343 8.980489 7.666609 31 32 33 34 35 31 C 0.000000 32 H 15.054405 0.000000 33 H 13.461864 4.166399 0.000000 34 H 10.072984 5.610097 6.085661 0.000000 35 H 10.098848 8.023028 6.978785 4.187789 0.000000 36 H 8.618856 6.900894 4.882269 3.961431 5.184865 37 H 6.628394 9.737021 9.759628 5.032263 7.665576 38 H 4.579111 11.772873 11.295711 6.812578 8.525328 39 H 2.673605 14.052525 13.176738 8.981577 9.940783 40 H 2.673769 13.255220 11.196407 8.610108 8.217777 41 H 4.593547 10.782953 8.885389 6.287730 6.416897 42 H 11.050148 5.198662 2.576492 4.789630 6.248934 43 H 11.272785 4.796776 3.545925 4.768902 7.313932 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634027 2.243055 0.000000 39 H 8.333291 4.693600 2.450812 0.000000 40 H 6.514199 6.336644 4.950915 4.297953 0.000000 41 H 4.097728 4.789947 4.289929 4.949505 2.475368 42 H 2.495266 7.476719 8.882260 10.717182 8.887309 43 H 3.194465 6.906366 8.551421 10.578092 9.394703 41 42 43 41 H 0.000000 42 H 6.536300 0.000000 43 H 7.010283 1.774698 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): 0.3202122 0.0637648 0.0616383 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 2859.4099778212 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000084 -0.000063 0.000042 Rot= 1.000000 0.000001 -0.000001 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 626. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3308 1211. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 626. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 1162 218. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000001133 0.000000017 -0.000000578 2 9 0.000000577 0.000001850 -0.000000431 3 9 0.000001313 -0.000000089 0.000000706 4 8 -0.000000334 -0.000000094 -0.000000328 5 1 -0.000000435 -0.000000030 -0.000000243 6 7 0.000000961 -0.000000022 0.000000270 7 7 -0.000000021 -0.000000087 0.000000190 8 7 0.000000386 -0.000000473 0.000000273 9 7 -0.000000229 -0.000000349 0.000000027 10 7 -0.000000350 -0.000001044 -0.000001076 11 6 0.000000396 0.000000094 0.000000425 12 6 0.000000901 -0.000000612 0.000000662 13 6 0.000000087 -0.000000723 0.000000328 14 6 0.000000051 -0.000000010 0.000000094 15 6 0.000000474 0.000000239 0.000000098 16 6 0.000000301 0.000000967 -0.000000188 17 6 0.000000881 0.000001428 -0.000000208 18 6 0.000001256 0.000001118 0.000000003 19 6 0.000001581 0.000000902 0.000000378 20 6 0.000001111 0.000000334 0.000000469 21 6 0.000000081 -0.000000261 0.000000246 22 6 -0.000000275 -0.000000189 -0.000000013 23 6 -0.000000945 0.000000136 -0.000000646 24 6 -0.000000854 0.000000021 -0.000000285 25 6 -0.000000699 -0.000000125 -0.000000233 26 6 -0.000001085 -0.000000019 -0.000000664 27 6 -0.000001144 -0.000000167 -0.000000432 28 6 -0.000000706 -0.000000526 -0.000000167 29 6 -0.000000208 -0.000000456 0.000000111 30 6 -0.000000290 -0.000000718 -0.000000068 31 6 -0.000001008 0.000000091 0.000001065 32 1 0.000000207 0.000000357 -0.000000071 33 1 0.000001213 -0.000000623 0.000000819 34 1 -0.000000112 0.000000940 -0.000000443 35 1 0.000001562 0.000001605 0.000000145 36 1 0.000000344 -0.000000485 0.000000415 37 1 -0.000001580 0.000000140 -0.000000827 38 1 -0.000001554 -0.000000005 -0.000000745 39 1 -0.000001514 -0.000000112 -0.000000621 40 1 0.000000119 -0.000000658 0.000000366 41 1 0.000000113 -0.000000473 0.000000197 42 1 0.000000596 -0.000000797 0.000000629 43 1 -0.000000033 -0.000001091 0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001850 RMS 0.000000674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001143 RMS 0.000000096 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 106 107 109 111 116 117 118 124 160 164 DE= 1.32D-11 DEPred=-3.26D-11 R=-4.05D-01 Trust test=-4.05D-01 RLast= 2.21D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00055 0.00230 0.00304 0.00344 0.00671 Eigenvalues --- 0.01075 0.01317 0.01496 0.01665 0.01825 Eigenvalues --- 0.01878 0.01915 0.01997 0.02012 0.02037 Eigenvalues --- 0.02121 0.02155 0.02170 0.02195 0.02209 Eigenvalues --- 0.02226 0.02233 0.02293 0.02303 0.02418 Eigenvalues --- 0.02499 0.02540 0.02590 0.02722 0.02820 Eigenvalues --- 0.02944 0.03401 0.03727 0.03931 0.05544 Eigenvalues --- 0.05620 0.05757 0.06297 0.06738 0.07100 Eigenvalues --- 0.07197 0.07926 0.09154 0.09869 0.12451 Eigenvalues --- 0.12978 0.14024 0.15086 0.15773 0.15861 Eigenvalues --- 0.15938 0.15960 0.16002 0.16014 0.16087 Eigenvalues --- 0.16451 0.17477 0.18808 0.20518 0.20961 Eigenvalues --- 0.21966 0.22150 0.22610 0.22891 0.23798 Eigenvalues --- 0.24000 0.24241 0.24347 0.24470 0.24994 Eigenvalues --- 0.25035 0.25654 0.25905 0.26243 0.28165 Eigenvalues --- 0.28814 0.29615 0.30529 0.31720 0.32199 Eigenvalues --- 0.32955 0.33754 0.34396 0.34983 0.35115 Eigenvalues --- 0.35179 0.35379 0.35410 0.35450 0.35481 Eigenvalues --- 0.35544 0.35564 0.35714 0.35899 0.35959 Eigenvalues --- 0.36045 0.36150 0.36345 0.40807 0.42066 Eigenvalues --- 0.42762 0.43084 0.43827 0.46095 0.46805 Eigenvalues --- 0.46951 0.47207 0.48315 0.49260 0.50345 Eigenvalues --- 0.50787 0.51219 0.51601 0.52701 0.53533 Eigenvalues --- 0.55335 0.55827 0.56976 0.59889 0.60883 Eigenvalues --- 0.64784 0.66545 1.34374 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-4.63299201D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63724 0.36276 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002285 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 -0.00000 0.00000 0.00000 3.29531 R2 3.24083 -0.00000 -0.00000 -0.00000 -0.00000 3.24083 R3 2.54101 0.00000 0.00000 0.00000 0.00000 2.54101 R4 2.55794 -0.00000 0.00000 0.00000 0.00000 2.55794 R5 1.85483 0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60610 0.00000 0.00000 0.00000 0.00000 2.60610 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49689 -0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 -0.00000 -0.00000 2.49263 R11 2.53144 -0.00000 -0.00000 -0.00000 -0.00000 2.53144 R12 2.74701 -0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 -0.00000 0.00000 0.00000 2.45495 R14 2.60338 -0.00000 -0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 -0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96306 -0.00000 0.00000 0.00000 0.00000 2.96306 R22 2.77293 0.00000 -0.00000 0.00000 0.00000 2.77293 R23 2.79377 -0.00000 -0.00000 -0.00000 -0.00000 2.79377 R24 2.77556 0.00000 -0.00000 0.00000 0.00000 2.77556 R25 2.98648 0.00000 0.00000 0.00000 0.00000 2.98648 R26 2.54024 -0.00000 -0.00000 -0.00000 -0.00000 2.54024 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73281 -0.00000 -0.00000 -0.00000 -0.00000 2.73281 R29 2.54925 0.00000 0.00000 0.00000 0.00000 2.54925 R30 2.05726 -0.00000 0.00000 -0.00000 0.00000 2.05726 R31 2.51985 -0.00000 0.00000 0.00000 0.00000 2.51985 R32 2.79168 -0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 -0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R41 2.64280 -0.00000 -0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70927 0.00000 0.00000 0.00000 0.00000 2.70927 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 -0.00000 -0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 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2.12019 A59 2.08866 -0.00000 -0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 -0.00000 -0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 0.00000 0.00000 0.00000 0.00000 2.10874 A62 2.10157 -0.00000 -0.00000 0.00000 0.00000 2.10157 A63 2.07288 -0.00000 -0.00000 -0.00000 -0.00000 2.07288 A64 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A65 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A66 2.09412 -0.00000 -0.00000 -0.00000 -0.00000 2.09412 A67 2.09399 -0.00000 -0.00000 -0.00000 -0.00000 2.09399 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A70 2.09018 0.00000 0.00000 0.00000 0.00000 2.09018 A71 2.09368 -0.00000 -0.00000 -0.00000 -0.00000 2.09368 A72 2.09932 0.00000 -0.00000 0.00000 0.00000 2.09932 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07645 -0.00000 0.00000 -0.00000 0.00000 2.07645 A75 2.09791 -0.00000 -0.00000 -0.00000 -0.00000 2.09791 A76 3.14156 -0.00000 -0.00000 -0.00000 -0.00000 3.14156 A77 3.14184 0.00000 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0.00000 0.00000 0.00000 2.76701 D74 -0.24009 0.00000 0.00000 0.00000 0.00000 -0.24009 D75 -0.09112 -0.00000 -0.00000 -0.00001 -0.00001 -0.09113 D76 3.02337 -0.00000 -0.00000 -0.00001 -0.00001 3.02336 D77 1.24786 0.00000 -0.00000 -0.00001 -0.00001 1.24785 D78 -1.92083 0.00000 -0.00000 -0.00001 -0.00001 -1.92084 D79 -2.68772 0.00000 -0.00000 -0.00001 -0.00001 -2.68774 D80 0.42677 -0.00000 -0.00000 -0.00001 -0.00001 0.42675 D81 0.00534 -0.00000 0.00000 -0.00000 -0.00000 0.00534 D82 -3.13557 -0.00000 -0.00000 0.00000 -0.00000 -3.13557 D83 3.13997 -0.00000 0.00000 -0.00000 0.00000 3.13997 D84 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00094 D85 3.14115 0.00000 0.00004 0.00000 0.00004 3.14119 D86 -0.00045 0.00000 0.00004 0.00000 0.00004 -0.00041 D87 -0.00115 0.00000 0.00004 -0.00000 0.00004 -0.00111 D88 3.14043 0.00000 0.00004 -0.00000 0.00004 3.14047 D89 -3.14151 -0.00000 0.00000 -0.00000 0.00000 -3.14151 D90 0.00024 -0.00000 0.00000 -0.00000 0.00000 0.00025 D91 0.00010 -0.00000 0.00000 -0.00000 0.00000 0.00010 D92 -3.14134 0.00000 0.00000 -0.00000 0.00000 -3.14134 D93 -3.14144 0.00000 -0.00000 0.00000 -0.00000 -3.14144 D94 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 D95 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D96 -3.14151 0.00000 -0.00000 0.00000 -0.00000 -3.14151 D97 -0.00023 0.00000 -0.00000 0.00000 -0.00000 -0.00023 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14121 -0.00000 -0.00000 0.00000 -0.00000 3.14121 D100 -0.00026 -0.00000 -0.00000 0.00000 -0.00000 -0.00026 D101 0.00012 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14158 -0.00000 -0.00000 0.00000 -0.00000 3.14158 D104 0.00020 -0.00000 -0.00000 0.00000 -0.00000 0.00019 D105 0.00012 -0.00000 0.00000 -0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.445788D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733009 5.276212 7.319073 2 9 0 -1.124215 7.878399 3.771806 3 9 0 3.834139 9.718475 3.960909 4 8 0 3.139148 5.677427 4.877609 5 1 0 3.376331 5.429708 3.957941 6 7 0 5.318609 7.406525 0.969542 7 7 0 4.495095 6.001974 2.519041 8 7 0 4.997055 7.113103 3.110126 9 7 0 2.016968 7.547544 8.471805 10 7 0 -0.448136 9.374181 15.437719 11 6 0 4.708258 6.228164 1.237136 12 6 0 5.478254 7.936431 2.169353 13 6 0 4.934063 7.260097 4.554957 14 6 0 3.530431 6.987307 5.059258 15 6 0 2.380810 8.044515 4.920495 16 6 0 1.044591 7.520264 4.566453 17 6 0 0.090856 8.347819 4.105456 18 6 0 0.283455 9.778352 4.193800 19 6 0 1.558922 10.217525 4.182584 20 6 0 2.589590 9.395874 4.384304 21 6 0 3.039588 7.615155 6.291356 22 6 0 2.290491 6.927911 7.363243 23 6 0 1.090022 5.482130 8.895554 24 6 0 1.333204 6.743670 9.357344 25 6 0 0.942606 7.293542 10.668629 26 6 0 0.246613 6.522443 11.606406 27 6 0 -0.113204 7.052130 12.832579 28 6 0 0.221101 8.374177 13.142841 29 6 0 0.916111 9.154763 12.215184 30 6 0 1.270800 8.614318 10.991118 31 6 0 -0.149280 8.927527 14.412513 32 1 0 4.413407 5.519009 0.476981 33 1 0 5.925079 8.892325 2.399080 34 1 0 0.837690 6.466679 4.694718 35 1 0 -0.579344 10.398577 4.430594 36 1 0 3.646639 8.420321 6.691222 37 1 0 0.580447 4.667282 9.387232 38 1 0 -0.020308 5.496204 11.383050 39 1 0 -0.652167 6.446684 13.551880 40 1 0 1.175037 10.179326 12.455929 41 1 0 1.809093 9.212588 10.267131 42 1 0 5.278730 8.256716 4.810831 43 1 0 5.595413 6.522622 5.016218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245780 0.000000 3 F 5.951950 5.292156 0.000000 4 O 2.845864 4.923753 4.201597 0.000000 5 H 3.744499 5.126953 4.313133 0.981535 0.000000 6 N 7.596795 7.041685 4.061654 4.797168 4.075632 7 N 5.585352 6.055331 4.040819 2.739849 1.910381 8 N 5.634128 6.204309 2.977275 2.938875 2.485831 9 N 2.562884 5.662728 5.325715 4.204149 5.167985 10 N 9.352174 11.780830 12.254533 11.749489 12.726772 11 C 6.837271 6.570051 4.512792 4.002307 3.132785 12 C 6.900959 6.794396 3.014708 4.231923 3.728376 13 C 4.671496 6.139898 2.757960 2.414678 2.476546 14 C 3.356387 4.910938 2.959373 1.379088 1.913834 15 C 3.719721 3.692192 2.415598 2.485965 2.958849 16 C 3.617541 2.337401 3.602831 2.807139 3.190254 17 C 4.739068 1.344647 3.988955 4.125445 4.396758 18 C 5.669021 2.401965 3.558818 5.043824 5.341556 19 C 5.855292 3.583222 2.339830 4.857228 5.126074 20 C 5.130128 4.058354 1.353601 3.791070 4.065860 21 C 2.869496 4.873877 3.238247 2.400704 3.214716 22 C 1.743802 5.045994 4.663257 2.909003 3.875531 23 C 1.714972 6.074351 7.058861 4.514525 5.441505 24 C 2.543192 6.206831 6.650237 4.946345 5.920677 25 C 3.989221 7.223570 7.696413 6.400979 7.377685 26 C 4.705708 8.068379 9.029872 7.372754 8.335959 27 C 6.079567 9.154369 10.069630 8.703398 9.673071 28 C 6.767535 9.480082 9.958366 9.170687 10.148289 29 C 6.299396 8.779674 8.773011 8.418656 9.386735 30 C 4.984025 7.641737 7.563975 7.034987 8.002536 31 C 8.197073 10.736658 11.212906 10.596759 11.574228 32 H 7.352394 6.862059 5.487150 4.584143 3.633260 33 H 7.406487 7.252928 2.737491 4.923423 4.573388 34 H 3.017622 2.587236 4.482339 2.439893 2.839516 35 H 6.318933 2.661238 4.490210 6.026298 6.368707 36 H 3.733845 5.619406 3.029021 3.327192 4.060500 37 H 2.444684 6.689556 8.096051 5.282427 6.154305 38 H 4.431527 8.051366 9.368698 7.234346 8.165404 39 H 6.775467 9.895579 11.082341 9.497831 10.454985 40 H 7.123142 9.273339 8.913393 9.030823 9.981001 41 H 4.918525 7.250766 6.642678 6.581288 7.521456 42 H 5.267524 6.497723 2.223949 3.351866 3.512623 43 H 4.666351 6.967072 3.798583 2.601308 2.690490 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197845 6.630634 6.149574 0.000000 10 N 15.698890 14.237259 13.664996 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830979 15.431862 12 C 1.321300 2.197955 1.339581 7.200878 14.602697 13 C 3.608950 2.433212 1.453655 4.892215 12.323632 14 C 4.483202 2.890356 2.442524 3.774906 11.368316 15 C 4.964647 3.795939 3.315072 3.604325 10.971916 16 C 5.587301 4.289881 4.231860 4.024678 11.128776 17 C 6.168419 5.236127 5.156161 4.838941 11.391405 18 C 6.432277 5.899471 5.522312 5.126685 11.274940 19 C 5.688638 5.399940 4.754825 5.073068 11.463750 20 C 4.802671 4.316099 3.553935 4.522376 11.463255 21 C 5.793027 4.353299 3.768814 2.409291 9.945569 22 C 7.090696 5.402215 5.044679 1.299104 8.870258 23 C 9.187268 7.247391 7.169111 2.303199 7.766203 24 C 9.310104 7.570341 7.251759 1.377652 6.860300 25 C 10.641168 8.983547 8.579166 2.458619 5.385856 26 C 11.817343 10.044934 9.752043 3.743088 4.826390 27 C 13.052273 11.344969 10.983831 4.878464 3.505831 28 C 13.232919 11.694422 11.182818 5.072183 2.591206 29 C 12.202573 10.805758 10.184526 4.219944 3.506286 30 C 10.875454 9.433796 8.845827 2.835791 4.827462 31 C 14.591940 13.098998 12.550731 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589242 16.196315 33 H 2.149183 3.226975 2.128954 7.345730 14.520886 34 H 5.902447 4.280904 4.497679 4.101871 11.203525 35 H 7.464390 6.980981 6.605620 5.585751 11.055469 36 H 6.046560 4.896466 4.044341 2.566718 9.704547 37 H 10.040475 8.017352 8.055466 3.346268 7.734421 38 H 11.857255 9.960689 9.809667 4.102906 5.626907 39 H 13.960182 12.182595 11.890671 5.843230 3.488303 40 H 12.521769 11.278954 10.552420 4.848543 3.489129 41 H 10.100679 8.806563 8.111329 2.457392 5.644127 42 H 3.934453 3.309116 2.068717 4.954265 12.123384 43 H 4.151324 2.778069 2.083239 5.079056 12.379965 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070895 3.611980 1.516217 0.000000 15 C 4.720517 4.144228 2.695928 1.567984 0.000000 16 C 5.116280 5.057336 3.898180 2.589653 1.478400 17 C 5.834432 5.739494 4.984159 3.819871 2.449525 18 C 6.397232 5.871712 5.300962 4.368273 2.816590 19 C 5.874434 4.961618 4.502956 3.884548 2.437619 20 C 4.942449 3.921780 3.176037 2.672441 1.468762 21 C 5.500304 4.800127 2.594259 1.467374 1.580378 22 C 6.623022 6.177009 3.871083 2.617122 2.687373 23 C 8.502915 8.397735 6.064536 4.789397 4.902350 24 C 8.808774 8.382800 6.024599 4.833292 4.740812 25 C 10.211181 9.655211 7.301358 6.185116 5.972724 26 C 11.292237 10.882435 8.499367 7.339258 7.181427 27 C 12.584900 12.072729 9.697276 8.585150 8.354998 28 C 12.902936 12.175661 9.859256 8.844172 8.507643 29 C 11.977600 11.100280 8.855099 7.920847 7.522665 30 C 10.613671 9.797231 7.528451 6.552867 6.197520 31 C 14.299398 13.510973 11.215708 10.236606 9.863035 32 H 1.080589 3.137188 4.464567 4.892117 5.500404 33 H 3.150956 1.079889 2.879946 4.054624 4.431496 34 H 5.195485 5.483838 4.174843 2.766731 2.218505 35 H 7.453138 6.918806 6.345327 5.377940 3.813677 36 H 5.973244 4.902679 2.750856 2.174935 2.208852 37 H 9.268184 9.315237 7.001967 5.728550 5.882070 38 H 11.217605 11.003686 8.618582 7.404153 7.350093 39 H 13.432603 13.013967 10.621310 9.482143 9.287239 40 H 12.407927 11.373737 9.223748 8.393308 7.924271 41 H 9.942472 8.981388 6.797542 5.919191 5.502524 42 H 4.148706 2.668296 1.085134 2.174779 2.907747 43 H 3.892970 3.180759 1.092710 2.117057 3.557947 16 17 18 19 20 16 C 0.000000 17 C 1.344238 0.000000 18 C 2.411879 1.446141 0.000000 19 C 2.772564 2.378438 1.349006 0.000000 20 C 2.436825 2.723940 2.345388 1.333446 0.000000 21 C 2.638997 3.742989 4.083556 3.662187 2.647697 22 C 3.118522 4.179438 4.711536 4.633934 3.879997 23 C 4.785098 5.670586 6.419857 6.697456 6.157716 24 C 4.861999 5.630191 6.080580 6.236726 5.774410 25 C 6.107238 6.701657 6.966503 7.141310 6.828257 26 C 7.154953 7.721431 8.096235 8.395767 8.118183 27 C 8.359933 8.825141 9.067420 9.361524 9.174507 28 C 8.658044 9.038361 9.058748 9.245210 9.130475 29 C 7.822479 8.191452 8.070422 8.128059 8.011326 30 C 6.521077 6.991111 6.966588 7.000673 6.782332 31 C 10.017515 10.326139 10.263199 10.451483 10.406043 32 H 5.663720 6.312880 7.000947 6.629904 5.798583 33 H 5.513548 6.102980 5.986149 4.899016 3.914097 34 H 1.081342 2.108004 3.394890 3.853739 3.427200 35 H 3.307615 2.181855 1.088656 2.160202 3.324110 36 H 3.477844 4.397162 4.403677 3.725824 2.718625 37 H 5.620929 6.456254 7.292666 7.671439 7.171159 38 H 7.190050 7.817124 8.373433 8.753945 8.426235 39 H 9.207033 9.664436 9.977427 10.338852 10.161257 40 H 8.326552 8.617439 8.319764 8.282335 8.232004 41 H 5.995511 6.454951 6.287528 6.172050 5.937206 42 H 4.304650 5.236400 5.258220 4.251639 2.951453 43 H 4.680550 5.870347 6.284349 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864287 3.588322 2.539043 1.474583 0.000000 26 C 6.102826 4.727184 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447337 6.306966 5.211372 4.269111 2.794650 29 C 6.478525 5.512633 4.953627 3.762258 2.420057 30 C 5.120030 4.128586 3.772886 2.484439 1.398628 31 C 8.822947 7.722898 6.621440 5.702782 4.228332 32 H 6.331521 7.342505 9.050890 9.478834 10.911696 33 H 5.010691 6.458487 8.787000 8.609266 9.786040 34 H 2.952389 3.073172 4.322040 4.697056 6.031775 35 H 4.930166 5.374189 6.847927 6.425655 7.132366 36 H 1.084756 2.125568 4.475303 3.907857 4.939756 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228584 6.869501 5.064283 4.650165 3.402000 40 H 6.932062 6.144216 5.894671 4.629252 3.402384 41 H 4.457880 3.726132 4.039133 2.673899 2.143534 42 H 2.759947 4.148505 6.475226 6.207032 7.351426 43 H 3.058079 4.073732 6.035761 6.087746 7.361567 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397462 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433683 2.452539 3.717616 32 H 11.926154 13.247696 13.643732 12.776353 11.401929 33 H 11.074121 12.194469 12.175066 11.023363 9.775618 34 H 6.937139 8.214117 8.682713 7.986824 6.666678 35 H 8.197493 9.055900 8.980097 8.023920 7.046069 36 H 6.270658 7.329709 7.304781 6.205590 4.916437 37 H 2.911666 4.247242 5.289121 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631902 9.740247 9.747604 8.640797 7.374776 43 H 8.487651 9.693512 9.917332 8.980487 7.666609 31 32 33 34 35 31 C 0.000000 32 H 15.054407 0.000000 33 H 13.461859 4.166399 0.000000 34 H 10.073004 5.610093 6.085659 0.000000 35 H 10.098893 8.023018 6.978779 4.187789 0.000000 36 H 8.618851 6.900894 4.882270 3.961432 5.184869 37 H 6.628396 9.737022 9.759628 5.032265 7.665580 38 H 4.579111 11.772879 11.295706 6.812618 8.525399 39 H 2.673605 14.052530 13.176732 8.981614 9.940856 40 H 2.673769 13.255217 11.196404 8.610107 8.217781 41 H 4.593547 10.782950 8.885388 6.287720 6.416881 42 H 11.050139 5.198662 2.576492 4.789630 6.248934 43 H 11.272773 4.796775 3.545925 4.768901 7.313932 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634019 2.243057 0.000000 39 H 8.333283 4.693602 2.450813 0.000000 40 H 6.514197 6.336645 4.950915 4.297953 0.000000 41 H 4.097729 4.789947 4.289929 4.949505 2.475368 42 H 2.495267 7.476720 8.882245 10.717167 8.887308 43 H 3.194467 6.906369 8.551397 10.578069 9.394706 41 42 43 41 H 0.000000 42 H 6.536304 0.000000 43 H 7.010293 1.774698 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): 0.3202116 0.0637647 0.0616383 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 2859.4095804141 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000039 0.000026 -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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2146. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 2701 1658. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2812. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3090 473. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 A.U. after 3 cycles NFock= 3 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 -0.000000910 0.000000154 -0.000000453 2 9 0.000000672 0.000001957 -0.000000453 3 9 0.000001275 -0.000000118 0.000000675 4 8 -0.000000445 -0.000000050 -0.000000160 5 1 -0.000000410 0.000000114 -0.000000208 6 7 0.000000786 -0.000000197 0.000000647 7 7 0.000000041 -0.000000226 0.000000051 8 7 0.000000407 -0.000000373 0.000000423 9 7 -0.000000287 -0.000000168 -0.000000185 10 7 -0.000000695 -0.000000508 0.000000027 11 6 0.000000443 0.000000210 0.000000037 12 6 0.000000961 -0.000000437 0.000000384 13 6 0.000000297 -0.000000689 0.000000428 14 6 0.000000025 -0.000000224 0.000000078 15 6 0.000000494 0.000000435 0.000000093 16 6 0.000000399 0.000000887 -0.000000195 17 6 0.000000637 0.000001323 -0.000000207 18 6 0.000001370 0.000001277 0.000000154 19 6 0.000001619 0.000000691 0.000000405 20 6 0.000001047 0.000000303 0.000000391 21 6 0.000000075 -0.000000239 0.000000213 22 6 -0.000000318 -0.000000149 -0.000000169 23 6 -0.000001200 0.000000012 -0.000000596 24 6 -0.000000728 -0.000000257 -0.000000259 25 6 -0.000000723 -0.000000229 -0.000000254 26 6 -0.000001251 -0.000000154 -0.000000395 27 6 -0.000001146 0.000000000 -0.000000443 28 6 -0.000000708 -0.000000321 -0.000000063 29 6 -0.000000312 -0.000000652 0.000000258 30 6 -0.000000216 -0.000000281 0.000000143 31 6 -0.000000527 -0.000000710 -0.000000526 32 1 0.000000189 0.000000317 -0.000000003 33 1 0.000001246 -0.000000653 0.000000863 34 1 -0.000000107 0.000000950 -0.000000420 35 1 0.000001491 0.000001595 0.000000095 36 1 0.000000363 -0.000000569 0.000000387 37 1 -0.000001570 0.000000172 -0.000000797 38 1 -0.000001587 0.000000022 -0.000000781 39 1 -0.000001551 -0.000000120 -0.000000720 40 1 0.000000193 -0.000000699 0.000000320 41 1 0.000000174 -0.000000511 0.000000246 42 1 0.000000607 -0.000000853 0.000000621 43 1 -0.000000119 -0.000001031 0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001957 RMS 0.000000658 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 0.000000058 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 106 109 111 116 117 118 124 160 165 DE= -1.77D-11 DEPred=-1.45D-11 R= 1.23D+00 Trust test= 1.23D+00 RLast= 8.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00013 0.00240 0.00348 0.00385 0.00660 Eigenvalues --- 0.01034 0.01255 0.01474 0.01681 0.01803 Eigenvalues --- 0.01881 0.01887 0.01954 0.02020 0.02036 Eigenvalues --- 0.02117 0.02152 0.02169 0.02192 0.02205 Eigenvalues --- 0.02229 0.02234 0.02281 0.02316 0.02421 Eigenvalues --- 0.02488 0.02512 0.02571 0.02735 0.02839 Eigenvalues --- 0.02850 0.03451 0.03794 0.03937 0.05327 Eigenvalues --- 0.05569 0.05665 0.06178 0.06695 0.06934 Eigenvalues --- 0.07078 0.07860 0.09117 0.09763 0.12327 Eigenvalues --- 0.12959 0.13878 0.14921 0.15787 0.15864 Eigenvalues --- 0.15942 0.15955 0.16002 0.16014 0.16090 Eigenvalues --- 0.16448 0.17512 0.19077 0.20336 0.20695 Eigenvalues --- 0.21845 0.22080 0.22601 0.22799 0.23703 Eigenvalues --- 0.23855 0.24144 0.24229 0.24472 0.24959 Eigenvalues --- 0.25001 0.25495 0.25724 0.26335 0.28241 Eigenvalues --- 0.28748 0.29725 0.30343 0.31770 0.32089 Eigenvalues --- 0.32672 0.33698 0.34429 0.34973 0.35086 Eigenvalues --- 0.35159 0.35364 0.35413 0.35437 0.35478 Eigenvalues --- 0.35525 0.35575 0.35658 0.35808 0.35953 Eigenvalues --- 0.36029 0.36129 0.36341 0.40498 0.41920 Eigenvalues --- 0.42605 0.42780 0.43260 0.45978 0.46249 Eigenvalues --- 0.46996 0.47024 0.48285 0.49213 0.50183 Eigenvalues --- 0.51005 0.51069 0.51604 0.52475 0.53487 Eigenvalues --- 0.55001 0.55949 0.57033 0.59688 0.61111 Eigenvalues --- 0.64769 0.67223 1.35310 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-6.45443418D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32005 0.67995 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001572 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 -0.00000 0.00000 -0.00000 3.29531 R2 3.24083 0.00000 0.00000 -0.00000 -0.00000 3.24083 R3 2.54101 -0.00000 -0.00000 0.00000 0.00000 2.54101 R4 2.55794 -0.00000 -0.00000 -0.00000 -0.00000 2.55794 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60610 -0.00000 -0.00000 0.00000 -0.00000 2.60610 R7 2.55824 -0.00000 -0.00000 0.00000 -0.00000 2.55824 R8 2.49689 -0.00000 -0.00000 0.00000 -0.00000 2.49689 R9 2.56053 0.00000 0.00000 -0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 -0.00000 0.00000 2.49263 R11 2.53144 0.00000 0.00000 -0.00000 -0.00000 2.53144 R12 2.74701 0.00000 0.00000 -0.00000 0.00000 2.74701 R13 2.45495 -0.00000 -0.00000 -0.00000 -0.00000 2.45495 R14 2.60338 0.00000 0.00000 -0.00000 0.00000 2.60338 R15 2.18740 0.00000 0.00000 -0.00000 0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R18 2.86523 0.00000 0.00000 -0.00000 0.00000 2.86524 R19 2.05061 0.00000 -0.00000 0.00000 0.00000 2.05061 R20 2.06492 0.00000 -0.00000 0.00000 0.00000 2.06492 R21 2.96306 0.00000 -0.00000 0.00000 0.00000 2.96306 R22 2.77293 0.00000 -0.00000 -0.00000 -0.00000 2.77293 R23 2.79377 0.00000 0.00000 -0.00000 -0.00000 2.79377 R24 2.77556 -0.00000 -0.00000 -0.00000 -0.00000 2.77556 R25 2.98648 -0.00000 -0.00000 0.00000 -0.00000 2.98648 R26 2.54024 0.00000 0.00000 -0.00000 -0.00000 2.54024 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73281 0.00000 0.00000 -0.00000 -0.00000 2.73281 R29 2.54925 0.00000 -0.00000 0.00000 0.00000 2.54925 R30 2.05726 0.00000 -0.00000 0.00000 0.00000 2.05726 R31 2.51985 -0.00000 -0.00000 0.00000 0.00000 2.51985 R32 2.79168 -0.00000 0.00000 -0.00000 0.00000 2.79168 R33 2.04989 -0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 -0.00000 0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 -0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 -0.00000 0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 0.00000 -0.00000 2.61407 R40 2.04781 0.00000 -0.00000 0.00000 0.00000 2.04781 R41 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 -0.00000 0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 -0.00000 -0.00000 -0.00000 2.64082 R44 2.70927 -0.00000 -0.00000 0.00000 -0.00000 2.70927 R45 2.61590 -0.00000 -0.00000 0.00000 -0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 -0.00000 0.00000 0.00000 2.04566 A1 1.55364 0.00000 0.00000 -0.00000 0.00000 1.55364 A2 1.86980 -0.00000 -0.00000 0.00000 -0.00000 1.86980 A3 1.79678 0.00000 0.00000 -0.00000 0.00000 1.79678 A4 1.79616 -0.00000 0.00000 -0.00000 0.00000 1.79616 A5 1.90786 -0.00000 -0.00000 0.00000 0.00000 1.90786 A6 2.09492 0.00000 0.00000 -0.00000 0.00000 2.09492 A7 2.28028 -0.00000 -0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 0.00000 -0.00000 0.00000 0.00000 1.95486 A9 1.99789 0.00000 -0.00000 0.00000 -0.00000 1.99789 A10 2.15941 0.00000 0.00000 -0.00000 0.00000 2.15941 A11 2.12589 -0.00000 -0.00000 0.00000 -0.00000 2.12589 A12 1.92604 -0.00000 -0.00000 0.00000 -0.00000 1.92604 A13 2.21201 0.00000 0.00000 -0.00000 0.00000 2.21201 A14 2.14513 -0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93105 0.00000 0.00000 -0.00000 -0.00000 1.93105 A16 1.88965 -0.00000 -0.00000 -0.00000 -0.00000 1.88965 A17 1.90190 0.00000 0.00000 -0.00000 0.00000 1.90190 A18 1.96151 -0.00000 0.00000 -0.00000 -0.00000 1.96151 A19 1.87389 0.00000 -0.00000 0.00000 0.00000 1.87389 A20 1.90506 0.00000 -0.00000 0.00000 -0.00000 1.90506 A21 1.97114 0.00000 0.00000 -0.00000 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-2.52081 0.00000 0.00000 -0.00000 -0.00000 -2.52081 D56 0.49078 0.00000 0.00000 -0.00000 -0.00000 0.49078 D57 1.19138 0.00000 0.00001 -0.00001 -0.00000 1.19138 D58 -2.08021 0.00000 0.00000 -0.00000 -0.00000 -2.08021 D59 -0.21487 -0.00000 0.00000 -0.00000 -0.00000 -0.21488 D60 -2.56671 -0.00000 0.00000 -0.00000 -0.00000 -2.56671 D61 2.31336 -0.00000 -0.00000 0.00000 0.00000 2.31336 D62 -0.03848 -0.00000 -0.00000 0.00000 0.00000 -0.03848 D63 3.13313 0.00000 -0.00000 0.00000 0.00000 3.13313 D64 -0.20400 0.00000 0.00000 -0.00000 0.00000 -0.20400 D65 -0.02304 -0.00000 -0.00000 0.00000 -0.00000 -0.02304 D66 2.92301 -0.00000 -0.00000 0.00000 -0.00000 2.92301 D67 -2.84901 0.00000 0.00000 -0.00000 -0.00000 -2.84901 D68 0.46869 -0.00000 0.00000 -0.00000 -0.00000 0.46869 D69 0.48420 -0.00000 0.00000 -0.00000 -0.00000 0.48420 D70 -2.48129 -0.00000 -0.00000 -0.00000 -0.00000 -2.48129 D71 -0.25702 -0.00000 -0.00000 0.00000 0.00000 -0.25702 D72 2.69608 -0.00000 0.00000 0.00000 0.00000 2.69608 D73 2.76701 0.00000 -0.00000 0.00000 0.00000 2.76701 D74 -0.24009 0.00000 -0.00000 0.00000 0.00000 -0.24009 D75 -0.09113 -0.00000 0.00001 -0.00000 0.00001 -0.09112 D76 3.02336 0.00000 0.00001 -0.00000 0.00001 3.02337 D77 1.24785 -0.00000 0.00001 -0.00000 0.00001 1.24786 D78 -1.92084 0.00000 0.00001 -0.00000 0.00001 -1.92084 D79 -2.68774 -0.00000 0.00001 -0.00000 0.00001 -2.68773 D80 0.42675 0.00000 0.00001 -0.00000 0.00001 0.42676 D81 0.00534 0.00000 0.00000 -0.00000 -0.00000 0.00534 D82 -3.13557 -0.00000 0.00000 0.00000 0.00000 -3.13557 D83 3.13997 0.00000 -0.00000 -0.00000 -0.00000 3.13997 D84 -0.00094 -0.00000 -0.00000 0.00000 -0.00000 -0.00094 D85 3.14119 -0.00000 -0.00003 -0.00000 -0.00003 3.14116 D86 -0.00041 -0.00000 -0.00003 -0.00000 -0.00003 -0.00044 D87 -0.00111 -0.00000 -0.00003 -0.00000 -0.00003 -0.00114 D88 3.14047 -0.00000 -0.00003 -0.00000 -0.00003 3.14044 D89 -3.14151 0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D90 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D91 0.00010 0.00000 -0.00000 -0.00000 -0.00000 0.00010 D92 -3.14134 -0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D93 -3.14144 -0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00010 D95 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D96 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D98 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D99 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D100 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14127 0.00000 -0.00000 0.00000 -0.00000 -3.14127 D103 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D104 0.00019 0.00000 0.00000 0.00000 0.00000 0.00020 D105 0.00013 0.00000 -0.00000 -0.00000 -0.00000 0.00012 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 0.00000 0.00000 -0.00000 0.00000 -0.00022 D109 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 -0.00000 0.00000 -0.00000 0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.244060D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733030 5.276206 7.319081 2 9 0 -1.124218 7.878388 3.771821 3 9 0 3.834134 9.718474 3.960905 4 8 0 3.139153 5.677426 4.877610 5 1 0 3.376335 5.429708 3.957940 6 7 0 5.318600 7.406531 0.969537 7 7 0 4.495093 6.001978 2.519037 8 7 0 4.997054 7.113107 3.110122 9 7 0 2.016971 7.547544 8.471805 10 7 0 -0.448148 9.374187 15.437711 11 6 0 4.708251 6.228169 1.237132 12 6 0 5.478248 7.936437 2.169348 13 6 0 4.934064 7.260100 4.554953 14 6 0 3.530435 6.987306 5.059258 15 6 0 2.380811 8.044512 4.920498 16 6 0 1.044592 7.520258 4.566461 17 6 0 0.090854 8.347811 4.105466 18 6 0 0.283450 9.778345 4.193808 19 6 0 1.558917 10.217520 4.182587 20 6 0 2.589587 9.395871 4.384305 21 6 0 3.039594 7.615154 6.291356 22 6 0 2.290500 6.927909 7.363245 23 6 0 1.090039 5.482126 8.895560 24 6 0 1.333211 6.743669 9.357345 25 6 0 0.942607 7.293543 10.668628 26 6 0 0.246589 6.522453 11.606393 27 6 0 -0.113232 7.052141 12.832565 28 6 0 0.221095 8.374180 13.142837 29 6 0 0.916129 9.154757 12.215191 30 6 0 1.270822 8.614312 10.991126 31 6 0 -0.149290 8.927531 14.412507 32 1 0 4.413400 5.519015 0.476977 33 1 0 5.925073 8.892331 2.399075 34 1 0 0.837693 6.466673 4.694729 35 1 0 -0.579349 10.398569 4.430603 36 1 0 3.646645 8.420321 6.691221 37 1 0 0.580471 4.667275 9.387241 38 1 0 -0.020350 5.496220 11.383029 39 1 0 -0.652214 6.446702 13.551857 40 1 0 1.175072 10.179315 12.455943 41 1 0 1.809134 9.212574 10.267148 42 1 0 5.278730 8.256719 4.810827 43 1 0 5.595417 6.522626 5.016212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245786 0.000000 3 F 5.951951 5.292156 0.000000 4 O 2.845864 4.923752 4.201596 0.000000 5 H 3.744499 5.126953 4.313131 0.981535 0.000000 6 N 7.596795 7.041686 4.061650 4.797168 4.075632 7 N 5.585352 6.055331 4.040815 2.739849 1.910381 8 N 5.634127 6.204310 2.977272 2.938875 2.485832 9 N 2.562884 5.662718 5.325714 4.204149 5.167985 10 N 9.352174 11.780810 12.254532 11.749490 12.726772 11 C 6.837271 6.570051 4.512787 4.002308 3.132785 12 C 6.900959 6.794398 3.014705 4.231924 3.728377 13 C 4.671494 6.139899 2.757960 2.414678 2.476546 14 C 3.356386 4.910938 2.959373 1.379088 1.913834 15 C 3.719723 3.692192 2.415598 2.485965 2.958849 16 C 3.617545 2.337401 3.602831 2.807139 3.190254 17 C 4.739074 1.344647 3.988955 4.125445 4.396757 18 C 5.669027 2.401965 3.558818 5.043824 5.341555 19 C 5.855297 3.583222 2.339830 4.857228 5.126073 20 C 5.130131 4.058354 1.353601 3.791069 4.065859 21 C 2.869496 4.873877 3.238248 2.400705 3.214716 22 C 1.743802 5.045992 4.663258 2.909004 3.875531 23 C 1.714972 6.074349 7.058861 4.514525 5.441506 24 C 2.543192 6.206821 6.650236 4.946345 5.920677 25 C 3.989221 7.223556 7.696412 6.400980 7.377685 26 C 4.705708 8.068345 9.029868 7.372756 8.335960 27 C 6.079567 9.154336 10.069626 8.703399 9.673072 28 C 6.767535 9.480064 9.958365 9.170688 10.148289 29 C 6.299396 8.779672 8.773014 8.418656 9.386735 30 C 4.984025 7.641739 7.563977 7.034987 8.002537 31 C 8.197073 10.736638 11.212905 10.596759 11.574228 32 H 7.352395 6.862058 5.487145 4.584143 3.633261 33 H 7.406486 7.252931 2.737490 4.923423 4.573389 34 H 3.017625 2.587236 4.482339 2.439893 2.839517 35 H 6.318940 2.661238 4.490209 6.026298 6.368707 36 H 3.733844 5.619405 3.029022 3.327192 4.060500 37 H 2.444684 6.689556 8.096052 5.282427 6.154305 38 H 4.431527 8.051319 9.368692 7.234347 8.165405 39 H 6.775467 9.895535 11.082336 9.497832 10.454985 40 H 7.123142 9.273348 8.913398 9.030823 9.981001 41 H 4.918525 7.250784 6.642684 6.581288 7.521456 42 H 5.267522 6.497723 2.223949 3.351866 3.512623 43 H 4.666347 6.967072 3.798583 2.601308 2.690490 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197845 6.630634 6.149575 0.000000 10 N 15.698889 14.237260 13.664998 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830979 15.431861 12 C 1.321300 2.197955 1.339581 7.200878 14.602697 13 C 3.608950 2.433212 1.453655 4.892217 12.323636 14 C 4.483202 2.890356 2.442524 3.774906 11.368317 15 C 4.964646 3.795938 3.315072 3.604322 10.971911 16 C 5.587301 4.289880 4.231861 4.024671 11.128765 17 C 6.168419 5.236125 5.156161 4.838932 11.391389 18 C 6.432274 5.899469 5.522311 5.126678 11.274926 19 C 5.688635 5.399937 4.754823 5.073064 11.463741 20 C 4.802668 4.316096 3.553934 4.522373 11.463250 21 C 5.793026 4.353299 3.768813 2.409291 9.945569 22 C 7.090696 5.402215 5.044679 1.299104 8.870258 23 C 9.187268 7.247392 7.169111 2.303199 7.766203 24 C 9.310104 7.570341 7.251760 1.377652 6.860300 25 C 10.641167 8.983548 8.579167 2.458619 5.385855 26 C 11.817343 10.044935 9.752047 3.743088 4.826390 27 C 13.052272 11.344970 10.983835 4.878465 3.505832 28 C 13.232918 11.694423 11.182819 5.072183 2.591206 29 C 12.202573 10.805758 10.184526 4.219944 3.506286 30 C 10.875454 9.433796 8.845827 2.835792 4.827462 31 C 14.591939 13.098999 12.550733 6.472171 1.157524 32 H 2.150516 2.099985 3.132928 8.589242 16.196314 33 H 2.149183 3.226976 2.128954 7.345730 14.520887 34 H 5.902450 4.280905 4.497681 4.101863 11.203513 35 H 7.464387 6.980978 6.605619 5.585744 11.055451 36 H 6.046559 4.896465 4.044340 2.566721 9.704549 37 H 10.040475 8.017352 8.055466 3.346268 7.734421 38 H 11.857255 9.960692 9.809672 4.102906 5.626907 39 H 13.960181 12.182597 11.890675 5.843230 3.488303 40 H 12.521768 11.278953 10.552419 4.848543 3.489128 41 H 10.100679 8.806562 8.111326 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954267 12.123388 43 H 4.151324 2.778070 2.083240 5.079060 12.379973 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070895 3.611981 1.516217 0.000000 15 C 4.720516 4.144228 2.695928 1.567984 0.000000 16 C 5.116280 5.057337 3.898180 2.589653 1.478400 17 C 5.834431 5.739495 4.984159 3.819870 2.449525 18 C 6.397229 5.871711 5.300962 4.368273 2.816590 19 C 5.874431 4.961616 4.502956 3.884549 2.437619 20 C 4.942446 3.921778 3.176037 2.672441 1.468761 21 C 5.500303 4.800126 2.594259 1.467374 1.580378 22 C 6.623022 6.177009 3.871083 2.617122 2.687373 23 C 8.502915 8.397735 6.064535 4.789396 4.902350 24 C 8.808774 8.382800 6.024601 4.833292 4.740809 25 C 10.211181 9.655212 7.301361 6.185117 5.972720 26 C 11.292237 10.882437 8.499374 7.339259 7.181418 27 C 12.584900 12.072731 9.697283 8.585151 8.354990 28 C 12.902936 12.175662 9.859259 8.844173 8.507638 29 C 11.977600 11.100279 8.855099 7.920847 7.522665 30 C 10.613671 9.797231 7.528450 6.552867 6.197522 31 C 14.299398 13.510973 11.215711 10.236607 9.863030 32 H 1.080589 3.137189 4.464567 4.892116 5.500403 33 H 3.150956 1.079889 2.879945 4.054624 4.431496 34 H 5.195487 5.483841 4.174844 2.766731 2.218505 35 H 7.453134 6.918805 6.345327 5.377941 3.813677 36 H 5.973243 4.902678 2.750855 2.174935 2.208852 37 H 9.268185 9.315237 7.001966 5.728550 5.882071 38 H 11.217605 11.003689 8.618591 7.404154 7.350080 39 H 13.432602 13.013969 10.621318 9.482144 9.287228 40 H 12.407927 11.373736 9.223746 8.393308 7.924274 41 H 9.942472 8.981386 6.797537 5.919190 5.502531 42 H 4.148706 2.668296 1.085134 2.174779 2.907747 43 H 3.892970 3.180759 1.092710 2.117057 3.557947 16 17 18 19 20 16 C 0.000000 17 C 1.344238 0.000000 18 C 2.411879 1.446141 0.000000 19 C 2.772564 2.378438 1.349006 0.000000 20 C 2.436824 2.723940 2.345388 1.333446 0.000000 21 C 2.638996 3.742989 4.083556 3.662188 2.647698 22 C 3.118520 4.179436 4.711535 4.633934 3.879997 23 C 4.785097 5.670584 6.419857 6.697457 6.157716 24 C 4.861992 5.630183 6.080574 6.236723 5.774408 25 C 6.107229 6.701646 6.966493 7.141303 6.828253 26 C 7.154933 7.721405 8.096210 8.395751 8.118173 27 C 8.359914 8.825115 9.067396 9.361508 9.174497 28 C 8.658034 9.038347 9.058735 9.245201 9.130470 29 C 7.822478 8.191451 8.070424 8.128061 8.011328 30 C 6.521078 6.991113 6.966593 7.000678 6.782335 31 C 10.017505 10.326124 10.263185 10.451474 10.406038 32 H 5.663719 6.312878 7.000943 6.629900 5.798579 33 H 5.513550 6.102981 5.986150 4.899016 3.914097 34 H 1.081342 2.108004 3.394890 3.853740 3.427199 35 H 3.307615 2.181855 1.088657 2.160202 3.324110 36 H 3.477844 4.397162 4.403678 3.725826 2.718627 37 H 5.620930 6.456255 7.292668 7.671442 7.171161 38 H 7.190023 7.817088 8.373398 8.753921 8.426220 39 H 9.207009 9.664402 9.977394 10.338830 10.161244 40 H 8.326556 8.617447 8.319775 8.282344 8.232010 41 H 5.995522 6.454969 6.287549 6.172067 5.937217 42 H 4.304650 5.236401 5.258220 4.251639 2.951453 43 H 4.680551 5.870347 6.284349 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447337 6.306966 5.211372 4.269111 2.794650 29 C 6.478526 5.512633 4.953627 3.762258 2.420057 30 C 5.120030 4.128586 3.772886 2.484439 1.398628 31 C 8.822947 7.722898 6.621439 5.702782 4.228332 32 H 6.331520 7.342505 9.050891 9.478833 10.911695 33 H 5.010691 6.458487 8.787000 8.609266 9.786041 34 H 2.952388 3.073169 4.322036 4.697048 6.031765 35 H 4.930167 5.374188 6.847928 6.425649 7.132356 36 H 1.084756 2.125568 4.475303 3.907858 4.939758 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307002 4.852672 2.724090 2.737088 2.160561 39 H 8.228584 6.869501 5.064282 4.650165 3.402000 40 H 6.932063 6.144216 5.894671 4.629252 3.402384 41 H 4.457881 3.726132 4.039133 2.673899 2.143534 42 H 2.759946 4.148505 6.475225 6.207034 7.351428 43 H 3.058079 4.073732 6.035761 6.087750 7.361573 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433682 2.452539 3.717616 32 H 11.926152 13.247695 13.643731 12.776353 11.401930 33 H 11.074123 12.194471 12.175067 11.023362 9.775617 34 H 6.937119 8.214098 8.682701 7.986821 6.666677 35 H 8.197464 9.055871 8.980082 8.023923 7.046075 36 H 6.270662 7.329713 7.304783 6.205591 4.916437 37 H 2.911666 4.247242 5.289120 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631908 9.740253 9.747607 8.640797 7.374775 43 H 8.487665 9.693525 9.917339 8.980487 7.666608 31 32 33 34 35 31 C 0.000000 32 H 15.054405 0.000000 33 H 13.461860 4.166399 0.000000 34 H 10.072992 5.610095 6.085661 0.000000 35 H 10.098877 8.023014 6.978780 4.187789 0.000000 36 H 8.618854 6.900893 4.882268 3.961431 5.184871 37 H 6.628396 9.737023 9.759628 5.032263 7.665584 38 H 4.579111 11.772877 11.295709 6.812590 8.525358 39 H 2.673605 14.052528 13.176735 8.981589 9.940817 40 H 2.673769 13.255218 11.196403 8.610110 8.217795 41 H 4.593547 10.782951 8.885386 6.287728 6.416907 42 H 11.050142 5.198661 2.576491 4.789630 6.248935 43 H 11.272781 4.796776 3.545924 4.768901 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634025 2.243057 0.000000 39 H 8.333288 4.693602 2.450813 0.000000 40 H 6.514196 6.336645 4.950915 4.297953 0.000000 41 H 4.097727 4.789947 4.289929 4.949505 2.475368 42 H 2.495265 7.476718 8.882255 10.717176 8.887305 43 H 3.194467 6.906367 8.551416 10.578086 9.394702 41 42 43 41 H 0.000000 42 H 6.536298 0.000000 43 H 7.010285 1.774698 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): 0.3202120 0.0637647 0.0616383 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 2859.4098362485 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000028 -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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2506. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 3045 3002. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2506. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 3292 2684. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000000997 0.000000096 -0.000000554 2 9 0.000000610 0.000001936 -0.000000479 3 9 0.000001392 -0.000000064 0.000000663 4 8 -0.000000431 -0.000000054 -0.000000118 5 1 -0.000000392 0.000000097 -0.000000261 6 7 0.000000922 -0.000000088 0.000000491 7 7 0.000000082 -0.000000148 0.000000106 8 7 0.000000373 -0.000000435 0.000000337 9 7 -0.000000266 -0.000000248 -0.000000026 10 7 -0.000000632 -0.000000628 -0.000000165 11 6 0.000000352 0.000000121 0.000000205 12 6 0.000000925 -0.000000480 0.000000509 13 6 0.000000272 -0.000000696 0.000000357 14 6 0.000000037 -0.000000092 0.000000079 15 6 0.000000422 0.000000187 0.000000081 16 6 0.000000385 0.000000910 -0.000000181 17 6 0.000000827 0.000001335 -0.000000170 18 6 0.000001278 0.000001265 0.000000123 19 6 0.000001481 0.000000790 0.000000378 20 6 0.000001093 0.000000276 0.000000481 21 6 0.000000065 -0.000000260 0.000000169 22 6 -0.000000342 -0.000000143 -0.000000078 23 6 -0.000001174 0.000000040 -0.000000590 24 6 -0.000000699 -0.000000085 -0.000000275 25 6 -0.000000720 -0.000000236 -0.000000258 26 6 -0.000001160 -0.000000113 -0.000000515 27 6 -0.000001154 -0.000000252 -0.000000483 28 6 -0.000000697 -0.000000418 -0.000000150 29 6 -0.000000220 -0.000000509 0.000000059 30 6 -0.000000248 -0.000000411 0.000000038 31 6 -0.000000671 -0.000000412 0.000000005 32 1 0.000000196 0.000000318 -0.000000035 33 1 0.000001235 -0.000000673 0.000000833 34 1 -0.000000099 0.000001011 -0.000000426 35 1 0.000001529 0.000001578 0.000000092 36 1 0.000000361 -0.000000552 0.000000396 37 1 -0.000001580 0.000000167 -0.000000803 38 1 -0.000001548 0.000000021 -0.000000742 39 1 -0.000001513 -0.000000132 -0.000000651 40 1 0.000000142 -0.000000639 0.000000341 41 1 0.000000099 -0.000000498 0.000000248 42 1 0.000000609 -0.000000863 0.000000629 43 1 -0.000000142 -0.000001021 0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001936 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000102 RMS 0.000000028 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 106 109 111 116 117 118 124 160 166 DE= -2.18D-11 DEPred=-2.24D-11 R= 9.73D-01 Trust test= 9.73D-01 RLast= 6.10D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00047 0.00161 0.00293 0.00341 0.00549 Eigenvalues --- 0.01063 0.01250 0.01477 0.01564 0.01754 Eigenvalues --- 0.01838 0.01881 0.01980 0.02011 0.02030 Eigenvalues --- 0.02119 0.02148 0.02169 0.02188 0.02207 Eigenvalues --- 0.02226 0.02233 0.02293 0.02303 0.02414 Eigenvalues --- 0.02440 0.02535 0.02542 0.02634 0.02768 Eigenvalues --- 0.02852 0.03351 0.03711 0.03915 0.05513 Eigenvalues --- 0.05622 0.05712 0.06196 0.06725 0.07072 Eigenvalues --- 0.07189 0.07917 0.09031 0.09744 0.12438 Eigenvalues --- 0.12963 0.13166 0.15070 0.15786 0.15862 Eigenvalues --- 0.15922 0.15956 0.16002 0.16013 0.16077 Eigenvalues --- 0.16405 0.17429 0.18580 0.20455 0.20937 Eigenvalues --- 0.21939 0.22129 0.22594 0.22800 0.23671 Eigenvalues --- 0.23958 0.24169 0.24243 0.24448 0.24992 Eigenvalues --- 0.25031 0.25630 0.25725 0.26168 0.28120 Eigenvalues --- 0.28737 0.29521 0.30001 0.31700 0.32251 Eigenvalues --- 0.32886 0.33488 0.34359 0.34870 0.35041 Eigenvalues --- 0.35126 0.35361 0.35389 0.35412 0.35479 Eigenvalues --- 0.35526 0.35564 0.35695 0.35796 0.35954 Eigenvalues --- 0.36015 0.36153 0.36325 0.40750 0.41844 Eigenvalues --- 0.42761 0.43163 0.43860 0.46092 0.46546 Eigenvalues --- 0.46938 0.46996 0.48286 0.49247 0.50209 Eigenvalues --- 0.50424 0.51137 0.51586 0.52675 0.53572 Eigenvalues --- 0.55273 0.55852 0.56932 0.59877 0.60681 Eigenvalues --- 0.64778 0.66286 1.32204 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-1.59448940D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70611 0.29389 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 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.24083 0.00000 0.00000 0.00000 0.00000 3.24083 R3 2.54101 0.00000 -0.00000 -0.00000 -0.00000 2.54101 R4 2.55794 0.00000 0.00000 0.00000 0.00000 2.55794 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60610 0.00000 0.00000 0.00000 0.00000 2.60610 R7 2.55824 0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49689 -0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56053 -0.00000 -0.00000 0.00000 0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 0.00000 0.00000 2.49263 R11 2.53144 0.00000 0.00000 0.00000 0.00000 2.53144 R12 2.74701 0.00000 -0.00000 0.00000 0.00000 2.74701 R13 2.45495 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0.00000 0.00000 2.51985 R32 2.79168 -0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 0.00000 0.00000 2.64455 R38 2.64302 -0.00000 -0.00000 0.00000 0.00000 2.64302 R39 2.61407 0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 0.00000 -0.00000 0.00000 0.00000 2.04781 R41 2.64280 0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 0.00000 0.00000 -0.00000 -0.00000 2.64082 R44 2.70927 0.00000 0.00000 -0.00000 -0.00000 2.70927 R45 2.61590 0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 0.00000 -0.00000 2.04566 A1 1.55364 -0.00000 -0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 -0.00000 -0.00000 0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 -0.00000 -0.00000 -0.00000 1.79616 A5 1.90786 0.00000 -0.00000 -0.00000 -0.00000 1.90786 A6 2.09492 -0.00000 -0.00000 0.00000 0.00000 2.09492 A7 2.28028 0.00000 0.00000 -0.00000 0.00000 2.28028 A8 1.95486 -0.00000 -0.00000 -0.00000 -0.00000 1.95486 A9 1.99789 0.00000 0.00000 0.00000 0.00000 1.99789 A10 2.15941 -0.00000 -0.00000 0.00000 0.00000 2.15941 A11 2.12589 -0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 0.00000 0.00000 -0.00000 0.00000 1.92604 A13 2.21201 -0.00000 -0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 -0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93105 0.00000 0.00000 0.00000 0.00000 1.93105 A16 1.88965 -0.00000 0.00000 0.00000 0.00000 1.88965 A17 1.90190 -0.00000 -0.00000 0.00000 -0.00000 1.90190 A18 1.96151 0.00000 0.00000 0.00000 0.00000 1.96151 A19 1.87389 -0.00000 -0.00000 -0.00000 -0.00000 1.87389 A20 1.90506 0.00000 0.00000 0.00000 0.00000 1.90506 A21 1.97114 -0.00000 -0.00000 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3.14156 A77 3.14184 -0.00000 -0.00000 -0.00000 -0.00000 3.14184 D1 0.00921 -0.00000 -0.00000 0.00000 0.00000 0.00921 D2 3.12518 -0.00000 0.00000 -0.00000 -0.00000 3.12518 D3 -0.00784 0.00000 -0.00000 -0.00000 -0.00000 -0.00784 D4 3.14004 0.00000 -0.00000 -0.00000 -0.00000 3.14004 D5 -0.81324 -0.00000 0.00000 -0.00000 -0.00000 -0.81324 D6 1.73356 -0.00000 0.00000 -0.00000 -0.00000 1.73356 D7 2.95455 -0.00000 0.00000 -0.00000 -0.00000 2.95455 D8 -0.00820 -0.00000 -0.00000 0.00000 -0.00000 -0.00820 D9 3.13399 0.00000 -0.00000 0.00000 0.00000 3.13399 D10 0.00769 0.00000 0.00000 -0.00000 -0.00000 0.00769 D11 -3.13187 0.00000 0.00000 0.00000 0.00000 -3.13187 D12 -0.00009 -0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D13 3.12650 -0.00000 0.00000 0.00000 0.00000 3.12650 D14 0.00525 0.00000 0.00000 0.00000 0.00000 0.00525 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00506 0.00000 -0.00000 0.00000 0.00000 -0.00506 D17 3.13459 0.00000 -0.00000 0.00000 0.00000 3.13459 D18 -3.12954 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-0.00000 0.00000 3.04230 D55 -2.52081 -0.00000 0.00000 -0.00000 -0.00000 -2.52081 D56 0.49078 -0.00000 0.00000 -0.00000 -0.00000 0.49078 D57 1.19138 -0.00000 0.00000 -0.00000 -0.00000 1.19138 D58 -2.08021 -0.00000 0.00000 -0.00000 -0.00000 -2.08021 D59 -0.21488 0.00000 0.00000 0.00000 0.00000 -0.21487 D60 -2.56671 0.00000 0.00000 0.00000 0.00000 -2.56671 D61 2.31336 0.00000 -0.00000 0.00000 -0.00000 2.31336 D62 -0.03848 0.00000 -0.00000 0.00000 0.00000 -0.03848 D63 3.13313 -0.00000 -0.00000 0.00000 -0.00000 3.13313 D64 -0.20400 -0.00000 -0.00000 -0.00000 -0.00000 -0.20400 D65 -0.02304 -0.00000 0.00000 -0.00000 -0.00000 -0.02304 D66 2.92301 -0.00000 0.00000 -0.00000 -0.00000 2.92301 D67 -2.84901 0.00000 0.00000 -0.00000 0.00000 -2.84901 D68 0.46869 0.00000 0.00000 -0.00000 -0.00000 0.46869 D69 0.48420 0.00000 0.00000 0.00000 0.00000 0.48420 D70 -2.48129 0.00000 0.00000 -0.00000 -0.00000 -2.48129 D71 -0.25702 0.00000 -0.00000 -0.00000 -0.00000 -0.25702 D72 2.69608 0.00000 -0.00000 0.00000 0.00000 2.69608 D73 2.76701 0.00000 -0.00000 0.00000 0.00000 2.76701 D74 -0.24009 0.00000 -0.00000 0.00000 0.00000 -0.24008 D75 -0.09112 0.00000 -0.00000 0.00000 -0.00000 -0.09112 D76 3.02337 -0.00000 -0.00000 0.00000 -0.00000 3.02337 D77 1.24786 0.00000 -0.00000 0.00000 -0.00000 1.24786 D78 -1.92084 -0.00000 -0.00000 0.00000 -0.00000 -1.92084 D79 -2.68773 0.00000 -0.00000 0.00000 -0.00000 -2.68773 D80 0.42676 0.00000 -0.00000 0.00000 -0.00000 0.42676 D81 0.00534 -0.00000 0.00000 0.00000 0.00000 0.00534 D82 -3.13557 0.00000 -0.00000 -0.00000 -0.00000 -3.13557 D83 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D84 -0.00094 0.00000 0.00000 -0.00000 0.00000 -0.00094 D85 3.14116 0.00000 0.00001 0.00000 0.00001 3.14117 D86 -0.00044 0.00000 0.00001 0.00000 0.00001 -0.00043 D87 -0.00114 0.00000 0.00001 0.00000 0.00001 -0.00113 D88 3.14044 0.00000 0.00001 0.00000 0.00001 3.14045 D89 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D90 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D91 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D92 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D93 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D94 0.00010 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D95 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D96 -3.14151 0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00023 0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D98 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 D100 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D101 0.00012 -0.00000 -0.00000 0.00000 -0.00000 0.00012 D102 -3.14127 -0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14158 -0.00000 -0.00000 0.00000 -0.00000 3.14158 D104 0.00020 -0.00000 -0.00000 0.00000 -0.00000 0.00020 D105 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00022 -0.00000 -0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 -0.00000 0.00000 -0.00026 D110 3.14140 0.00000 -0.00000 0.00000 0.00000 3.14140 D111 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 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=-3.429512D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733029 5.276206 7.319080 2 9 0 -1.124216 7.878393 3.771820 3 9 0 3.834137 9.718474 3.960909 4 8 0 3.139152 5.677426 4.877610 5 1 0 3.376331 5.429708 3.957940 6 7 0 5.318600 7.406530 0.969537 7 7 0 4.495090 6.001978 2.519036 8 7 0 4.997053 7.113106 3.110122 9 7 0 2.016971 7.547544 8.471805 10 7 0 -0.448151 9.374187 15.437710 11 6 0 4.708249 6.228169 1.237131 12 6 0 5.478250 7.936435 2.169348 13 6 0 4.934064 7.260098 4.554953 14 6 0 3.530435 6.987306 5.059258 15 6 0 2.380812 8.044513 4.920498 16 6 0 1.044593 7.520260 4.566460 17 6 0 0.090855 8.347815 4.105466 18 6 0 0.283453 9.778348 4.193808 19 6 0 1.558920 10.217522 4.182588 20 6 0 2.589590 9.395872 4.384306 21 6 0 3.039594 7.615154 6.291357 22 6 0 2.290499 6.927909 7.363245 23 6 0 1.090038 5.482126 8.895560 24 6 0 1.333212 6.743669 9.357346 25 6 0 0.942608 7.293542 10.668628 26 6 0 0.246598 6.522450 11.606397 27 6 0 -0.113224 7.052138 12.832568 28 6 0 0.221094 8.374180 13.142836 29 6 0 0.916120 9.154760 12.215187 30 6 0 1.270813 8.614314 10.991123 31 6 0 -0.149291 8.927531 14.412506 32 1 0 4.413396 5.519016 0.476976 33 1 0 5.925076 8.892328 2.399076 34 1 0 0.837692 6.466675 4.694728 35 1 0 -0.579346 10.398573 4.430603 36 1 0 3.646645 8.420320 6.691222 37 1 0 0.580469 4.667275 9.387241 38 1 0 -0.020334 5.496214 11.383037 39 1 0 -0.652200 6.446697 13.551864 40 1 0 1.175056 10.179320 12.455936 41 1 0 1.809119 9.212579 10.267141 42 1 0 5.278732 8.256716 4.810828 43 1 0 5.595416 6.522622 5.016211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245787 0.000000 3 F 5.951951 5.292157 0.000000 4 O 2.845863 4.923753 4.201597 0.000000 5 H 3.744498 5.126951 4.313132 0.981535 0.000000 6 N 7.596795 7.041685 4.061652 4.797169 4.075633 7 N 5.585351 6.055329 4.040816 2.739849 1.910382 8 N 5.634127 6.204309 2.977273 2.938875 2.485832 9 N 2.562884 5.662718 5.325713 4.204149 5.167984 10 N 9.352174 11.780809 12.254530 11.749490 12.726771 11 C 6.837271 6.570049 4.512789 4.002309 3.132786 12 C 6.900959 6.794398 3.014707 4.231924 3.728378 13 C 4.671494 6.139899 2.757960 2.414678 2.476546 14 C 3.356386 4.910938 2.959372 1.379088 1.913834 15 C 3.719723 3.692192 2.415598 2.485965 2.958848 16 C 3.617546 2.337402 3.602831 2.807139 3.190252 17 C 4.739075 1.344647 3.988955 4.125445 4.396756 18 C 5.669028 2.401965 3.558818 5.043824 5.341553 19 C 5.855297 3.583222 2.339830 4.857228 5.126072 20 C 5.130130 4.058354 1.353601 3.791069 4.065858 21 C 2.869496 4.873877 3.238247 2.400704 3.214716 22 C 1.743802 5.045993 4.663257 2.909003 3.875531 23 C 1.714972 6.074350 7.058860 4.514524 5.441505 24 C 2.543192 6.206823 6.650235 4.946345 5.920677 25 C 3.989221 7.223557 7.696411 6.400979 7.377684 26 C 4.705708 8.068353 9.029868 7.372755 8.335959 27 C 6.079567 9.154342 10.069625 8.703398 9.673071 28 C 6.767535 9.480064 9.958363 9.170688 10.148288 29 C 6.299396 8.779666 8.773011 8.418656 9.386734 30 C 4.984026 7.641733 7.563974 7.034987 8.002536 31 C 8.197073 10.736637 11.212903 10.596759 11.574227 32 H 7.352395 6.862056 5.487146 4.584144 3.633262 33 H 7.406486 7.252932 2.737492 4.923424 4.573389 34 H 3.017626 2.587236 4.482339 2.439893 2.839515 35 H 6.318941 2.661237 4.490209 6.026298 6.368705 36 H 3.733844 5.619405 3.029020 3.327192 4.060500 37 H 2.444684 6.689558 8.096051 5.282427 6.154304 38 H 4.431527 8.051333 9.368693 7.234346 8.165404 39 H 6.775467 9.895545 11.082336 9.497831 10.454984 40 H 7.123142 9.273338 8.913394 9.030823 9.981000 41 H 4.918525 7.250773 6.642680 6.581287 7.521455 42 H 5.267521 6.497724 2.223950 3.351866 3.512623 43 H 4.666347 6.967072 3.798583 2.601307 2.690490 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197845 6.630634 6.149575 0.000000 10 N 15.698890 14.237260 13.664998 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830979 15.431861 12 C 1.321300 2.197955 1.339581 7.200878 14.602698 13 C 3.608950 2.433212 1.453655 4.892217 12.323637 14 C 4.483202 2.890356 2.442524 3.774906 11.368317 15 C 4.964647 3.795937 3.315072 3.604322 10.971910 16 C 5.587301 4.289879 4.231860 4.024671 11.128765 17 C 6.168418 5.236124 5.156161 4.838933 11.391388 18 C 6.432274 5.899467 5.522311 5.126678 11.274924 19 C 5.688635 5.399936 4.754823 5.073064 11.463740 20 C 4.802669 4.316095 3.553934 4.522372 11.463249 21 C 5.793027 4.353299 3.768813 2.409291 9.945569 22 C 7.090696 5.402215 5.044679 1.299104 8.870258 23 C 9.187269 7.247391 7.169111 2.303199 7.766203 24 C 9.310104 7.570341 7.251760 1.377652 6.860300 25 C 10.641168 8.983547 8.579167 2.458619 5.385855 26 C 11.817343 10.044935 9.752046 3.743088 4.826390 27 C 13.052273 11.344970 10.983834 4.878465 3.505831 28 C 13.232918 11.694423 11.182820 5.072183 2.591206 29 C 12.202573 10.805758 10.184527 4.219944 3.506286 30 C 10.875454 9.433797 8.845828 2.835792 4.827462 31 C 14.591940 13.098999 12.550733 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589241 16.196313 33 H 2.149183 3.226976 2.128954 7.345731 14.520889 34 H 5.902450 4.280904 4.497681 4.101864 11.203512 35 H 7.464387 6.980977 6.605618 5.585744 11.055450 36 H 6.046559 4.896465 4.044340 2.566720 9.704550 37 H 10.040475 8.017352 8.055466 3.346268 7.734421 38 H 11.857255 9.960691 9.809670 4.102906 5.626907 39 H 13.960182 12.182596 11.890674 5.843230 3.488302 40 H 12.521769 11.278954 10.552421 4.848543 3.489128 41 H 10.100679 8.806562 8.111328 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954267 12.123389 43 H 4.151324 2.778070 2.083240 5.079061 12.379975 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070895 3.611981 1.516217 0.000000 15 C 4.720515 4.144228 2.695928 1.567984 0.000000 16 C 5.116279 5.057338 3.898180 2.589653 1.478400 17 C 5.834430 5.739495 4.984159 3.819870 2.449525 18 C 6.397228 5.871711 5.300962 4.368273 2.816589 19 C 5.874430 4.961617 4.502956 3.884549 2.437619 20 C 4.942446 3.921780 3.176037 2.672440 1.468761 21 C 5.500303 4.800127 2.594259 1.467374 1.580378 22 C 6.623022 6.177009 3.871084 2.617121 2.687373 23 C 8.502915 8.397735 6.064535 4.789396 4.902350 24 C 8.808774 8.382800 6.024601 4.833292 4.740810 25 C 10.211181 9.655212 7.301361 6.185117 5.972720 26 C 11.292237 10.882437 8.499373 7.339258 7.181420 27 C 12.584900 12.072731 9.697282 8.585150 8.354991 28 C 12.902935 12.175662 9.859260 8.844173 8.507638 29 C 11.977600 11.100281 8.855101 7.920847 7.522663 30 C 10.613671 9.797232 7.528452 6.552867 6.197520 31 C 14.299398 13.510974 11.215712 10.236607 9.863030 32 H 1.080589 3.137188 4.464567 4.892117 5.500402 33 H 3.150956 1.079889 2.879945 4.054625 4.431497 34 H 5.195486 5.483841 4.174844 2.766731 2.218504 35 H 7.453133 6.918805 6.345328 5.377941 3.813677 36 H 5.973243 4.902679 2.750856 2.174935 2.208852 37 H 9.268185 9.315237 7.001966 5.728549 5.882071 38 H 11.217605 11.003688 8.618589 7.404154 7.350084 39 H 13.432602 13.013969 10.621317 9.482143 9.287230 40 H 12.407927 11.373738 9.223749 8.393308 7.924271 41 H 9.942472 8.981388 6.797541 5.919191 5.502527 42 H 4.148706 2.668296 1.085134 2.174779 2.907748 43 H 3.892970 3.180759 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344238 0.000000 18 C 2.411879 1.446141 0.000000 19 C 2.772564 2.378438 1.349006 0.000000 20 C 2.436824 2.723940 2.345388 1.333446 0.000000 21 C 2.638996 3.742989 4.083556 3.662188 2.647697 22 C 3.118520 4.179437 4.711535 4.633934 3.879996 23 C 4.785097 5.670585 6.419857 6.697457 6.157716 24 C 4.861993 5.630184 6.080575 6.236723 5.774408 25 C 6.107230 6.701647 6.966494 7.141304 6.828253 26 C 7.154938 7.721411 8.096216 8.395755 8.118175 27 C 8.359917 8.825120 9.067400 9.361511 9.174498 28 C 8.658034 9.038347 9.058735 9.245201 9.130469 29 C 7.822475 8.191447 8.070418 8.128057 8.011325 30 C 6.521075 6.991108 6.966587 7.000673 6.782332 31 C 10.017504 10.326123 10.263184 10.451473 10.406037 32 H 5.663718 6.312876 7.000941 6.629899 5.798579 33 H 5.513551 6.102982 5.986151 4.899018 3.914099 34 H 1.081342 2.108004 3.394890 3.853740 3.427200 35 H 3.307615 2.181855 1.088657 2.160202 3.324110 36 H 3.477843 4.397162 4.403677 3.725825 2.718625 37 H 5.620930 6.456256 7.292669 7.671442 7.171160 38 H 7.190031 7.817098 8.373408 8.753928 8.426224 39 H 9.207014 9.664409 9.977402 10.338835 10.161247 40 H 8.326551 8.617439 8.319765 8.282337 8.232005 41 H 5.995516 6.454959 6.287537 6.172058 5.937211 42 H 4.304651 5.236401 5.258221 4.251640 2.951454 43 H 4.680550 5.870347 6.284349 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365237 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447337 6.306966 5.211372 4.269111 2.794650 29 C 6.478526 5.512634 4.953627 3.762258 2.420057 30 C 5.120030 4.128586 3.772886 2.484439 1.398628 31 C 8.822947 7.722898 6.621439 5.702782 4.228332 32 H 6.331520 7.342504 9.050891 9.478833 10.911695 33 H 5.010692 6.458488 8.787000 8.609267 9.786041 34 H 2.952388 3.073169 4.322037 4.697049 6.031766 35 H 4.930167 5.374189 6.847929 6.425651 7.132357 36 H 1.084756 2.125568 4.475303 3.907858 4.939758 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307002 4.852672 2.724090 2.737088 2.160561 39 H 8.228584 6.869501 5.064282 4.650165 3.402000 40 H 6.932063 6.144216 5.894671 4.629253 3.402384 41 H 4.457881 3.726132 4.039133 2.673899 2.143534 42 H 2.759947 4.148505 6.475226 6.207034 7.351429 43 H 3.058079 4.073733 6.035761 6.087750 7.361573 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716906 2.452469 1.433682 2.452539 3.717616 32 H 11.926152 13.247695 13.643730 12.776352 11.401929 33 H 11.074123 12.194471 12.175068 11.023364 9.775619 34 H 6.937123 8.214101 8.682701 7.986818 6.666673 35 H 8.197471 9.055877 8.980082 8.023916 7.046068 36 H 6.270661 7.329712 7.304783 6.205592 4.916438 37 H 2.911666 4.247242 5.289120 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631907 9.740253 9.747608 8.640799 7.374777 43 H 8.487662 9.693523 9.917340 8.980491 7.666612 31 32 33 34 35 31 C 0.000000 32 H 15.054405 0.000000 33 H 13.461861 4.166399 0.000000 34 H 10.072992 5.610094 6.085662 0.000000 35 H 10.098876 8.023012 6.978781 4.187789 0.000000 36 H 8.618854 6.900893 4.882269 3.961431 5.184870 37 H 6.628396 9.737023 9.759628 5.032264 7.665585 38 H 4.579111 11.772877 11.295709 6.812597 8.525371 39 H 2.673605 14.052528 13.176735 8.981594 9.940826 40 H 2.673769 13.255217 11.196405 8.610105 8.217783 41 H 4.593547 10.782950 8.885388 6.287722 6.416893 42 H 11.050143 5.198661 2.576492 4.789631 6.248936 43 H 11.272782 4.796775 3.545924 4.768901 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634023 2.243057 0.000000 39 H 8.333287 4.693602 2.450813 0.000000 40 H 6.514197 6.336645 4.950915 4.297953 0.000000 41 H 4.097728 4.789947 4.289929 4.949505 2.475368 42 H 2.495267 7.476719 8.882252 10.717175 8.887308 43 H 3.194468 6.906367 8.551411 10.578082 9.394708 41 42 43 41 H 0.000000 42 H 6.536302 0.000000 43 H 7.010291 1.774698 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): 0.3202120 0.0637647 0.0616383 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 2859.4098252473 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 193. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3426 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 193. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2844 2665. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 A.U. after 2 cycles NFock= 2 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 -0.000001020 0.000000072 -0.000000545 2 9 0.000000502 0.000001886 -0.000000503 3 9 0.000001370 -0.000000091 0.000000654 4 8 -0.000000441 0.000000028 -0.000000223 5 1 -0.000000378 0.000000035 -0.000000238 6 7 0.000000935 -0.000000071 0.000000391 7 7 0.000000095 -0.000000040 0.000000079 8 7 0.000000424 -0.000000446 0.000000303 9 7 -0.000000277 -0.000000296 -0.000000007 10 7 -0.000000623 -0.000000589 -0.000000094 11 6 0.000000307 -0.000000053 0.000000244 12 6 0.000000855 -0.000000423 0.000000702 13 6 0.000000223 -0.000000668 0.000000357 14 6 0.000000025 -0.000000135 0.000000116 15 6 0.000000440 0.000000220 0.000000104 16 6 0.000000349 0.000000937 -0.000000180 17 6 0.000000988 0.000001309 -0.000000102 18 6 0.000001258 0.000001298 0.000000085 19 6 0.000001475 0.000000839 0.000000383 20 6 0.000001138 0.000000207 0.000000468 21 6 0.000000114 -0.000000223 0.000000090 22 6 -0.000000335 -0.000000110 -0.000000043 23 6 -0.000001133 0.000000045 -0.000000553 24 6 -0.000000744 -0.000000023 -0.000000308 25 6 -0.000000721 -0.000000223 -0.000000259 26 6 -0.000001190 -0.000000099 -0.000000570 27 6 -0.000001195 -0.000000231 -0.000000470 28 6 -0.000000682 -0.000000420 -0.000000149 29 6 -0.000000170 -0.000000493 0.000000087 30 6 -0.000000216 -0.000000486 0.000000031 31 6 -0.000000695 -0.000000457 -0.000000063 32 1 0.000000202 0.000000321 -0.000000055 33 1 0.000001237 -0.000000662 0.000000839 34 1 -0.000000093 0.000001002 -0.000000434 35 1 0.000001531 0.000001577 0.000000094 36 1 0.000000370 -0.000000564 0.000000409 37 1 -0.000001575 0.000000151 -0.000000803 38 1 -0.000001589 0.000000037 -0.000000756 39 1 -0.000001549 -0.000000124 -0.000000673 40 1 0.000000181 -0.000000659 0.000000352 41 1 0.000000131 -0.000000505 0.000000269 42 1 0.000000604 -0.000000856 0.000000627 43 1 -0.000000128 -0.000001016 0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001886 RMS 0.000000655 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 0.000000041 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 106 109 111 116 117 118 124 160 167 DE= 2.86D-11 DEPred=-3.43D-12 R=-8.35D+00 Trust test=-8.35D+00 RLast= 1.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00007 0.00250 0.00276 0.00361 0.00550 Eigenvalues --- 0.01030 0.01260 0.01465 0.01599 0.01732 Eigenvalues --- 0.01837 0.01880 0.01952 0.02021 0.02031 Eigenvalues --- 0.02115 0.02144 0.02169 0.02190 0.02206 Eigenvalues --- 0.02228 0.02233 0.02286 0.02307 0.02421 Eigenvalues --- 0.02468 0.02513 0.02552 0.02677 0.02773 Eigenvalues --- 0.02864 0.03407 0.03785 0.03894 0.05305 Eigenvalues --- 0.05553 0.05667 0.06172 0.06624 0.06948 Eigenvalues --- 0.07069 0.07855 0.08979 0.09653 0.12367 Eigenvalues --- 0.12916 0.13109 0.14919 0.15788 0.15860 Eigenvalues --- 0.15935 0.15953 0.16002 0.16015 0.16096 Eigenvalues --- 0.16425 0.17470 0.18674 0.20359 0.20655 Eigenvalues --- 0.21797 0.22073 0.22564 0.22693 0.23604 Eigenvalues --- 0.23831 0.24063 0.24232 0.24453 0.24945 Eigenvalues --- 0.24997 0.25423 0.25633 0.26415 0.28268 Eigenvalues --- 0.28750 0.29722 0.29991 0.31811 0.32191 Eigenvalues --- 0.32663 0.33467 0.34391 0.34923 0.35084 Eigenvalues --- 0.35127 0.35364 0.35380 0.35418 0.35478 Eigenvalues --- 0.35520 0.35571 0.35665 0.35810 0.35913 Eigenvalues --- 0.36016 0.36132 0.36335 0.40348 0.41733 Eigenvalues --- 0.42670 0.42784 0.43200 0.46057 0.46259 Eigenvalues --- 0.46870 0.47018 0.48250 0.49208 0.50094 Eigenvalues --- 0.51046 0.51327 0.51606 0.52527 0.53498 Eigenvalues --- 0.55039 0.56016 0.56960 0.59795 0.60803 Eigenvalues --- 0.64750 0.66482 1.34874 Eigenvalue 1 is 7.41D-05 Eigenvector: D87 D85 D88 D86 D75 1 0.44378 0.43660 0.43025 0.42307 -0.20395 D77 D79 D76 D78 D80 1 -0.19664 -0.19180 -0.19144 -0.18413 -0.17929 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-4.33974472D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42974 0.57026 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001766 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.24083 0.00000 -0.00000 -0.00000 -0.00000 3.24083 R3 2.54101 0.00000 0.00000 0.00000 0.00000 2.54101 R4 2.55794 0.00000 -0.00000 0.00000 0.00000 2.55794 R5 1.85483 0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60610 0.00000 -0.00000 -0.00000 -0.00000 2.60610 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49689 0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 0.00000 -0.00000 2.49263 R11 2.53144 -0.00000 -0.00000 0.00000 0.00000 2.53144 R12 2.74701 -0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60338 -0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 -0.00000 -0.00000 0.00000 0.00000 2.86524 R19 2.05061 0.00000 0.00000 -0.00000 -0.00000 2.05061 R20 2.06492 -0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96306 -0.00000 0.00000 0.00000 0.00000 2.96306 R22 2.77293 -0.00000 0.00000 0.00000 0.00000 2.77293 R23 2.79377 -0.00000 0.00000 -0.00000 -0.00000 2.79377 R24 2.77556 -0.00000 0.00000 -0.00000 -0.00000 2.77556 R25 2.98648 0.00000 -0.00000 -0.00000 -0.00000 2.98648 R26 2.54024 -0.00000 -0.00000 -0.00000 -0.00000 2.54024 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73281 0.00000 0.00000 0.00000 0.00000 2.73281 R29 2.54925 0.00000 -0.00000 0.00000 0.00000 2.54925 R30 2.05726 -0.00000 -0.00000 0.00000 0.00000 2.05726 R31 2.51985 0.00000 -0.00000 0.00000 0.00000 2.51985 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.04989 -0.00000 0.00000 -0.00000 0.00000 2.04989 R34 2.57992 0.00000 -0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 -0.00000 0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 -0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R41 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70927 0.00000 0.00000 0.00000 0.00000 2.70927 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 -0.00000 0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79678 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-0.00000 3.04230 D55 -2.52081 0.00000 0.00000 -0.00000 -0.00000 -2.52081 D56 0.49078 -0.00000 0.00000 -0.00000 -0.00000 0.49078 D57 1.19138 -0.00000 0.00000 -0.00000 -0.00000 1.19138 D58 -2.08021 -0.00000 0.00000 -0.00000 -0.00000 -2.08021 D59 -0.21487 -0.00000 -0.00000 0.00000 -0.00000 -0.21487 D60 -2.56671 -0.00000 -0.00000 -0.00000 -0.00000 -2.56671 D61 2.31336 -0.00000 0.00000 0.00000 0.00000 2.31336 D62 -0.03848 -0.00000 -0.00000 0.00000 0.00000 -0.03848 D63 3.13313 -0.00000 0.00000 -0.00000 -0.00000 3.13313 D64 -0.20400 -0.00000 0.00000 -0.00000 -0.00000 -0.20400 D65 -0.02304 0.00000 0.00000 0.00000 0.00000 -0.02304 D66 2.92301 0.00000 0.00000 0.00000 0.00000 2.92301 D67 -2.84901 -0.00000 -0.00000 -0.00000 -0.00000 -2.84901 D68 0.46869 0.00000 0.00000 -0.00000 -0.00000 0.46869 D69 0.48420 -0.00000 -0.00000 -0.00000 -0.00000 0.48420 D70 -2.48129 -0.00000 0.00000 -0.00000 -0.00000 -2.48129 D71 -0.25702 0.00000 0.00000 0.00000 0.00000 -0.25702 D72 2.69608 0.00000 -0.00000 0.00000 0.00000 2.69608 D73 2.76701 -0.00000 -0.00000 -0.00000 -0.00000 2.76701 D74 -0.24008 0.00000 -0.00000 -0.00000 -0.00000 -0.24009 D75 -0.09112 -0.00000 0.00000 -0.00001 -0.00001 -0.09114 D76 3.02337 -0.00000 0.00000 -0.00001 -0.00001 3.02335 D77 1.24786 -0.00000 0.00000 -0.00001 -0.00001 1.24785 D78 -1.92084 -0.00000 0.00000 -0.00001 -0.00001 -1.92085 D79 -2.68773 -0.00000 0.00000 -0.00001 -0.00001 -2.68774 D80 0.42676 -0.00000 0.00000 -0.00001 -0.00001 0.42675 D81 0.00534 0.00000 -0.00000 0.00000 0.00000 0.00534 D82 -3.13557 0.00000 0.00000 0.00000 0.00000 -3.13557 D83 3.13997 -0.00000 -0.00000 -0.00000 -0.00000 3.13997 D84 -0.00094 -0.00000 -0.00000 0.00000 0.00000 -0.00094 D85 3.14117 -0.00000 -0.00000 -0.00000 -0.00001 3.14116 D86 -0.00043 -0.00000 -0.00000 -0.00001 -0.00001 -0.00044 D87 -0.00113 -0.00000 -0.00001 -0.00001 -0.00001 -0.00114 D88 3.14045 -0.00000 -0.00001 -0.00001 -0.00001 3.14044 D89 -3.14151 -0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D90 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D91 0.00010 0.00000 -0.00000 -0.00000 -0.00000 0.00010 D92 -3.14134 -0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14143 D94 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00010 D95 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D96 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D98 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D100 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14127 0.00000 -0.00000 0.00000 0.00000 -3.14127 D103 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D104 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D105 0.00013 0.00000 -0.00000 -0.00000 -0.00000 0.00012 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 -0.00000 0.00000 0.00000 -0.00026 D110 3.14140 0.00000 -0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 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 0.000018 0.000004 NO Predicted change in Energy=-1.123726D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733010 5.276215 7.319074 2 9 0 -1.124218 7.878379 3.771792 3 9 0 3.834128 9.718477 3.960904 4 8 0 3.139151 5.677429 4.877613 5 1 0 3.376337 5.429709 3.957945 6 7 0 5.318617 7.406525 0.969547 7 7 0 4.495103 6.001977 2.519047 8 7 0 4.997058 7.113109 3.110131 9 7 0 2.016961 7.547549 8.471803 10 7 0 -0.448114 9.374174 15.437731 11 6 0 4.708269 6.228163 1.237142 12 6 0 5.478257 7.936436 2.169356 13 6 0 4.934060 7.260107 4.554961 14 6 0 3.530428 6.987311 5.059259 15 6 0 2.380803 8.044515 4.920491 16 6 0 1.044587 7.520256 4.566448 17 6 0 0.090850 8.347806 4.105444 18 6 0 0.283442 9.778340 4.193781 19 6 0 1.558908 10.217519 4.182568 20 6 0 2.589579 9.395872 4.384296 21 6 0 3.039580 7.615161 6.291354 22 6 0 2.290485 6.927916 7.363241 23 6 0 1.090023 5.482132 8.895555 24 6 0 1.333201 6.743674 9.357344 25 6 0 0.942605 7.293544 10.668630 26 6 0 0.246585 6.522455 11.606395 27 6 0 -0.113226 7.052139 12.832570 28 6 0 0.221111 8.374174 13.142847 29 6 0 0.916145 9.154751 12.215202 30 6 0 1.270829 8.614309 10.991133 31 6 0 -0.149264 8.927521 14.412522 32 1 0 4.413423 5.519005 0.476988 33 1 0 5.925079 8.892331 2.399083 34 1 0 0.837689 6.466671 4.694718 35 1 0 -0.579361 10.398563 4.430566 36 1 0 3.646627 8.420331 6.691220 37 1 0 0.580454 4.667282 9.387236 38 1 0 -0.020362 5.496225 11.383027 39 1 0 -0.652210 6.446700 13.551862 40 1 0 1.175096 10.179306 12.455958 41 1 0 1.809142 9.212572 10.267155 42 1 0 5.278722 8.256728 4.810834 43 1 0 5.595412 6.522636 5.016226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245781 0.000000 3 F 5.951949 5.292156 0.000000 4 O 2.845863 4.923752 4.201596 0.000000 5 H 3.744499 5.126952 4.313132 0.981535 0.000000 6 N 7.596795 7.041687 4.061655 4.797168 4.075632 7 N 5.585351 6.055330 4.040818 2.739849 1.910381 8 N 5.634127 6.204309 2.977274 2.938875 2.485832 9 N 2.562884 5.662734 5.325715 4.204148 5.167985 10 N 9.352174 11.780859 12.254538 11.749488 12.726771 11 C 6.837270 6.570051 4.512792 4.002308 3.132785 12 C 6.900960 6.794398 3.014709 4.231924 3.728377 13 C 4.671495 6.139898 2.757959 2.414678 2.476547 14 C 3.356386 4.910938 2.959372 1.379088 1.913834 15 C 3.719720 3.692192 2.415597 2.485965 2.958850 16 C 3.617540 2.337402 3.602831 2.807140 3.190254 17 C 4.739069 1.344647 3.988954 4.125444 4.396757 18 C 5.669024 2.401965 3.558817 5.043824 5.341555 19 C 5.855294 3.583222 2.339829 4.857228 5.126074 20 C 5.130128 4.058353 1.353601 3.791069 4.065859 21 C 2.869496 4.873878 3.238246 2.400705 3.214716 22 C 1.743802 5.045997 4.663257 2.909003 3.875531 23 C 1.714972 6.074357 7.058860 4.514524 5.441505 24 C 2.543192 6.206839 6.650237 4.946344 5.920677 25 C 3.989221 7.223584 7.696414 6.400978 7.377684 26 C 4.705708 8.068372 9.029870 7.372754 8.335959 27 C 6.079567 9.154369 10.069629 8.703398 9.673071 28 C 6.767535 9.480105 9.958369 9.170686 10.148288 29 C 6.299396 8.779714 8.773018 8.418654 9.386734 30 C 4.984025 7.641775 7.563981 7.034986 8.002536 31 C 8.197073 10.736683 11.212910 10.596757 11.574227 32 H 7.352394 6.862059 5.487149 4.584143 3.633261 33 H 7.406487 7.252931 2.737494 4.923423 4.573389 34 H 3.017620 2.587236 4.482339 2.439893 2.839517 35 H 6.318938 2.661236 4.490209 6.026299 6.368707 36 H 3.733845 5.619406 3.029020 3.327192 4.060500 37 H 2.444684 6.689564 8.096051 5.282427 6.154304 38 H 4.431527 8.051338 9.368693 7.234346 8.165404 39 H 6.775467 9.895568 11.082338 9.497831 10.454985 40 H 7.123142 9.273395 8.913403 9.030821 9.981000 41 H 4.918525 7.250821 6.642689 6.581286 7.521455 42 H 5.267523 6.497722 2.223947 3.351866 3.512623 43 H 4.666350 6.967071 3.798582 2.601308 2.690491 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197846 6.630633 6.149573 0.000000 10 N 15.698891 14.237257 13.664993 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830980 15.431863 12 C 1.321300 2.197955 1.339581 7.200878 14.602696 13 C 3.608950 2.433212 1.453655 4.892212 12.323626 14 C 4.483202 2.890356 2.442525 3.774905 11.368315 15 C 4.964650 3.795940 3.315074 3.604327 10.971923 16 C 5.587304 4.289881 4.231862 4.024681 11.128789 17 C 6.168420 5.236126 5.156161 4.838947 11.391428 18 C 6.432276 5.899469 5.522312 5.126694 11.274969 19 C 5.688638 5.399939 4.754825 5.073075 11.463771 20 C 4.802672 4.316098 3.553936 4.522379 11.463266 21 C 5.793027 4.353299 3.768814 2.409291 9.945569 22 C 7.090697 5.402215 5.044679 1.299104 8.870258 23 C 9.187269 7.247390 7.169110 2.303199 7.766203 24 C 9.310105 7.570340 7.251758 1.377652 6.860300 25 C 10.641168 8.983546 8.579164 2.458619 5.385856 26 C 11.817344 10.044934 9.752044 3.743088 4.826390 27 C 13.052273 11.344968 10.983831 4.878465 3.505831 28 C 13.232919 11.694420 11.182815 5.072183 2.591206 29 C 12.202574 10.805755 10.184521 4.219944 3.506286 30 C 10.875455 9.433794 8.845823 2.835791 4.827462 31 C 14.591941 13.098997 12.550728 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589243 16.196317 33 H 2.149183 3.226975 2.128954 7.345730 14.520885 34 H 5.902452 4.280907 4.497682 4.101872 11.203534 35 H 7.464388 6.980978 6.605619 5.585764 11.055508 36 H 6.046560 4.896465 4.044340 2.566717 9.704544 37 H 10.040475 8.017351 8.055465 3.346268 7.734421 38 H 11.857255 9.960690 9.809670 4.102906 5.626907 39 H 13.960182 12.182595 11.890672 5.843230 3.488302 40 H 12.521770 11.278951 10.552414 4.848543 3.489128 41 H 10.100680 8.806559 8.111322 2.457392 5.644127 42 H 3.934453 3.309116 2.068717 4.954263 12.123377 43 H 4.151324 2.778070 2.083239 5.079052 12.379952 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070896 3.611982 1.516217 0.000000 15 C 4.720518 4.144231 2.695928 1.567984 0.000000 16 C 5.116282 5.057339 3.898180 2.589653 1.478400 17 C 5.834432 5.739496 4.984158 3.819870 2.449524 18 C 6.397230 5.871712 5.300961 4.368273 2.816590 19 C 5.874433 4.961618 4.502956 3.884549 2.437620 20 C 4.942449 3.921782 3.176037 2.672440 1.468761 21 C 5.500304 4.800128 2.594259 1.467374 1.580378 22 C 6.623022 6.177009 3.871082 2.617121 2.687374 23 C 8.502915 8.397735 6.064534 4.789396 4.902351 24 C 8.808775 8.382800 6.024597 4.833291 4.740814 25 C 10.211181 9.655211 7.301355 6.185115 5.972727 26 C 11.292237 10.882436 8.499368 7.339258 7.181424 27 C 12.584900 12.072730 9.697276 8.585150 8.354998 28 C 12.902936 12.175660 9.859251 8.844172 8.507648 29 C 11.977601 11.100278 8.855089 7.920846 7.522676 30 C 10.613672 9.797230 7.528442 6.552865 6.197532 31 C 14.299399 13.510972 11.215702 10.236605 9.863042 32 H 1.080589 3.137188 4.464567 4.892117 5.500405 33 H 3.150956 1.079889 2.879945 4.054625 4.431499 34 H 5.195489 5.483843 4.174844 2.766731 2.218504 35 H 7.453135 6.918806 6.345328 5.377942 3.813678 36 H 5.973244 4.902680 2.750855 2.174935 2.208852 37 H 9.268184 9.315237 7.001965 5.728549 5.882072 38 H 11.217605 11.003689 8.618588 7.404154 7.350084 39 H 13.432603 13.013968 10.621312 9.482143 9.287235 40 H 12.407928 11.373735 9.223735 8.393306 7.924287 41 H 9.942473 8.981385 6.797528 5.919189 5.502542 42 H 4.148706 2.668296 1.085134 2.174779 2.907747 43 H 3.892970 3.180758 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344238 0.000000 18 C 2.411880 1.446141 0.000000 19 C 2.772565 2.378439 1.349006 0.000000 20 C 2.436824 2.723939 2.345387 1.333447 0.000000 21 C 2.638996 3.742990 4.083558 3.662189 2.647697 22 C 3.118522 4.179441 4.711541 4.633938 3.879998 23 C 4.785100 5.670590 6.419864 6.697461 6.157718 24 C 4.862002 5.630198 6.080590 6.236734 5.774413 25 C 6.107244 6.701669 6.966518 7.141321 6.828262 26 C 7.154947 7.721426 8.096233 8.395767 8.118181 27 C 8.359931 8.825142 9.067425 9.361528 9.174507 28 C 8.658055 9.038380 9.058772 9.245227 9.130483 29 C 7.822500 8.191486 8.070463 8.128089 8.011343 30 C 6.521098 6.991144 6.966628 7.000702 6.782348 31 C 10.017527 10.326160 10.263226 10.451503 10.406053 32 H 5.663721 6.312879 7.000944 6.629902 5.798582 33 H 5.513552 6.102983 5.986152 4.899019 3.914100 34 H 1.081342 2.108004 3.394890 3.853740 3.427199 35 H 3.307615 2.181855 1.088657 2.160202 3.324110 36 H 3.477844 4.397163 4.403680 3.725827 2.718626 37 H 5.620933 6.456260 7.292675 7.671446 7.171162 38 H 7.190032 7.817102 8.373414 8.753932 8.426225 39 H 9.207025 9.664427 9.977422 10.338849 10.161254 40 H 8.326581 8.617486 8.319819 8.282376 8.232027 41 H 5.995543 6.455000 6.287585 6.172093 5.937231 42 H 4.304650 5.236400 5.258220 4.251639 2.951453 43 H 4.680550 5.870346 6.284349 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365237 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447337 6.306966 5.211372 4.269111 2.794650 29 C 6.478525 5.512633 4.953627 3.762258 2.420057 30 C 5.120030 4.128586 3.772886 2.484439 1.398628 31 C 8.822947 7.722898 6.621440 5.702782 4.228332 32 H 6.331521 7.342505 9.050890 9.478834 10.911697 33 H 5.010692 6.458488 8.787000 8.609266 9.786040 34 H 2.952388 3.073171 4.322039 4.697057 6.031778 35 H 4.930171 5.374196 6.847938 6.425671 7.132388 36 H 1.084756 2.125567 4.475302 3.907856 4.939755 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307002 4.852672 2.724090 2.737088 2.160561 39 H 8.228584 6.869501 5.064283 4.650165 3.402000 40 H 6.932062 6.144216 5.894671 4.629253 3.402384 41 H 4.457880 3.726132 4.039133 2.673899 2.143534 42 H 2.759946 4.148504 6.475224 6.207030 7.351422 43 H 3.058078 4.073730 6.035757 6.087742 7.361561 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397462 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433682 2.452539 3.717616 32 H 11.926153 13.247696 13.643733 12.776356 11.401932 33 H 11.074122 12.194470 12.175065 11.023360 9.775616 34 H 6.937131 8.214113 8.682720 7.986840 6.666694 35 H 8.197494 9.055910 8.980130 8.023974 7.046119 36 H 6.270659 7.329709 7.304779 6.205585 4.916432 37 H 2.911666 4.247242 5.289120 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144392 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631903 9.740246 9.747598 8.640787 7.374766 43 H 8.487653 9.693511 9.917322 8.980469 7.666591 31 32 33 34 35 31 C 0.000000 32 H 15.054408 0.000000 33 H 13.461857 4.166399 0.000000 34 H 10.073012 5.610097 6.085663 0.000000 35 H 10.098930 8.023014 6.978781 4.187789 0.000000 36 H 8.618848 6.900894 4.882270 3.961431 5.184875 37 H 6.628396 9.737022 9.759628 5.032266 7.665594 38 H 4.579111 11.772877 11.295709 6.812598 8.525380 39 H 2.673605 14.052529 13.176734 8.981603 9.940853 40 H 2.673769 13.255221 11.196400 8.610131 8.217853 41 H 4.593547 10.782953 8.885384 6.287745 6.416953 42 H 11.050132 5.198661 2.576492 4.789630 6.248935 43 H 11.272761 4.796775 3.545924 4.768902 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545746 0.000000 38 H 6.634023 2.243057 0.000000 39 H 8.333284 4.693602 2.450813 0.000000 40 H 6.514190 6.336645 4.950915 4.297953 0.000000 41 H 4.097720 4.789947 4.289929 4.949505 2.475368 42 H 2.495266 7.476718 8.882251 10.717170 8.887293 43 H 3.194465 6.906364 8.551408 10.578072 9.394681 41 42 43 41 H 0.000000 42 H 6.536288 0.000000 43 H 7.010267 1.774698 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): 0.3202111 0.0637646 0.0616383 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 2859.4092183210 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000007 0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2913. Iteration 1 A*A^-1 deviation from orthogonality is 3.68D-15 for 1676 193. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2913. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2753 1236. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000001007 0.000000085 -0.000000477 2 9 0.000000712 0.000001927 -0.000000424 3 9 0.000001377 -0.000000112 0.000000675 4 8 -0.000000519 -0.000000097 -0.000000196 5 1 -0.000000399 0.000000172 -0.000000173 6 7 0.000000795 -0.000000167 0.000000441 7 7 0.000000040 -0.000000127 0.000000052 8 7 0.000000415 -0.000000384 0.000000375 9 7 -0.000000313 -0.000000199 0.000000000 10 7 -0.000000695 -0.000000586 -0.000000178 11 6 0.000000367 0.000000113 0.000000106 12 6 0.000000941 -0.000000498 0.000000634 13 6 0.000000277 -0.000000746 0.000000422 14 6 0.000000203 -0.000000007 0.000000011 15 6 0.000000522 0.000000046 0.000000155 16 6 0.000000358 0.000000877 -0.000000221 17 6 0.000000535 0.000001573 -0.000000321 18 6 0.000001356 0.000001205 0.000000214 19 6 0.000001417 0.000000627 0.000000404 20 6 0.000001128 0.000000585 0.000000308 21 6 0.000000087 -0.000000312 0.000000255 22 6 -0.000000284 -0.000000142 -0.000000142 23 6 -0.000001162 0.000000082 -0.000000545 24 6 -0.000000728 -0.000000209 -0.000000320 25 6 -0.000000720 -0.000000237 -0.000000243 26 6 -0.000001135 -0.000000151 -0.000000467 27 6 -0.000001146 -0.000000241 -0.000000502 28 6 -0.000000704 -0.000000436 -0.000000231 29 6 -0.000000246 -0.000000477 0.000000058 30 6 -0.000000274 -0.000000380 0.000000051 31 6 -0.000000631 -0.000000432 0.000000052 32 1 0.000000185 0.000000337 -0.000000034 33 1 0.000001256 -0.000000627 0.000000845 34 1 -0.000000108 0.000000872 -0.000000407 35 1 0.000001581 0.000001568 0.000000129 36 1 0.000000399 -0.000000535 0.000000354 37 1 -0.000001569 0.000000175 -0.000000823 38 1 -0.000001508 0.000000011 -0.000000724 39 1 -0.000001504 -0.000000150 -0.000000655 40 1 0.000000115 -0.000000637 0.000000313 41 1 0.000000098 -0.000000479 0.000000251 42 1 0.000000608 -0.000000866 0.000000627 43 1 -0.000000123 -0.000001023 0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001927 RMS 0.000000652 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 0.000000075 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 106 109 111 116 117 118 124 160 168 DE= -1.36D-12 DEPred=-1.12D-11 R= 1.21D-01 Trust test= 1.21D-01 RLast= 3.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00024 0.00059 0.00254 0.00326 0.00590 Eigenvalues --- 0.01065 0.01281 0.01488 0.01630 0.01747 Eigenvalues --- 0.01836 0.01875 0.01966 0.02007 0.02033 Eigenvalues --- 0.02116 0.02155 0.02169 0.02184 0.02207 Eigenvalues --- 0.02223 0.02233 0.02267 0.02300 0.02417 Eigenvalues --- 0.02455 0.02519 0.02556 0.02660 0.02756 Eigenvalues --- 0.02864 0.03310 0.03692 0.03897 0.05507 Eigenvalues --- 0.05621 0.05752 0.06317 0.06711 0.06997 Eigenvalues --- 0.07346 0.07868 0.09122 0.09672 0.12409 Eigenvalues --- 0.12945 0.13837 0.15010 0.15774 0.15872 Eigenvalues --- 0.15926 0.15952 0.16002 0.16015 0.16084 Eigenvalues --- 0.16435 0.17385 0.19049 0.20575 0.20770 Eigenvalues --- 0.22017 0.22080 0.22596 0.22820 0.23714 Eigenvalues --- 0.23980 0.24235 0.24258 0.24486 0.24988 Eigenvalues --- 0.25152 0.25396 0.25739 0.26297 0.28288 Eigenvalues --- 0.28773 0.29484 0.30346 0.31620 0.32184 Eigenvalues --- 0.32971 0.33788 0.34314 0.34927 0.35072 Eigenvalues --- 0.35150 0.35360 0.35406 0.35415 0.35479 Eigenvalues --- 0.35535 0.35561 0.35673 0.35834 0.35950 Eigenvalues --- 0.36025 0.36165 0.36344 0.40408 0.41754 Eigenvalues --- 0.42763 0.43056 0.44443 0.46091 0.46395 Eigenvalues --- 0.46945 0.47167 0.48293 0.49220 0.50392 Eigenvalues --- 0.50829 0.51274 0.51486 0.52765 0.53468 Eigenvalues --- 0.55699 0.55886 0.57148 0.59999 0.61455 Eigenvalues --- 0.64738 0.66930 1.30935 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-1.84761051D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.12753 0.40545 0.46701 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001492 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.24083 -0.00000 0.00000 0.00000 0.00000 3.24083 R3 2.54101 -0.00000 -0.00000 0.00000 0.00000 2.54101 R4 2.55794 0.00000 -0.00000 0.00000 0.00000 2.55794 R5 1.85483 -0.00000 -0.00000 0.00000 -0.00000 1.85483 R6 2.60610 0.00000 0.00000 0.00000 0.00000 2.60610 R7 2.55824 -0.00000 -0.00000 0.00000 0.00000 2.55824 R8 2.49689 0.00000 0.00000 -0.00000 0.00000 2.49689 R9 2.56053 0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 0.00000 -0.00000 -0.00000 -0.00000 2.49263 R11 2.53144 -0.00000 -0.00000 -0.00000 -0.00000 2.53144 R12 2.74701 0.00000 0.00000 -0.00000 0.00000 2.74701 R13 2.45495 0.00000 -0.00000 -0.00000 -0.00000 2.45495 R14 2.60338 0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 -0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 -0.00000 0.00000 2.04069 R18 2.86524 -0.00000 -0.00000 -0.00000 -0.00000 2.86524 R19 2.05061 -0.00000 0.00000 -0.00000 0.00000 2.05061 R20 2.06492 0.00000 -0.00000 -0.00000 -0.00000 2.06492 R21 2.96306 0.00000 -0.00000 -0.00000 -0.00000 2.96306 R22 2.77293 0.00000 -0.00000 -0.00000 -0.00000 2.77293 R23 2.79377 0.00000 0.00000 -0.00000 -0.00000 2.79377 R24 2.77556 0.00000 0.00000 0.00000 0.00000 2.77556 R25 2.98648 -0.00000 0.00000 0.00000 0.00000 2.98648 R26 2.54024 0.00000 0.00000 -0.00000 0.00000 2.54024 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73281 -0.00000 -0.00000 -0.00000 -0.00000 2.73281 R29 2.54925 -0.00000 -0.00000 0.00000 -0.00000 2.54925 R30 2.05726 -0.00000 -0.00000 -0.00000 -0.00000 2.05726 R31 2.51985 -0.00000 -0.00000 0.00000 -0.00000 2.51985 R32 2.79168 0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 0.00000 0.00000 -0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 -0.00000 0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 0.00000 0.00000 0.00000 2.04781 R41 2.64280 0.00000 -0.00000 0.00000 -0.00000 2.64280 R42 2.04793 0.00000 -0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 -0.00000 0.00000 -0.00000 2.64082 R44 2.70927 0.00000 -0.00000 0.00000 -0.00000 2.70927 R45 2.61590 -0.00000 -0.00000 0.00000 -0.00000 2.61590 R46 2.04818 0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04566 0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 0.00000 0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 0.00000 0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 0.00000 0.00000 -0.00000 0.00000 1.79616 A5 1.90786 -0.00000 0.00000 0.00000 0.00000 1.90786 A6 2.09492 0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 -0.00000 -0.00000 0.00000 -0.00000 2.28028 A8 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A9 1.99789 0.00000 -0.00000 0.00000 -0.00000 1.99789 A10 2.15941 -0.00000 -0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92604 0.00000 -0.00000 0.00000 -0.00000 1.92604 A13 2.21201 -0.00000 -0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93105 -0.00000 -0.00000 -0.00000 -0.00000 1.93105 A16 1.88965 0.00000 -0.00000 0.00000 -0.00000 1.88965 A17 1.90190 0.00000 0.00000 0.00000 0.00000 1.90190 A18 1.96151 0.00000 -0.00000 0.00000 0.00000 1.96151 A19 1.87389 0.00000 0.00000 -0.00000 0.00000 1.87389 A20 1.90506 -0.00000 -0.00000 0.00000 -0.00000 1.90506 A21 1.97114 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 2.12019 A59 2.08866 0.00000 0.00000 -0.00000 0.00000 2.08866 A60 2.07433 0.00000 -0.00000 0.00000 -0.00000 2.07433 A61 2.10874 -0.00000 -0.00000 0.00000 -0.00000 2.10874 A62 2.10157 0.00000 0.00000 0.00000 0.00000 2.10157 A63 2.07288 0.00000 0.00000 -0.00000 0.00000 2.07288 A64 2.09030 0.00000 0.00000 -0.00000 0.00000 2.09030 A65 2.09876 -0.00000 -0.00000 0.00000 -0.00000 2.09876 A66 2.09412 0.00000 0.00000 -0.00000 0.00000 2.09412 A67 2.09399 0.00000 0.00000 -0.00000 -0.00000 2.09399 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09528 -0.00000 -0.00000 -0.00000 -0.00000 2.09528 A70 2.09018 -0.00000 0.00000 0.00000 0.00000 2.09018 A71 2.09368 0.00000 0.00000 -0.00000 0.00000 2.09368 A72 2.09932 -0.00000 -0.00000 0.00000 -0.00000 2.09932 A73 2.10883 -0.00000 -0.00000 -0.00000 -0.00000 2.10883 A74 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A75 2.09791 -0.00000 -0.00000 -0.00000 -0.00000 2.09791 A76 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 A77 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0.00000 0.00000 0.00000 0.00000 0.00010 D92 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D93 -3.14143 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D94 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D95 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D96 -3.14151 0.00000 -0.00000 0.00000 -0.00000 -3.14151 D97 -0.00023 0.00000 -0.00000 0.00000 -0.00000 -0.00023 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14121 0.00000 -0.00000 0.00000 -0.00000 3.14121 D100 -0.00026 -0.00000 -0.00000 0.00000 -0.00000 -0.00026 D101 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D104 0.00020 -0.00000 -0.00000 -0.00000 -0.00000 0.00020 D105 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D106 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 -0.00000 0.00000 -0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00005 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 0.000015 0.000004 NO Predicted change in Energy=-2.163827D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733028 5.276207 7.319080 2 9 0 -1.124216 7.878389 3.771817 3 9 0 3.834135 9.718475 3.960909 4 8 0 3.139153 5.677426 4.877611 5 1 0 3.376334 5.429708 3.957941 6 7 0 5.318600 7.406530 0.969538 7 7 0 4.495092 6.001978 2.519037 8 7 0 4.997053 7.113107 3.110122 9 7 0 2.016971 7.547544 8.471805 10 7 0 -0.448148 9.374187 15.437712 11 6 0 4.708251 6.228169 1.237132 12 6 0 5.478249 7.936436 2.169348 13 6 0 4.934064 7.260100 4.554954 14 6 0 3.530435 6.987307 5.059258 15 6 0 2.380811 8.044513 4.920498 16 6 0 1.044593 7.520259 4.566459 17 6 0 0.090855 8.347812 4.105464 18 6 0 0.283451 9.778345 4.193806 19 6 0 1.558918 10.217521 4.182586 20 6 0 2.589588 9.395871 4.384306 21 6 0 3.039593 7.615155 6.291356 22 6 0 2.290499 6.927909 7.363245 23 6 0 1.090037 5.482126 8.895559 24 6 0 1.333211 6.743669 9.357346 25 6 0 0.942608 7.293542 10.668628 26 6 0 0.246592 6.522452 11.606395 27 6 0 -0.113228 7.052140 12.832567 28 6 0 0.221096 8.374180 13.142837 29 6 0 0.916127 9.154758 12.215190 30 6 0 1.270820 8.614312 10.991126 31 6 0 -0.149289 8.927531 14.412508 32 1 0 4.413399 5.519014 0.476977 33 1 0 5.925073 8.892330 2.399075 34 1 0 0.837693 6.466674 4.694727 35 1 0 -0.579349 10.398569 4.430600 36 1 0 3.646643 8.420322 6.691221 37 1 0 0.580468 4.667276 9.387241 38 1 0 -0.020345 5.496218 11.383032 39 1 0 -0.652209 6.446700 13.551860 40 1 0 1.175068 10.179316 12.455942 41 1 0 1.809130 9.212576 10.267146 42 1 0 5.278731 8.256719 4.810828 43 1 0 5.595416 6.522625 5.016212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245786 0.000000 3 F 5.951950 5.292157 0.000000 4 O 2.845863 4.923752 4.201597 0.000000 5 H 3.744499 5.126951 4.313132 0.981535 0.000000 6 N 7.596795 7.041683 4.061653 4.797168 4.075632 7 N 5.585352 6.055329 4.040817 2.739849 1.910381 8 N 5.634127 6.204308 2.977274 2.938875 2.485832 9 N 2.562884 5.662721 5.325712 4.204149 5.167985 10 N 9.352174 11.780814 12.254529 11.749490 12.726771 11 C 6.837271 6.570048 4.512790 4.002308 3.132785 12 C 6.900959 6.794396 3.014707 4.231924 3.728377 13 C 4.671494 6.139898 2.757960 2.414678 2.476546 14 C 3.356387 4.910938 2.959372 1.379088 1.913834 15 C 3.719723 3.692192 2.415598 2.485965 2.958848 16 C 3.617545 2.337401 3.602832 2.807139 3.190253 17 C 4.739074 1.344647 3.988955 4.125445 4.396756 18 C 5.669027 2.401965 3.558818 5.043824 5.341554 19 C 5.855296 3.583222 2.339830 4.857228 5.126072 20 C 5.130130 4.058354 1.353602 3.791069 4.065859 21 C 2.869496 4.873877 3.238246 2.400704 3.214716 22 C 1.743802 5.045993 4.663256 2.909003 3.875531 23 C 1.714972 6.074350 7.058860 4.514524 5.441505 24 C 2.543193 6.206824 6.650235 4.946345 5.920677 25 C 3.989221 7.223560 7.696410 6.400979 7.377684 26 C 4.705708 8.068351 9.029866 7.372755 8.335960 27 C 6.079567 9.154341 10.069624 8.703399 9.673071 28 C 6.767535 9.480068 9.958363 9.170688 10.148289 29 C 6.299396 8.779674 8.773011 8.418655 9.386734 30 C 4.984025 7.641741 7.563975 7.034987 8.002536 31 C 8.197073 10.736642 11.212902 10.596759 11.574228 32 H 7.352395 6.862055 5.487148 4.584143 3.633261 33 H 7.406486 7.252929 2.737492 4.923423 4.573389 34 H 3.017625 2.587236 4.482340 2.439893 2.839516 35 H 6.318940 2.661237 4.490210 6.026298 6.368706 36 H 3.733844 5.619405 3.029020 3.327192 4.060500 37 H 2.444684 6.689557 8.096051 5.282427 6.154304 38 H 4.431527 8.051327 9.368691 7.234347 8.165404 39 H 6.775467 9.895542 11.082334 9.497832 10.454985 40 H 7.123142 9.273349 8.913394 9.030822 9.981000 41 H 4.918525 7.250784 6.642681 6.581287 7.521455 42 H 5.267522 6.497724 2.223949 3.351865 3.512623 43 H 4.666348 6.967071 3.798583 2.601308 2.690489 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197845 6.630634 6.149575 0.000000 10 N 15.698889 14.237260 13.664998 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830979 15.431861 12 C 1.321300 2.197955 1.339581 7.200878 14.602698 13 C 3.608950 2.433212 1.453655 4.892217 12.323636 14 C 4.483202 2.890356 2.442524 3.774906 11.368317 15 C 4.964646 3.795938 3.315072 3.604323 10.971911 16 C 5.587300 4.289879 4.231860 4.024673 11.128767 17 C 6.168417 5.236124 5.156160 4.838935 11.391392 18 C 6.432273 5.899468 5.522310 5.126680 11.274928 19 C 5.688635 5.399937 4.754823 5.073065 11.463742 20 C 4.802669 4.316096 3.553934 4.522373 11.463250 21 C 5.793026 4.353299 3.768813 2.409291 9.945569 22 C 7.090696 5.402215 5.044679 1.299104 8.870258 23 C 9.187268 7.247391 7.169111 2.303199 7.766203 24 C 9.310104 7.570341 7.251760 1.377652 6.860300 25 C 10.641167 8.983547 8.579167 2.458619 5.385855 26 C 11.817343 10.044935 9.752046 3.743088 4.826390 27 C 13.052272 11.344970 10.983834 4.878464 3.505831 28 C 13.232918 11.694422 11.182819 5.072183 2.591206 29 C 12.202573 10.805758 10.184526 4.219944 3.506286 30 C 10.875454 9.433796 8.845827 2.835791 4.827462 31 C 14.591940 13.098999 12.550733 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589241 16.196313 33 H 2.149183 3.226976 2.128954 7.345731 14.520888 34 H 5.902448 4.280904 4.497680 4.101865 11.203515 35 H 7.464386 6.980977 6.605618 5.585746 11.055455 36 H 6.046559 4.896465 4.044340 2.566720 9.704549 37 H 10.040475 8.017352 8.055466 3.346268 7.734421 38 H 11.857255 9.960691 9.809671 4.102906 5.626907 39 H 13.960181 12.182597 11.890675 5.843230 3.488302 40 H 12.521768 11.278953 10.552419 4.848543 3.489129 41 H 10.100679 8.806561 8.111327 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954267 12.123388 43 H 4.151324 2.778070 2.083239 5.079060 12.379973 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070895 3.611981 1.516217 0.000000 15 C 4.720515 4.144228 2.695928 1.567984 0.000000 16 C 5.116279 5.057337 3.898180 2.589653 1.478400 17 C 5.834429 5.739494 4.984159 3.819870 2.449524 18 C 6.397228 5.871710 5.300962 4.368273 2.816589 19 C 5.874430 4.961616 4.502956 3.884549 2.437619 20 C 4.942446 3.921779 3.176037 2.672440 1.468761 21 C 5.500303 4.800127 2.594259 1.467374 1.580378 22 C 6.623022 6.177009 3.871084 2.617122 2.687373 23 C 8.502915 8.397735 6.064536 4.789396 4.902350 24 C 8.808774 8.382800 6.024601 4.833292 4.740810 25 C 10.211181 9.655212 7.301360 6.185116 5.972721 26 C 11.292237 10.882437 8.499373 7.339259 7.181419 27 C 12.584899 12.072731 9.697282 8.585151 8.354991 28 C 12.902935 12.175662 9.859259 8.844173 8.507639 29 C 11.977600 11.100280 8.855099 7.920847 7.522665 30 C 10.613671 9.797231 7.528450 6.552867 6.197522 31 C 14.299398 13.510974 11.215711 10.236607 9.863031 32 H 1.080589 3.137188 4.464567 4.892116 5.500402 33 H 3.150956 1.079889 2.879946 4.054624 4.431496 34 H 5.195485 5.483840 4.174844 2.766731 2.218504 35 H 7.453133 6.918804 6.345328 5.377941 3.813677 36 H 5.973243 4.902679 2.750856 2.174935 2.208852 37 H 9.268185 9.315237 7.001966 5.728550 5.882071 38 H 11.217605 11.003689 8.618590 7.404154 7.350082 39 H 13.432602 13.013969 10.621318 9.482144 9.287229 40 H 12.407926 11.373737 9.223746 8.393307 7.924274 41 H 9.942472 8.981386 6.797538 5.919190 5.502530 42 H 4.148706 2.668296 1.085134 2.174779 2.907748 43 H 3.892970 3.180759 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344238 0.000000 18 C 2.411879 1.446141 0.000000 19 C 2.772565 2.378438 1.349006 0.000000 20 C 2.436824 2.723940 2.345388 1.333446 0.000000 21 C 2.638996 3.742989 4.083556 3.662188 2.647697 22 C 3.118521 4.179437 4.711536 4.633934 3.879996 23 C 4.785097 5.670585 6.419857 6.697457 6.157716 24 C 4.861994 5.630185 6.080576 6.236724 5.774408 25 C 6.107231 6.701649 6.966496 7.141305 6.828253 26 C 7.154937 7.721409 8.096214 8.395753 8.118174 27 C 8.359917 8.825120 9.067400 9.361510 9.174497 28 C 8.658036 9.038350 9.058738 9.245203 9.130470 29 C 7.822479 8.191453 8.070425 8.128061 8.011327 30 C 6.521079 6.991114 6.966594 7.000678 6.782334 31 C 10.017506 10.326127 10.263188 10.451475 10.406038 32 H 5.663718 6.312875 7.000941 6.629899 5.798579 33 H 5.513549 6.102980 5.986149 4.899016 3.914097 34 H 1.081342 2.108004 3.394889 3.853740 3.427200 35 H 3.307615 2.181855 1.088657 2.160202 3.324110 36 H 3.477844 4.397162 4.403677 3.725825 2.718625 37 H 5.620930 6.456255 7.292669 7.671442 7.171160 38 H 7.190027 7.817093 8.373403 8.753924 8.426222 39 H 9.207013 9.664407 9.977399 10.338832 10.161245 40 H 8.326557 8.617448 8.319775 8.282343 8.232008 41 H 5.995522 6.454968 6.287548 6.172065 5.937215 42 H 4.304651 5.236401 5.258221 4.251640 2.951454 43 H 4.680550 5.870347 6.284349 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365237 0.000000 25 C 4.864287 3.588322 2.539043 1.474583 0.000000 26 C 6.102826 4.727184 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447337 6.306966 5.211372 4.269111 2.794650 29 C 6.478526 5.512633 4.953627 3.762258 2.420057 30 C 5.120030 4.128586 3.772886 2.484439 1.398628 31 C 8.822947 7.722898 6.621439 5.702782 4.228332 32 H 6.331520 7.342504 9.050890 9.478833 10.911695 33 H 5.010691 6.458487 8.787000 8.609266 9.786041 34 H 2.952388 3.073170 4.322037 4.697050 6.031767 35 H 4.930167 5.374190 6.847929 6.425652 7.132359 36 H 1.084756 2.125568 4.475303 3.907858 4.939758 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307002 4.852672 2.724090 2.737088 2.160561 39 H 8.228584 6.869501 5.064282 4.650165 3.402000 40 H 6.932062 6.144216 5.894671 4.629252 3.402384 41 H 4.457880 3.726132 4.039133 2.673899 2.143534 42 H 2.759947 4.148506 6.475226 6.207034 7.351429 43 H 3.058079 4.073733 6.035761 6.087749 7.361573 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433682 2.452539 3.717616 32 H 11.926152 13.247695 13.643730 12.776353 11.401929 33 H 11.074123 12.194471 12.175067 11.023363 9.775618 34 H 6.937122 8.214101 8.682703 7.986821 6.666677 35 H 8.197469 9.055876 8.980086 8.023924 7.046077 36 H 6.270661 7.329712 7.304783 6.205590 4.916437 37 H 2.911666 4.247242 5.289120 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631908 9.740253 9.747608 8.640797 7.374775 43 H 8.487663 9.693524 9.917339 8.980488 7.666608 31 32 33 34 35 31 C 0.000000 32 H 15.054405 0.000000 33 H 13.461860 4.166399 0.000000 34 H 10.072994 5.610093 6.085661 0.000000 35 H 10.098880 8.023012 6.978779 4.187789 0.000000 36 H 8.618853 6.900893 4.882269 3.961431 5.184870 37 H 6.628396 9.737022 9.759628 5.032264 7.665585 38 H 4.579111 11.772877 11.295709 6.812594 8.525364 39 H 2.673605 14.052528 13.176735 8.981592 9.940823 40 H 2.673769 13.255217 11.196403 8.610110 8.217795 41 H 4.593547 10.782950 8.885386 6.287728 6.416906 42 H 11.050142 5.198661 2.576492 4.789630 6.248936 43 H 11.272780 4.796775 3.545925 4.768901 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634024 2.243057 0.000000 39 H 8.333287 4.693602 2.450813 0.000000 40 H 6.514196 6.336645 4.950915 4.297953 0.000000 41 H 4.097726 4.789947 4.289929 4.949505 2.475368 42 H 2.495267 7.476719 8.882254 10.717176 8.887306 43 H 3.194468 6.906368 8.551414 10.578084 9.394703 41 42 43 41 H 0.000000 42 H 6.536299 0.000000 43 H 7.010286 1.774698 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): 0.3202119 0.0637647 0.0616383 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 2859.4098007177 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000010 -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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3029. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2754 146. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3029. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2723 1766. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000001024 0.000000133 -0.000000503 2 9 0.000000644 0.000001923 -0.000000483 3 9 0.000001278 -0.000000121 0.000000703 4 8 -0.000000435 -0.000000011 -0.000000225 5 1 -0.000000398 0.000000069 -0.000000195 6 7 0.000000924 -0.000000183 0.000000491 7 7 0.000000043 -0.000000099 0.000000065 8 7 0.000000387 -0.000000405 0.000000400 9 7 -0.000000217 -0.000000231 -0.000000061 10 7 -0.000000609 -0.000000576 -0.000000024 11 6 0.000000404 0.000000065 0.000000133 12 6 0.000000869 -0.000000424 0.000000542 13 6 0.000000235 -0.000000648 0.000000375 14 6 0.000000024 -0.000000251 0.000000135 15 6 0.000000540 0.000000409 0.000000145 16 6 0.000000342 0.000000891 -0.000000167 17 6 0.000000694 0.000001357 -0.000000198 18 6 0.000001325 0.000001275 0.000000080 19 6 0.000001543 0.000000750 0.000000398 20 6 0.000001145 0.000000279 0.000000421 21 6 0.000000123 -0.000000219 0.000000153 22 6 -0.000000341 -0.000000134 -0.000000146 23 6 -0.000001171 0.000000041 -0.000000583 24 6 -0.000000758 -0.000000179 -0.000000285 25 6 -0.000000738 -0.000000217 -0.000000254 26 6 -0.000001213 -0.000000126 -0.000000491 27 6 -0.000001152 -0.000000177 -0.000000455 28 6 -0.000000660 -0.000000404 -0.000000153 29 6 -0.000000217 -0.000000532 0.000000136 30 6 -0.000000247 -0.000000387 0.000000075 31 6 -0.000000673 -0.000000523 -0.000000210 32 1 0.000000214 0.000000314 -0.000000024 33 1 0.000001245 -0.000000645 0.000000859 34 1 -0.000000101 0.000000930 -0.000000422 35 1 0.000001513 0.000001583 0.000000062 36 1 0.000000357 -0.000000565 0.000000395 37 1 -0.000001571 0.000000172 -0.000000809 38 1 -0.000001578 0.000000034 -0.000000759 39 1 -0.000001523 -0.000000129 -0.000000677 40 1 0.000000175 -0.000000676 0.000000339 41 1 0.000000124 -0.000000495 0.000000247 42 1 0.000000605 -0.000000846 0.000000623 43 1 -0.000000126 -0.000001021 0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001923 RMS 0.000000653 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 0.000000053 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 106 109 111 116 117 118 124 160 169 DE= -3.09D-11 DEPred=-2.16D-11 R= 1.43D+00 Trust test= 1.43D+00 RLast= 2.84D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00019 0.00154 0.00323 0.00360 0.00453 Eigenvalues --- 0.01038 0.01279 0.01426 0.01515 0.01728 Eigenvalues --- 0.01832 0.01880 0.01938 0.02014 0.02028 Eigenvalues --- 0.02116 0.02140 0.02169 0.02188 0.02201 Eigenvalues --- 0.02228 0.02233 0.02264 0.02299 0.02421 Eigenvalues --- 0.02449 0.02500 0.02536 0.02663 0.02802 Eigenvalues --- 0.02945 0.03326 0.03597 0.03802 0.04830 Eigenvalues --- 0.05540 0.05633 0.06057 0.06590 0.06993 Eigenvalues --- 0.07051 0.07841 0.08976 0.09664 0.12340 Eigenvalues --- 0.12482 0.12973 0.14924 0.15752 0.15854 Eigenvalues --- 0.15929 0.15957 0.16001 0.16011 0.16040 Eigenvalues --- 0.16364 0.17360 0.18232 0.20047 0.20607 Eigenvalues --- 0.21769 0.22087 0.22549 0.22692 0.23291 Eigenvalues --- 0.23675 0.23953 0.24235 0.24430 0.24735 Eigenvalues --- 0.24991 0.25326 0.25611 0.26213 0.28154 Eigenvalues --- 0.28733 0.29556 0.29851 0.31721 0.32014 Eigenvalues --- 0.32530 0.33137 0.34348 0.34883 0.35043 Eigenvalues --- 0.35116 0.35357 0.35364 0.35415 0.35478 Eigenvalues --- 0.35523 0.35567 0.35654 0.35784 0.35923 Eigenvalues --- 0.36015 0.36138 0.36302 0.40634 0.41754 Eigenvalues --- 0.42467 0.42776 0.43125 0.45802 0.46133 Eigenvalues --- 0.46829 0.46999 0.48227 0.49208 0.50088 Eigenvalues --- 0.50618 0.51089 0.51427 0.52460 0.53486 Eigenvalues --- 0.55077 0.55852 0.56904 0.59695 0.60321 Eigenvalues --- 0.64737 0.65959 1.28762 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-8.02748458D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.82742 0.17258 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006849 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 -0.00000 0.00000 0.00000 3.29531 R2 3.24083 -0.00000 -0.00000 -0.00000 -0.00000 3.24083 R3 2.54101 -0.00000 -0.00000 -0.00000 -0.00000 2.54101 R4 2.55794 -0.00000 -0.00000 0.00000 0.00000 2.55794 R5 1.85483 -0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60610 0.00000 -0.00000 -0.00000 -0.00000 2.60610 R7 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R8 2.49689 -0.00000 -0.00000 -0.00000 -0.00000 2.49689 R9 2.56053 0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53144 0.00000 0.00000 0.00000 0.00000 2.53144 R12 2.74701 0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60338 0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05061 0.00000 -0.00000 0.00000 0.00000 2.05061 R20 2.06492 -0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96306 -0.00000 0.00000 0.00000 0.00000 2.96306 R22 2.77293 -0.00000 0.00000 0.00000 0.00000 2.77294 R23 2.79377 0.00000 0.00000 0.00000 0.00000 2.79377 R24 2.77556 -0.00000 -0.00000 -0.00000 -0.00000 2.77555 R25 2.98648 0.00000 -0.00000 -0.00000 -0.00000 2.98648 R26 2.54024 0.00000 -0.00000 -0.00000 -0.00000 2.54024 R27 2.04344 0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73281 0.00000 0.00000 0.00000 0.00000 2.73281 R29 2.54925 0.00000 0.00000 -0.00000 -0.00000 2.54925 R30 2.05726 0.00000 0.00000 0.00000 0.00000 2.05726 R31 2.51985 -0.00000 0.00000 -0.00000 -0.00000 2.51985 R32 2.79168 -0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 0.00000 -0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 0.00000 -0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 -0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 -0.00000 -0.00000 -0.00000 2.04781 R41 2.64280 -0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 -0.00000 -0.00000 0.00000 0.00000 2.04793 R43 2.64082 -0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70927 -0.00000 0.00000 0.00000 0.00000 2.70927 R45 2.61590 -0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04566 0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 0.00000 0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79678 0.00000 0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 0.00000 -0.00000 -0.00000 -0.00000 1.79616 A5 1.90786 -0.00000 -0.00000 -0.00000 -0.00000 1.90786 A6 2.09492 0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A9 1.99789 0.00000 0.00000 0.00000 0.00000 1.99789 A10 2.15941 -0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12589 -0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92605 A13 2.21201 0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93105 0.00000 0.00000 0.00000 0.00000 1.93105 A16 1.88965 -0.00000 0.00000 0.00000 0.00000 1.88965 A17 1.90190 -0.00000 -0.00000 -0.00000 -0.00000 1.90190 A18 1.96151 -0.00000 -0.00000 -0.00000 -0.00000 1.96151 A19 1.87389 -0.00000 -0.00000 -0.00000 -0.00000 1.87388 A20 1.90506 0.00000 0.00000 0.00000 0.00000 1.90506 A21 1.97114 0.00000 0.00000 0.00000 0.00000 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-2.52081 0.00000 0.00000 0.00001 0.00001 -2.52080 D56 0.49078 -0.00000 -0.00000 0.00000 0.00000 0.49079 D57 1.19138 -0.00000 -0.00000 0.00001 0.00001 1.19139 D58 -2.08021 -0.00000 -0.00000 0.00000 0.00000 -2.08021 D59 -0.21488 -0.00000 0.00000 0.00001 0.00001 -0.21487 D60 -2.56671 -0.00000 -0.00000 -0.00000 -0.00000 -2.56671 D61 2.31336 0.00000 0.00000 0.00001 0.00001 2.31336 D62 -0.03848 -0.00000 0.00000 0.00000 0.00000 -0.03847 D63 3.13313 -0.00000 -0.00000 -0.00000 -0.00000 3.13313 D64 -0.20400 -0.00000 0.00000 0.00000 0.00000 -0.20400 D65 -0.02304 0.00000 0.00000 0.00000 0.00000 -0.02304 D66 2.92301 0.00000 0.00000 0.00001 0.00001 2.92301 D67 -2.84901 0.00000 -0.00000 -0.00001 -0.00001 -2.84901 D68 0.46869 -0.00000 -0.00000 -0.00000 -0.00000 0.46869 D69 0.48420 -0.00000 -0.00000 -0.00001 -0.00001 0.48419 D70 -2.48129 -0.00000 -0.00000 -0.00000 -0.00000 -2.48129 D71 -0.25702 0.00000 0.00000 0.00001 0.00001 -0.25701 D72 2.69608 0.00000 0.00000 0.00001 0.00001 2.69609 D73 2.76701 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0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D92 -3.14134 0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D93 -3.14144 0.00000 0.00000 0.00001 0.00001 -3.14143 D94 0.00009 0.00000 0.00000 0.00001 0.00001 0.00010 D95 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D96 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00022 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D100 -0.00026 -0.00000 0.00000 0.00000 0.00000 -0.00026 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D104 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D105 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00026 -0.00000 0.00000 0.00000 0.00000 -0.00025 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 0.00000 0.00000 3.14148 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000299 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-4.222746D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732927 5.276250 7.319043 2 9 0 -1.124225 7.878372 3.771697 3 9 0 3.834106 9.718486 3.960877 4 8 0 3.139133 5.677445 4.877620 5 1 0 3.376344 5.429711 3.957961 6 7 0 5.318695 7.406484 0.969583 7 7 0 4.495136 6.001966 2.519087 8 7 0 4.997077 7.113107 3.110165 9 7 0 2.016921 7.547567 8.471797 10 7 0 -0.447990 9.374117 15.437803 11 6 0 4.708336 6.228129 1.237184 12 6 0 5.478303 7.936416 2.169387 13 6 0 4.934040 7.260131 4.554991 14 6 0 3.530399 6.987330 5.059261 15 6 0 2.380773 8.044530 4.920464 16 6 0 1.044565 7.520263 4.566399 17 6 0 0.090834 8.347804 4.105369 18 6 0 0.283419 9.778342 4.193693 19 6 0 1.558883 10.217524 4.182508 20 6 0 2.589553 9.395882 4.384259 21 6 0 3.039526 7.615190 6.291341 22 6 0 2.290425 6.927944 7.363225 23 6 0 1.089964 5.482156 8.895535 24 6 0 1.333161 6.743690 9.357336 25 6 0 0.942594 7.293547 10.668636 26 6 0 0.246598 6.522447 11.606410 27 6 0 -0.113179 7.052117 12.832602 28 6 0 0.221167 8.374149 13.142885 29 6 0 0.916175 9.154737 12.215229 30 6 0 1.270826 8.614309 10.991145 31 6 0 -0.149172 8.927481 14.412579 32 1 0 4.413508 5.518958 0.477036 33 1 0 5.925121 8.892314 2.399109 34 1 0 0.837670 6.466678 4.694673 35 1 0 -0.579393 10.398562 4.430454 36 1 0 3.646563 8.420362 6.691216 37 1 0 0.580392 4.667306 9.387214 38 1 0 -0.020356 5.496220 11.383037 39 1 0 -0.652142 6.446671 13.551903 40 1 0 1.175130 10.179290 12.455990 41 1 0 1.809118 9.212579 10.267158 42 1 0 5.278686 8.256760 4.810854 43 1 0 5.595387 6.522674 5.016286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245763 0.000000 3 F 5.951949 5.292151 0.000000 4 O 2.845860 4.923756 4.201597 0.000000 5 H 3.744495 5.126963 4.313136 0.981536 0.000000 6 N 7.596793 7.041715 4.061674 4.797167 4.075630 7 N 5.585341 6.055341 4.040821 2.739841 1.910374 8 N 5.634126 6.204321 2.977282 2.938874 2.485831 9 N 2.562884 5.662788 5.325735 4.204144 5.167984 10 N 9.352175 11.781026 12.254582 11.749482 12.726769 11 C 6.837261 6.570071 4.512800 4.002302 3.132778 12 C 6.900962 6.794420 3.014729 4.231925 3.728377 13 C 4.671498 6.139899 2.757958 2.414680 2.476550 14 C 3.356384 4.910938 2.959375 1.379087 1.913836 15 C 3.719712 3.692193 2.415598 2.485968 2.958859 16 C 3.617525 2.337402 3.602829 2.807143 3.190266 17 C 4.739053 1.344646 3.988951 4.125448 4.396768 18 C 5.669014 2.401964 3.558815 5.043830 5.341567 19 C 5.855283 3.583221 2.339829 4.857231 5.126083 20 C 5.130120 4.058352 1.353602 3.791071 4.065867 21 C 2.869497 4.873879 3.238252 2.400706 3.214720 22 C 1.743803 5.046010 4.663266 2.909001 3.875531 23 C 1.714972 6.074389 7.058871 4.514519 5.441500 24 C 2.543193 6.206900 6.650256 4.946339 5.920674 25 C 3.989221 7.223678 7.696441 6.400972 7.377681 26 C 4.705709 8.068483 9.029898 7.372748 8.335955 27 C 6.079568 9.154502 10.069662 8.703391 9.673067 28 C 6.767535 9.480244 9.958406 9.170679 10.148285 29 C 6.299396 8.779839 8.773053 8.418647 9.386731 30 C 4.984025 7.641878 7.564012 7.034979 8.002533 31 C 8.197075 10.736839 11.212951 10.596751 11.574225 32 H 7.352379 6.862078 5.487156 4.584134 3.633251 33 H 7.406494 7.252956 2.737521 4.923426 4.573391 34 H 3.017603 2.587237 4.482336 2.439896 2.839526 35 H 6.318928 2.661232 4.490210 6.026304 6.368719 36 H 3.733847 5.619410 3.029034 3.327193 4.060504 37 H 2.444684 6.689596 8.096061 5.282422 6.154299 38 H 4.431528 8.051439 9.368717 7.234340 8.165400 39 H 6.775469 9.895709 11.082372 9.497825 10.454981 40 H 7.123143 9.273521 8.913441 9.030815 9.980998 41 H 4.918523 7.250905 6.642717 6.581279 7.521452 42 H 5.267529 6.497715 2.223941 3.351867 3.512625 43 H 4.666354 6.967073 3.798580 2.601312 2.690497 6 7 8 9 10 6 N 0.000000 7 N 2.247640 0.000000 8 N 2.184398 1.354973 0.000000 9 N 8.197855 6.630625 6.149568 0.000000 10 N 15.698905 14.237244 13.664977 7.611656 0.000000 11 C 1.353761 1.319045 2.091558 7.830981 15.431867 12 C 1.321299 2.197955 1.339581 7.200885 14.602699 13 C 3.608950 2.433212 1.453654 4.892196 12.323587 14 C 4.483208 2.890353 2.442527 3.774902 11.368310 15 C 4.964670 3.795946 3.315084 3.604348 10.971970 16 C 5.587327 4.289890 4.231873 4.024718 11.128878 17 C 6.168449 5.236136 5.156174 4.838996 11.391564 18 C 6.432309 5.899482 5.522326 5.126750 11.275122 19 C 5.688674 5.399952 4.754840 5.073113 11.463881 20 C 4.802701 4.316107 3.553948 4.522405 11.463332 21 C 5.793037 4.353297 3.768816 2.409291 9.945570 22 C 7.090703 5.402208 5.044678 1.299104 8.870259 23 C 9.187270 7.247378 7.169104 2.303199 7.766204 24 C 9.310111 7.570329 7.251751 1.377652 6.860301 25 C 10.641177 8.983534 8.579154 2.458619 5.385857 26 C 11.817350 10.044920 9.752031 3.743088 4.826390 27 C 13.052281 11.344954 10.983817 4.878465 3.505831 28 C 13.232930 11.694407 11.182800 5.072182 2.591207 29 C 12.202587 10.805743 10.184508 4.219943 3.506288 30 C 10.875467 9.433783 8.845813 2.835791 4.827464 31 C 14.591954 13.098984 12.550713 6.472172 1.157524 32 H 2.150516 2.099984 3.132927 8.589242 16.196326 33 H 2.149183 3.226975 2.128953 7.345741 14.520889 34 H 5.902467 4.280910 4.497689 4.101905 11.203615 35 H 7.464422 6.980990 6.605634 5.585828 11.055700 36 H 6.046574 4.896465 4.044345 2.566705 9.704525 37 H 10.040474 8.017338 8.055458 3.346267 7.734421 38 H 11.857259 9.960675 9.809657 4.102906 5.626907 39 H 13.960190 12.182580 11.890657 5.843231 3.488300 40 H 12.521786 11.278941 10.552403 4.848543 3.489131 41 H 10.100693 8.806550 8.111314 2.457390 5.644131 42 H 3.934454 3.309115 2.068717 4.954248 12.123339 43 H 4.151322 2.778073 2.083239 5.079014 12.379869 11 12 13 14 15 11 C 0.000000 12 C 2.092867 0.000000 13 C 3.481926 2.538639 0.000000 14 C 4.070895 3.611989 1.516218 0.000000 15 C 4.720531 4.144249 2.695928 1.567985 0.000000 16 C 5.116298 5.057359 3.898181 2.589653 1.478401 17 C 5.834452 5.739519 4.984159 3.819870 2.449526 18 C 6.397253 5.871739 5.300962 4.368276 2.816593 19 C 5.874458 4.961649 4.502955 3.884550 2.437619 20 C 4.942467 3.921808 3.176036 2.672442 1.468760 21 C 5.500306 4.800138 2.594256 1.467374 1.580377 22 C 6.623021 6.177017 3.871076 2.617119 2.687379 23 C 8.502908 8.397737 6.064524 4.789392 4.902361 24 C 8.808772 8.382804 6.024580 4.833287 4.740834 25 C 10.211181 9.655215 7.301330 6.185111 5.972756 26 C 11.292235 10.882438 8.499342 7.339253 7.181456 27 C 12.584899 12.072730 9.697244 8.585144 8.355035 28 C 12.902938 12.175662 9.859216 8.844166 8.507688 29 C 11.977604 11.100282 8.855057 7.920840 7.522712 30 C 10.613674 9.797235 7.528414 6.552861 6.197563 31 C 14.299402 13.510974 11.215665 10.236600 9.863086 32 H 1.080589 3.137187 4.464566 4.892114 5.500416 33 H 3.150955 1.079889 2.879946 4.054635 4.431520 34 H 5.195497 5.483856 4.174845 2.766730 2.218506 35 H 7.453158 6.918834 6.345330 5.377946 3.813681 36 H 5.973249 4.902694 2.750853 2.174938 2.208853 37 H 9.268176 9.315237 7.001955 5.728545 5.882080 38 H 11.217600 11.003688 8.618564 7.404149 7.350112 39 H 13.432602 13.013968 10.621280 9.482138 9.287274 40 H 12.407933 11.373741 9.223702 8.393301 7.924324 41 H 9.942476 8.981392 6.797503 5.919183 5.502568 42 H 4.148706 2.668298 1.085134 2.174780 2.907740 43 H 3.892971 3.180756 1.092710 2.117056 3.557944 16 17 18 19 20 16 C 0.000000 17 C 1.344238 0.000000 18 C 2.411882 1.446142 0.000000 19 C 2.772564 2.378438 1.349005 0.000000 20 C 2.436823 2.723938 2.345388 1.333446 0.000000 21 C 2.638996 3.742991 4.083562 3.662188 2.647697 22 C 3.118532 4.179453 4.711557 4.633946 3.880004 23 C 4.785119 5.670617 6.419895 6.697479 6.157729 24 C 4.862039 5.630250 6.080648 6.236771 5.774438 25 C 6.107298 6.701748 6.966607 7.141381 6.828300 26 C 7.155008 7.721516 8.096331 8.395833 8.118222 27 C 8.360003 8.825250 9.067544 9.361609 9.174557 28 C 8.658130 9.038494 9.058900 9.245316 9.130538 29 C 7.822569 8.191591 8.070582 8.128173 8.011394 30 C 6.521157 6.991232 6.966728 7.000773 6.782392 31 C 10.017610 10.326287 10.263368 10.451603 10.406114 32 H 5.663735 6.312897 7.000966 6.629926 5.798598 33 H 5.513574 6.103009 5.986183 4.899054 3.914131 34 H 1.081342 2.108003 3.394892 3.853739 3.427198 35 H 3.307616 2.181855 1.088657 2.160204 3.324112 36 H 3.477846 4.397167 4.403688 3.725830 2.718632 37 H 5.620949 6.456285 7.292705 7.671462 7.171173 38 H 7.190087 7.817183 8.373501 8.753989 8.426261 39 H 9.207100 9.664540 9.977545 10.338933 10.161306 40 H 8.326650 8.617593 8.319943 8.282465 8.232081 41 H 5.995592 6.455074 6.287672 6.172155 5.937270 42 H 4.304645 5.236392 5.258212 4.251629 2.951444 43 H 4.680552 5.870347 6.284349 5.535383 4.205927 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365237 0.000000 25 C 4.864287 3.588322 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023626 2.507569 1.399437 27 C 7.283179 5.975518 4.405999 3.776838 2.419854 28 C 7.447337 6.306965 5.211373 4.269112 2.794650 29 C 6.478524 5.512633 4.953627 3.762258 2.420058 30 C 5.120029 4.128585 3.772886 2.484438 1.398628 31 C 8.822947 7.722899 6.621441 5.702783 4.228333 32 H 6.331521 7.342501 9.050880 9.478830 10.911696 33 H 5.010706 6.458499 8.787006 8.609274 9.786047 34 H 2.952389 3.073180 4.322058 4.697092 6.031829 35 H 4.930176 5.374215 6.847974 6.425739 7.132495 36 H 1.084756 2.125564 4.475297 3.907845 4.939740 37 H 4.931712 3.482991 1.079533 2.208828 2.944550 38 H 6.307002 4.852673 2.724091 2.737089 2.160561 39 H 8.228585 6.869502 5.064285 4.650166 3.402001 40 H 6.932061 6.144216 5.894672 4.629253 3.402385 41 H 4.457877 3.726129 4.039131 2.673897 2.143533 42 H 2.759944 4.148500 6.475218 6.207016 7.351400 43 H 3.058069 4.073714 6.035735 6.087704 7.361507 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421101 1.397462 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716908 2.452470 1.433683 2.452541 3.717618 32 H 11.926151 13.247697 13.643737 12.776361 11.401935 33 H 11.074127 12.194473 12.175069 11.023367 9.775624 34 H 6.937189 8.214180 8.682788 7.986901 6.666746 35 H 8.197614 9.056056 8.980290 8.024123 7.046243 36 H 6.270644 7.329692 7.304760 6.205566 4.916414 37 H 2.911666 4.247242 5.289121 5.314834 4.316031 38 H 1.083652 2.128537 3.381992 3.867089 3.397529 39 H 2.144392 1.083716 2.155258 3.402931 3.867033 40 H 3.867358 3.403056 2.154160 1.083851 2.145716 41 H 3.387015 3.865789 3.390334 2.143753 1.082517 42 H 8.631879 9.740216 9.747565 8.640754 7.374739 43 H 8.487596 9.693443 9.917249 8.980399 7.666531 31 32 33 34 35 31 C 0.000000 32 H 15.054415 0.000000 33 H 13.461862 4.166398 0.000000 34 H 10.073088 5.610102 6.085679 0.000000 35 H 10.099108 8.023036 6.978815 4.187790 0.000000 36 H 8.618829 6.900897 4.882289 3.961433 5.184885 37 H 6.628397 9.737010 9.759633 5.032283 7.665629 38 H 4.579112 11.772872 11.295712 6.812651 8.525485 39 H 2.673604 14.052530 13.176736 8.981674 9.941005 40 H 2.673770 13.255230 11.196409 8.610192 8.218008 41 H 4.593549 10.782957 8.885395 6.287788 6.417060 42 H 11.050096 5.198661 2.576494 4.789626 6.248929 43 H 11.272683 4.796777 3.545917 4.768904 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545741 0.000000 38 H 6.634010 2.243058 0.000000 39 H 8.333268 4.693604 2.450814 0.000000 40 H 6.514171 6.336645 4.950915 4.297953 0.000000 41 H 4.097703 4.789945 4.289928 4.949505 2.475370 42 H 2.495266 7.476712 8.882231 10.717140 8.887260 43 H 3.194452 6.906344 8.551357 10.578003 9.394610 41 42 43 41 H 0.000000 42 H 6.536263 0.000000 43 H 7.010212 1.774699 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): 0.3202077 0.0637643 0.0616381 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 2859.4065068542 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000084 0.000045 -0.000033 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 3.62D-15 for 1676 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3207 1094. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000000665 0.000000119 -0.000000239 2 9 0.000000161 0.000001495 -0.000000662 3 9 0.000001016 -0.000000191 0.000000895 4 8 -0.000000939 -0.000000388 -0.000000134 5 1 -0.000000374 0.000000735 0.000000078 6 7 0.000000313 -0.000000271 0.000000131 7 7 0.000000090 0.000000036 -0.000000426 8 7 0.000000192 0.000000017 -0.000000438 9 7 -0.000000578 -0.000000186 -0.000000166 10 7 -0.000000856 -0.000000364 -0.000000049 11 6 0.000000320 -0.000000701 0.000000071 12 6 0.000001259 -0.000000252 0.000002258 13 6 0.000000139 -0.000001293 0.000000886 14 6 0.000001419 0.000001621 -0.000000440 15 6 -0.000000813 -0.000001267 0.000000095 16 6 0.000000818 0.000001134 -0.000000147 17 6 0.000001195 0.000002638 -0.000000347 18 6 0.000001179 0.000000178 0.000000925 19 6 0.000001249 0.000000751 -0.000000116 20 6 0.000001984 0.000000997 0.000000010 21 6 -0.000000082 -0.000001055 0.000000788 22 6 -0.000000143 0.000000064 -0.000000510 23 6 -0.000001780 0.000000344 -0.000000575 24 6 -0.000000142 -0.000000447 -0.000000141 25 6 -0.000000768 -0.000000136 -0.000000229 26 6 -0.000001101 -0.000000244 -0.000000292 27 6 -0.000001195 0.000000455 -0.000000392 28 6 -0.000000864 -0.000000335 -0.000000061 29 6 -0.000000451 -0.000000672 0.000000574 30 6 -0.000000449 -0.000000312 0.000000018 31 6 -0.000000137 -0.000001058 -0.000000817 32 1 0.000000264 0.000000320 -0.000000126 33 1 0.000001243 -0.000000492 0.000000761 34 1 -0.000000161 0.000000868 -0.000000333 35 1 0.000001739 0.000001787 0.000000088 36 1 0.000000553 -0.000000474 -0.000000027 37 1 -0.000001677 0.000000060 -0.000000863 38 1 -0.000001507 -0.000000104 -0.000000743 39 1 -0.000001528 -0.000000216 -0.000000813 40 1 0.000000224 -0.000000717 0.000000207 41 1 0.000000253 -0.000000427 0.000000338 42 1 0.000000550 -0.000001038 0.000000615 43 1 0.000000051 -0.000000979 0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002638 RMS 0.000000800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001057 RMS 0.000000246 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 106 107 109 111 116 117 118 124 160 170 DE= 1.36D-10 DEPred=-4.22D-11 R=-3.22D+00 Trust test=-3.22D+00 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00033 0.00236 0.00297 0.00320 0.00724 Eigenvalues --- 0.00926 0.01343 0.01469 0.01662 0.01826 Eigenvalues --- 0.01861 0.01893 0.01942 0.02008 0.02038 Eigenvalues --- 0.02111 0.02153 0.02170 0.02184 0.02207 Eigenvalues --- 0.02229 0.02233 0.02282 0.02301 0.02418 Eigenvalues --- 0.02443 0.02496 0.02573 0.02726 0.02804 Eigenvalues --- 0.02991 0.03425 0.03585 0.04001 0.04997 Eigenvalues --- 0.05619 0.05622 0.06029 0.06704 0.06956 Eigenvalues --- 0.07228 0.07736 0.09055 0.09622 0.12309 Eigenvalues --- 0.12958 0.13794 0.15058 0.15752 0.15842 Eigenvalues --- 0.15925 0.15959 0.16002 0.16013 0.16051 Eigenvalues --- 0.16369 0.17482 0.19373 0.20105 0.20740 Eigenvalues --- 0.21845 0.22092 0.22504 0.22665 0.23648 Eigenvalues --- 0.23727 0.24156 0.24240 0.24411 0.24873 Eigenvalues --- 0.24996 0.25412 0.25672 0.26266 0.28161 Eigenvalues --- 0.28751 0.29584 0.29986 0.31760 0.31964 Eigenvalues --- 0.32681 0.33176 0.34349 0.34926 0.35009 Eigenvalues --- 0.35163 0.35336 0.35370 0.35429 0.35480 Eigenvalues --- 0.35519 0.35578 0.35674 0.35795 0.35946 Eigenvalues --- 0.36020 0.36152 0.36307 0.40759 0.41808 Eigenvalues --- 0.42753 0.43018 0.43482 0.45973 0.46259 Eigenvalues --- 0.46960 0.47048 0.48214 0.49240 0.50132 Eigenvalues --- 0.50756 0.51080 0.51422 0.52598 0.53484 Eigenvalues --- 0.55211 0.55873 0.56928 0.59737 0.60745 Eigenvalues --- 0.64703 0.66074 1.22961 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-7.07508304D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53897 0.46103 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004203 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 -0.00000 -0.00000 -0.00000 3.29531 R2 3.24083 0.00000 0.00000 0.00000 0.00000 3.24083 R3 2.54101 0.00000 0.00000 0.00000 0.00000 2.54101 R4 2.55794 -0.00000 -0.00000 -0.00000 -0.00000 2.55794 R5 1.85483 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60610 -0.00000 0.00000 0.00000 0.00000 2.60610 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 -0.00000 -0.00000 2.49263 R11 2.53144 -0.00000 -0.00000 -0.00000 -0.00000 2.53144 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 0.00000 -0.00000 0.00000 0.00000 2.45495 R14 2.60338 0.00000 -0.00000 0.00000 -0.00000 2.60338 R15 2.18740 0.00000 0.00000 -0.00000 0.00000 2.18740 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 -0.00000 -0.00000 -0.00000 2.86524 R19 2.05061 -0.00000 -0.00000 -0.00000 -0.00000 2.05061 R20 2.06492 0.00000 -0.00000 -0.00000 -0.00000 2.06492 R21 2.96306 -0.00000 -0.00000 -0.00000 -0.00000 2.96306 R22 2.77294 -0.00000 -0.00000 -0.00000 -0.00000 2.77293 R23 2.79377 -0.00000 -0.00000 -0.00000 -0.00000 2.79377 R24 2.77555 0.00000 0.00000 0.00000 0.00000 2.77556 R25 2.98648 -0.00000 0.00000 0.00000 0.00000 2.98648 R26 2.54024 0.00000 0.00000 0.00000 0.00000 2.54024 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73281 -0.00000 -0.00000 -0.00000 -0.00000 2.73281 R29 2.54925 -0.00000 0.00000 0.00000 0.00000 2.54925 R30 2.05726 -0.00000 -0.00000 0.00000 0.00000 2.05726 R31 2.51985 0.00000 0.00000 0.00000 0.00000 2.51985 R32 2.79168 -0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 0.00000 0.00000 -0.00000 0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R41 2.64280 -0.00000 -0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 -0.00000 -0.00000 -0.00000 2.64082 R44 2.70927 -0.00000 -0.00000 -0.00000 -0.00000 2.70927 R45 2.61590 -0.00000 -0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79616 0.00000 0.00000 -0.00000 0.00000 1.79616 A5 1.90786 0.00000 0.00000 0.00000 0.00000 1.90786 A6 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28028 -0.00000 -0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A9 1.99789 -0.00000 -0.00000 -0.00000 -0.00000 1.99789 A10 2.15941 0.00000 -0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92605 -0.00000 -0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 0.00000 -0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93105 -0.00000 -0.00000 -0.00000 -0.00000 1.93105 A16 1.88965 -0.00000 -0.00000 -0.00000 -0.00000 1.88965 A17 1.90190 0.00000 0.00000 0.00000 0.00000 1.90190 A18 1.96151 -0.00000 0.00000 -0.00000 -0.00000 1.96151 A19 1.87388 0.00000 0.00000 0.00000 0.00000 1.87389 A20 1.90506 -0.00000 -0.00000 -0.00000 -0.00000 1.90506 A21 1.97114 0.00000 -0.00000 -0.00000 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-0.00000 3.04230 D55 -2.52080 -0.00000 -0.00000 -0.00001 -0.00001 -2.52081 D56 0.49079 0.00000 -0.00000 -0.00000 -0.00001 0.49078 D57 1.19139 -0.00000 -0.00000 -0.00001 -0.00001 1.19138 D58 -2.08021 0.00000 -0.00000 -0.00000 -0.00000 -2.08021 D59 -0.21487 -0.00000 -0.00000 -0.00000 -0.00000 -0.21487 D60 -2.56671 -0.00000 0.00000 -0.00000 -0.00000 -2.56671 D61 2.31336 -0.00000 -0.00000 -0.00000 -0.00001 2.31336 D62 -0.03847 -0.00000 -0.00000 -0.00000 -0.00000 -0.03848 D63 3.13313 0.00000 0.00000 -0.00000 -0.00000 3.13313 D64 -0.20400 -0.00000 -0.00000 -0.00000 -0.00000 -0.20400 D65 -0.02304 -0.00000 -0.00000 -0.00000 -0.00000 -0.02304 D66 2.92301 -0.00000 -0.00000 -0.00000 -0.00001 2.92301 D67 -2.84901 0.00000 0.00000 0.00000 0.00001 -2.84901 D68 0.46869 -0.00000 0.00000 -0.00000 0.00000 0.46869 D69 0.48419 0.00000 0.00000 0.00000 0.00001 0.48420 D70 -2.48129 0.00000 0.00000 -0.00000 0.00000 -2.48129 D71 -0.25701 -0.00000 -0.00001 -0.00001 -0.00001 -0.25702 D72 2.69609 0.00000 -0.00000 -0.00000 -0.00001 2.69608 D73 2.76699 0.00000 0.00001 0.00001 0.00002 2.76701 D74 -0.24010 0.00000 0.00001 0.00001 0.00001 -0.24008 D75 -0.09117 0.00000 0.00002 0.00000 0.00002 -0.09115 D76 3.02331 0.00000 0.00003 0.00001 0.00003 3.02334 D77 1.24781 0.00000 0.00002 0.00000 0.00002 1.24783 D78 -1.92089 0.00000 0.00002 0.00001 0.00003 -1.92086 D79 -2.68776 -0.00000 0.00001 -0.00000 0.00001 -2.68775 D80 0.42672 0.00000 0.00002 0.00000 0.00002 0.42674 D81 0.00534 0.00000 0.00000 0.00000 0.00001 0.00534 D82 -3.13557 -0.00000 -0.00000 -0.00000 -0.00000 -3.13557 D83 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D84 -0.00093 -0.00000 -0.00000 -0.00000 -0.00001 -0.00094 D85 3.14118 -0.00000 -0.00001 -0.00001 -0.00001 3.14117 D86 -0.00043 -0.00000 -0.00001 -0.00001 -0.00001 -0.00044 D87 -0.00113 0.00000 -0.00000 -0.00000 -0.00000 -0.00114 D88 3.14045 0.00000 -0.00000 -0.00000 -0.00000 3.14044 D89 -3.14152 0.00000 0.00000 0.00000 0.00001 -3.14151 D90 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D91 0.00009 0.00000 0.00000 0.00000 0.00000 0.00010 D92 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D93 -3.14143 -0.00000 -0.00000 -0.00000 -0.00000 -3.14143 D94 0.00010 -0.00000 -0.00000 -0.00000 -0.00001 0.00010 D95 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D96 -3.14151 -0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 D100 -0.00026 0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D101 0.00012 0.00000 -0.00000 0.00000 0.00000 0.00012 D102 -3.14127 -0.00000 -0.00000 0.00000 0.00000 -3.14127 D103 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D104 0.00020 -0.00000 -0.00000 0.00000 -0.00000 0.00020 D105 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00025 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-8.122540D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732985 5.276224 7.319066 2 9 0 -1.124218 7.878371 3.771766 3 9 0 3.834124 9.718479 3.960904 4 8 0 3.139149 5.677432 4.877616 5 1 0 3.376338 5.429710 3.957950 6 7 0 5.318633 7.406522 0.969556 7 7 0 4.495111 6.001976 2.519054 8 7 0 4.997061 7.113110 3.110138 9 7 0 2.016954 7.547552 8.471803 10 7 0 -0.448083 9.374163 15.437747 11 6 0 4.708285 6.228160 1.237150 12 6 0 5.478265 7.936436 2.169365 13 6 0 4.934057 7.260111 4.554968 14 6 0 3.530423 6.987315 5.059260 15 6 0 2.380796 8.044515 4.920485 16 6 0 1.044584 7.520254 4.566435 17 6 0 0.090848 8.347801 4.105424 18 6 0 0.283437 9.778335 4.193760 19 6 0 1.558902 10.217517 4.182553 20 6 0 2.589573 9.395872 4.384288 21 6 0 3.039568 7.615166 6.291352 22 6 0 2.290471 6.927922 7.363238 23 6 0 1.090002 5.482141 8.895549 24 6 0 1.333191 6.743678 9.357342 25 6 0 0.942602 7.293545 10.668632 26 6 0 0.246588 6.522454 11.606399 27 6 0 -0.113216 7.052136 12.832578 28 6 0 0.221125 8.374170 13.142857 29 6 0 0.916155 9.154748 12.215210 30 6 0 1.270830 8.614310 10.991137 31 6 0 -0.149240 8.927513 14.412536 32 1 0 4.413445 5.519000 0.476996 33 1 0 5.925084 8.892333 2.399092 34 1 0 0.837687 6.466669 4.694706 35 1 0 -0.579369 10.398557 4.430539 36 1 0 3.646612 8.420338 6.691218 37 1 0 0.580428 4.667292 9.387227 38 1 0 -0.020362 5.496225 11.383029 39 1 0 -0.652195 6.446696 13.551871 40 1 0 1.175109 10.179302 12.455967 41 1 0 1.809140 9.212573 10.267157 42 1 0 5.278716 8.256732 4.810840 43 1 0 5.595407 6.522641 5.016238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245770 0.000000 3 F 5.951946 5.292156 0.000000 4 O 2.845864 4.923752 4.201596 0.000000 5 H 3.744499 5.126949 4.313132 0.981535 0.000000 6 N 7.596796 7.041686 4.061659 4.797170 4.075634 7 N 5.585353 6.055328 4.040820 2.739850 1.910383 8 N 5.634129 6.204307 2.977275 2.938876 2.485832 9 N 2.562884 5.662751 5.325715 4.204147 5.167984 10 N 9.352174 11.780903 12.254541 11.749486 12.726770 11 C 6.837272 6.570050 4.512795 4.002310 3.132787 12 C 6.900961 6.794397 3.014712 4.231925 3.728378 13 C 4.671499 6.139897 2.757959 2.414678 2.476547 14 C 3.356387 4.910937 2.959371 1.379088 1.913834 15 C 3.719716 3.692192 2.415597 2.485965 2.958848 16 C 3.617532 2.337402 3.602832 2.807139 3.190252 17 C 4.739060 1.344647 3.988955 4.125444 4.396754 18 C 5.669015 2.401965 3.558817 5.043824 5.341553 19 C 5.855288 3.583222 2.339829 4.857228 5.126072 20 C 5.130123 4.058353 1.353601 3.791069 4.065859 21 C 2.869496 4.873879 3.238245 2.400704 3.214716 22 C 1.743802 5.046001 4.663255 2.909003 3.875530 23 C 1.714972 6.074359 7.058859 4.514524 5.441504 24 C 2.543192 6.206854 6.650237 4.946343 5.920676 25 C 3.989221 7.223609 7.696416 6.400977 7.377683 26 C 4.705708 8.068400 9.029871 7.372753 8.335958 27 C 6.079567 9.154403 10.069631 8.703396 9.673070 28 C 6.767535 9.480142 9.958372 9.170685 10.148287 29 C 6.299396 8.779749 8.773021 8.418653 9.386733 30 C 4.984025 7.641804 7.563983 7.034984 8.002535 31 C 8.197073 10.736725 11.212914 10.596756 11.574226 32 H 7.352395 6.862058 5.487153 4.584145 3.633263 33 H 7.406488 7.252930 2.737496 4.923424 4.573390 34 H 3.017612 2.587236 4.482340 2.439893 2.839515 35 H 6.318929 2.661236 4.490209 6.026299 6.368705 36 H 3.733847 5.619407 3.029017 3.327192 4.060500 37 H 2.444684 6.689563 8.096049 5.282427 6.154304 38 H 4.431526 8.051363 9.368694 7.234345 8.165403 39 H 6.775467 9.895603 11.082341 9.497829 10.454983 40 H 7.123142 9.273432 8.913407 9.030819 9.980999 41 H 4.918525 7.250847 6.642690 6.581285 7.521454 42 H 5.267526 6.497722 2.223947 3.351865 3.512623 43 H 4.666356 6.967071 3.798582 2.601308 2.690491 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197847 6.630633 6.149571 0.000000 10 N 15.698891 14.237256 13.664988 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830981 15.431864 12 C 1.321300 2.197955 1.339581 7.200877 14.602692 13 C 3.608950 2.433212 1.453655 4.892209 12.323617 14 C 4.483203 2.890357 2.442525 3.774905 11.368313 15 C 4.964651 3.795940 3.315073 3.604333 10.971934 16 C 5.587304 4.289881 4.231861 4.024692 11.128812 17 C 6.168421 5.236125 5.156160 4.838961 11.391462 18 C 6.432276 5.899468 5.522310 5.126708 11.275005 19 C 5.688639 5.399938 4.754824 5.073085 11.463797 20 C 4.802674 4.316098 3.553936 4.522384 11.463280 21 C 5.793028 4.353300 3.768814 2.409291 9.945569 22 C 7.090698 5.402216 5.044679 1.299104 8.870258 23 C 9.187270 7.247392 7.169111 2.303199 7.766203 24 C 9.310106 7.570340 7.251757 1.377652 6.860300 25 C 10.641169 8.983546 8.579162 2.458619 5.385855 26 C 11.817345 10.044933 9.752041 3.743088 4.826390 27 C 13.052274 11.344968 10.983828 4.878464 3.505832 28 C 13.232920 11.694419 11.182811 5.072183 2.591206 29 C 12.202575 10.805755 10.184518 4.219944 3.506285 30 C 10.875456 9.433794 8.845820 2.835792 4.827461 31 C 14.591942 13.098995 12.550724 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589245 16.196321 33 H 2.149183 3.226976 2.128954 7.345729 14.520880 34 H 5.902452 4.280906 4.497681 4.101883 11.203556 35 H 7.464388 6.980977 6.605618 5.585780 11.055554 36 H 6.046560 4.896466 4.044340 2.566715 9.704539 37 H 10.040476 8.017352 8.055466 3.346268 7.734421 38 H 11.857256 9.960690 9.809667 4.102906 5.626907 39 H 13.960183 12.182594 11.890668 5.843230 3.488303 40 H 12.521771 11.278950 10.552410 4.848543 3.489128 41 H 10.100681 8.806559 8.111320 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954259 12.123367 43 H 4.151323 2.778070 2.083239 5.079046 12.379936 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070897 3.611982 1.516217 0.000000 15 C 4.720519 4.144231 2.695929 1.567984 0.000000 16 C 5.116283 5.057339 3.898180 2.589653 1.478400 17 C 5.834432 5.739496 4.984158 3.819870 2.449525 18 C 6.397231 5.871712 5.300961 4.368273 2.816590 19 C 5.874434 4.961619 4.502956 3.884549 2.437620 20 C 4.942451 3.921783 3.176037 2.672440 1.468761 21 C 5.500305 4.800128 2.594259 1.467374 1.580378 22 C 6.623024 6.177010 3.871082 2.617121 2.687375 23 C 8.502916 8.397736 6.064534 4.789396 4.902351 24 C 8.808776 8.382799 6.024594 4.833291 4.740818 25 C 10.211183 9.655210 7.301350 6.185115 5.972734 26 C 11.292239 10.882435 8.499363 7.339257 7.181432 27 C 12.584902 12.072728 9.697269 8.585148 8.355006 28 C 12.902938 12.175658 9.859243 8.844170 8.507658 29 C 11.977602 11.100276 8.855082 7.920844 7.522686 30 C 10.613673 9.797228 7.528436 6.552865 6.197540 31 C 14.299400 13.510969 11.215694 10.236604 9.863053 32 H 1.080589 3.137188 4.464567 4.892118 5.500407 33 H 3.150956 1.079889 2.879945 4.054625 4.431499 34 H 5.195489 5.483842 4.174844 2.766732 2.218505 35 H 7.453135 6.918806 6.345328 5.377942 3.813678 36 H 5.973244 4.902680 2.750855 2.174935 2.208852 37 H 9.268186 9.315238 7.001966 5.728550 5.882071 38 H 11.217606 11.003687 8.618583 7.404153 7.350090 39 H 13.432605 13.013966 10.621305 9.482142 9.287244 40 H 12.407929 11.373732 9.223728 8.393305 7.924298 41 H 9.942474 8.981383 6.797523 5.919188 5.502550 42 H 4.148706 2.668296 1.085134 2.174779 2.907748 43 H 3.892969 3.180758 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446141 0.000000 19 C 2.772565 2.378439 1.349006 0.000000 20 C 2.436824 2.723939 2.345387 1.333447 0.000000 21 C 2.638997 3.742991 4.083558 3.662190 2.647697 22 C 3.118525 4.179444 4.711543 4.633939 3.879998 23 C 4.785101 5.670592 6.419864 6.697461 6.157717 24 C 4.862011 5.630210 6.080601 6.236742 5.774417 25 C 6.107258 6.701689 6.966538 7.141334 6.828269 26 C 7.154962 7.721448 8.096255 8.395781 8.118189 27 C 8.359949 8.825169 9.067452 9.361546 9.174517 28 C 8.658075 9.038410 9.058802 9.245249 9.130495 29 C 7.822520 8.191515 8.070493 8.128110 8.011354 30 C 6.521115 6.991168 6.966652 7.000720 6.782357 31 C 10.017549 10.326193 10.263260 10.451527 10.406066 32 H 5.663723 6.312880 7.000945 6.629904 5.798584 33 H 5.513552 6.102982 5.986151 4.899019 3.914101 34 H 1.081342 2.108004 3.394890 3.853740 3.427200 35 H 3.307615 2.181855 1.088657 2.160202 3.324110 36 H 3.477845 4.397164 4.403680 3.725827 2.718625 37 H 5.620932 6.456259 7.292673 7.671444 7.171160 38 H 7.190046 7.817121 8.373432 8.753944 8.426232 39 H 9.207043 9.664454 9.977449 10.338867 10.161264 40 H 8.326601 8.617516 8.319852 8.282400 8.232039 41 H 5.995559 6.455022 6.287608 6.172110 5.937240 42 H 4.304650 5.236400 5.258220 4.251640 2.951454 43 H 4.680550 5.870346 6.284349 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365237 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776837 2.419854 28 C 7.447337 6.306966 5.211372 4.269111 2.794649 29 C 6.478525 5.512634 4.953627 3.762258 2.420057 30 C 5.120030 4.128586 3.772886 2.484439 1.398628 31 C 8.822947 7.722898 6.621439 5.702782 4.228332 32 H 6.331523 7.342507 9.050893 9.478837 10.911700 33 H 5.010692 6.458488 8.787000 8.609265 9.786037 34 H 2.952390 3.073174 4.322041 4.697066 6.031793 35 H 4.930172 5.374200 6.847939 6.425684 7.132412 36 H 1.084756 2.125567 4.475302 3.907854 4.939752 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228584 6.869501 5.064282 4.650165 3.402000 40 H 6.932062 6.144217 5.894671 4.629253 3.402384 41 H 4.457880 3.726132 4.039133 2.673899 2.143534 42 H 2.759947 4.148503 6.475224 6.207027 7.351417 43 H 3.058078 4.073729 6.035758 6.087736 7.361552 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433682 2.452539 3.717616 32 H 11.926157 13.247700 13.643737 12.776359 11.401935 33 H 11.074120 12.194466 12.175061 11.023357 9.775613 34 H 6.937147 8.214131 8.682739 7.986858 6.666710 35 H 8.197521 9.055943 8.980168 8.024011 7.046150 36 H 6.270656 7.329706 7.304775 6.205581 4.916428 37 H 2.911666 4.247242 5.289120 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631897 9.740239 9.747590 8.640779 7.374759 43 H 8.487643 9.693499 9.917308 8.980456 7.666581 31 32 33 34 35 31 C 0.000000 32 H 15.054412 0.000000 33 H 13.461853 4.166399 0.000000 34 H 10.073033 5.610098 6.085663 0.000000 35 H 10.098973 8.023014 6.978781 4.187789 0.000000 36 H 8.618844 6.900895 4.882270 3.961432 5.184875 37 H 6.628395 9.737025 9.759629 5.032266 7.665592 38 H 4.579111 11.772881 11.295707 6.812612 8.525402 39 H 2.673605 14.052533 13.176730 8.981621 9.940887 40 H 2.673769 13.255225 11.196396 8.610150 8.217893 41 H 4.593547 10.782956 8.885381 6.287760 6.416981 42 H 11.050123 5.198661 2.576492 4.789630 6.248936 43 H 11.272746 4.796775 3.545924 4.768901 7.313934 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634020 2.243057 0.000000 39 H 8.333281 4.693602 2.450813 0.000000 40 H 6.514186 6.336645 4.950915 4.297953 0.000000 41 H 4.097717 4.789947 4.289929 4.949505 2.475368 42 H 2.495266 7.476719 8.882246 10.717162 8.887285 43 H 3.194466 6.906366 8.551399 10.578060 9.394668 41 42 43 41 H 0.000000 42 H 6.536282 0.000000 43 H 7.010258 1.774698 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): 0.3202105 0.0637645 0.0616382 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 2859.4087985951 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000059 -0.000033 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2227 184. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2504 1750. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000001046 0.000000056 -0.000000507 2 9 0.000000615 0.000001915 -0.000000458 3 9 0.000001443 -0.000000088 0.000000640 4 8 -0.000000455 -0.000000037 -0.000000310 5 1 -0.000000392 0.000000095 -0.000000145 6 7 0.000000936 -0.000000142 0.000000364 7 7 0.000000030 -0.000000097 0.000000068 8 7 0.000000418 -0.000000447 0.000000336 9 7 -0.000000255 -0.000000233 0.000000039 10 7 -0.000000704 -0.000000545 0.000000072 11 6 0.000000316 0.000000027 0.000000215 12 6 0.000000889 -0.000000409 0.000000661 13 6 0.000000224 -0.000000653 0.000000373 14 6 0.000000094 -0.000000153 0.000000067 15 6 0.000000463 0.000000142 0.000000280 16 6 0.000000327 0.000000919 -0.000000203 17 6 0.000000815 0.000001327 -0.000000220 18 6 0.000001288 0.000001400 0.000000113 19 6 0.000001371 0.000000692 0.000000394 20 6 0.000001125 0.000000356 0.000000405 21 6 0.000000074 -0.000000205 0.000000117 22 6 -0.000000320 -0.000000137 -0.000000126 23 6 -0.000001123 0.000000074 -0.000000558 24 6 -0.000000773 -0.000000127 -0.000000307 25 6 -0.000000710 -0.000000230 -0.000000253 26 6 -0.000001179 -0.000000137 -0.000000551 27 6 -0.000001154 -0.000000216 -0.000000441 28 6 -0.000000717 -0.000000417 -0.000000112 29 6 -0.000000230 -0.000000460 0.000000119 30 6 -0.000000238 -0.000000462 0.000000046 31 6 -0.000000576 -0.000000505 -0.000000312 32 1 0.000000201 0.000000325 -0.000000036 33 1 0.000001257 -0.000000646 0.000000858 34 1 -0.000000085 0.000000981 -0.000000432 35 1 0.000001576 0.000001557 0.000000102 36 1 0.000000387 -0.000000560 0.000000388 37 1 -0.000001562 0.000000171 -0.000000822 38 1 -0.000001550 0.000000043 -0.000000738 39 1 -0.000001509 -0.000000139 -0.000000669 40 1 0.000000141 -0.000000667 0.000000320 41 1 0.000000097 -0.000000484 0.000000242 42 1 0.000000613 -0.000000852 0.000000633 43 1 -0.000000119 -0.000001034 0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001915 RMS 0.000000653 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 0.000000028 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 106 109 111 116 117 118 124 160 171 DE= -1.20D-10 DEPred=-8.12D-11 R= 1.47D+00 Trust test= 1.47D+00 RLast= 9.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00056 0.00215 0.00315 0.00329 0.00723 Eigenvalues --- 0.01027 0.01309 0.01476 0.01655 0.01825 Eigenvalues --- 0.01875 0.01925 0.01968 0.02018 0.02036 Eigenvalues --- 0.02117 0.02153 0.02170 0.02184 0.02210 Eigenvalues --- 0.02227 0.02233 0.02297 0.02307 0.02419 Eigenvalues --- 0.02489 0.02509 0.02575 0.02716 0.02803 Eigenvalues --- 0.02967 0.03390 0.03694 0.03920 0.05526 Eigenvalues --- 0.05607 0.05804 0.06246 0.06695 0.07037 Eigenvalues --- 0.07220 0.07718 0.09049 0.09691 0.12365 Eigenvalues --- 0.12962 0.13812 0.15098 0.15717 0.15844 Eigenvalues --- 0.15933 0.15959 0.16002 0.16014 0.16083 Eigenvalues --- 0.16384 0.17408 0.19207 0.20420 0.21041 Eigenvalues --- 0.21903 0.22166 0.22620 0.22668 0.23635 Eigenvalues --- 0.23961 0.24247 0.24290 0.24417 0.24992 Eigenvalues --- 0.25065 0.25579 0.25881 0.26212 0.28149 Eigenvalues --- 0.28768 0.29632 0.30167 0.31720 0.31973 Eigenvalues --- 0.32912 0.33647 0.34393 0.34895 0.35026 Eigenvalues --- 0.35150 0.35342 0.35380 0.35437 0.35480 Eigenvalues --- 0.35519 0.35574 0.35726 0.35817 0.35964 Eigenvalues --- 0.36027 0.36149 0.36327 0.40739 0.41835 Eigenvalues --- 0.42759 0.43074 0.43566 0.46110 0.46802 Eigenvalues --- 0.46920 0.47167 0.48233 0.49271 0.50033 Eigenvalues --- 0.50453 0.51142 0.51593 0.52770 0.53574 Eigenvalues --- 0.55078 0.55815 0.56907 0.59678 0.60900 Eigenvalues --- 0.64715 0.66263 1.28836 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-1.34588070D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.56630197D-04 Quartic linear search produced a step of -0.00945. Iteration 1 RMS(Cart)= 0.00006988 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.24083 -0.00000 -0.00000 -0.00000 -0.00000 3.24083 R3 2.54101 0.00000 -0.00000 0.00000 0.00000 2.54102 R4 2.55794 0.00000 0.00000 0.00000 0.00000 2.55794 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60610 0.00000 -0.00000 0.00000 0.00000 2.60610 R7 2.55824 0.00000 -0.00000 0.00000 0.00000 2.55824 R8 2.49689 0.00000 -0.00000 0.00000 0.00000 2.49690 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53144 0.00000 0.00000 -0.00000 -0.00000 2.53144 R12 2.74701 0.00000 -0.00000 0.00000 0.00000 2.74701 R13 2.45495 0.00000 -0.00000 -0.00000 -0.00000 2.45495 R14 2.60338 -0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 0.00000 -0.00000 0.00000 0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96306 -0.00000 0.00000 0.00000 0.00000 2.96306 R22 2.77293 0.00000 0.00000 0.00000 0.00000 2.77293 R23 2.79377 -0.00000 0.00000 0.00000 0.00000 2.79377 R24 2.77556 0.00000 -0.00000 0.00000 0.00000 2.77556 R25 2.98648 -0.00000 -0.00000 -0.00000 -0.00000 2.98648 R26 2.54024 -0.00000 -0.00000 0.00000 0.00000 2.54024 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73281 0.00000 0.00000 0.00000 0.00000 2.73281 R29 2.54925 -0.00000 -0.00000 -0.00000 -0.00000 2.54925 R30 2.05726 -0.00000 -0.00000 -0.00000 -0.00000 2.05726 R31 2.51985 0.00000 -0.00000 -0.00000 -0.00000 2.51985 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.04989 0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 0.00000 0.00000 2.64455 R38 2.64302 -0.00000 -0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R41 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70927 -0.00000 0.00000 0.00000 0.00000 2.70927 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 -0.00000 -0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 -0.00000 -0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 -0.00000 -0.00000 -0.00000 1.79616 A5 1.90786 0.00000 -0.00000 0.00000 0.00000 1.90786 A6 2.09492 -0.00000 -0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 -0.00000 -0.00000 0.00000 0.00000 1.95486 A9 1.99789 0.00000 0.00000 0.00000 0.00000 1.99789 A10 2.15941 -0.00000 0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 -0.00000 -0.00000 0.00000 0.00000 2.12589 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 0.00000 0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 -0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93105 -0.00000 0.00000 -0.00000 -0.00000 1.93105 A16 1.88965 0.00000 0.00000 0.00000 0.00000 1.88965 A17 1.90190 0.00000 -0.00000 -0.00000 -0.00000 1.90190 A18 1.96151 0.00000 0.00000 0.00000 0.00000 1.96151 A19 1.87389 -0.00000 -0.00000 -0.00000 -0.00000 1.87389 A20 1.90506 -0.00000 0.00000 -0.00000 -0.00000 1.90506 A21 1.97114 -0.00000 0.00000 -0.00000 -0.00000 1.97114 A22 2.00505 0.00000 0.00000 -0.00000 -0.00000 2.00505 A23 2.00654 0.00000 0.00000 0.00000 0.00000 2.00654 A24 2.12704 0.00000 -0.00000 0.00000 0.00000 2.12704 A25 2.10826 0.00000 -0.00000 0.00000 0.00000 2.10826 A26 2.03172 0.00000 -0.00000 -0.00000 -0.00000 2.03172 A27 2.15129 -0.00000 0.00000 -0.00000 -0.00000 2.15129 A28 1.94692 -0.00000 -0.00000 -0.00000 -0.00000 1.94692 A29 2.08076 0.00000 -0.00000 0.00000 0.00000 2.08076 A30 2.10293 -0.00000 0.00000 0.00000 0.00000 2.10293 A31 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A32 2.08293 -0.00000 -0.00000 -0.00000 -0.00000 2.08293 A33 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A34 2.10750 -0.00000 0.00000 -0.00000 -0.00000 2.10750 A35 2.07241 -0.00000 -0.00000 0.00000 0.00000 2.07241 A36 2.08696 0.00000 0.00000 -0.00000 -0.00000 2.08696 A37 2.03471 -0.00000 -0.00000 -0.00000 -0.00000 2.03471 A38 2.06157 0.00000 -0.00000 0.00000 0.00000 2.06157 A39 2.17204 0.00000 0.00000 -0.00000 -0.00000 2.17204 A40 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 A41 2.05348 0.00000 0.00000 0.00000 0.00000 2.05348 A42 2.11354 0.00000 -0.00000 0.00000 0.00000 2.11354 A43 2.10864 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0.00000 2.10874 A62 2.10157 0.00000 -0.00000 0.00000 0.00000 2.10157 A63 2.07288 -0.00000 -0.00000 -0.00000 -0.00000 2.07288 A64 2.09030 0.00000 -0.00000 -0.00000 -0.00000 2.09030 A65 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A66 2.09412 0.00000 -0.00000 0.00000 0.00000 2.09412 A67 2.09399 -0.00000 -0.00000 -0.00000 -0.00000 2.09399 A68 2.09391 0.00000 -0.00000 0.00000 0.00000 2.09391 A69 2.09528 -0.00000 0.00000 -0.00000 -0.00000 2.09528 A70 2.09018 -0.00000 -0.00000 -0.00000 -0.00000 2.09018 A71 2.09368 0.00000 -0.00000 0.00000 0.00000 2.09368 A72 2.09932 -0.00000 0.00000 -0.00000 -0.00000 2.09932 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07645 -0.00000 -0.00000 0.00000 0.00000 2.07645 A75 2.09791 -0.00000 0.00000 -0.00000 -0.00000 2.09791 A76 3.14156 -0.00000 -0.00000 -0.00000 -0.00000 3.14156 A77 3.14184 0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00921 -0.00000 -0.00000 -0.00000 -0.00000 0.00920 D2 3.12518 -0.00000 -0.00000 -0.00000 -0.00000 3.12518 D3 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-0.03816 D40 -2.56369 0.00000 0.00000 0.00000 0.00000 -2.56369 D41 2.45035 -0.00000 0.00000 -0.00000 -0.00000 2.45035 D42 -0.07518 -0.00000 0.00000 0.00000 0.00000 -0.07518 D43 0.10051 0.00000 0.00000 -0.00000 -0.00000 0.10051 D44 2.67379 0.00000 -0.00000 0.00000 0.00000 2.67379 D45 -2.36170 0.00000 0.00000 -0.00000 -0.00000 -2.36170 D46 0.21158 0.00000 -0.00000 -0.00000 -0.00000 0.21158 D47 -2.85276 0.00000 0.00000 0.00000 0.00000 -2.85275 D48 0.30328 0.00000 -0.00000 0.00000 0.00000 0.30328 D49 -0.25741 -0.00000 -0.00000 0.00000 0.00000 -0.25741 D50 2.89862 -0.00000 -0.00000 0.00000 0.00000 2.89862 D51 2.32168 -0.00000 0.00000 0.00000 0.00000 2.32168 D52 -0.80547 -0.00000 -0.00000 0.00000 0.00000 -0.80547 D53 0.03071 -0.00000 0.00000 -0.00000 -0.00000 0.03070 D54 3.04230 -0.00000 0.00000 -0.00000 -0.00000 3.04230 D55 -2.52081 0.00000 0.00000 -0.00000 -0.00000 -2.52081 D56 0.49078 0.00000 0.00000 -0.00000 -0.00000 0.49078 D57 1.19138 -0.00000 0.00000 -0.00000 -0.00000 1.19138 D58 -2.08021 -0.00000 0.00000 -0.00000 -0.00000 -2.08022 D59 -0.21487 0.00000 0.00000 -0.00000 -0.00000 -0.21488 D60 -2.56671 0.00000 0.00000 -0.00000 -0.00000 -2.56671 D61 2.31336 0.00000 0.00000 0.00000 0.00000 2.31336 D62 -0.03848 0.00000 0.00000 0.00000 0.00000 -0.03848 D63 3.13313 0.00000 0.00000 -0.00000 -0.00000 3.13313 D64 -0.20400 -0.00000 0.00000 -0.00000 -0.00000 -0.20401 D65 -0.02304 0.00000 0.00000 0.00000 0.00000 -0.02304 D66 2.92301 -0.00000 0.00000 -0.00000 -0.00000 2.92301 D67 -2.84901 -0.00000 -0.00000 0.00000 0.00000 -2.84901 D68 0.46869 0.00000 -0.00000 0.00000 0.00000 0.46869 D69 0.48420 0.00000 -0.00000 0.00000 0.00000 0.48420 D70 -2.48129 0.00000 -0.00000 0.00000 0.00000 -2.48129 D71 -0.25702 0.00000 0.00000 -0.00000 -0.00000 -0.25702 D72 2.69608 -0.00000 0.00000 -0.00000 -0.00000 2.69608 D73 2.76701 -0.00000 -0.00000 0.00000 0.00000 2.76701 D74 -0.24008 0.00000 -0.00000 0.00000 0.00000 -0.24008 D75 -0.09115 0.00000 -0.00000 0.00001 0.00001 -0.09114 D76 3.02334 0.00000 -0.00000 0.00001 0.00001 3.02335 D77 1.24783 0.00000 -0.00000 0.00001 0.00001 1.24785 D78 -1.92086 0.00000 -0.00000 0.00001 0.00001 -1.92085 D79 -2.68775 0.00000 -0.00000 0.00001 0.00001 -2.68774 D80 0.42674 0.00000 -0.00000 0.00001 0.00001 0.42675 D81 0.00534 -0.00000 -0.00000 0.00000 0.00000 0.00534 D82 -3.13557 -0.00000 0.00000 -0.00001 -0.00001 -3.13558 D83 3.13997 -0.00000 -0.00000 0.00001 0.00001 3.13998 D84 -0.00094 0.00000 0.00000 0.00001 0.00001 -0.00093 D85 3.14117 0.00000 0.00000 0.00011 0.00011 3.14128 D86 -0.00044 0.00000 0.00000 0.00011 0.00011 -0.00033 D87 -0.00114 0.00000 0.00000 0.00012 0.00012 -0.00102 D88 3.14044 0.00000 0.00000 0.00012 0.00012 3.14056 D89 -3.14151 -0.00000 -0.00000 0.00001 0.00001 -3.14150 D90 0.00024 0.00000 -0.00000 0.00001 0.00001 0.00025 D91 0.00010 -0.00000 -0.00000 0.00001 0.00001 0.00010 D92 -3.14134 0.00000 -0.00000 0.00001 0.00001 -3.14133 D93 -3.14143 -0.00000 0.00000 -0.00001 -0.00001 -3.14144 D94 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00009 D95 0.00015 -0.00000 0.00000 -0.00001 -0.00001 0.00014 D96 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00023 0.00000 0.00000 -0.00000 -0.00000 -0.00023 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14121 0.00000 0.00000 -0.00001 -0.00001 3.14120 D100 -0.00026 -0.00000 0.00000 -0.00001 -0.00001 -0.00026 D101 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D104 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D105 0.00012 -0.00000 -0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 -0.00000 0.00000 0.00000 3.14151 D108 -0.00022 -0.00000 -0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000399 0.000006 NO RMS Displacement 0.000070 0.000004 NO Predicted change in Energy=-1.732460D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732976 5.276219 7.319062 2 9 0 -1.124206 7.878442 3.771783 3 9 0 3.834166 9.718469 3.960924 4 8 0 3.139125 5.677427 4.877604 5 1 0 3.376309 5.429709 3.957936 6 7 0 5.318621 7.406513 0.969550 7 7 0 4.495086 6.001967 2.519041 8 7 0 4.997055 7.113089 3.110132 9 7 0 2.016962 7.547542 8.471806 10 7 0 -0.448125 9.374172 15.437728 11 6 0 4.708257 6.228158 1.237138 12 6 0 5.478267 7.936415 2.169363 13 6 0 4.934059 7.260078 4.554963 14 6 0 3.530423 6.987302 5.059258 15 6 0 2.380813 8.044523 4.920496 16 6 0 1.044590 7.520286 4.566446 17 6 0 0.090867 8.347850 4.105441 18 6 0 0.283479 9.778381 4.193785 19 6 0 1.558952 10.217541 4.182578 20 6 0 2.589610 9.395880 4.384307 21 6 0 3.039582 7.615152 6.291356 22 6 0 2.290476 6.927912 7.363240 23 6 0 1.089993 5.482136 8.895545 24 6 0 1.333192 6.743670 9.357342 25 6 0 0.942601 7.293539 10.668631 26 6 0 0.246693 6.522410 11.606445 27 6 0 -0.113121 7.052096 12.832620 28 6 0 0.221104 8.374171 13.142846 29 6 0 0.916032 9.154786 12.215153 30 6 0 1.270718 8.614343 10.991085 31 6 0 -0.149272 8.927520 14.412520 32 1 0 4.413403 5.519009 0.476979 33 1 0 5.925100 8.892303 2.399096 34 1 0 0.837677 6.466703 4.694711 35 1 0 -0.579315 10.398616 4.430572 36 1 0 3.646641 8.420310 6.691226 37 1 0 0.580403 4.667293 9.387217 38 1 0 -0.020158 5.496146 11.383121 39 1 0 -0.652017 6.446626 13.551951 40 1 0 1.174898 10.179372 12.455870 41 1 0 1.808948 9.212636 10.267070 42 1 0 5.278737 8.256691 4.810843 43 1 0 5.595398 6.522593 5.016223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245783 0.000000 3 F 5.951948 5.292158 0.000000 4 O 2.845863 4.923749 4.201596 0.000000 5 H 3.744499 5.126947 4.313132 0.981535 0.000000 6 N 7.596796 7.041680 4.061658 4.797169 4.075633 7 N 5.585353 6.055325 4.040820 2.739850 1.910382 8 N 5.634128 6.204304 2.977275 2.938875 2.485832 9 N 2.562884 5.662742 5.325713 4.204148 5.167984 10 N 9.352174 11.780856 12.254533 11.749489 12.726771 11 C 6.837272 6.570045 4.512795 4.002309 3.132786 12 C 6.900960 6.794392 3.014709 4.231924 3.728377 13 C 4.671496 6.139896 2.757958 2.414678 2.476546 14 C 3.356387 4.910937 2.959370 1.379088 1.913834 15 C 3.719720 3.692192 2.415598 2.485965 2.958849 16 C 3.617541 2.337401 3.602832 2.807138 3.190252 17 C 4.739072 1.344647 3.988956 4.125442 4.396753 18 C 5.669026 2.401965 3.558819 5.043823 5.341551 19 C 5.855295 3.583222 2.339830 4.857226 5.126070 20 C 5.130128 4.058354 1.353601 3.791069 4.065858 21 C 2.869496 4.873880 3.238244 2.400704 3.214716 22 C 1.743802 5.046001 4.663255 2.909003 3.875531 23 C 1.714972 6.074365 7.058859 4.514524 5.441505 24 C 2.543192 6.206850 6.650235 4.946344 5.920677 25 C 3.989221 7.223594 7.696412 6.400978 7.377684 26 C 4.705708 8.068465 9.029881 7.372751 8.335958 27 C 6.079567 9.154448 10.069638 8.703395 9.673070 28 C 6.767535 9.480108 9.958366 9.170687 10.148288 29 C 6.299396 8.779643 8.773001 8.418657 9.386735 30 C 4.984026 7.641698 7.563963 7.034989 8.002537 31 C 8.197073 10.736683 11.212906 10.596758 11.574227 32 H 7.352396 6.862053 5.487154 4.584145 3.633263 33 H 7.406486 7.252924 2.737492 4.923423 4.573389 34 H 3.017620 2.587236 4.482340 2.439892 2.839515 35 H 6.318941 2.661238 4.490210 6.026297 6.368703 36 H 3.733845 5.619409 3.029016 3.327192 4.060499 37 H 2.444684 6.689564 8.096049 5.282427 6.154304 38 H 4.431526 8.051504 9.368716 7.234340 8.165401 39 H 6.775467 9.895693 11.082355 9.497827 10.454982 40 H 7.123143 9.273270 8.913375 9.030826 9.981002 41 H 4.918526 7.250671 6.642655 6.581293 7.521458 42 H 5.267523 6.497723 2.223948 3.351866 3.512622 43 H 4.666350 6.967069 3.798581 2.601307 2.690488 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197846 6.630634 6.149573 0.000000 10 N 15.698892 14.237260 13.664996 7.611656 0.000000 11 C 1.353761 1.319045 2.091558 7.830981 15.431864 12 C 1.321300 2.197955 1.339581 7.200877 14.602697 13 C 3.608950 2.433212 1.453655 4.892213 12.323630 14 C 4.483203 2.890357 2.442525 3.774906 11.368316 15 C 4.964650 3.795942 3.315074 3.604328 10.971919 16 C 5.587302 4.289881 4.231860 4.024684 11.128785 17 C 6.168415 5.236122 5.156157 4.838954 11.391425 18 C 6.432270 5.899466 5.522308 5.126701 11.274967 19 C 5.688632 5.399935 4.754820 5.073081 11.463770 20 C 4.802671 4.316098 3.553934 4.522380 11.463263 21 C 5.793028 4.353300 3.768814 2.409291 9.945570 22 C 7.090697 5.402216 5.044679 1.299104 8.870258 23 C 9.187269 7.247392 7.169110 2.303199 7.766203 24 C 9.310105 7.570341 7.251758 1.377652 6.860300 25 C 10.641169 8.983547 8.579164 2.458619 5.385856 26 C 11.817345 10.044930 9.752035 3.743088 4.826390 27 C 13.052274 11.344966 10.983824 4.878465 3.505831 28 C 13.232920 11.694422 11.182817 5.072183 2.591206 29 C 12.202575 10.805762 10.184532 4.219944 3.506286 30 C 10.875456 9.433801 8.845834 2.835792 4.827462 31 C 14.591942 13.098999 12.550730 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589245 16.196319 33 H 2.149183 3.226976 2.128954 7.345729 14.520886 34 H 5.902451 4.280907 4.497681 4.101874 11.203529 35 H 7.464382 6.980975 6.605615 5.585772 11.055504 36 H 6.046560 4.896466 4.044340 2.566718 9.704548 37 H 10.040476 8.017352 8.055466 3.346268 7.734421 38 H 11.857256 9.960683 9.809652 4.102906 5.626907 39 H 13.960183 12.182590 11.890659 5.843230 3.488302 40 H 12.521771 11.278960 10.552431 4.848543 3.489129 41 H 10.100681 8.806571 8.111343 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954263 12.123382 43 H 4.151323 2.778068 2.083239 5.079053 12.379961 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481926 2.538638 0.000000 14 C 4.070897 3.611981 1.516217 0.000000 15 C 4.720520 4.144230 2.695929 1.567984 0.000000 16 C 5.116282 5.057337 3.898179 2.589652 1.478400 17 C 5.834428 5.739490 4.984157 3.819870 2.449525 18 C 6.397226 5.871706 5.300961 4.368273 2.816590 19 C 5.874429 4.961612 4.502955 3.884548 2.437619 20 C 4.942449 3.921779 3.176037 2.672440 1.468762 21 C 5.500305 4.800127 2.594259 1.467374 1.580378 22 C 6.623024 6.177009 3.871083 2.617121 2.687374 23 C 8.502916 8.397735 6.064534 4.789396 4.902352 24 C 8.808776 8.382799 6.024596 4.833291 4.740815 25 C 10.211183 9.655211 7.301355 6.185116 5.972728 26 C 11.292240 10.882430 8.499350 7.339255 7.181449 27 C 12.584902 12.072724 9.697261 8.585147 8.355017 28 C 12.902938 12.175661 9.859253 8.844172 8.507646 29 C 11.977602 11.100284 8.855109 7.920849 7.522651 30 C 10.613673 9.797236 7.528464 6.552869 6.197504 31 C 14.299400 13.510972 11.215705 10.236606 9.863039 32 H 1.080589 3.137188 4.464567 4.892118 5.500408 33 H 3.150956 1.079889 2.879946 4.054624 4.431497 34 H 5.195489 5.483841 4.174843 2.766731 2.218504 35 H 7.453130 6.918800 6.345327 5.377941 3.813677 36 H 5.973244 4.902678 2.750855 2.174934 2.208851 37 H 9.268186 9.315237 7.001966 5.728550 5.882070 38 H 11.217608 11.003677 8.618553 7.404148 7.350129 39 H 13.432605 13.013960 10.621287 9.482139 9.287267 40 H 12.407928 11.373745 9.223768 8.393311 7.924246 41 H 9.942473 8.981397 6.797570 5.919197 5.502488 42 H 4.148706 2.668296 1.085134 2.174779 2.907749 43 H 3.892968 3.180759 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446141 0.000000 19 C 2.772564 2.378438 1.349006 0.000000 20 C 2.436825 2.723940 2.345388 1.333446 0.000000 21 C 2.638997 3.742992 4.083560 3.662191 2.647697 22 C 3.118524 4.179445 4.711545 4.633940 3.879998 23 C 4.785104 5.670597 6.419870 6.697466 6.157719 24 C 4.862007 5.630207 6.080599 6.236741 5.774416 25 C 6.107248 6.701677 6.966528 7.141327 6.828264 26 C 7.154997 7.721501 8.096310 8.395822 8.118212 27 C 8.359972 8.825205 9.067491 9.361576 9.174533 28 C 8.658054 9.038382 9.058774 9.245229 9.130482 29 C 7.822457 8.191426 8.070399 8.128041 8.011313 30 C 6.521049 6.991077 6.966557 7.000650 6.782314 31 C 10.017525 10.326159 10.263225 10.451503 10.406051 32 H 5.663722 6.312876 7.000941 6.629899 5.798583 33 H 5.513548 6.102976 5.986145 4.899012 3.914096 34 H 1.081342 2.108004 3.394889 3.853739 3.427200 35 H 3.307615 2.181855 1.088656 2.160202 3.324110 36 H 3.477845 4.397166 4.403683 3.725830 2.718626 37 H 5.620931 6.456261 7.292676 7.671446 7.171161 38 H 7.190124 7.817235 8.373547 8.754027 8.426281 39 H 9.207091 9.664527 9.977526 10.338923 10.161296 40 H 8.326508 8.617381 8.319704 8.282290 8.231974 41 H 5.995449 6.454869 6.287441 6.171984 5.937163 42 H 4.304651 5.236401 5.258222 4.251641 2.951455 43 H 4.680549 5.870345 6.284349 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447338 6.306966 5.211372 4.269112 2.794650 29 C 6.478526 5.512634 4.953627 3.762258 2.420058 30 C 5.120031 4.128586 3.772886 2.484439 1.398628 31 C 8.822948 7.722899 6.621440 5.702782 4.228332 32 H 6.331523 7.342507 9.050893 9.478837 10.911699 33 H 5.010691 6.458487 8.786999 8.609265 9.786039 34 H 2.952388 3.073171 4.322042 4.697060 6.031781 35 H 4.930173 5.374200 6.847945 6.425681 7.132398 36 H 1.084756 2.125568 4.475303 3.907856 4.939756 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228583 6.869501 5.064282 4.650165 3.402000 40 H 6.932063 6.144216 5.894671 4.629252 3.402384 41 H 4.457882 3.726133 4.039134 2.673899 2.143534 42 H 2.759948 4.148505 6.475224 6.207030 7.351423 43 H 3.058079 4.073730 6.035757 6.087741 7.361561 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433683 2.452539 3.717616 32 H 11.926161 13.247703 13.643735 12.776353 11.401929 33 H 11.074113 12.194462 12.175065 11.023368 9.775624 34 H 6.937178 8.214150 8.682718 7.986800 6.666649 35 H 8.197586 9.055989 8.980132 8.023894 7.046033 36 H 6.270649 7.329702 7.304781 6.205598 4.916446 37 H 2.911666 4.247242 5.289120 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631883 9.740230 9.747601 8.640809 7.374790 43 H 8.487619 9.693483 9.917327 8.980506 7.666632 31 32 33 34 35 31 C 0.000000 32 H 15.054410 0.000000 33 H 13.461858 4.166399 0.000000 34 H 10.073009 5.610099 6.085661 0.000000 35 H 10.098928 8.023010 6.978774 4.187789 0.000000 36 H 8.618851 6.900894 4.882268 3.961431 5.184878 37 H 6.628396 9.737024 9.759628 5.032264 7.665595 38 H 4.579111 11.772889 11.295693 6.812686 8.525538 39 H 2.673605 14.052538 13.176721 8.981664 9.940979 40 H 2.673769 13.255215 11.196414 8.610065 8.217709 41 H 4.593547 10.782947 8.885401 6.287662 6.416780 42 H 11.050136 5.198662 2.576492 4.789631 6.248937 43 H 11.272768 4.796773 3.545926 4.768900 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634005 2.243057 0.000000 39 H 8.333272 4.693601 2.450812 0.000000 40 H 6.514210 6.336645 4.950915 4.297953 0.000000 41 H 4.097750 4.789948 4.289929 4.949505 2.475367 42 H 2.495266 7.476719 8.882215 10.717143 8.887330 43 H 3.194467 6.906366 8.551342 10.578025 9.394743 41 42 43 41 H 0.000000 42 H 6.536336 0.000000 43 H 7.010344 1.774698 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): 0.3202113 0.0637647 0.0616382 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 2859.4091870553 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000070 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 206. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2748 1313. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1460. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 3223 1787. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000000953 0.000000085 -0.000000499 2 9 0.000000671 0.000001966 -0.000000454 3 9 0.000001283 -0.000000115 0.000000664 4 8 -0.000000409 0.000000050 -0.000000186 5 1 -0.000000394 0.000000039 -0.000000255 6 7 0.000000823 -0.000000110 0.000000590 7 7 0.000000085 -0.000000094 0.000000084 8 7 0.000000387 -0.000000405 0.000000425 9 7 -0.000000286 -0.000000228 -0.000000067 10 7 -0.000000601 -0.000000599 -0.000000237 11 6 0.000000400 0.000000094 0.000000111 12 6 0.000000950 -0.000000486 0.000000466 13 6 0.000000300 -0.000000661 0.000000350 14 6 -0.000000042 -0.000000369 0.000000137 15 6 0.000000589 0.000000512 -0.000000053 16 6 0.000000363 0.000000884 -0.000000195 17 6 0.000000655 0.000001324 -0.000000161 18 6 0.000001394 0.000001192 0.000000117 19 6 0.000001631 0.000000895 0.000000440 20 6 0.000001009 0.000000151 0.000000429 21 6 0.000000117 -0.000000211 0.000000190 22 6 -0.000000324 -0.000000168 -0.000000074 23 6 -0.000001185 0.000000044 -0.000000622 24 6 -0.000000683 -0.000000124 -0.000000275 25 6 -0.000000708 -0.000000223 -0.000000254 26 6 -0.000001170 -0.000000105 -0.000000497 27 6 -0.000001172 -0.000000212 -0.000000464 28 6 -0.000000658 -0.000000369 -0.000000174 29 6 -0.000000222 -0.000000541 0.000000080 30 6 -0.000000236 -0.000000404 0.000000049 31 6 -0.000000750 -0.000000496 0.000000074 32 1 0.000000170 0.000000313 -0.000000033 33 1 0.000001237 -0.000000668 0.000000859 34 1 -0.000000111 0.000000942 -0.000000430 35 1 0.000001474 0.000001579 0.000000084 36 1 0.000000320 -0.000000533 0.000000428 37 1 -0.000001583 0.000000170 -0.000000803 38 1 -0.000001568 0.000000022 -0.000000755 39 1 -0.000001538 -0.000000114 -0.000000664 40 1 0.000000153 -0.000000649 0.000000348 41 1 0.000000128 -0.000000512 0.000000247 42 1 0.000000589 -0.000000845 0.000000620 43 1 -0.000000132 -0.000001021 0.000000358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001966 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000031 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 106 109 111 116 117 118 124 160 172 DE= 5.46D-12 DEPred=-1.73D-11 R=-3.15D-01 Trust test=-3.15D-01 RLast= 2.30D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00078 0.00208 0.00300 0.00331 0.00726 Eigenvalues --- 0.01030 0.01301 0.01476 0.01665 0.01823 Eigenvalues --- 0.01875 0.01928 0.01974 0.02014 0.02035 Eigenvalues --- 0.02117 0.02153 0.02170 0.02186 0.02209 Eigenvalues --- 0.02229 0.02233 0.02298 0.02306 0.02420 Eigenvalues --- 0.02494 0.02511 0.02579 0.02714 0.02801 Eigenvalues --- 0.02961 0.03436 0.03689 0.03927 0.05531 Eigenvalues --- 0.05611 0.05804 0.06312 0.06710 0.07055 Eigenvalues --- 0.07240 0.07746 0.09041 0.09712 0.12367 Eigenvalues --- 0.12938 0.13857 0.15071 0.15726 0.15852 Eigenvalues --- 0.15938 0.15955 0.16002 0.16014 0.16100 Eigenvalues --- 0.16404 0.17415 0.19319 0.20454 0.21057 Eigenvalues --- 0.21908 0.22160 0.22627 0.22697 0.23617 Eigenvalues --- 0.23990 0.24240 0.24265 0.24424 0.24990 Eigenvalues --- 0.25095 0.25588 0.25853 0.26225 0.28198 Eigenvalues --- 0.28740 0.29664 0.30104 0.31748 0.31999 Eigenvalues --- 0.32948 0.33738 0.34387 0.34881 0.35042 Eigenvalues --- 0.35158 0.35344 0.35390 0.35441 0.35480 Eigenvalues --- 0.35513 0.35575 0.35714 0.35800 0.35955 Eigenvalues --- 0.36017 0.36152 0.36348 0.40610 0.41823 Eigenvalues --- 0.42760 0.43010 0.43750 0.46111 0.46707 Eigenvalues --- 0.46969 0.47054 0.48255 0.49260 0.50180 Eigenvalues --- 0.50443 0.51145 0.51658 0.52686 0.53566 Eigenvalues --- 0.55162 0.55816 0.56911 0.59748 0.60974 Eigenvalues --- 0.64737 0.66565 1.32512 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-1.50017190D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.82375697D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002214 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.24083 -0.00000 0.00000 -0.00000 -0.00000 3.24083 R3 2.54102 -0.00000 0.00000 -0.00000 -0.00000 2.54101 R4 2.55794 -0.00000 0.00000 0.00000 0.00000 2.55794 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60610 -0.00000 0.00000 -0.00000 -0.00000 2.60610 R7 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49690 -0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56053 -0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53144 0.00000 0.00000 0.00000 0.00000 2.53144 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60338 -0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96306 0.00000 0.00000 -0.00000 -0.00000 2.96306 R22 2.77293 0.00000 0.00000 -0.00000 -0.00000 2.77293 R23 2.79377 0.00000 0.00000 -0.00000 -0.00000 2.79377 R24 2.77556 -0.00000 0.00000 -0.00000 -0.00000 2.77556 R25 2.98648 0.00000 0.00000 0.00000 0.00000 2.98648 R26 2.54024 -0.00000 0.00000 -0.00000 -0.00000 2.54024 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73281 -0.00000 0.00000 -0.00000 -0.00000 2.73281 R29 2.54925 0.00000 0.00000 0.00000 0.00000 2.54925 R30 2.05726 0.00000 0.00000 0.00000 0.00000 2.05726 R31 2.51985 -0.00000 0.00000 0.00000 0.00000 2.51985 R32 2.79168 -0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 -0.00000 0.00000 0.00000 0.00000 2.64302 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R41 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 0.00000 0.00000 -0.00000 -0.00000 2.64082 R44 2.70927 0.00000 0.00000 -0.00000 -0.00000 2.70927 R45 2.61590 0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 -0.00000 0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 0.00000 0.00000 0.00000 0.00000 1.79678 A4 1.79616 -0.00000 0.00000 0.00000 0.00000 1.79616 A5 1.90786 -0.00000 0.00000 -0.00000 -0.00000 1.90786 A6 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28028 0.00000 0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A9 1.99789 -0.00000 0.00000 -0.00000 -0.00000 1.99789 A10 2.15941 0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12589 -0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21201 0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93105 -0.00000 0.00000 -0.00000 -0.00000 1.93105 A16 1.88965 0.00000 0.00000 -0.00000 -0.00000 1.88965 A17 1.90190 0.00000 0.00000 0.00000 0.00000 1.90190 A18 1.96151 0.00000 0.00000 -0.00000 -0.00000 1.96151 A19 1.87389 0.00000 0.00000 -0.00000 -0.00000 1.87389 A20 1.90506 -0.00000 0.00000 0.00000 0.00000 1.90506 A21 1.97114 -0.00000 0.00000 0.00000 0.00000 1.97114 A22 2.00505 0.00000 0.00000 0.00000 0.00000 2.00505 A23 2.00654 0.00000 0.00000 0.00000 0.00000 2.00655 A24 2.12704 -0.00000 0.00000 -0.00000 -0.00000 2.12704 A25 2.10826 0.00000 0.00000 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2.10157 A63 2.07288 -0.00000 0.00000 0.00000 0.00000 2.07288 A64 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A65 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A66 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A67 2.09399 -0.00000 0.00000 0.00000 0.00000 2.09399 A68 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A70 2.09018 0.00000 0.00000 0.00000 0.00000 2.09018 A71 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A72 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A73 2.10883 -0.00000 0.00000 -0.00000 -0.00000 2.10883 A74 2.07645 -0.00000 0.00000 -0.00000 -0.00000 2.07645 A75 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 A76 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A77 3.14184 -0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00920 0.00000 0.00000 0.00000 0.00000 0.00921 D2 3.12518 0.00000 0.00000 0.00000 0.00000 3.12518 D3 -0.00784 -0.00000 0.00000 -0.00000 -0.00000 -0.00784 D4 3.14003 -0.00000 0.00000 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0.00000 0.00000 2.45035 D42 -0.07518 -0.00000 0.00000 -0.00000 -0.00000 -0.07518 D43 0.10051 -0.00000 0.00000 -0.00000 -0.00000 0.10051 D44 2.67379 0.00000 0.00000 0.00000 0.00000 2.67379 D45 -2.36170 -0.00000 0.00000 -0.00000 -0.00000 -2.36171 D46 0.21158 -0.00000 0.00000 -0.00000 -0.00000 0.21158 D47 -2.85275 -0.00000 0.00000 -0.00000 -0.00000 -2.85276 D48 0.30328 -0.00000 0.00000 -0.00000 -0.00000 0.30328 D49 -0.25741 0.00000 0.00000 -0.00000 -0.00000 -0.25741 D50 2.89862 0.00000 0.00000 0.00000 0.00000 2.89862 D51 2.32168 -0.00000 0.00000 -0.00000 -0.00000 2.32168 D52 -0.80547 0.00000 0.00000 -0.00000 -0.00000 -0.80547 D53 0.03070 0.00000 0.00000 0.00000 0.00000 0.03071 D54 3.04230 0.00000 0.00000 0.00000 0.00000 3.04230 D55 -2.52081 0.00000 0.00000 0.00000 0.00000 -2.52081 D56 0.49078 0.00000 0.00000 0.00000 0.00000 0.49078 D57 1.19138 0.00000 0.00000 0.00000 0.00000 1.19138 D58 -2.08022 0.00000 0.00000 0.00000 0.00000 -2.08021 D59 -0.21488 0.00000 0.00000 0.00000 0.00000 -0.21487 D60 -2.56671 0.00000 0.00000 0.00000 0.00000 -2.56671 D61 2.31336 0.00000 0.00000 -0.00000 -0.00000 2.31336 D62 -0.03848 0.00000 0.00000 -0.00000 -0.00000 -0.03848 D63 3.13313 0.00000 0.00000 0.00000 0.00000 3.13313 D64 -0.20401 0.00000 0.00000 0.00000 0.00000 -0.20400 D65 -0.02304 -0.00000 0.00000 -0.00000 -0.00000 -0.02304 D66 2.92301 0.00000 0.00000 -0.00000 -0.00000 2.92301 D67 -2.84901 0.00000 0.00000 -0.00000 -0.00000 -2.84901 D68 0.46869 -0.00000 0.00000 -0.00000 -0.00000 0.46869 D69 0.48420 -0.00000 0.00000 -0.00000 -0.00000 0.48420 D70 -2.48129 -0.00000 0.00000 -0.00000 -0.00000 -2.48129 D71 -0.25702 0.00000 0.00000 0.00000 0.00000 -0.25702 D72 2.69608 0.00000 0.00000 0.00000 0.00000 2.69608 D73 2.76701 0.00000 0.00000 -0.00000 -0.00000 2.76701 D74 -0.24008 -0.00000 0.00000 -0.00000 -0.00000 -0.24008 D75 -0.09114 0.00000 0.00000 0.00001 0.00001 -0.09112 D76 3.02335 0.00000 0.00000 0.00001 0.00001 3.02336 D77 1.24785 0.00000 0.00000 0.00001 0.00001 1.24786 D78 -1.92085 0.00000 0.00000 0.00001 0.00001 -1.92084 D79 -2.68774 -0.00000 0.00000 0.00001 0.00001 -2.68773 D80 0.42675 0.00000 0.00000 0.00001 0.00001 0.42676 D81 0.00534 0.00000 0.00000 -0.00000 -0.00000 0.00534 D82 -3.13558 -0.00000 0.00000 -0.00000 -0.00000 -3.13558 D83 3.13998 0.00000 0.00000 -0.00000 -0.00000 3.13998 D84 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D85 3.14128 -0.00000 0.00000 -0.00004 -0.00004 3.14124 D86 -0.00033 -0.00000 0.00000 -0.00004 -0.00004 -0.00036 D87 -0.00102 -0.00000 0.00000 -0.00004 -0.00004 -0.00106 D88 3.14056 0.00000 0.00000 -0.00004 -0.00004 3.14052 D89 -3.14150 0.00000 0.00000 -0.00000 -0.00000 -3.14150 D90 0.00025 0.00000 0.00000 -0.00000 -0.00000 0.00025 D91 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D92 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D93 -3.14144 -0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D95 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D98 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14120 0.00000 0.00000 0.00000 0.00000 3.14121 D100 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D101 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D104 0.00019 -0.00000 0.00000 0.00000 0.00000 0.00019 D105 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 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 0.000022 0.000004 NO Predicted change in Energy=-4.756182D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733008 5.276209 7.319072 2 9 0 -1.124211 7.878432 3.771812 3 9 0 3.834159 9.718468 3.960918 4 8 0 3.139135 5.677425 4.877605 5 1 0 3.376314 5.429708 3.957935 6 7 0 5.318607 7.406521 0.969541 7 7 0 4.495079 6.001973 2.519034 8 7 0 4.997052 7.113094 3.110124 9 7 0 2.016969 7.547541 8.471805 10 7 0 -0.448153 9.374184 15.437712 11 6 0 4.708243 6.228165 1.237130 12 6 0 5.478259 7.936420 2.169354 13 6 0 4.934063 7.260082 4.554956 14 6 0 3.530430 6.987301 5.059258 15 6 0 2.380816 8.044519 4.920499 16 6 0 1.044593 7.520279 4.566458 17 6 0 0.090865 8.347842 4.105462 18 6 0 0.283475 9.778373 4.193805 19 6 0 1.558946 10.217537 4.182589 20 6 0 2.589607 9.395876 4.384311 21 6 0 3.039593 7.615150 6.291357 22 6 0 2.290492 6.927908 7.363243 23 6 0 1.090020 5.482128 8.895553 24 6 0 1.333205 6.743667 9.357344 25 6 0 0.942605 7.293539 10.668629 26 6 0 0.246663 6.522422 11.606428 27 6 0 -0.113158 7.052111 12.832599 28 6 0 0.221092 8.374177 13.142837 29 6 0 0.916053 9.154780 12.215159 30 6 0 1.270746 8.614335 10.991095 31 6 0 -0.149293 8.927528 14.412508 32 1 0 4.413385 5.519017 0.476973 33 1 0 5.925095 8.892308 2.399085 34 1 0 0.837683 6.466695 4.694724 35 1 0 -0.579320 10.398606 4.430597 36 1 0 3.646651 8.420310 6.691225 37 1 0 0.580439 4.667282 9.387229 38 1 0 -0.020211 5.496166 11.383093 39 1 0 -0.652081 6.446650 13.551918 40 1 0 1.174938 10.179359 12.455885 41 1 0 1.809002 9.212618 10.267091 42 1 0 5.278739 8.256696 4.810834 43 1 0 5.595406 6.522598 5.016213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245790 0.000000 3 F 5.951950 5.292157 0.000000 4 O 2.845862 4.923751 4.201596 0.000000 5 H 3.744498 5.126950 4.313131 0.981535 0.000000 6 N 7.596795 7.041684 4.061653 4.797169 4.075633 7 N 5.585350 6.055326 4.040815 2.739849 1.910382 8 N 5.634126 6.204307 2.977272 2.938876 2.485832 9 N 2.562884 5.662724 5.325713 4.204148 5.167984 10 N 9.352174 11.780813 12.254531 11.749490 12.726771 11 C 6.837271 6.570046 4.512788 4.002309 3.132786 12 C 6.900959 6.794398 3.014707 4.231925 3.728378 13 C 4.671492 6.139898 2.757958 2.414678 2.476546 14 C 3.356386 4.910938 2.959371 1.379088 1.913834 15 C 3.719724 3.692192 2.415597 2.485965 2.958848 16 C 3.617547 2.337402 3.602832 2.807139 3.190252 17 C 4.739078 1.344647 3.988955 4.125444 4.396755 18 C 5.669032 2.401965 3.558818 5.043824 5.341552 19 C 5.855300 3.583222 2.339830 4.857228 5.126071 20 C 5.130131 4.058354 1.353602 3.791069 4.065857 21 C 2.869496 4.873878 3.238246 2.400704 3.214716 22 C 1.743802 5.045995 4.663256 2.909003 3.875530 23 C 1.714972 6.074357 7.058860 4.514523 5.441504 24 C 2.543192 6.206831 6.650236 4.946344 5.920676 25 C 3.989221 7.223567 7.696412 6.400978 7.377684 26 C 4.705708 8.068412 9.029877 7.372752 8.335958 27 C 6.079567 9.154393 10.069633 8.703396 9.673070 28 C 6.767535 9.480070 9.958364 9.170687 10.148288 29 C 6.299396 8.779627 8.773003 8.418657 9.386735 30 C 4.984026 7.641689 7.563966 7.034989 8.002537 31 C 8.197073 10.736642 11.212904 10.596759 11.574227 32 H 7.352395 6.862052 5.487146 4.584144 3.633262 33 H 7.406486 7.252932 2.737494 4.923424 4.573390 34 H 3.017626 2.587236 4.482340 2.439893 2.839516 35 H 6.318947 2.661237 4.490209 6.026298 6.368704 36 H 3.733844 5.619406 3.029019 3.327192 4.060500 37 H 2.444684 6.689561 8.096051 5.282426 6.154303 38 H 4.431526 8.051435 9.368708 7.234342 8.165401 39 H 6.775467 9.895625 11.082348 9.497828 10.454982 40 H 7.123143 9.273267 8.913380 9.030825 9.981002 41 H 4.918526 7.250685 6.642663 6.581292 7.521457 42 H 5.267520 6.497724 2.223949 3.351866 3.512623 43 H 4.666345 6.967070 3.798582 2.601307 2.690489 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197845 6.630633 6.149575 0.000000 10 N 15.698891 14.237260 13.664999 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830979 15.431862 12 C 1.321300 2.197955 1.339581 7.200879 14.602700 13 C 3.608950 2.433212 1.453655 4.892216 12.323638 14 C 4.483202 2.890356 2.442525 3.774906 11.368317 15 C 4.964648 3.795937 3.315072 3.604323 10.971911 16 C 5.587302 4.289878 4.231860 4.024673 11.128765 17 C 6.168417 5.236121 5.156159 4.838938 11.391392 18 C 6.432272 5.899464 5.522308 5.126685 11.274932 19 C 5.688633 5.399933 4.754821 5.073070 11.463746 20 C 4.802669 4.316094 3.553933 4.522375 11.463251 21 C 5.793027 4.353298 3.768813 2.409291 9.945570 22 C 7.090697 5.402215 5.044679 1.299104 8.870258 23 C 9.187269 7.247390 7.169110 2.303199 7.766203 24 C 9.310105 7.570340 7.251759 1.377652 6.860300 25 C 10.641168 8.983547 8.579166 2.458619 5.385856 26 C 11.817344 10.044931 9.752039 3.743088 4.826390 27 C 13.052273 11.344967 10.983829 4.878465 3.505831 28 C 13.232919 11.694422 11.182820 5.072183 2.591206 29 C 12.202574 10.805761 10.184532 4.219944 3.506286 30 C 10.875455 9.433799 8.845834 2.835792 4.827462 31 C 14.591941 13.098999 12.550734 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589241 16.196313 33 H 2.149183 3.226976 2.128954 7.345732 14.520891 34 H 5.902452 4.280905 4.497682 4.101863 11.203510 35 H 7.464383 6.980973 6.605616 5.585755 11.055461 36 H 6.046559 4.896465 4.044340 2.566720 9.704551 37 H 10.040475 8.017351 8.055465 3.346268 7.734421 38 H 11.857255 9.960684 9.809659 4.102906 5.626907 39 H 13.960182 12.182591 11.890665 5.843230 3.488303 40 H 12.521770 11.278958 10.552430 4.848543 3.489129 41 H 10.100681 8.806568 8.111340 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954266 12.123390 43 H 4.151324 2.778070 2.083239 5.079059 12.379975 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070895 3.611982 1.516217 0.000000 15 C 4.720515 4.144230 2.695929 1.567984 0.000000 16 C 5.116279 5.057339 3.898180 2.589653 1.478400 17 C 5.834427 5.739495 4.984158 3.819870 2.449525 18 C 6.397224 5.871710 5.300961 4.368273 2.816590 19 C 5.874427 4.961615 4.502956 3.884549 2.437620 20 C 4.942444 3.921780 3.176037 2.672440 1.468761 21 C 5.500303 4.800128 2.594259 1.467374 1.580378 22 C 6.623022 6.177010 3.871083 2.617121 2.687373 23 C 8.502915 8.397735 6.064534 4.789396 4.902352 24 C 8.808774 8.382800 6.024599 4.833291 4.740812 25 C 10.211181 9.655213 7.301359 6.185116 5.972722 26 C 11.292238 10.882434 8.499360 7.339256 7.181437 27 C 12.584900 12.072728 9.697271 8.585149 8.355005 28 C 12.902936 12.175663 9.859260 8.844173 8.507639 29 C 11.977600 11.100285 8.855111 7.920849 7.522650 30 C 10.613671 9.797237 7.528464 6.552869 6.197505 31 C 14.299398 13.510975 11.215713 10.236607 9.863031 32 H 1.080589 3.137188 4.464567 4.892116 5.500402 33 H 3.150956 1.079889 2.879946 4.054626 4.431499 34 H 5.195488 5.483843 4.174844 2.766731 2.218504 35 H 7.453128 6.918803 6.345328 5.377941 3.813677 36 H 5.973243 4.902679 2.750856 2.174935 2.208852 37 H 9.268184 9.315237 7.001965 5.728549 5.882071 38 H 11.217605 11.003682 8.618566 7.404150 7.350112 39 H 13.432603 13.013964 10.621300 9.482140 9.287252 40 H 12.407926 11.373745 9.223767 8.393311 7.924249 41 H 9.942472 8.981396 6.797565 5.919196 5.502496 42 H 4.148706 2.668296 1.085134 2.174779 2.907749 43 H 3.892970 3.180758 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446141 0.000000 19 C 2.772565 2.378439 1.349006 0.000000 20 C 2.436824 2.723940 2.345387 1.333446 0.000000 21 C 2.638996 3.742990 4.083558 3.662190 2.647697 22 C 3.118521 4.179439 4.711540 4.633937 3.879997 23 C 4.785100 5.670591 6.419865 6.697463 6.157718 24 C 4.861997 5.630192 6.080585 6.236731 5.774411 25 C 6.107233 6.701655 6.966505 7.141312 6.828257 26 C 7.154969 7.721459 8.096268 8.395793 8.118196 27 C 8.359944 8.825162 9.067447 9.361545 9.174517 28 C 8.658035 9.038352 9.058744 9.245208 9.130472 29 C 7.822451 8.191415 8.070387 8.128034 8.011311 30 C 6.521047 6.991072 6.966551 7.000647 6.782315 31 C 10.017505 10.326128 10.263192 10.451480 10.406040 32 H 5.663718 6.312873 7.000937 6.629895 5.798577 33 H 5.513553 6.102983 5.986151 4.899017 3.914100 34 H 1.081342 2.108004 3.394890 3.853740 3.427200 35 H 3.307615 2.181855 1.088657 2.160202 3.324110 36 H 3.477844 4.397163 4.403680 3.725827 2.718626 37 H 5.620931 6.456259 7.292674 7.671446 7.171161 38 H 7.190087 7.817181 8.373493 8.753989 8.426260 39 H 9.207056 9.664473 9.977471 10.338885 10.161275 40 H 8.326509 8.617380 8.319703 8.282291 8.231977 41 H 5.995460 6.454882 6.287457 6.171997 5.937174 42 H 4.304651 5.236401 5.258221 4.251641 2.951455 43 H 4.680550 5.870346 6.284349 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864288 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447338 6.306966 5.211372 4.269112 2.794650 29 C 6.478527 5.512634 4.953627 3.762258 2.420058 30 C 5.120031 4.128586 3.772886 2.484439 1.398628 31 C 8.822948 7.722898 6.621439 5.702782 4.228332 32 H 6.331520 7.342504 9.050890 9.478833 10.911695 33 H 5.010692 6.458488 8.787000 8.609267 9.786042 34 H 2.952387 3.073168 4.322038 4.697050 6.031767 35 H 4.930171 5.374195 6.847940 6.425665 7.132373 36 H 1.084756 2.125568 4.475303 3.907858 4.939758 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228584 6.869501 5.064282 4.650165 3.402000 40 H 6.932064 6.144217 5.894671 4.629253 3.402384 41 H 4.457882 3.726133 4.039134 2.673899 2.143534 42 H 2.759947 4.148505 6.475224 6.207032 7.351427 43 H 3.058079 4.073732 6.035758 6.087746 7.361570 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433682 2.452539 3.717616 32 H 11.926155 13.247697 13.643731 12.776350 11.401927 33 H 11.074119 12.194468 12.175069 11.023370 9.775625 34 H 6.937151 8.214123 8.682700 7.986794 6.666646 35 H 8.197537 9.055937 8.980095 8.023880 7.046027 36 H 6.270655 7.329707 7.304784 6.205599 4.916446 37 H 2.911666 4.247242 5.289120 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631894 9.740241 9.747608 8.640811 7.374790 43 H 8.487638 9.693503 9.917339 8.980510 7.666633 31 32 33 34 35 31 C 0.000000 32 H 15.054405 0.000000 33 H 13.461862 4.166399 0.000000 34 H 10.072990 5.610095 6.085665 0.000000 35 H 10.098888 8.023006 6.978780 4.187789 0.000000 36 H 8.618855 6.900893 4.882270 3.961430 5.184874 37 H 6.628395 9.737022 9.759628 5.032262 7.665593 38 H 4.579111 11.772883 11.295700 6.812649 8.525475 39 H 2.673605 14.052532 13.176728 8.981630 9.940913 40 H 2.673769 13.255213 11.196415 8.610065 8.217709 41 H 4.593547 10.782945 8.885400 6.287672 6.416799 42 H 11.050144 5.198662 2.576492 4.789631 6.248937 43 H 11.272782 4.796775 3.545924 4.768901 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634012 2.243057 0.000000 39 H 8.333279 4.693601 2.450812 0.000000 40 H 6.514209 6.336645 4.950915 4.297953 0.000000 41 H 4.097746 4.789948 4.289929 4.949505 2.475368 42 H 2.495266 7.476718 8.882229 10.717157 8.887329 43 H 3.194468 6.906365 8.551368 10.578050 9.394741 41 42 43 41 H 0.000000 42 H 6.536329 0.000000 43 H 7.010334 1.774698 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): 0.3202119 0.0637647 0.0616382 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 2859.4097120920 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000039 -0.000026 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 415. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 2498 1758. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 415. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 1998 1914. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000001026 0.000000200 -0.000000545 2 9 0.000000546 0.000001879 -0.000000485 3 9 0.000001366 -0.000000087 0.000000670 4 8 -0.000000436 0.000000029 -0.000000182 5 1 -0.000000397 0.000000025 -0.000000282 6 7 0.000000880 -0.000000168 0.000000516 7 7 0.000000012 -0.000000162 0.000000115 8 7 0.000000485 -0.000000329 0.000000418 9 7 -0.000000151 -0.000000268 -0.000000123 10 7 -0.000000600 -0.000000635 -0.000000194 11 6 0.000000414 0.000000116 0.000000047 12 6 0.000000853 -0.000000472 0.000000551 13 6 0.000000167 -0.000000706 0.000000426 14 6 0.000000094 -0.000000076 0.000000155 15 6 0.000000426 0.000000118 0.000000193 16 6 0.000000330 0.000000912 -0.000000213 17 6 0.000000946 0.000001480 -0.000000181 18 6 0.000001198 0.000001180 0.000000097 19 6 0.000001349 0.000000887 0.000000379 20 6 0.000001280 0.000000260 0.000000456 21 6 0.000000071 -0.000000282 0.000000156 22 6 -0.000000300 -0.000000145 -0.000000137 23 6 -0.000001141 -0.000000006 -0.000000587 24 6 -0.000000805 -0.000000105 -0.000000260 25 6 -0.000000715 -0.000000197 -0.000000259 26 6 -0.000001200 -0.000000129 -0.000000437 27 6 -0.000001093 -0.000000046 -0.000000412 28 6 -0.000000700 -0.000000406 -0.000000100 29 6 -0.000000331 -0.000000595 0.000000211 30 6 -0.000000255 -0.000000376 0.000000063 31 6 -0.000000657 -0.000000502 -0.000000184 32 1 0.000000207 0.000000321 -0.000000021 33 1 0.000001230 -0.000000671 0.000000842 34 1 -0.000000098 0.000000991 -0.000000429 35 1 0.000001585 0.000001558 0.000000102 36 1 0.000000354 -0.000000555 0.000000379 37 1 -0.000001592 0.000000143 -0.000000791 38 1 -0.000001525 -0.000000012 -0.000000752 39 1 -0.000001473 -0.000000142 -0.000000673 40 1 0.000000124 -0.000000660 0.000000305 41 1 0.000000090 -0.000000480 0.000000210 42 1 0.000000598 -0.000000859 0.000000611 43 1 -0.000000111 -0.000001027 0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001879 RMS 0.000000652 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 0.000000053 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 106 109 111 116 117 118 124 160 173 DE= 1.14D-11 DEPred=-4.76D-12 R=-2.39D+00 Trust test=-2.39D+00 RLast= 8.08D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00032 0.00201 0.00300 0.00339 0.00734 Eigenvalues --- 0.01041 0.01319 0.01496 0.01657 0.01830 Eigenvalues --- 0.01876 0.01936 0.01991 0.02013 0.02037 Eigenvalues --- 0.02118 0.02158 0.02170 0.02183 0.02209 Eigenvalues --- 0.02226 0.02233 0.02294 0.02305 0.02419 Eigenvalues --- 0.02492 0.02516 0.02590 0.02710 0.02791 Eigenvalues --- 0.02970 0.03367 0.03733 0.03882 0.05535 Eigenvalues --- 0.05607 0.05820 0.06255 0.06730 0.07093 Eigenvalues --- 0.07403 0.07769 0.09079 0.09726 0.12428 Eigenvalues --- 0.12987 0.14117 0.15217 0.15735 0.15854 Eigenvalues --- 0.15936 0.15958 0.16002 0.16015 0.16103 Eigenvalues --- 0.16400 0.17398 0.19292 0.20509 0.21157 Eigenvalues --- 0.21989 0.22285 0.22642 0.22744 0.23657 Eigenvalues --- 0.24028 0.24239 0.24293 0.24430 0.24988 Eigenvalues --- 0.25150 0.25595 0.25916 0.26205 0.28206 Eigenvalues --- 0.28876 0.29634 0.30131 0.31673 0.32135 Eigenvalues --- 0.33066 0.33641 0.34394 0.34874 0.35059 Eigenvalues --- 0.35183 0.35331 0.35397 0.35449 0.35481 Eigenvalues --- 0.35519 0.35572 0.35708 0.35791 0.35986 Eigenvalues --- 0.36014 0.36189 0.36406 0.40657 0.41862 Eigenvalues --- 0.42764 0.43103 0.45092 0.46117 0.46891 Eigenvalues --- 0.46946 0.47121 0.48384 0.49258 0.50289 Eigenvalues --- 0.50771 0.51149 0.51649 0.52757 0.53788 Eigenvalues --- 0.55710 0.56340 0.56980 0.60049 0.61014 Eigenvalues --- 0.64739 0.66965 1.31644 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-6.16963659D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.08740 0.91260 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001754 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.24083 0.00000 0.00000 -0.00000 0.00000 3.24083 R3 2.54101 0.00000 0.00000 -0.00000 0.00000 2.54101 R4 2.55794 0.00000 -0.00000 -0.00000 -0.00000 2.55794 R5 1.85483 0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60610 0.00000 0.00000 -0.00000 0.00000 2.60610 R7 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49689 -0.00000 0.00000 -0.00000 0.00000 2.49689 R9 2.56053 0.00000 -0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53144 -0.00000 -0.00000 0.00000 -0.00000 2.53144 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 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0.00000 0.00000 2.51985 R32 2.79168 -0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 -0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 -0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 -0.00000 0.00000 -0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 -0.00000 0.00000 0.00000 2.04781 R41 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 0.00000 -0.00000 0.00000 2.04793 R43 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R44 2.70927 -0.00000 0.00000 -0.00000 0.00000 2.70927 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 0.00000 0.00000 -0.00000 0.00000 1.55364 A2 1.86980 0.00000 0.00000 -0.00000 0.00000 1.86980 A3 1.79678 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0.00000 -0.00000 0.00000 0.00000 3.04230 D55 -2.52081 -0.00000 -0.00000 0.00000 -0.00000 -2.52081 D56 0.49078 -0.00000 -0.00000 0.00000 -0.00000 0.49078 D57 1.19138 -0.00000 -0.00000 0.00000 -0.00000 1.19138 D58 -2.08021 -0.00000 -0.00000 0.00000 -0.00000 -2.08021 D59 -0.21487 0.00000 -0.00000 0.00000 -0.00000 -0.21488 D60 -2.56671 0.00000 -0.00000 0.00000 -0.00000 -2.56671 D61 2.31336 0.00000 0.00000 -0.00000 -0.00000 2.31336 D62 -0.03848 0.00000 0.00000 -0.00000 -0.00000 -0.03848 D63 3.13313 0.00000 -0.00000 0.00000 -0.00000 3.13313 D64 -0.20400 -0.00000 -0.00000 0.00000 -0.00000 -0.20400 D65 -0.02304 0.00000 0.00000 -0.00000 0.00000 -0.02304 D66 2.92301 -0.00000 0.00000 -0.00000 0.00000 2.92301 D67 -2.84901 -0.00000 0.00000 -0.00000 -0.00000 -2.84901 D68 0.46869 0.00000 0.00000 -0.00000 -0.00000 0.46869 D69 0.48420 0.00000 0.00000 -0.00000 -0.00000 0.48420 D70 -2.48129 0.00000 0.00000 -0.00000 -0.00000 -2.48129 D71 -0.25702 0.00000 -0.00000 0.00000 0.00000 -0.25702 D72 2.69608 0.00000 -0.00000 0.00000 0.00000 2.69608 D73 2.76701 -0.00000 0.00000 -0.00000 0.00000 2.76701 D74 -0.24008 -0.00000 0.00000 -0.00000 -0.00000 -0.24008 D75 -0.09112 0.00000 -0.00001 0.00001 -0.00000 -0.09113 D76 3.02336 -0.00000 -0.00001 0.00001 -0.00000 3.02336 D77 1.24786 0.00000 -0.00001 0.00001 -0.00000 1.24785 D78 -1.92084 -0.00000 -0.00001 0.00001 -0.00000 -1.92084 D79 -2.68773 0.00000 -0.00001 0.00001 -0.00000 -2.68773 D80 0.42676 0.00000 -0.00001 0.00001 -0.00000 0.42676 D81 0.00534 -0.00000 0.00000 0.00000 0.00000 0.00534 D82 -3.13558 0.00000 0.00000 -0.00000 -0.00000 -3.13558 D83 3.13998 -0.00000 0.00000 0.00000 0.00000 3.13998 D84 -0.00094 0.00000 0.00000 -0.00000 0.00000 -0.00094 D85 3.14124 0.00000 0.00003 -0.00000 0.00003 3.14127 D86 -0.00036 0.00000 0.00003 -0.00000 0.00003 -0.00033 D87 -0.00106 0.00000 0.00003 -0.00000 0.00003 -0.00103 D88 3.14052 0.00000 0.00003 -0.00000 0.00003 3.14056 D89 -3.14150 -0.00000 0.00000 0.00000 0.00000 -3.14150 D90 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D91 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D92 -3.14133 0.00000 0.00000 -0.00000 0.00000 -3.14133 D93 -3.14144 0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D94 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D95 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D96 -3.14151 0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00023 0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D98 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D99 3.14121 -0.00000 -0.00000 0.00000 -0.00000 3.14120 D100 -0.00026 -0.00000 -0.00000 0.00000 -0.00000 -0.00026 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 0.00000 -0.00000 0.00000 -3.14127 D103 3.14158 -0.00000 -0.00000 0.00000 -0.00000 3.14158 D104 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 -0.00000 0.00000 0.00000 3.14151 D108 -0.00022 -0.00000 -0.00000 0.00000 -0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 -0.00000 0.00000 -0.00026 D110 3.14140 0.00000 0.00000 -0.00000 0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 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=-2.325152D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732993 5.276212 7.319067 2 9 0 -1.124208 7.878447 3.771805 3 9 0 3.834168 9.718467 3.960923 4 8 0 3.139129 5.677424 4.877603 5 1 0 3.376308 5.429707 3.957933 6 7 0 5.318610 7.406517 0.969544 7 7 0 4.495078 6.001969 2.519034 8 7 0 4.997053 7.113089 3.110126 9 7 0 2.016968 7.547539 8.471806 10 7 0 -0.448149 9.374183 15.437713 11 6 0 4.708244 6.228163 1.237131 12 6 0 5.478262 7.936416 2.169357 13 6 0 4.934062 7.260075 4.554958 14 6 0 3.530427 6.987299 5.059258 15 6 0 2.380818 8.044521 4.920499 16 6 0 1.044593 7.520285 4.566455 17 6 0 0.090868 8.347853 4.105458 18 6 0 0.283483 9.778383 4.193804 19 6 0 1.558956 10.217543 4.182591 20 6 0 2.589614 9.395878 4.384313 21 6 0 3.039591 7.615148 6.291357 22 6 0 2.290486 6.927907 7.363241 23 6 0 1.090007 5.482131 8.895549 24 6 0 1.333200 6.743667 9.357343 25 6 0 0.942604 7.293538 10.668629 26 6 0 0.246691 6.522411 11.606442 27 6 0 -0.113129 7.052099 12.832613 28 6 0 0.221094 8.374175 13.142838 29 6 0 0.916026 9.154788 12.215147 30 6 0 1.270719 8.614343 10.991083 31 6 0 -0.149290 8.927526 14.412509 32 1 0 4.413385 5.519016 0.476972 33 1 0 5.925099 8.892302 2.399090 34 1 0 0.837679 6.466703 4.694719 35 1 0 -0.579310 10.398618 4.430595 36 1 0 3.646651 8.420305 6.691227 37 1 0 0.580420 4.667287 9.387222 38 1 0 -0.020160 5.496146 11.383118 39 1 0 -0.652029 6.446631 13.551942 40 1 0 1.174891 10.179375 12.455864 41 1 0 1.808952 9.212634 10.267069 42 1 0 5.278741 8.256688 4.810838 43 1 0 5.595403 6.522589 5.016215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245788 0.000000 3 F 5.951949 5.292157 0.000000 4 O 2.845862 4.923751 4.201596 0.000000 5 H 3.744498 5.126950 4.313132 0.981535 0.000000 6 N 7.596795 7.041682 4.061653 4.797169 4.075633 7 N 5.585351 6.055326 4.040817 2.739850 1.910382 8 N 5.634127 6.204307 2.977273 2.938876 2.485832 9 N 2.562884 5.662728 5.325712 4.204148 5.167984 10 N 9.352174 11.780819 12.254529 11.749490 12.726771 11 C 6.837271 6.570046 4.512790 4.002309 3.132786 12 C 6.900959 6.794395 3.014707 4.231924 3.728378 13 C 4.671494 6.139898 2.757959 2.414678 2.476546 14 C 3.356386 4.910937 2.959371 1.379088 1.913834 15 C 3.719723 3.692192 2.415597 2.485965 2.958848 16 C 3.617545 2.337402 3.602832 2.807139 3.190252 17 C 4.739075 1.344647 3.988955 4.125444 4.396755 18 C 5.669029 2.401965 3.558818 5.043823 5.341552 19 C 5.855298 3.583222 2.339830 4.857228 5.126071 20 C 5.130130 4.058354 1.353601 3.791069 4.065858 21 C 2.869496 4.873878 3.238245 2.400704 3.214716 22 C 1.743802 5.045996 4.663255 2.909003 3.875530 23 C 1.714972 6.074358 7.058859 4.514524 5.441504 24 C 2.543192 6.206836 6.650235 4.946344 5.920676 25 C 3.989221 7.223573 7.696411 6.400978 7.377684 26 C 4.705708 8.068440 9.029880 7.372752 8.335958 27 C 6.079567 9.154418 10.069636 8.703396 9.673070 28 C 6.767535 9.480076 9.958363 9.170687 10.148288 29 C 6.299396 8.779614 8.772999 8.418658 9.386735 30 C 4.984026 7.641674 7.563961 7.034989 8.002537 31 C 8.197073 10.736648 11.212903 10.596759 11.574228 32 H 7.352395 6.862053 5.487148 4.584144 3.633262 33 H 7.406486 7.252929 2.737492 4.923424 4.573389 34 H 3.017625 2.587236 4.482340 2.439893 2.839516 35 H 6.318945 2.661237 4.490209 6.026298 6.368705 36 H 3.733844 5.619406 3.029018 3.327192 4.060500 37 H 2.444684 6.689560 8.096050 5.282426 6.154304 38 H 4.431526 8.051482 9.368714 7.234340 8.165401 39 H 6.775467 9.895662 11.082353 9.497827 10.454982 40 H 7.123143 9.273241 8.913373 9.030826 9.981002 41 H 4.918526 7.250651 6.642654 6.581293 7.521458 42 H 5.267521 6.497724 2.223948 3.351865 3.512623 43 H 4.666347 6.967070 3.798582 2.601307 2.690489 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197845 6.630634 6.149574 0.000000 10 N 15.698890 14.237260 13.664998 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830979 15.431862 12 C 1.321300 2.197955 1.339581 7.200878 14.602698 13 C 3.608950 2.433212 1.453655 4.892215 12.323636 14 C 4.483202 2.890356 2.442525 3.774906 11.368317 15 C 4.964647 3.795938 3.315072 3.604324 10.971912 16 C 5.587301 4.289879 4.231860 4.024676 11.128768 17 C 6.168416 5.236122 5.156159 4.838941 11.391396 18 C 6.432270 5.899465 5.522308 5.126688 11.274935 19 C 5.688632 5.399935 4.754821 5.073072 11.463747 20 C 4.802668 4.316095 3.553933 4.522376 11.463252 21 C 5.793027 4.353299 3.768813 2.409291 9.945570 22 C 7.090696 5.402215 5.044679 1.299104 8.870258 23 C 9.187268 7.247391 7.169110 2.303199 7.766203 24 C 9.310104 7.570340 7.251759 1.377652 6.860300 25 C 10.641168 8.983547 8.579166 2.458619 5.385856 26 C 11.817344 10.044930 9.752036 3.743088 4.826390 27 C 13.052273 11.344966 10.983826 4.878465 3.505832 28 C 13.232919 11.694423 11.182819 5.072183 2.591206 29 C 12.202573 10.805762 10.184534 4.219944 3.506286 30 C 10.875454 9.433800 8.845835 2.835792 4.827462 31 C 14.591940 13.098999 12.550733 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589242 16.196314 33 H 2.149183 3.226976 2.128954 7.345730 14.520888 34 H 5.902451 4.280905 4.497681 4.101867 11.203514 35 H 7.464382 6.980974 6.605616 5.585758 11.055466 36 H 6.046559 4.896465 4.044340 2.566720 9.704550 37 H 10.040475 8.017352 8.055465 3.346268 7.734421 38 H 11.857255 9.960683 9.809654 4.102906 5.626907 39 H 13.960182 12.182590 11.890661 5.843230 3.488303 40 H 12.521769 11.278960 10.552433 4.848543 3.489129 41 H 10.100680 8.806570 8.111344 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954265 12.123388 43 H 4.151324 2.778069 2.083239 5.079058 12.379973 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070896 3.611981 1.516217 0.000000 15 C 4.720516 4.144229 2.695929 1.567984 0.000000 16 C 5.116279 5.057337 3.898180 2.589653 1.478400 17 C 5.834427 5.739493 4.984158 3.819870 2.449524 18 C 6.397225 5.871708 5.300961 4.368273 2.816590 19 C 5.874428 4.961614 4.502956 3.884549 2.437620 20 C 4.942446 3.921779 3.176037 2.672440 1.468761 21 C 5.500303 4.800127 2.594259 1.467374 1.580378 22 C 6.623022 6.177009 3.871083 2.617121 2.687373 23 C 8.502915 8.397735 6.064534 4.789396 4.902352 24 C 8.808775 8.382800 6.024598 4.833291 4.740813 25 C 10.211181 9.655211 7.301358 6.185116 5.972724 26 C 11.292238 10.882431 8.499354 7.339255 7.181444 27 C 12.584901 12.072726 9.697266 8.585148 8.355012 28 C 12.902936 12.175662 9.859258 8.844173 8.507640 29 C 11.977600 11.100285 8.855114 7.920850 7.522646 30 C 10.613671 9.797237 7.528468 6.552870 6.197500 31 C 14.299398 13.510974 11.215711 10.236607 9.863032 32 H 1.080589 3.137188 4.464567 4.892117 5.500403 33 H 3.150956 1.079889 2.879946 4.054625 4.431497 34 H 5.195487 5.483842 4.174844 2.766731 2.218504 35 H 7.453129 6.918801 6.345328 5.377941 3.813677 36 H 5.973243 4.902678 2.750855 2.174934 2.208852 37 H 9.268185 9.315237 7.001966 5.728549 5.882070 38 H 11.217607 11.003678 8.618557 7.404148 7.350125 39 H 13.432604 13.013961 10.621292 9.482139 9.287262 40 H 12.407926 11.373746 9.223773 8.393312 7.924240 41 H 9.942472 8.981398 6.797574 5.919197 5.502484 42 H 4.148706 2.668296 1.085134 2.174779 2.907749 43 H 3.892969 3.180759 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446141 0.000000 19 C 2.772565 2.378439 1.349006 0.000000 20 C 2.436824 2.723940 2.345387 1.333447 0.000000 21 C 2.638996 3.742990 4.083558 3.662190 2.647697 22 C 3.118522 4.179440 4.711540 4.633937 3.879997 23 C 4.785101 5.670592 6.419865 6.697463 6.157718 24 C 4.861999 5.630195 6.080588 6.236733 5.774412 25 C 6.107237 6.701660 6.966510 7.141315 6.828258 26 C 7.154985 7.721482 8.096290 8.395808 8.118205 27 C 8.359958 8.825182 9.067467 9.361559 9.174525 28 C 8.658039 9.038357 9.058748 9.245210 9.130473 29 C 7.822444 8.191404 8.070374 8.128023 8.011304 30 C 6.521038 6.991058 6.966536 7.000635 6.782307 31 C 10.017508 10.326132 10.263196 10.451482 10.406040 32 H 5.663718 6.312874 7.000938 6.629897 5.798578 33 H 5.513550 6.102980 5.986148 4.899015 3.914097 34 H 1.081342 2.108004 3.394890 3.853740 3.427200 35 H 3.307615 2.181855 1.088657 2.160202 3.324110 36 H 3.477844 4.397163 4.403680 3.725827 2.718625 37 H 5.620930 6.456257 7.292672 7.671444 7.171160 38 H 7.190113 7.817217 8.373529 8.754015 8.426274 39 H 9.207076 9.664503 9.977501 10.338906 10.161287 40 H 8.326494 8.617358 8.319678 8.282271 8.231965 41 H 5.995439 6.454852 6.287422 6.171970 5.937157 42 H 4.304651 5.236401 5.258221 4.251641 2.951455 43 H 4.680550 5.870346 6.284349 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365237 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447338 6.306966 5.211373 4.269112 2.794650 29 C 6.478526 5.512634 4.953627 3.762258 2.420058 30 C 5.120031 4.128586 3.772886 2.484439 1.398628 31 C 8.822948 7.722899 6.621440 5.702782 4.228332 32 H 6.331521 7.342505 9.050891 9.478834 10.911696 33 H 5.010691 6.458487 8.786999 8.609266 9.786040 34 H 2.952388 3.073169 4.322039 4.697054 6.031771 35 H 4.930171 5.374196 6.847940 6.425668 7.132378 36 H 1.084756 2.125568 4.475302 3.907857 4.939757 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228583 6.869501 5.064282 4.650165 3.402000 40 H 6.932063 6.144217 5.894671 4.629253 3.402384 41 H 4.457882 3.726133 4.039134 2.673899 2.143534 42 H 2.759947 4.148505 6.475224 6.207031 7.351426 43 H 3.058079 4.073732 6.035758 6.087745 7.361568 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433682 2.452539 3.717616 32 H 11.926157 13.247699 13.643731 12.776350 11.401926 33 H 11.074115 12.194464 12.175067 11.023370 9.775625 34 H 6.937167 8.214137 8.682704 7.986788 6.666639 35 H 8.197563 9.055961 8.980100 8.023864 7.046009 36 H 6.270651 7.329704 7.304783 6.205600 4.916448 37 H 2.911666 4.247242 5.289120 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631887 9.740235 9.747607 8.640814 7.374794 43 H 8.487627 9.693493 9.917337 8.980516 7.666640 31 32 33 34 35 31 C 0.000000 32 H 15.054406 0.000000 33 H 13.461860 4.166399 0.000000 34 H 10.072994 5.610095 6.085662 0.000000 35 H 10.098893 8.023008 6.978777 4.187789 0.000000 36 H 8.618854 6.900893 4.882268 3.961430 5.184874 37 H 6.628396 9.737023 9.759628 5.032262 7.665591 38 H 4.579111 11.772886 11.295695 6.812675 8.525518 39 H 2.673605 14.052535 13.176724 8.981650 9.940949 40 H 2.673769 13.255211 11.196416 8.610053 8.217678 41 H 4.593547 10.782944 8.885402 6.287654 6.416758 42 H 11.050142 5.198662 2.576492 4.789631 6.248937 43 H 11.272780 4.796775 3.545925 4.768901 7.313934 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634007 2.243057 0.000000 39 H 8.333274 4.693601 2.450812 0.000000 40 H 6.514212 6.336645 4.950915 4.297953 0.000000 41 H 4.097751 4.789948 4.289929 4.949505 2.475368 42 H 2.495266 7.476718 8.882218 10.717148 8.887336 43 H 3.194468 6.906367 8.551349 10.578035 9.394753 41 42 43 41 H 0.000000 42 H 6.536339 0.000000 43 H 7.010351 1.774698 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): 0.3202118 0.0637648 0.0616382 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 2859.4096731430 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000026 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1970 742. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3199 1095. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000001034 0.000000054 -0.000000522 2 9 0.000000711 0.000001947 -0.000000435 3 9 0.000001331 -0.000000119 0.000000677 4 8 -0.000000425 -0.000000032 -0.000000241 5 1 -0.000000408 0.000000069 -0.000000208 6 7 0.000000891 -0.000000135 0.000000429 7 7 0.000000090 -0.000000047 0.000000099 8 7 0.000000397 -0.000000493 0.000000392 9 7 -0.000000280 -0.000000232 0.000000030 10 7 -0.000000652 -0.000000583 -0.000000079 11 6 0.000000360 0.000000075 0.000000185 12 6 0.000000870 -0.000000459 0.000000585 13 6 0.000000264 -0.000000666 0.000000328 14 6 0.000000074 -0.000000229 0.000000097 15 6 0.000000568 0.000000341 0.000000152 16 6 0.000000344 0.000000888 -0.000000203 17 6 0.000000602 0.000001366 -0.000000250 18 6 0.000001360 0.000001303 0.000000104 19 6 0.000001516 0.000000677 0.000000416 20 6 0.000001078 0.000000395 0.000000398 21 6 0.000000102 -0.000000197 0.000000106 22 6 -0.000000346 -0.000000166 -0.000000052 23 6 -0.000001106 0.000000073 -0.000000550 24 6 -0.000000777 -0.000000129 -0.000000342 25 6 -0.000000715 -0.000000228 -0.000000263 26 6 -0.000001188 -0.000000107 -0.000000524 27 6 -0.000001169 -0.000000198 -0.000000468 28 6 -0.000000689 -0.000000414 -0.000000147 29 6 -0.000000219 -0.000000517 0.000000111 30 6 -0.000000226 -0.000000435 0.000000058 31 6 -0.000000656 -0.000000478 -0.000000137 32 1 0.000000193 0.000000314 -0.000000042 33 1 0.000001256 -0.000000638 0.000000851 34 1 -0.000000109 0.000000916 -0.000000421 35 1 0.000001531 0.000001564 0.000000113 36 1 0.000000369 -0.000000538 0.000000414 37 1 -0.000001558 0.000000177 -0.000000816 38 1 -0.000001564 0.000000034 -0.000000752 39 1 -0.000001531 -0.000000122 -0.000000669 40 1 0.000000157 -0.000000662 0.000000341 41 1 0.000000122 -0.000000503 0.000000251 42 1 0.000000607 -0.000000845 0.000000632 43 1 -0.000000140 -0.000001022 0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001947 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000020 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 106 109 111 116 117 118 124 160 174 DE= -4.05D-11 DEPred=-2.33D-11 R= 1.74D+00 Trust test= 1.74D+00 RLast= 6.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00085 0.00207 0.00301 0.00330 0.00734 Eigenvalues --- 0.01009 0.01295 0.01474 0.01665 0.01821 Eigenvalues --- 0.01876 0.01927 0.01979 0.02013 0.02036 Eigenvalues --- 0.02114 0.02153 0.02170 0.02184 0.02207 Eigenvalues --- 0.02228 0.02233 0.02284 0.02299 0.02420 Eigenvalues --- 0.02483 0.02496 0.02580 0.02716 0.02806 Eigenvalues --- 0.02954 0.03453 0.03674 0.03878 0.05320 Eigenvalues --- 0.05611 0.05648 0.06111 0.06714 0.06976 Eigenvalues --- 0.07228 0.07728 0.09033 0.09710 0.12358 Eigenvalues --- 0.12927 0.13730 0.15061 0.15726 0.15853 Eigenvalues --- 0.15933 0.15954 0.16002 0.16014 0.16095 Eigenvalues --- 0.16413 0.17410 0.19375 0.20351 0.20937 Eigenvalues --- 0.21895 0.22158 0.22620 0.22679 0.23611 Eigenvalues --- 0.23889 0.24158 0.24238 0.24427 0.24965 Eigenvalues --- 0.24991 0.25434 0.25637 0.26300 0.28187 Eigenvalues --- 0.28729 0.29607 0.30048 0.31762 0.31957 Eigenvalues --- 0.32755 0.33470 0.34350 0.34884 0.35050 Eigenvalues --- 0.35159 0.35345 0.35380 0.35401 0.35478 Eigenvalues --- 0.35505 0.35573 0.35702 0.35795 0.35951 Eigenvalues --- 0.36018 0.36145 0.36315 0.40494 0.41821 Eigenvalues --- 0.42760 0.42964 0.43747 0.46086 0.46255 Eigenvalues --- 0.46958 0.47007 0.48262 0.49257 0.50206 Eigenvalues --- 0.50576 0.51070 0.51528 0.52647 0.53512 Eigenvalues --- 0.55216 0.55846 0.56910 0.59758 0.60914 Eigenvalues --- 0.64724 0.66588 1.29391 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-6.28559831D-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: 0.78067 0.21933 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000401 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.24083 -0.00000 -0.00000 0.00000 0.00000 3.24083 R3 2.54101 -0.00000 -0.00000 -0.00000 -0.00000 2.54101 R4 2.55794 -0.00000 0.00000 0.00000 0.00000 2.55794 R5 1.85483 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60610 0.00000 -0.00000 0.00000 0.00000 2.60610 R7 2.55824 -0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49689 0.00000 -0.00000 0.00000 0.00000 2.49689 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 -0.00000 -0.00000 2.49263 R11 2.53144 0.00000 0.00000 0.00000 0.00000 2.53144 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60338 -0.00000 -0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 0.00000 0.00000 -0.00000 0.00000 2.86524 R19 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06492 -0.00000 -0.00000 -0.00000 -0.00000 2.06492 R21 2.96306 0.00000 0.00000 -0.00000 -0.00000 2.96306 R22 2.77293 0.00000 0.00000 0.00000 0.00000 2.77293 R23 2.79377 0.00000 0.00000 0.00000 0.00000 2.79377 R24 2.77556 0.00000 0.00000 0.00000 0.00000 2.77556 R25 2.98648 -0.00000 -0.00000 -0.00000 -0.00000 2.98648 R26 2.54024 0.00000 0.00000 0.00000 0.00000 2.54024 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73281 -0.00000 0.00000 0.00000 0.00000 2.73281 R29 2.54925 -0.00000 -0.00000 -0.00000 -0.00000 2.54925 R30 2.05726 -0.00000 -0.00000 -0.00000 -0.00000 2.05726 R31 2.51985 -0.00000 -0.00000 -0.00000 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-0.00000 2.69608 D73 2.76701 -0.00000 -0.00000 0.00000 0.00000 2.76701 D74 -0.24008 -0.00000 0.00000 0.00000 0.00000 -0.24008 D75 -0.09113 -0.00000 0.00000 0.00000 0.00000 -0.09113 D76 3.02336 0.00000 0.00000 0.00000 0.00000 3.02336 D77 1.24785 -0.00000 0.00000 0.00000 0.00000 1.24786 D78 -1.92084 0.00000 0.00000 0.00000 0.00000 -1.92084 D79 -2.68773 -0.00000 0.00000 0.00000 0.00000 -2.68773 D80 0.42676 0.00000 0.00000 0.00000 0.00000 0.42676 D81 0.00534 -0.00000 -0.00000 -0.00000 -0.00000 0.00534 D82 -3.13558 -0.00000 0.00000 -0.00000 -0.00000 -3.13558 D83 3.13998 -0.00000 -0.00000 -0.00000 -0.00000 3.13998 D84 -0.00094 -0.00000 -0.00000 0.00000 -0.00000 -0.00094 D85 3.14127 -0.00000 -0.00001 0.00000 -0.00001 3.14126 D86 -0.00033 -0.00000 -0.00001 0.00000 -0.00001 -0.00034 D87 -0.00103 -0.00000 -0.00001 -0.00000 -0.00001 -0.00103 D88 3.14056 -0.00000 -0.00001 -0.00000 -0.00001 3.14055 D89 -3.14150 0.00000 -0.00000 0.00000 -0.00000 -3.14150 D90 0.00025 0.00000 -0.00000 0.00000 -0.00000 0.00025 D91 0.00010 0.00000 -0.00000 -0.00000 -0.00000 0.00010 D92 -3.14133 -0.00000 -0.00000 0.00000 -0.00000 -3.14133 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 D95 0.00014 0.00000 0.00000 -0.00000 0.00000 0.00014 D96 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D98 3.14149 -0.00000 -0.00000 0.00000 0.00000 3.14149 D99 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D100 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D101 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14158 0.00000 0.00000 -0.00000 0.00000 3.14158 D104 0.00019 0.00000 0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 0.00000 -0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 D108 -0.00022 0.00000 0.00000 -0.00000 0.00000 -0.00022 D109 -0.00026 -0.00000 -0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 0.00000 0.00000 3.14148 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 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 NO Predicted change in Energy=-1.675159D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732998 5.276211 7.319069 2 9 0 -1.124208 7.878445 3.771808 3 9 0 3.834167 9.718468 3.960923 4 8 0 3.139130 5.677424 4.877603 5 1 0 3.376310 5.429707 3.957933 6 7 0 5.318607 7.406518 0.969542 7 7 0 4.495079 6.001969 2.519034 8 7 0 4.997052 7.113089 3.110125 9 7 0 2.016969 7.547539 8.471806 10 7 0 -0.448153 9.374184 15.437711 11 6 0 4.708243 6.228163 1.237130 12 6 0 5.478259 7.936417 2.169355 13 6 0 4.934062 7.260076 4.554957 14 6 0 3.530429 6.987299 5.059257 15 6 0 2.380818 8.044520 4.920500 16 6 0 1.044594 7.520285 4.566456 17 6 0 0.090868 8.347851 4.105460 18 6 0 0.283482 9.778382 4.193807 19 6 0 1.558955 10.217542 4.182593 20 6 0 2.589613 9.395878 4.384314 21 6 0 3.039592 7.615148 6.291358 22 6 0 2.290489 6.927907 7.363242 23 6 0 1.090012 5.482129 8.895550 24 6 0 1.333202 6.743666 9.357344 25 6 0 0.942604 7.293538 10.668629 26 6 0 0.246685 6.522413 11.606439 27 6 0 -0.113136 7.052102 12.832610 28 6 0 0.221092 8.374176 13.142837 29 6 0 0.916030 9.154787 12.215149 30 6 0 1.270724 8.614341 10.991085 31 6 0 -0.149293 8.927528 14.412507 32 1 0 4.413384 5.519015 0.476972 33 1 0 5.925095 8.892304 2.399087 34 1 0 0.837681 6.466702 4.694720 35 1 0 -0.579310 10.398616 4.430600 36 1 0 3.646652 8.420306 6.691227 37 1 0 0.580426 4.667285 9.387224 38 1 0 -0.020170 5.496150 11.383113 39 1 0 -0.652041 6.446635 13.551937 40 1 0 1.174899 10.179372 12.455867 41 1 0 1.808962 9.212630 10.267073 42 1 0 5.278742 8.256689 4.810836 43 1 0 5.595404 6.522591 5.016213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245789 0.000000 3 F 5.951950 5.292157 0.000000 4 O 2.845863 4.923751 4.201596 0.000000 5 H 3.744498 5.126950 4.313132 0.981535 0.000000 6 N 7.596795 7.041681 4.061654 4.797168 4.075632 7 N 5.585351 6.055327 4.040818 2.739849 1.910381 8 N 5.634126 6.204306 2.977273 2.938875 2.485831 9 N 2.562884 5.662726 5.325712 4.204149 5.167984 10 N 9.352174 11.780814 12.254529 11.749490 12.726772 11 C 6.837270 6.570046 4.512791 4.002308 3.132785 12 C 6.900959 6.794394 3.014707 4.231924 3.728377 13 C 4.671493 6.139897 2.757959 2.414678 2.476546 14 C 3.356386 4.910937 2.959371 1.379088 1.913834 15 C 3.719723 3.692192 2.415598 2.485965 2.958849 16 C 3.617547 2.337401 3.602832 2.807139 3.190253 17 C 4.739077 1.344647 3.988955 4.125444 4.396755 18 C 5.669030 2.401965 3.558818 5.043823 5.341553 19 C 5.855299 3.583222 2.339830 4.857228 5.126072 20 C 5.130131 4.058354 1.353602 3.791069 4.065858 21 C 2.869496 4.873878 3.238245 2.400704 3.214716 22 C 1.743802 5.045996 4.663256 2.909003 3.875531 23 C 1.714972 6.074359 7.058860 4.514524 5.441504 24 C 2.543192 6.206834 6.650235 4.946344 5.920677 25 C 3.989221 7.223570 7.696411 6.400979 7.377684 26 C 4.705708 8.068433 9.029879 7.372752 8.335958 27 C 6.079567 9.154411 10.069635 8.703396 9.673070 28 C 6.767535 9.480072 9.958363 9.170688 10.148289 29 C 6.299396 8.779614 8.772999 8.418658 9.386736 30 C 4.984026 7.641675 7.563961 7.034989 8.002537 31 C 8.197073 10.736643 11.212902 10.596759 11.574228 32 H 7.352395 6.862053 5.487149 4.584143 3.633261 33 H 7.406486 7.252926 2.737491 4.923423 4.573388 34 H 3.017626 2.587236 4.482340 2.439893 2.839516 35 H 6.318945 2.661237 4.490209 6.026298 6.368705 36 H 3.733844 5.619406 3.029018 3.327192 4.060500 37 H 2.444684 6.689561 8.096050 5.282427 6.154304 38 H 4.431526 8.051471 9.368713 7.234341 8.165402 39 H 6.775467 9.895652 11.082351 9.497828 10.454983 40 H 7.123143 9.273243 8.913373 9.030826 9.981002 41 H 4.918526 7.250656 6.642654 6.581293 7.521458 42 H 5.267521 6.497724 2.223948 3.351866 3.512622 43 H 4.666346 6.967070 3.798582 2.601307 2.690488 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197845 6.630634 6.149574 0.000000 10 N 15.698890 14.237261 13.664999 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830979 15.431862 12 C 1.321300 2.197955 1.339581 7.200878 14.602699 13 C 3.608950 2.433212 1.453655 4.892216 12.323637 14 C 4.483202 2.890356 2.442524 3.774906 11.368317 15 C 4.964647 3.795939 3.315072 3.604324 10.971910 16 C 5.587300 4.289879 4.231860 4.024675 11.128765 17 C 6.168415 5.236123 5.156159 4.838940 11.391392 18 C 6.432270 5.899466 5.522309 5.126687 11.274930 19 C 5.688632 5.399936 4.754821 5.073070 11.463744 20 C 4.802669 4.316096 3.553934 4.522375 11.463250 21 C 5.793027 4.353299 3.768813 2.409291 9.945570 22 C 7.090696 5.402215 5.044679 1.299104 8.870258 23 C 9.187268 7.247391 7.169110 2.303199 7.766203 24 C 9.310104 7.570340 7.251759 1.377652 6.860300 25 C 10.641168 8.983547 8.579166 2.458619 5.385856 26 C 11.817343 10.044931 9.752037 3.743088 4.826390 27 C 13.052273 11.344967 10.983827 4.878465 3.505831 28 C 13.232919 11.694423 11.182820 5.072183 2.591206 29 C 12.202573 10.805762 10.184534 4.219944 3.506286 30 C 10.875454 9.433800 8.845835 2.835792 4.827462 31 C 14.591940 13.099000 12.550733 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589242 16.196314 33 H 2.149183 3.226976 2.128954 7.345730 14.520889 34 H 5.902449 4.280905 4.497681 4.101866 11.203512 35 H 7.464382 6.980975 6.605616 5.585755 11.055459 36 H 6.046559 4.896465 4.044340 2.566720 9.704550 37 H 10.040474 8.017351 8.055465 3.346268 7.734421 38 H 11.857255 9.960683 9.809655 4.102906 5.626907 39 H 13.960182 12.182591 11.890663 5.843230 3.488302 40 H 12.521769 11.278960 10.552433 4.848543 3.489129 41 H 10.100680 8.806570 8.111344 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954266 12.123390 43 H 4.151324 2.778069 2.083239 5.079059 12.379975 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481926 2.538638 0.000000 14 C 4.070896 3.611981 1.516217 0.000000 15 C 4.720516 4.144228 2.695929 1.567984 0.000000 16 C 5.116279 5.057336 3.898180 2.589653 1.478400 17 C 5.834427 5.739491 4.984158 3.819870 2.449525 18 C 6.397226 5.871707 5.300961 4.368273 2.816590 19 C 5.874429 4.961613 4.502956 3.884548 2.437619 20 C 4.942446 3.921778 3.176037 2.672440 1.468761 21 C 5.500303 4.800127 2.594259 1.467374 1.580378 22 C 6.623022 6.177009 3.871083 2.617121 2.687373 23 C 8.502915 8.397734 6.064534 4.789396 4.902352 24 C 8.808774 8.382800 6.024599 4.833291 4.740812 25 C 10.211181 9.655212 7.301359 6.185116 5.972723 26 C 11.292238 10.882432 8.499356 7.339256 7.181442 27 C 12.584900 12.072726 9.697268 8.585148 8.355009 28 C 12.902936 12.175662 9.859260 8.844173 8.507639 29 C 11.977600 11.100285 8.855115 7.920850 7.522645 30 C 10.613671 9.797237 7.528468 6.552870 6.197500 31 C 14.299398 13.510974 11.215712 10.236607 9.863030 32 H 1.080589 3.137188 4.464567 4.892117 5.500404 33 H 3.150956 1.079889 2.879946 4.054624 4.431496 34 H 5.195487 5.483840 4.174844 2.766731 2.218504 35 H 7.453130 6.918801 6.345327 5.377941 3.813677 36 H 5.973243 4.902679 2.750856 2.174935 2.208851 37 H 9.268184 9.315236 7.001966 5.728549 5.882071 38 H 11.217606 11.003679 8.618559 7.404149 7.350122 39 H 13.432603 13.013962 10.621294 9.482140 9.287259 40 H 12.407926 11.373746 9.223773 8.393312 7.924241 41 H 9.942472 8.981397 6.797572 5.919197 5.502485 42 H 4.148706 2.668296 1.085134 2.174779 2.907749 43 H 3.892969 3.180759 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446141 0.000000 19 C 2.772565 2.378438 1.349006 0.000000 20 C 2.436825 2.723940 2.345388 1.333446 0.000000 21 C 2.638997 3.742990 4.083558 3.662189 2.647697 22 C 3.118522 4.179440 4.711540 4.633937 3.879997 23 C 4.785102 5.670592 6.419866 6.697463 6.157718 24 C 4.861999 5.630194 6.080586 6.236731 5.774411 25 C 6.107235 6.701658 6.966507 7.141313 6.828257 26 C 7.154981 7.721476 8.096283 8.395803 8.118202 27 C 8.359954 8.825176 9.067460 9.361554 9.174522 28 C 8.658037 9.038354 9.058744 9.245207 9.130471 29 C 7.822444 8.191403 8.070373 8.128023 8.011304 30 C 6.521039 6.991059 6.966536 7.000635 6.782307 31 C 10.017506 10.326128 10.263191 10.451478 10.406038 32 H 5.663718 6.312874 7.000939 6.629898 5.798580 33 H 5.513548 6.102978 5.986146 4.899013 3.914096 34 H 1.081342 2.108004 3.394890 3.853740 3.427200 35 H 3.307615 2.181855 1.088657 2.160202 3.324110 36 H 3.477844 4.397163 4.403680 3.725827 2.718625 37 H 5.620931 6.456258 7.292673 7.671444 7.171161 38 H 7.190108 7.817209 8.373520 8.754008 8.426271 39 H 9.207071 9.664495 9.977492 10.338900 10.161283 40 H 8.326495 8.617360 8.319679 8.282271 8.231965 41 H 5.995442 6.454856 6.287426 6.171973 5.937159 42 H 4.304651 5.236401 5.258221 4.251641 2.951455 43 H 4.680550 5.870346 6.284349 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447338 6.306966 5.211373 4.269112 2.794650 29 C 6.478526 5.512634 4.953627 3.762258 2.420058 30 C 5.120031 4.128586 3.772886 2.484439 1.398628 31 C 8.822947 7.722898 6.621440 5.702782 4.228332 32 H 6.331521 7.342505 9.050891 9.478834 10.911696 33 H 5.010691 6.458487 8.786999 8.609266 9.786040 34 H 2.952388 3.073170 4.322040 4.697053 6.031770 35 H 4.930170 5.374195 6.847939 6.425665 7.132373 36 H 1.084756 2.125568 4.475302 3.907857 4.939758 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228584 6.869501 5.064282 4.650165 3.402000 40 H 6.932063 6.144216 5.894671 4.629253 3.402384 41 H 4.457882 3.726133 4.039134 2.673899 2.143534 42 H 2.759947 4.148505 6.475224 6.207032 7.351427 43 H 3.058079 4.073732 6.035758 6.087746 7.361570 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433682 2.452539 3.717616 32 H 11.926157 13.247699 13.643731 12.776350 11.401926 33 H 11.074116 12.194465 12.175068 11.023370 9.775625 34 H 6.937163 8.214134 8.682702 7.986788 6.666640 35 H 8.197554 9.055951 8.980094 8.023862 7.046008 36 H 6.270652 7.329705 7.304784 6.205600 4.916448 37 H 2.911666 4.247242 5.289120 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867357 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631890 9.740238 9.747608 8.640814 7.374794 43 H 8.487630 9.693496 9.917339 8.980516 7.666640 31 32 33 34 35 31 C 0.000000 32 H 15.054405 0.000000 33 H 13.461861 4.166399 0.000000 34 H 10.072992 5.610095 6.085660 0.000000 35 H 10.098886 8.023009 6.978775 4.187789 0.000000 36 H 8.618854 6.900893 4.882269 3.961430 5.184873 37 H 6.628396 9.737022 9.759628 5.032263 7.665591 38 H 4.579111 11.772885 11.295696 6.812670 8.525506 39 H 2.673605 14.052534 13.176725 8.981646 9.940937 40 H 2.673769 13.255212 11.196416 8.610054 8.217678 41 H 4.593547 10.782944 8.885401 6.287657 6.416762 42 H 11.050144 5.198662 2.576492 4.789631 6.248936 43 H 11.272782 4.796774 3.545925 4.768901 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634008 2.243057 0.000000 39 H 8.333275 4.693602 2.450812 0.000000 40 H 6.514212 6.336645 4.950915 4.297953 0.000000 41 H 4.097750 4.789948 4.289929 4.949505 2.475368 42 H 2.495267 7.476719 8.882221 10.717151 8.887335 43 H 3.194468 6.906367 8.551354 10.578040 9.394752 41 42 43 41 H 0.000000 42 H 6.536338 0.000000 43 H 7.010348 1.774698 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): 0.3202119 0.0637648 0.0616382 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 2859.4097009568 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1486. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2273 1530. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2670. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1162 218. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 A.U. after 2 cycles NFock= 2 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 -0.000001014 0.000000024 -0.000000499 2 9 0.000000719 0.000001954 -0.000000448 3 9 0.000001297 -0.000000132 0.000000683 4 8 -0.000000442 -0.000000030 -0.000000190 5 1 -0.000000403 0.000000079 -0.000000220 6 7 0.000000895 -0.000000130 0.000000395 7 7 0.000000098 0.000000017 0.000000070 8 7 0.000000331 -0.000000545 0.000000319 9 7 -0.000000306 -0.000000229 0.000000093 10 7 -0.000000622 -0.000000577 -0.000000112 11 6 0.000000332 0.000000004 0.000000244 12 6 0.000000936 -0.000000420 0.000000703 13 6 0.000000282 -0.000000650 0.000000317 14 6 0.000000078 -0.000000269 0.000000062 15 6 0.000000589 0.000000425 0.000000088 16 6 0.000000355 0.000000840 -0.000000169 17 6 0.000000534 0.000001372 -0.000000235 18 6 0.000001425 0.000001298 0.000000106 19 6 0.000001562 0.000000663 0.000000440 20 6 0.000001035 0.000000395 0.000000375 21 6 0.000000139 -0.000000205 0.000000137 22 6 -0.000000380 -0.000000160 -0.000000087 23 6 -0.000001196 0.000000129 -0.000000580 24 6 -0.000000674 -0.000000169 -0.000000341 25 6 -0.000000720 -0.000000235 -0.000000267 26 6 -0.000001147 -0.000000121 -0.000000503 27 6 -0.000001122 -0.000000186 -0.000000452 28 6 -0.000000691 -0.000000369 -0.000000109 29 6 -0.000000271 -0.000000528 0.000000111 30 6 -0.000000280 -0.000000408 0.000000036 31 6 -0.000000666 -0.000000532 -0.000000148 32 1 0.000000194 0.000000313 -0.000000059 33 1 0.000001267 -0.000000629 0.000000841 34 1 -0.000000105 0.000000906 -0.000000421 35 1 0.000001497 0.000001585 0.000000085 36 1 0.000000377 -0.000000538 0.000000412 37 1 -0.000001569 0.000000185 -0.000000830 38 1 -0.000001532 0.000000017 -0.000000738 39 1 -0.000001496 -0.000000144 -0.000000657 40 1 0.000000133 -0.000000650 0.000000320 41 1 0.000000091 -0.000000489 0.000000238 42 1 0.000000601 -0.000000849 0.000000635 43 1 -0.000000130 -0.000001016 0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001954 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000045 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 106 109 111 116 117 118 124 160 175 DE= -1.36D-11 DEPred=-1.68D-12 R= 8.14D+00 Trust test= 8.14D+00 RLast= 1.55D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00026 0.00207 0.00295 0.00326 0.00741 Eigenvalues --- 0.01043 0.01321 0.01487 0.01658 0.01830 Eigenvalues --- 0.01876 0.01934 0.01997 0.02016 0.02041 Eigenvalues --- 0.02118 0.02158 0.02170 0.02183 0.02209 Eigenvalues --- 0.02224 0.02233 0.02294 0.02304 0.02418 Eigenvalues --- 0.02490 0.02515 0.02591 0.02704 0.02798 Eigenvalues --- 0.02942 0.03388 0.03729 0.03889 0.05530 Eigenvalues --- 0.05611 0.05805 0.06276 0.06734 0.07077 Eigenvalues --- 0.07381 0.07761 0.09080 0.09729 0.12414 Eigenvalues --- 0.12967 0.14041 0.15182 0.15725 0.15859 Eigenvalues --- 0.15930 0.15956 0.16002 0.16014 0.16102 Eigenvalues --- 0.16403 0.17394 0.19291 0.20504 0.21157 Eigenvalues --- 0.21983 0.22252 0.22642 0.22770 0.23645 Eigenvalues --- 0.24050 0.24242 0.24287 0.24423 0.24990 Eigenvalues --- 0.25140 0.25587 0.25817 0.26324 0.28118 Eigenvalues --- 0.28826 0.29624 0.30211 0.31669 0.32029 Eigenvalues --- 0.33031 0.33666 0.34371 0.34878 0.35055 Eigenvalues --- 0.35170 0.35347 0.35395 0.35434 0.35481 Eigenvalues --- 0.35521 0.35571 0.35726 0.35830 0.35979 Eigenvalues --- 0.36022 0.36181 0.36350 0.40661 0.41873 Eigenvalues --- 0.42764 0.43035 0.45164 0.46114 0.46803 Eigenvalues --- 0.47012 0.47211 0.48260 0.49259 0.50326 Eigenvalues --- 0.50675 0.51233 0.51626 0.52691 0.53674 Eigenvalues --- 0.55725 0.56081 0.56933 0.60090 0.61159 Eigenvalues --- 0.64744 0.66876 1.31012 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-5.35294704D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21670 0.78330 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000335 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 -0.00000 0.00000 0.00000 3.29531 R2 3.24083 -0.00000 -0.00000 -0.00000 -0.00000 3.24083 R3 2.54101 -0.00000 0.00000 -0.00000 -0.00000 2.54101 R4 2.55794 -0.00000 -0.00000 -0.00000 -0.00000 2.55794 R5 1.85483 0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60610 0.00000 -0.00000 0.00000 0.00000 2.60610 R7 2.55824 0.00000 -0.00000 0.00000 0.00000 2.55824 R8 2.49689 0.00000 -0.00000 0.00000 0.00000 2.49689 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53144 -0.00000 -0.00000 -0.00000 -0.00000 2.53144 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60338 -0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 0.00000 -0.00000 2.18740 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R18 2.86524 0.00000 -0.00000 0.00000 0.00000 2.86524 R19 2.05061 0.00000 -0.00000 0.00000 0.00000 2.05061 R20 2.06492 -0.00000 0.00000 -0.00000 0.00000 2.06492 R21 2.96306 0.00000 0.00000 -0.00000 -0.00000 2.96306 R22 2.77293 0.00000 -0.00000 0.00000 0.00000 2.77293 R23 2.79377 0.00000 -0.00000 0.00000 0.00000 2.79377 R24 2.77556 -0.00000 -0.00000 0.00000 -0.00000 2.77556 R25 2.98648 0.00000 0.00000 -0.00000 0.00000 2.98648 R26 2.54024 0.00000 -0.00000 0.00000 0.00000 2.54024 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73281 0.00000 -0.00000 0.00000 0.00000 2.73281 R29 2.54925 -0.00000 0.00000 -0.00000 -0.00000 2.54925 R30 2.05726 0.00000 0.00000 -0.00000 0.00000 2.05726 R31 2.51985 -0.00000 0.00000 -0.00000 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D55 -2.52081 0.00000 -0.00000 0.00000 0.00000 -2.52081 D56 0.49078 0.00000 -0.00000 0.00000 0.00000 0.49078 D57 1.19138 0.00000 -0.00000 0.00000 0.00000 1.19138 D58 -2.08021 0.00000 0.00000 0.00000 0.00000 -2.08021 D59 -0.21488 0.00000 0.00000 0.00000 0.00000 -0.21487 D60 -2.56671 0.00000 0.00000 0.00000 0.00000 -2.56671 D61 2.31336 0.00000 0.00000 0.00000 0.00000 2.31336 D62 -0.03848 0.00000 -0.00000 0.00000 0.00000 -0.03848 D63 3.13313 -0.00000 -0.00000 0.00000 0.00000 3.13313 D64 -0.20400 0.00000 0.00000 0.00000 0.00000 -0.20400 D65 -0.02304 -0.00000 -0.00000 0.00000 0.00000 -0.02304 D66 2.92301 0.00000 0.00000 -0.00000 0.00000 2.92301 D67 -2.84901 0.00000 -0.00000 0.00000 0.00000 -2.84901 D68 0.46869 -0.00000 -0.00000 0.00000 0.00000 0.46869 D69 0.48420 -0.00000 -0.00000 0.00000 -0.00000 0.48420 D70 -2.48129 -0.00000 -0.00000 0.00000 -0.00000 -2.48129 D71 -0.25702 -0.00000 0.00000 -0.00000 0.00000 -0.25702 D72 2.69608 0.00000 0.00000 -0.00000 0.00000 2.69608 D73 2.76701 -0.00000 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0.00000 0.00010 D92 -3.14133 0.00000 0.00000 -0.00000 0.00000 -3.14133 D93 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D95 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D96 -3.14151 0.00000 -0.00000 0.00000 -0.00000 -3.14151 D97 -0.00023 0.00000 -0.00000 0.00000 -0.00000 -0.00023 D98 3.14149 0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14120 -0.00000 -0.00000 0.00000 -0.00000 3.14120 D100 -0.00026 -0.00000 -0.00000 0.00000 -0.00000 -0.00026 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 0.00000 -0.00000 0.00000 -3.14127 D103 3.14158 -0.00000 -0.00000 0.00000 -0.00000 3.14158 D104 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14151 -0.00000 -0.00000 0.00000 0.00000 3.14151 D108 -0.00022 -0.00000 -0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 -0.00000 0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 -0.00000 0.00000 3.14140 D111 3.14148 0.00000 -0.00000 0.00000 -0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00005 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=-4.309436D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732998 5.276210 7.319069 2 9 0 -1.124208 7.878448 3.771811 3 9 0 3.834168 9.718467 3.960921 4 8 0 3.139129 5.677424 4.877603 5 1 0 3.376308 5.429707 3.957932 6 7 0 5.318608 7.406517 0.969542 7 7 0 4.495076 6.001970 2.519033 8 7 0 4.997052 7.113088 3.110124 9 7 0 2.016969 7.547538 8.471806 10 7 0 -0.448156 9.374184 15.437710 11 6 0 4.708241 6.228163 1.237129 12 6 0 5.478261 7.936415 2.169355 13 6 0 4.934063 7.260075 4.554956 14 6 0 3.530429 6.987299 5.059257 15 6 0 2.380819 8.044521 4.920500 16 6 0 1.044594 7.520286 4.566457 17 6 0 0.090869 8.347854 4.105462 18 6 0 0.283484 9.778384 4.193809 19 6 0 1.558957 10.217542 4.182594 20 6 0 2.589615 9.395878 4.384314 21 6 0 3.039593 7.615147 6.291358 22 6 0 2.290489 6.927906 7.363242 23 6 0 1.090012 5.482129 8.895550 24 6 0 1.333202 6.743666 9.357343 25 6 0 0.942604 7.293538 10.668629 26 6 0 0.246690 6.522411 11.606441 27 6 0 -0.113132 7.052100 12.832611 28 6 0 0.221091 8.374176 13.142837 29 6 0 0.916024 9.154789 12.215146 30 6 0 1.270719 8.614343 10.991082 31 6 0 -0.149295 8.927528 14.412506 32 1 0 4.413381 5.519016 0.476971 33 1 0 5.925099 8.892301 2.399088 34 1 0 0.837680 6.466703 4.694721 35 1 0 -0.579308 10.398619 4.430602 36 1 0 3.646654 8.420305 6.691227 37 1 0 0.580426 4.667285 9.387224 38 1 0 -0.020161 5.496147 11.383116 39 1 0 -0.652033 6.446632 13.551940 40 1 0 1.174889 10.179375 12.455863 41 1 0 1.808954 9.212633 10.267069 42 1 0 5.278743 8.256688 4.810836 43 1 0 5.595404 6.522589 5.016212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245789 0.000000 3 F 5.951950 5.292157 0.000000 4 O 2.845862 4.923751 4.201596 0.000000 5 H 3.744498 5.126950 4.313131 0.981535 0.000000 6 N 7.596795 7.041684 4.061653 4.797169 4.075633 7 N 5.585351 6.055327 4.040816 2.739849 1.910381 8 N 5.634126 6.204307 2.977272 2.938875 2.485832 9 N 2.562884 5.662724 5.325713 4.204149 5.167984 10 N 9.352174 11.780809 12.254530 11.749490 12.726771 11 C 6.837270 6.570047 4.512789 4.002308 3.132786 12 C 6.900959 6.794397 3.014707 4.231924 3.728377 13 C 4.671493 6.139898 2.757959 2.414678 2.476546 14 C 3.356386 4.910938 2.959371 1.379088 1.913834 15 C 3.719724 3.692192 2.415597 2.485965 2.958848 16 C 3.617547 2.337401 3.602832 2.807139 3.190253 17 C 4.739077 1.344647 3.988955 4.125444 4.396755 18 C 5.669031 2.401965 3.558818 5.043824 5.341553 19 C 5.855299 3.583222 2.339830 4.857227 5.126071 20 C 5.130131 4.058354 1.353601 3.791069 4.065858 21 C 2.869496 4.873878 3.238246 2.400704 3.214716 22 C 1.743803 5.045995 4.663256 2.909003 3.875531 23 C 1.714972 6.074357 7.058861 4.514523 5.441504 24 C 2.543192 6.206832 6.650236 4.946344 5.920676 25 C 3.989221 7.223567 7.696412 6.400978 7.377684 26 C 4.705708 8.068433 9.029880 7.372752 8.335958 27 C 6.079567 9.154410 10.069636 8.703396 9.673070 28 C 6.767535 9.480068 9.958364 9.170688 10.148288 29 C 6.299396 8.779607 8.773000 8.418658 9.386736 30 C 4.984026 7.641668 7.563962 7.034990 8.002537 31 C 8.197073 10.736639 11.212903 10.596759 11.574228 32 H 7.352394 6.862053 5.487147 4.584143 3.633261 33 H 7.406486 7.252930 2.737492 4.923424 4.573389 34 H 3.017626 2.587236 4.482340 2.439893 2.839516 35 H 6.318945 2.661237 4.490209 6.026298 6.368705 36 H 3.733844 5.619406 3.029019 3.327192 4.060500 37 H 2.444684 6.689559 8.096051 5.282426 6.154303 38 H 4.431526 8.051475 9.368715 7.234340 8.165401 39 H 6.775467 9.895654 11.082353 9.497827 10.454982 40 H 7.123143 9.273234 8.913374 9.030826 9.981002 41 H 4.918526 7.250646 6.642655 6.581293 7.521458 42 H 5.267521 6.497724 2.223949 3.351866 3.512623 43 H 4.666346 6.967071 3.798582 2.601307 2.690489 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197846 6.630633 6.149575 0.000000 10 N 15.698891 14.237260 13.664999 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830979 15.431862 12 C 1.321300 2.197955 1.339581 7.200879 14.602700 13 C 3.608950 2.433212 1.453655 4.892216 12.323638 14 C 4.483202 2.890356 2.442524 3.774906 11.368317 15 C 4.964648 3.795938 3.315072 3.604324 10.971910 16 C 5.587302 4.289879 4.231860 4.024674 11.128763 17 C 6.168417 5.236122 5.156159 4.838939 11.391389 18 C 6.432272 5.899465 5.522309 5.126685 11.274928 19 C 5.688633 5.399934 4.754821 5.073070 11.463742 20 C 4.802669 4.316094 3.553933 4.522375 11.463250 21 C 5.793027 4.353299 3.768813 2.409291 9.945570 22 C 7.090697 5.402215 5.044679 1.299104 8.870258 23 C 9.187268 7.247390 7.169110 2.303199 7.766203 24 C 9.310105 7.570340 7.251759 1.377652 6.860300 25 C 10.641168 8.983547 8.579166 2.458619 5.385856 26 C 11.817344 10.044930 9.752037 3.743088 4.826390 27 C 13.052273 11.344966 10.983827 4.878465 3.505831 28 C 13.232919 11.694422 11.182820 5.072183 2.591206 29 C 12.202574 10.805762 10.184535 4.219944 3.506286 30 C 10.875455 9.433800 8.845836 2.835792 4.827462 31 C 14.591941 13.098999 12.550734 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589242 16.196313 33 H 2.149183 3.226976 2.128954 7.345732 14.520891 34 H 5.902451 4.280905 4.497681 4.101865 11.203509 35 H 7.464384 6.980974 6.605616 5.585754 11.055455 36 H 6.046560 4.896465 4.044340 2.566720 9.704551 37 H 10.040475 8.017351 8.055465 3.346268 7.734421 38 H 11.857255 9.960682 9.809654 4.102906 5.626907 39 H 13.960182 12.182590 11.890662 5.843230 3.488303 40 H 12.521770 11.278960 10.552434 4.848543 3.489129 41 H 10.100681 8.806570 8.111345 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954267 12.123391 43 H 4.151324 2.778069 2.083239 5.079059 12.379977 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481926 2.538638 0.000000 14 C 4.070895 3.611981 1.516217 0.000000 15 C 4.720516 4.144229 2.695928 1.567984 0.000000 16 C 5.116279 5.057338 3.898180 2.589653 1.478400 17 C 5.834428 5.739494 4.984159 3.819870 2.449525 18 C 6.397225 5.871709 5.300961 4.368273 2.816590 19 C 5.874428 4.961615 4.502956 3.884548 2.437619 20 C 4.942445 3.921779 3.176037 2.672440 1.468761 21 C 5.500303 4.800127 2.594259 1.467374 1.580378 22 C 6.623022 6.177009 3.871083 2.617121 2.687373 23 C 8.502914 8.397735 6.064534 4.789396 4.902352 24 C 8.808774 8.382800 6.024599 4.833291 4.740812 25 C 10.211181 9.655212 7.301359 6.185116 5.972723 26 C 11.292238 10.882432 8.499355 7.339255 7.181443 27 C 12.584900 12.072727 9.697268 8.585148 8.355010 28 C 12.902936 12.175663 9.859260 8.844173 8.507638 29 C 11.977600 11.100286 8.855116 7.920850 7.522644 30 C 10.613671 9.797238 7.528469 6.552870 6.197498 31 C 14.299398 13.510975 11.215713 10.236607 9.863030 32 H 1.080589 3.137188 4.464567 4.892117 5.500403 33 H 3.150956 1.079889 2.879946 4.054625 4.431498 34 H 5.195487 5.483842 4.174844 2.766731 2.218505 35 H 7.453130 6.918803 6.345327 5.377941 3.813677 36 H 5.973243 4.902679 2.750856 2.174935 2.208852 37 H 9.268184 9.315237 7.001966 5.728549 5.882071 38 H 11.217606 11.003679 8.618558 7.404148 7.350124 39 H 13.432603 13.013962 10.621294 9.482140 9.287260 40 H 12.407926 11.373747 9.223775 8.393312 7.924238 41 H 9.942472 8.981399 6.797575 5.919197 5.502483 42 H 4.148706 2.668296 1.085134 2.174779 2.907748 43 H 3.892970 3.180759 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446141 0.000000 19 C 2.772564 2.378438 1.349006 0.000000 20 C 2.436825 2.723940 2.345388 1.333446 0.000000 21 C 2.638996 3.742990 4.083558 3.662189 2.647697 22 C 3.118521 4.179439 4.711539 4.633937 3.879997 23 C 4.785101 5.670592 6.419865 6.697463 6.157719 24 C 4.861998 5.630192 6.080585 6.236731 5.774411 25 C 6.107234 6.701656 6.966505 7.141312 6.828257 26 C 7.154982 7.721476 8.096285 8.395805 8.118204 27 C 8.359954 8.825176 9.067461 9.361555 9.174523 28 C 8.658035 9.038351 9.058741 9.245206 9.130471 29 C 7.822440 8.191398 8.070368 8.128020 8.011302 30 C 6.521035 6.991053 6.966531 7.000632 6.782306 31 C 10.017504 10.326125 10.263188 10.451477 10.406038 32 H 5.663718 6.312874 7.000938 6.629896 5.798578 33 H 5.513551 6.102981 5.986150 4.899016 3.914098 34 H 1.081343 2.108004 3.394890 3.853740 3.427200 35 H 3.307615 2.181855 1.088657 2.160202 3.324110 36 H 3.477844 4.397163 4.403679 3.725827 2.718626 37 H 5.620930 6.456257 7.292672 7.671444 7.171161 38 H 7.190110 7.817213 8.373524 8.754011 8.426273 39 H 9.207072 9.664496 9.977494 10.338902 10.161285 40 H 8.326491 8.617352 8.319671 8.282267 8.231963 41 H 5.995437 6.454848 6.287418 6.171967 5.937156 42 H 4.304651 5.236401 5.258221 4.251640 2.951454 43 H 4.680550 5.870346 6.284349 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864288 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447338 6.306966 5.211372 4.269112 2.794650 29 C 6.478527 5.512634 4.953627 3.762258 2.420058 30 C 5.120031 4.128586 3.772886 2.484439 1.398628 31 C 8.822948 7.722898 6.621439 5.702782 4.228332 32 H 6.331521 7.342504 9.050890 9.478833 10.911696 33 H 5.010692 6.458488 8.787000 8.609267 9.786041 34 H 2.952388 3.073169 4.322039 4.697052 6.031768 35 H 4.930170 5.374194 6.847939 6.425664 7.132371 36 H 1.084756 2.125568 4.475302 3.907857 4.939758 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228584 6.869501 5.064282 4.650165 3.402000 40 H 6.932064 6.144216 5.894671 4.629253 3.402384 41 H 4.457882 3.726133 4.039134 2.673899 2.143534 42 H 2.759947 4.148505 6.475224 6.207032 7.351428 43 H 3.058079 4.073732 6.035758 6.087746 7.361570 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433682 2.452539 3.717616 32 H 11.926156 13.247698 13.643731 12.776349 11.401925 33 H 11.074117 12.194466 12.175069 11.023372 9.775627 34 H 6.937163 8.214133 8.682700 7.986785 6.666636 35 H 8.197555 9.055952 8.980091 8.023855 7.046001 36 H 6.270652 7.329705 7.304784 6.205601 4.916449 37 H 2.911666 4.247242 5.289120 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867357 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631889 9.740237 9.747609 8.640816 7.374796 43 H 8.487629 9.693496 9.917340 8.980519 7.666642 31 32 33 34 35 31 C 0.000000 32 H 15.054405 0.000000 33 H 13.461862 4.166399 0.000000 34 H 10.072990 5.610095 6.085663 0.000000 35 H 10.098882 8.023008 6.978779 4.187789 0.000000 36 H 8.618855 6.900893 4.882270 3.961430 5.184873 37 H 6.628396 9.737022 9.759628 5.032262 7.665590 38 H 4.579111 11.772885 11.295696 6.812672 8.525511 39 H 2.673605 14.052534 13.176725 8.981646 9.940940 40 H 2.673769 13.255211 11.196418 8.610050 8.217669 41 H 4.593547 10.782943 8.885404 6.287652 6.416752 42 H 11.050145 5.198662 2.576492 4.789631 6.248936 43 H 11.272783 4.796775 3.545924 4.768901 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634007 2.243057 0.000000 39 H 8.333275 4.693601 2.450812 0.000000 40 H 6.514213 6.336645 4.950915 4.297953 0.000000 41 H 4.097752 4.789948 4.289929 4.949505 2.475368 42 H 2.495266 7.476718 8.882220 10.717150 8.887338 43 H 3.194468 6.906366 8.551352 10.578038 9.394756 41 42 43 41 H 0.000000 42 H 6.536341 0.000000 43 H 7.010353 1.774698 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): 0.3202119 0.0637648 0.0616382 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 2859.4097413644 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 759. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3426 1148. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 759. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3207 1094. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 A.U. after 2 cycles NFock= 2 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 -0.000001020 0.000000017 -0.000000508 2 9 0.000000724 0.000001939 -0.000000466 3 9 0.000001366 -0.000000103 0.000000693 4 8 -0.000000445 -0.000000011 -0.000000190 5 1 -0.000000388 0.000000071 -0.000000230 6 7 0.000000854 -0.000000084 0.000000388 7 7 0.000000221 -0.000000054 0.000000098 8 7 0.000000350 -0.000000518 0.000000309 9 7 -0.000000315 -0.000000230 0.000000089 10 7 -0.000000644 -0.000000557 -0.000000015 11 6 0.000000352 -0.000000038 0.000000238 12 6 0.000000836 -0.000000372 0.000000707 13 6 0.000000268 -0.000000651 0.000000313 14 6 0.000000102 -0.000000250 0.000000068 15 6 0.000000552 0.000000343 0.000000130 16 6 0.000000350 0.000000839 -0.000000176 17 6 0.000000575 0.000001400 -0.000000251 18 6 0.000001413 0.000001303 0.000000103 19 6 0.000001495 0.000000643 0.000000435 20 6 0.000001016 0.000000430 0.000000379 21 6 0.000000125 -0.000000208 0.000000111 22 6 -0.000000381 -0.000000158 -0.000000071 23 6 -0.000001171 0.000000103 -0.000000567 24 6 -0.000000684 -0.000000139 -0.000000373 25 6 -0.000000718 -0.000000239 -0.000000279 26 6 -0.000001279 -0.000000088 -0.000000519 27 6 -0.000001206 -0.000000057 -0.000000465 28 6 -0.000000711 -0.000000347 -0.000000035 29 6 -0.000000210 -0.000000618 0.000000230 30 6 -0.000000164 -0.000000417 0.000000102 31 6 -0.000000594 -0.000000613 -0.000000396 32 1 0.000000213 0.000000306 -0.000000054 33 1 0.000001233 -0.000000635 0.000000829 34 1 -0.000000100 0.000000920 -0.000000425 35 1 0.000001510 0.000001570 0.000000096 36 1 0.000000377 -0.000000528 0.000000416 37 1 -0.000001560 0.000000177 -0.000000822 38 1 -0.000001607 0.000000037 -0.000000775 39 1 -0.000001558 -0.000000118 -0.000000705 40 1 0.000000203 -0.000000685 0.000000338 41 1 0.000000160 -0.000000515 0.000000261 42 1 0.000000599 -0.000000852 0.000000633 43 1 -0.000000136 -0.000001014 0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001939 RMS 0.000000657 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 0.000000091 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 106 109 111 116 117 118 124 160 176 DE= 1.55D-11 DEPred=-4.31D-12 R=-3.59D+00 Trust test=-3.59D+00 RLast= 1.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00009 0.00131 0.00219 0.00411 0.00746 Eigenvalues --- 0.00945 0.01231 0.01422 0.01635 0.01684 Eigenvalues --- 0.01824 0.01878 0.01934 0.01947 0.02035 Eigenvalues --- 0.02088 0.02134 0.02156 0.02170 0.02190 Eigenvalues --- 0.02213 0.02231 0.02238 0.02295 0.02425 Eigenvalues --- 0.02427 0.02489 0.02579 0.02599 0.02773 Eigenvalues --- 0.02970 0.03310 0.03539 0.03857 0.04619 Eigenvalues --- 0.05541 0.05613 0.05983 0.06715 0.06956 Eigenvalues --- 0.07202 0.07797 0.08979 0.09434 0.12379 Eigenvalues --- 0.12724 0.13182 0.14869 0.15521 0.15733 Eigenvalues --- 0.15872 0.15950 0.15955 0.16002 0.16016 Eigenvalues --- 0.16293 0.17313 0.18111 0.19656 0.20261 Eigenvalues --- 0.21905 0.22191 0.22309 0.22691 0.22939 Eigenvalues --- 0.23657 0.23971 0.24209 0.24235 0.24551 Eigenvalues --- 0.24994 0.25072 0.25520 0.25719 0.27781 Eigenvalues --- 0.28693 0.29184 0.29929 0.31466 0.31987 Eigenvalues --- 0.32612 0.33084 0.34212 0.34859 0.35032 Eigenvalues --- 0.35144 0.35272 0.35337 0.35391 0.35477 Eigenvalues --- 0.35501 0.35562 0.35662 0.35773 0.35921 Eigenvalues --- 0.36012 0.36182 0.36251 0.40332 0.41839 Eigenvalues --- 0.42655 0.42778 0.43536 0.44869 0.46123 Eigenvalues --- 0.46870 0.46993 0.48185 0.48342 0.49413 Eigenvalues --- 0.50277 0.50981 0.51338 0.52660 0.53558 Eigenvalues --- 0.54736 0.55913 0.56876 0.59632 0.60444 Eigenvalues --- 0.64670 0.65933 1.16279 Eigenvalue 1 is 8.52D-05 Eigenvector: D57 D87 D88 D53 D55 1 0.24532 0.22422 0.21959 0.20836 0.19126 D85 D86 D58 D7 D6 1 0.18993 0.18530 0.17352 0.16729 0.16660 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-2.49999804D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30194 0.69806 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001834 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 -0.00000 0.00000 0.00000 3.29531 R2 3.24083 0.00000 0.00000 -0.00000 0.00000 3.24083 R3 2.54101 -0.00000 0.00000 -0.00000 -0.00000 2.54101 R4 2.55794 0.00000 0.00000 0.00000 0.00000 2.55794 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60610 0.00000 -0.00000 0.00000 0.00000 2.60610 R7 2.55824 0.00000 -0.00000 0.00000 -0.00000 2.55824 R8 2.49689 0.00000 -0.00000 -0.00000 -0.00000 2.49689 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 0.00000 -0.00000 0.00000 2.49263 R11 2.53144 -0.00000 0.00000 0.00000 0.00000 2.53144 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 0.00000 -0.00000 0.00000 0.00000 2.45495 R14 2.60338 -0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 -0.00000 0.00000 -0.00000 2.04069 R18 2.86524 0.00000 -0.00000 0.00000 0.00000 2.86524 R19 2.05061 0.00000 -0.00000 0.00000 0.00000 2.05061 R20 2.06492 -0.00000 -0.00000 -0.00000 -0.00000 2.06492 R21 2.96306 0.00000 0.00000 -0.00000 -0.00000 2.96306 R22 2.77293 0.00000 -0.00000 0.00000 0.00000 2.77293 R23 2.79377 0.00000 -0.00000 0.00000 0.00000 2.79377 R24 2.77556 0.00000 0.00000 0.00000 0.00000 2.77556 R25 2.98648 0.00000 -0.00000 0.00000 0.00000 2.98648 R26 2.54024 0.00000 -0.00000 0.00000 0.00000 2.54024 R27 2.04344 0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73281 -0.00000 -0.00000 0.00000 0.00000 2.73281 R29 2.54925 -0.00000 0.00000 -0.00000 -0.00000 2.54925 R30 2.05726 0.00000 -0.00000 0.00000 0.00000 2.05726 R31 2.51985 -0.00000 0.00000 -0.00000 -0.00000 2.51985 R32 2.79168 0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 -0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R39 2.61407 0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 0.00000 -0.00000 0.00000 2.04781 R41 2.64280 -0.00000 -0.00000 0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 -0.00000 0.00000 0.00000 2.04793 R43 2.64082 -0.00000 -0.00000 -0.00000 -0.00000 2.64082 R44 2.70927 -0.00000 -0.00000 0.00000 0.00000 2.70927 R45 2.61590 -0.00000 -0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 -0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04566 0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 -0.00000 0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 -0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79678 -0.00000 0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 0.00000 -0.00000 -0.00000 -0.00000 1.79616 A5 1.90786 0.00000 -0.00000 -0.00000 -0.00000 1.90786 A6 2.09492 -0.00000 -0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 0.00000 0.00000 -0.00000 -0.00000 1.95486 A9 1.99789 -0.00000 0.00000 0.00000 0.00000 1.99789 A10 2.15941 -0.00000 0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 -0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21201 -0.00000 0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93105 -0.00000 -0.00000 0.00000 0.00000 1.93105 A16 1.88965 0.00000 0.00000 0.00000 0.00000 1.88965 A17 1.90190 -0.00000 -0.00000 -0.00000 -0.00000 1.90190 A18 1.96151 -0.00000 0.00000 -0.00000 0.00000 1.96151 A19 1.87389 0.00000 0.00000 -0.00000 -0.00000 1.87388 A20 1.90506 -0.00000 0.00000 0.00000 0.00000 1.90506 A21 1.97114 0.00000 -0.00000 -0.00000 -0.00000 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2.12019 A59 2.08866 -0.00000 -0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 -0.00000 0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 -0.00000 -0.00000 0.00000 0.00000 2.10874 A62 2.10157 0.00000 -0.00000 -0.00000 -0.00000 2.10157 A63 2.07288 0.00000 0.00000 -0.00000 0.00000 2.07288 A64 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A65 2.09876 -0.00000 0.00000 0.00000 0.00000 2.09876 A66 2.09412 -0.00000 -0.00000 -0.00000 -0.00000 2.09412 A67 2.09399 0.00000 0.00000 -0.00000 -0.00000 2.09399 A68 2.09391 0.00000 -0.00000 0.00000 0.00000 2.09391 A69 2.09528 -0.00000 0.00000 0.00000 0.00000 2.09528 A70 2.09018 0.00000 0.00000 0.00000 0.00000 2.09018 A71 2.09368 0.00000 -0.00000 -0.00000 -0.00000 2.09368 A72 2.09932 -0.00000 -0.00000 0.00000 0.00000 2.09932 A73 2.10883 0.00000 -0.00000 -0.00000 -0.00000 2.10883 A74 2.07645 -0.00000 -0.00000 -0.00000 -0.00000 2.07645 A75 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 A76 3.14156 0.00000 -0.00000 -0.00000 -0.00000 3.14156 A77 3.14184 0.00000 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0.00000 0.00000 3.04230 D55 -2.52081 -0.00000 -0.00000 -0.00000 -0.00000 -2.52081 D56 0.49078 -0.00000 -0.00000 0.00000 0.00000 0.49078 D57 1.19138 -0.00000 -0.00000 0.00000 0.00000 1.19138 D58 -2.08021 -0.00000 -0.00000 0.00000 0.00000 -2.08021 D59 -0.21487 -0.00000 -0.00000 0.00000 0.00000 -0.21487 D60 -2.56671 -0.00000 -0.00000 0.00000 0.00000 -2.56671 D61 2.31336 -0.00000 -0.00000 -0.00000 -0.00000 2.31336 D62 -0.03848 -0.00000 -0.00000 -0.00000 -0.00000 -0.03848 D63 3.13313 -0.00000 -0.00000 -0.00000 -0.00000 3.13313 D64 -0.20400 -0.00000 -0.00000 -0.00000 -0.00000 -0.20400 D65 -0.02304 -0.00000 -0.00000 0.00000 0.00000 -0.02304 D66 2.92301 0.00000 -0.00000 0.00000 0.00000 2.92301 D67 -2.84901 0.00000 -0.00000 0.00000 0.00000 -2.84901 D68 0.46869 0.00000 -0.00000 0.00000 0.00000 0.46869 D69 0.48420 -0.00000 0.00000 -0.00000 -0.00000 0.48420 D70 -2.48129 -0.00000 0.00000 0.00000 0.00000 -2.48129 D71 -0.25702 0.00000 -0.00000 0.00000 0.00000 -0.25702 D72 2.69608 0.00000 -0.00000 -0.00000 -0.00000 2.69608 D73 2.76701 -0.00000 0.00000 -0.00000 0.00000 2.76701 D74 -0.24008 -0.00000 0.00000 -0.00000 -0.00000 -0.24008 D75 -0.09113 -0.00000 -0.00000 -0.00002 -0.00002 -0.09114 D76 3.02336 -0.00000 -0.00000 -0.00002 -0.00002 3.02334 D77 1.24786 -0.00000 -0.00000 -0.00002 -0.00002 1.24784 D78 -1.92084 -0.00000 -0.00000 -0.00002 -0.00002 -1.92086 D79 -2.68773 -0.00000 -0.00000 -0.00002 -0.00002 -2.68775 D80 0.42676 -0.00000 -0.00000 -0.00002 -0.00002 0.42674 D81 0.00534 0.00000 -0.00000 0.00000 0.00000 0.00534 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D83 3.13998 -0.00000 -0.00000 0.00000 0.00000 3.13998 D84 -0.00094 -0.00000 -0.00000 0.00000 0.00000 -0.00093 D85 3.14127 -0.00000 -0.00000 0.00001 0.00001 3.14128 D86 -0.00033 -0.00000 -0.00000 0.00001 0.00001 -0.00033 D87 -0.00103 -0.00000 -0.00000 0.00001 0.00001 -0.00102 D88 3.14055 -0.00000 -0.00000 0.00001 0.00001 3.14056 D89 -3.14150 -0.00000 -0.00000 -0.00000 -0.00000 -3.14150 D90 0.00025 -0.00000 -0.00000 0.00000 0.00000 0.00026 D91 0.00010 0.00000 -0.00000 -0.00000 -0.00000 0.00010 D92 -3.14133 -0.00000 -0.00000 0.00000 0.00000 -3.14133 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D95 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D98 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D100 -0.00026 0.00000 0.00000 -0.00000 -0.00000 -0.00026 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14127 0.00000 -0.00000 0.00000 0.00000 -3.14127 D103 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D104 0.00019 0.00000 0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 0.00000 -0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 0.00000 -0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 0.00000 0.00000 0.00000 3.14148 D112 -0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-4.705220D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732964 5.276224 7.319056 2 9 0 -1.124208 7.878441 3.771775 3 9 0 3.834163 9.718473 3.960922 4 8 0 3.139127 5.677428 4.877607 5 1 0 3.376312 5.429708 3.957939 6 7 0 5.318627 7.406507 0.969553 7 7 0 4.495092 6.001964 2.519046 8 7 0 4.997058 7.113089 3.110135 9 7 0 2.016959 7.547543 8.471805 10 7 0 -0.448115 9.374168 15.437732 11 6 0 4.708264 6.228152 1.237143 12 6 0 5.478270 7.936412 2.169364 13 6 0 4.934058 7.260082 4.554966 14 6 0 3.530422 6.987305 5.059259 15 6 0 2.380811 8.044523 4.920491 16 6 0 1.044589 7.520285 4.566438 17 6 0 0.090865 8.347850 4.105435 18 6 0 0.283476 9.778381 4.193783 19 6 0 1.558948 10.217543 4.182578 20 6 0 2.589607 9.395881 4.384305 21 6 0 3.039576 7.615155 6.291355 22 6 0 2.290470 6.927914 7.363237 23 6 0 1.089985 5.482139 8.895541 24 6 0 1.333189 6.743672 9.357341 25 6 0 0.942601 7.293539 10.668631 26 6 0 0.246694 6.522410 11.606446 27 6 0 -0.113117 7.052094 12.832622 28 6 0 0.221110 8.374169 13.142849 29 6 0 0.916037 9.154784 12.215155 30 6 0 1.270720 8.614342 10.991087 31 6 0 -0.149264 8.927516 14.412524 32 1 0 4.413412 5.519000 0.476986 33 1 0 5.925101 8.892302 2.399095 34 1 0 0.837677 6.466702 4.694701 35 1 0 -0.579319 10.398614 4.430570 36 1 0 3.646632 8.420316 6.691226 37 1 0 0.580393 4.667297 9.387211 38 1 0 -0.020159 5.496146 11.383120 39 1 0 -0.652013 6.446624 13.551953 40 1 0 1.174904 10.179369 12.455874 41 1 0 1.808950 9.212635 10.267071 42 1 0 5.278734 8.256697 4.810843 43 1 0 5.595398 6.522600 5.016230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245776 0.000000 3 F 5.951947 5.292157 0.000000 4 O 2.845862 4.923753 4.201598 0.000000 5 H 3.744497 5.126951 4.313136 0.981535 0.000000 6 N 7.596794 7.041683 4.061664 4.797169 4.075632 7 N 5.585351 6.055330 4.040826 2.739849 1.910381 8 N 5.634128 6.204307 2.977279 2.938875 2.485831 9 N 2.562884 5.662747 5.325714 4.204147 5.167983 10 N 9.352174 11.780868 12.254535 11.749487 12.726769 11 C 6.837269 6.570049 4.512800 4.002308 3.132785 12 C 6.900960 6.794394 3.014715 4.231924 3.728377 13 C 4.671498 6.139897 2.757960 2.414678 2.476546 14 C 3.356387 4.910938 2.959372 1.379088 1.913834 15 C 3.719718 3.692192 2.415598 2.485965 2.958849 16 C 3.617537 2.337401 3.602832 2.807140 3.190253 17 C 4.739065 1.344647 3.988956 4.125446 4.396756 18 C 5.669018 2.401965 3.558818 5.043825 5.341555 19 C 5.855289 3.583222 2.339830 4.857229 5.126074 20 C 5.130125 4.058354 1.353602 3.791070 4.065861 21 C 2.869496 4.873879 3.238244 2.400704 3.214716 22 C 1.743803 5.046001 4.663255 2.909002 3.875529 23 C 1.714972 6.074363 7.058859 4.514522 5.441503 24 C 2.543193 6.206854 6.650236 4.946342 5.920675 25 C 3.989221 7.223602 7.696414 6.400976 7.377682 26 C 4.705708 8.068473 9.029883 7.372749 8.335956 27 C 6.079567 9.154457 10.069639 8.703393 9.673068 28 C 6.767535 9.480119 9.958367 9.170685 10.148286 29 C 6.299396 8.779654 8.773002 8.418655 9.386733 30 C 4.984026 7.641707 7.563964 7.034987 8.002535 31 C 8.197073 10.736695 11.212907 10.596756 11.574225 32 H 7.352391 6.862057 5.487159 4.584143 3.633261 33 H 7.406488 7.252925 2.737497 4.923423 4.573388 34 H 3.017618 2.587236 4.482340 2.439893 2.839514 35 H 6.318931 2.661237 4.490209 6.026299 6.368706 36 H 3.733847 5.619406 3.029016 3.327192 4.060500 37 H 2.444684 6.689561 8.096049 5.282425 6.154302 38 H 4.431527 8.051511 9.368717 7.234339 8.165399 39 H 6.775467 9.895703 11.082357 9.497825 10.454981 40 H 7.123143 9.273281 8.913376 9.030823 9.981000 41 H 4.918526 7.250679 6.642655 6.581290 7.521456 42 H 5.267527 6.497723 2.223947 3.351866 3.512623 43 H 4.666354 6.967071 3.798582 2.601307 2.690489 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197847 6.630633 6.149573 0.000000 10 N 15.698893 14.237258 13.664994 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830980 15.431863 12 C 1.321300 2.197955 1.339581 7.200879 14.602698 13 C 3.608950 2.433212 1.453655 4.892211 12.323626 14 C 4.483203 2.890357 2.442525 3.774905 11.368315 15 C 4.964650 3.795941 3.315073 3.604332 10.971925 16 C 5.587301 4.289881 4.231859 4.024691 11.128795 17 C 6.168418 5.236127 5.156160 4.838958 11.391435 18 C 6.432277 5.899472 5.522311 5.126703 11.274973 19 C 5.688641 5.399943 4.754826 5.073081 11.463773 20 C 4.802676 4.316102 3.553938 4.522382 11.463267 21 C 5.793029 4.353300 3.768815 2.409291 9.945569 22 C 7.090697 5.402215 5.044679 1.299104 8.870258 23 C 9.187268 7.247389 7.169110 2.303199 7.766203 24 C 9.310105 7.570339 7.251757 1.377652 6.860300 25 C 10.641169 8.983545 8.579163 2.458619 5.385856 26 C 11.817345 10.044928 9.752034 3.743088 4.826390 27 C 13.052274 11.344964 10.983822 4.878464 3.505831 28 C 13.232921 11.694420 11.182815 5.072183 2.591206 29 C 12.202576 10.805760 10.184530 4.219944 3.506286 30 C 10.875457 9.433799 8.845832 2.835791 4.827462 31 C 14.591943 13.098997 12.550728 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589243 16.196317 33 H 2.149183 3.226975 2.128954 7.345731 14.520887 34 H 5.902447 4.280904 4.497679 4.101883 11.203542 35 H 7.464390 6.980981 6.605619 5.585772 11.055511 36 H 6.046563 4.896467 4.044342 2.566715 9.704543 37 H 10.040474 8.017350 8.055465 3.346268 7.734421 38 H 11.857256 9.960680 9.809651 4.102906 5.626906 39 H 13.960183 12.182587 11.890657 5.843230 3.488302 40 H 12.521772 11.278958 10.552429 4.848543 3.489129 41 H 10.100682 8.806569 8.111342 2.457393 5.644127 42 H 3.934454 3.309116 2.068717 4.954263 12.123379 43 H 4.151324 2.778068 2.083239 5.079048 12.379952 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481926 2.538638 0.000000 14 C 4.070896 3.611981 1.516217 0.000000 15 C 4.720519 4.144230 2.695928 1.567984 0.000000 16 C 5.116281 5.057336 3.898180 2.589653 1.478400 17 C 5.834432 5.739493 4.984158 3.819871 2.449525 18 C 6.397233 5.871711 5.300962 4.368273 2.816590 19 C 5.874438 4.961619 4.502956 3.884548 2.437619 20 C 4.942454 3.921784 3.176038 2.672440 1.468761 21 C 5.500305 4.800129 2.594260 1.467374 1.580378 22 C 6.623022 6.177010 3.871083 2.617121 2.687375 23 C 8.502913 8.397735 6.064534 4.789396 4.902353 24 C 8.808774 8.382800 6.024595 4.833291 4.740819 25 C 10.211181 9.655211 7.301353 6.185115 5.972733 26 C 11.292238 10.882431 8.499348 7.339254 7.181454 27 C 12.584901 12.072725 9.697259 8.585147 8.355023 28 C 12.902937 12.175661 9.859250 8.844171 8.507652 29 C 11.977601 11.100285 8.855106 7.920848 7.522657 30 C 10.613672 9.797237 7.528461 6.552868 6.197510 31 C 14.299399 13.510973 11.215702 10.236605 9.863045 32 H 1.080589 3.137188 4.464567 4.892117 5.500407 33 H 3.150956 1.079889 2.879946 4.054624 4.431497 34 H 5.195484 5.483838 4.174844 2.766732 2.218505 35 H 7.453138 6.918805 6.345328 5.377941 3.813677 36 H 5.973246 4.902682 2.750858 2.174935 2.208852 37 H 9.268182 9.315237 7.001967 5.728550 5.882070 38 H 11.217606 11.003678 8.618552 7.404148 7.350133 39 H 13.432604 13.013960 10.621284 9.482138 9.287273 40 H 12.407928 11.373746 9.223764 8.393310 7.924252 41 H 9.942473 8.981398 6.797567 5.919195 5.502493 42 H 4.148706 2.668297 1.085134 2.174779 2.907748 43 H 3.892968 3.180759 1.092710 2.117057 3.557947 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446141 0.000000 19 C 2.772565 2.378438 1.349006 0.000000 20 C 2.436825 2.723940 2.345387 1.333446 0.000000 21 C 2.638998 3.742991 4.083557 3.662188 2.647696 22 C 3.118526 4.179444 4.711542 4.633937 3.879997 23 C 4.785105 5.670595 6.419866 6.697462 6.157718 24 C 4.862012 5.630210 6.080599 6.236739 5.774416 25 C 6.107255 6.701683 6.966530 7.141328 6.828266 26 C 7.155005 7.721507 8.096312 8.395822 8.118214 27 C 8.359980 8.825212 9.067495 9.361577 9.174536 28 C 8.658063 9.038390 9.058780 9.245231 9.130485 29 C 7.822467 8.191435 8.070404 8.128044 8.011316 30 C 6.521058 6.991085 6.966561 7.000651 6.782317 31 C 10.017534 10.326168 10.263231 10.451505 10.406054 32 H 5.663720 6.312880 7.000948 6.629908 5.798588 33 H 5.513548 6.102978 5.986148 4.899017 3.914100 34 H 1.081343 2.108004 3.394890 3.853740 3.427200 35 H 3.307615 2.181855 1.088657 2.160202 3.324109 36 H 3.477845 4.397163 4.403678 3.725824 2.718623 37 H 5.620931 6.456258 7.292670 7.671441 7.171159 38 H 7.190131 7.817240 8.373548 8.754027 8.426282 39 H 9.207099 9.664534 9.977529 10.338925 10.161298 40 H 8.326518 8.617391 8.319710 8.282293 8.231977 41 H 5.995457 6.454876 6.287445 6.171985 5.937166 42 H 4.304651 5.236401 5.258221 4.251640 2.951454 43 H 4.680550 5.870346 6.284349 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219635 1.365236 0.000000 25 C 4.864287 3.588322 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283178 5.975518 4.405998 3.776838 2.419854 28 C 7.447337 6.306966 5.211373 4.269112 2.794650 29 C 6.478526 5.512633 4.953627 3.762258 2.420058 30 C 5.120030 4.128586 3.772886 2.484439 1.398628 31 C 8.822947 7.722898 6.621440 5.702782 4.228332 32 H 6.331522 7.342505 9.050889 9.478834 10.911697 33 H 5.010693 6.458489 8.787000 8.609266 9.786040 34 H 2.952391 3.073176 4.322046 4.697069 6.031792 35 H 4.930169 5.374196 6.847938 6.425679 7.132400 36 H 1.084756 2.125567 4.475302 3.907854 4.939753 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737089 2.160561 39 H 8.228583 6.869501 5.064283 4.650165 3.402000 40 H 6.932062 6.144216 5.894671 4.629252 3.402384 41 H 4.457881 3.726132 4.039133 2.673899 2.143534 42 H 2.759949 4.148506 6.475225 6.207029 7.351421 43 H 3.058079 4.073730 6.035757 6.087737 7.361556 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783512 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433682 2.452539 3.717616 32 H 11.926158 13.247701 13.643734 12.776352 11.401928 33 H 11.074115 12.194463 12.175066 11.023369 9.775625 34 H 6.937189 8.214162 8.682730 7.986812 6.666660 35 H 8.197588 9.055993 8.980137 8.023900 7.046038 36 H 6.270647 7.329699 7.304777 6.205593 4.916442 37 H 2.911666 4.247242 5.289121 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867357 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631883 9.740229 9.747599 8.640806 7.374788 43 H 8.487614 9.693477 9.917319 8.980498 7.666625 31 32 33 34 35 31 C 0.000000 32 H 15.054409 0.000000 33 H 13.461859 4.166398 0.000000 34 H 10.073021 5.610093 6.085658 0.000000 35 H 10.098935 8.023018 6.978779 4.187789 0.000000 36 H 8.618847 6.900896 4.882273 3.961433 5.184871 37 H 6.628396 9.737019 9.759629 5.032267 7.665586 38 H 4.579111 11.772886 11.295695 6.812695 8.525538 39 H 2.673605 14.052536 13.176723 8.981675 9.940982 40 H 2.673769 13.255215 11.196415 8.610077 8.217716 41 H 4.593547 10.782946 8.885402 6.287673 6.416784 42 H 11.050133 5.198662 2.576493 4.789631 6.248936 43 H 11.272760 4.796773 3.545926 4.768901 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634003 2.243057 0.000000 39 H 8.333269 4.693602 2.450813 0.000000 40 H 6.514205 6.336645 4.950914 4.297953 0.000000 41 H 4.097745 4.789948 4.289929 4.949505 2.475368 42 H 2.495269 7.476721 8.882215 10.717141 8.887327 43 H 3.194469 6.906367 8.551338 10.578019 9.394734 41 42 43 41 H 0.000000 42 H 6.536333 0.000000 43 H 7.010336 1.774698 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): 0.3202109 0.0637647 0.0616382 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 2859.4090024995 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000025 0.000015 -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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2546. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2754 146. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2546. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2458 2393. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 A.U. after 4 cycles NFock= 4 Conv=0.27D-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 0.000000227 -0.000000410 2 9 0.000000388 0.000001826 -0.000000531 3 9 0.000001233 -0.000000170 0.000000662 4 8 -0.000000501 0.000000134 -0.000000297 5 1 -0.000000385 0.000000059 -0.000000195 6 7 0.000000723 -0.000000246 0.000000620 7 7 -0.000000059 -0.000000122 -0.000000039 8 7 0.000000593 -0.000000212 0.000000348 9 7 -0.000000231 -0.000000272 -0.000000286 10 7 -0.000000677 -0.000000470 0.000000012 11 6 0.000000389 -0.000000092 -0.000000144 12 6 0.000000912 -0.000000289 0.000000787 13 6 0.000000167 -0.000000680 0.000000548 14 6 0.000000160 -0.000000166 0.000000173 15 6 0.000000262 0.000000210 0.000000214 16 6 0.000000330 0.000000957 -0.000000235 17 6 0.000001173 0.000001447 -0.000000068 18 6 0.000001169 0.000001108 0.000000196 19 6 0.000001384 0.000001019 0.000000342 20 6 0.000001476 0.000000115 0.000000365 21 6 0.000000128 -0.000000277 0.000000121 22 6 -0.000000320 -0.000000069 -0.000000221 23 6 -0.000001263 -0.000000012 -0.000000571 24 6 -0.000000731 -0.000000145 -0.000000183 25 6 -0.000000728 -0.000000186 -0.000000220 26 6 -0.000001177 -0.000000160 -0.000000469 27 6 -0.000001197 -0.000000192 -0.000000447 28 6 -0.000000656 -0.000000382 -0.000000217 29 6 -0.000000216 -0.000000477 0.000000119 30 6 -0.000000259 -0.000000413 0.000000032 31 6 -0.000000671 -0.000000633 -0.000000187 32 1 0.000000194 0.000000317 -0.000000009 33 1 0.000001252 -0.000000687 0.000000873 34 1 -0.000000085 0.000001014 -0.000000424 35 1 0.000001559 0.000001590 0.000000071 36 1 0.000000391 -0.000000605 0.000000351 37 1 -0.000001601 0.000000117 -0.000000781 38 1 -0.000001558 0.000000013 -0.000000751 39 1 -0.000001532 -0.000000137 -0.000000693 40 1 0.000000168 -0.000000668 0.000000321 41 1 0.000000144 -0.000000487 0.000000269 42 1 0.000000584 -0.000000876 0.000000602 43 1 -0.000000074 -0.000001027 0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001826 RMS 0.000000659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000065 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 106 109 111 116 117 118 124 160 177 DE= 1.32D-11 DEPred=-4.71D-12 R=-2.80D+00 Trust test=-2.80D+00 RLast= 5.01D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00031 0.00088 0.00221 0.00332 0.00624 Eigenvalues --- 0.00955 0.01312 0.01427 0.01607 0.01727 Eigenvalues --- 0.01833 0.01877 0.01942 0.02010 0.02034 Eigenvalues --- 0.02114 0.02146 0.02170 0.02187 0.02204 Eigenvalues --- 0.02226 0.02233 0.02290 0.02300 0.02417 Eigenvalues --- 0.02480 0.02506 0.02563 0.02664 0.02725 Eigenvalues --- 0.02801 0.03439 0.03626 0.03943 0.05505 Eigenvalues --- 0.05607 0.05808 0.06300 0.06703 0.07048 Eigenvalues --- 0.07215 0.07712 0.09020 0.09580 0.12383 Eigenvalues --- 0.12824 0.13510 0.14999 0.15736 0.15851 Eigenvalues --- 0.15888 0.15949 0.16002 0.16014 0.16084 Eigenvalues --- 0.16370 0.17415 0.18878 0.20428 0.20881 Eigenvalues --- 0.21868 0.22065 0.22532 0.22683 0.23604 Eigenvalues --- 0.23835 0.24202 0.24266 0.24421 0.24986 Eigenvalues --- 0.25029 0.25553 0.25684 0.26048 0.28158 Eigenvalues --- 0.28739 0.29632 0.30096 0.31724 0.31754 Eigenvalues --- 0.32990 0.33831 0.34377 0.34900 0.35022 Eigenvalues --- 0.35137 0.35300 0.35391 0.35461 0.35482 Eigenvalues --- 0.35529 0.35587 0.35693 0.35772 0.35911 Eigenvalues --- 0.36016 0.36152 0.36341 0.40478 0.41775 Eigenvalues --- 0.42760 0.42958 0.43761 0.46014 0.46569 Eigenvalues --- 0.46949 0.47008 0.48087 0.49150 0.49873 Eigenvalues --- 0.50282 0.50971 0.51550 0.52535 0.53488 Eigenvalues --- 0.54995 0.55752 0.56881 0.59702 0.60886 Eigenvalues --- 0.64590 0.66230 1.31576 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-4.58035449D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.89539 0.10461 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005923 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 -0.00000 0.00000 0.00000 3.29531 R2 3.24083 0.00000 -0.00000 -0.00000 -0.00000 3.24083 R3 2.54101 0.00000 0.00000 -0.00000 -0.00000 2.54101 R4 2.55794 -0.00000 -0.00000 -0.00000 -0.00000 2.55794 R5 1.85483 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60610 -0.00000 -0.00000 0.00000 0.00000 2.60610 R7 2.55824 -0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49690 R9 2.56053 0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 0.00000 -0.00000 -0.00000 -0.00000 2.49263 R11 2.53144 -0.00000 -0.00000 -0.00000 -0.00000 2.53144 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 -0.00000 -0.00000 0.00000 0.00000 2.45495 R14 2.60338 0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 -0.00000 0.00000 0.00000 2.86524 R19 2.05061 -0.00000 -0.00000 0.00000 0.00000 2.05061 R20 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96306 -0.00000 0.00000 -0.00001 -0.00001 2.96305 R22 2.77293 -0.00000 -0.00000 0.00000 0.00000 2.77294 R23 2.79377 -0.00000 -0.00000 0.00000 0.00000 2.79377 R24 2.77556 -0.00000 -0.00000 0.00000 0.00000 2.77556 R25 2.98648 -0.00000 -0.00000 0.00000 0.00000 2.98648 R26 2.54024 -0.00000 -0.00000 0.00000 0.00000 2.54024 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73281 -0.00000 -0.00000 0.00000 0.00000 2.73281 R29 2.54925 0.00000 0.00000 -0.00000 -0.00000 2.54925 R30 2.05726 -0.00000 -0.00000 -0.00000 -0.00000 2.05726 R31 2.51985 0.00000 0.00000 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1.79678 0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79616 0.00000 0.00000 0.00000 0.00000 1.79616 A5 1.90786 -0.00000 0.00000 -0.00000 0.00000 1.90786 A6 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28028 -0.00000 -0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 0.00000 0.00000 -0.00000 -0.00000 1.95486 A9 1.99789 -0.00000 -0.00000 -0.00000 -0.00000 1.99789 A10 2.15941 0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92604 -0.00000 -0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 0.00000 0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93105 -0.00000 -0.00000 0.00000 0.00000 1.93105 A16 1.88965 -0.00000 -0.00000 -0.00000 -0.00000 1.88965 A17 1.90190 0.00000 0.00000 0.00000 0.00000 1.90190 A18 1.96151 0.00000 -0.00000 -0.00000 -0.00000 1.96151 A19 1.87388 0.00000 0.00000 -0.00000 -0.00000 1.87388 A20 1.90506 -0.00000 -0.00000 -0.00000 -0.00000 1.90506 A21 1.97114 0.00000 0.00000 -0.00000 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A77 3.14184 -0.00000 -0.00000 -0.00000 -0.00000 3.14184 D1 0.00920 0.00000 0.00000 -0.00000 -0.00000 0.00920 D2 3.12518 0.00000 -0.00000 0.00000 0.00000 3.12518 D3 -0.00784 -0.00000 0.00000 0.00000 0.00000 -0.00783 D4 3.14003 -0.00000 0.00000 0.00000 0.00000 3.14003 D5 -0.81324 0.00000 0.00000 -0.00000 -0.00000 -0.81324 D6 1.73356 0.00000 -0.00000 -0.00000 -0.00000 1.73356 D7 2.95455 -0.00000 -0.00000 -0.00000 -0.00000 2.95455 D8 -0.00820 0.00000 0.00000 -0.00000 -0.00000 -0.00820 D9 3.13399 -0.00000 0.00000 0.00000 0.00000 3.13399 D10 0.00769 -0.00000 -0.00000 -0.00000 -0.00000 0.00769 D11 -3.13187 -0.00000 -0.00000 -0.00000 -0.00000 -3.13187 D12 -0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D13 3.12650 -0.00000 -0.00000 0.00000 0.00000 3.12650 D14 0.00525 -0.00000 -0.00000 0.00000 0.00000 0.00525 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00506 -0.00000 -0.00000 0.00000 0.00000 -0.00506 D17 3.13459 -0.00000 -0.00000 0.00000 0.00000 3.13459 D18 -3.12954 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0.00002 3.04232 D55 -2.52081 0.00000 0.00000 0.00002 0.00002 -2.52079 D56 0.49078 0.00000 -0.00000 0.00001 0.00001 0.49079 D57 1.19138 0.00000 -0.00000 0.00003 0.00003 1.19141 D58 -2.08021 -0.00000 -0.00000 0.00002 0.00002 -2.08019 D59 -0.21487 -0.00000 -0.00000 0.00001 0.00001 -0.21486 D60 -2.56671 -0.00000 -0.00000 0.00001 0.00001 -2.56670 D61 2.31336 0.00000 0.00000 -0.00000 -0.00000 2.31336 D62 -0.03848 0.00000 0.00000 -0.00000 -0.00000 -0.03848 D63 3.13313 0.00000 0.00000 0.00000 0.00000 3.13314 D64 -0.20400 0.00000 0.00000 0.00000 0.00000 -0.20400 D65 -0.02304 -0.00000 -0.00000 -0.00000 -0.00000 -0.02304 D66 2.92301 -0.00000 -0.00000 -0.00000 -0.00000 2.92300 D67 -2.84901 0.00000 -0.00000 0.00001 0.00001 -2.84900 D68 0.46869 -0.00000 -0.00000 0.00001 0.00001 0.46870 D69 0.48420 0.00000 0.00000 0.00001 0.00001 0.48420 D70 -2.48129 0.00000 -0.00000 0.00001 0.00001 -2.48128 D71 -0.25702 -0.00000 -0.00000 -0.00001 -0.00001 -0.25703 D72 2.69608 0.00000 0.00000 -0.00001 -0.00001 2.69607 D73 2.76701 -0.00000 -0.00000 -0.00001 -0.00001 2.76700 D74 -0.24008 0.00000 0.00000 -0.00000 -0.00000 -0.24009 D75 -0.09114 0.00000 0.00000 0.00004 0.00004 -0.09110 D76 3.02334 0.00000 0.00000 0.00004 0.00005 3.02339 D77 1.24784 0.00000 0.00000 0.00003 0.00003 1.24787 D78 -1.92086 0.00000 0.00000 0.00004 0.00004 -1.92082 D79 -2.68775 0.00000 0.00000 0.00003 0.00003 -2.68771 D80 0.42674 0.00000 0.00000 0.00004 0.00004 0.42678 D81 0.00534 0.00000 -0.00000 -0.00000 -0.00000 0.00534 D82 -3.13558 -0.00000 -0.00000 -0.00001 -0.00001 -3.13558 D83 3.13998 0.00000 -0.00000 -0.00001 -0.00001 3.13998 D84 -0.00093 -0.00000 -0.00000 -0.00001 -0.00001 -0.00094 D85 3.14128 -0.00000 -0.00000 -0.00007 -0.00007 3.14121 D86 -0.00033 -0.00000 -0.00000 -0.00006 -0.00006 -0.00039 D87 -0.00102 -0.00000 -0.00000 -0.00006 -0.00006 -0.00108 D88 3.14056 0.00000 -0.00000 -0.00006 -0.00006 3.14050 D89 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D90 0.00026 0.00000 -0.00000 -0.00000 -0.00000 0.00025 D91 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D92 -3.14133 -0.00000 -0.00000 -0.00001 -0.00001 -3.14133 D93 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D94 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D95 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.14151 -0.00000 -0.00000 0.00000 0.00000 -3.14151 D97 -0.00023 -0.00000 -0.00000 0.00000 0.00000 -0.00023 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14120 0.00000 0.00000 0.00001 0.00001 3.14121 D100 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D103 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D104 0.00019 -0.00000 0.00000 0.00000 0.00000 0.00019 D105 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 -0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000280 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-1.619979D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733064 5.276196 7.319086 2 9 0 -1.124226 7.878450 3.771903 3 9 0 3.834153 9.718463 3.960887 4 8 0 3.139147 5.677423 4.877604 5 1 0 3.376314 5.429710 3.957930 6 7 0 5.318585 7.406511 0.969514 7 7 0 4.495068 6.001968 2.519017 8 7 0 4.997046 7.113090 3.110100 9 7 0 2.016993 7.547538 8.471806 10 7 0 -0.448240 9.374202 15.437668 11 6 0 4.708221 6.228158 1.237111 12 6 0 5.478248 7.936414 2.169325 13 6 0 4.934072 7.260080 4.554933 14 6 0 3.530445 6.987300 5.059251 15 6 0 2.380831 8.044515 4.920507 16 6 0 1.044598 7.520280 4.566488 17 6 0 0.090859 8.347852 4.105528 18 6 0 0.283476 9.778382 4.193888 19 6 0 1.558948 10.217538 4.182638 20 6 0 2.589614 9.395876 4.384320 21 6 0 3.039622 7.615146 6.291359 22 6 0 2.290528 6.927902 7.363249 23 6 0 1.090069 5.482116 8.895564 24 6 0 1.333234 6.743662 9.357346 25 6 0 0.942615 7.293538 10.668623 26 6 0 0.246648 6.522428 11.606409 27 6 0 -0.113197 7.052121 12.832571 28 6 0 0.221056 8.374186 13.142813 29 6 0 0.916041 9.154783 12.215148 30 6 0 1.270758 8.614332 10.991093 31 6 0 -0.149356 8.927543 14.412472 32 1 0 4.413356 5.519008 0.476957 33 1 0 5.925087 8.892301 2.399050 34 1 0 0.837690 6.466696 4.694747 35 1 0 -0.579308 10.398615 4.430718 36 1 0 3.646683 8.420306 6.691221 37 1 0 0.580497 4.667266 9.387243 38 1 0 -0.020231 5.496174 11.383070 39 1 0 -0.652141 6.446666 13.551879 40 1 0 1.174928 10.179360 12.455877 41 1 0 1.809032 9.212611 10.267099 42 1 0 5.278752 8.256694 4.810806 43 1 0 5.595421 6.522597 5.016184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245792 0.000000 3 F 5.951959 5.292153 0.000000 4 O 2.845854 4.923763 4.201596 0.000000 5 H 3.744490 5.126967 4.313123 0.981535 0.000000 6 N 7.596793 7.041727 4.061646 4.797172 4.075634 7 N 5.585345 6.055359 4.040809 2.739851 1.910382 8 N 5.634121 6.204331 2.977269 2.938877 2.485831 9 N 2.562884 5.662671 5.325728 4.204147 5.167981 10 N 9.352172 11.780675 12.254547 11.749489 12.726768 11 C 6.837267 6.570090 4.512780 4.002311 3.132787 12 C 6.900956 6.794430 3.014704 4.231927 3.728377 13 C 4.671487 6.139910 2.757964 2.414679 2.476546 14 C 3.356383 4.910944 2.959374 1.379089 1.913832 15 C 3.719728 3.692193 2.415599 2.485962 2.958842 16 C 3.617554 2.337402 3.602829 2.807143 3.190255 17 C 4.739078 1.344646 3.988954 4.125452 4.396766 18 C 5.669025 2.401965 3.558819 5.043827 5.341561 19 C 5.855295 3.583219 2.339830 4.857226 5.126071 20 C 5.130135 4.058355 1.353601 3.791069 4.065855 21 C 2.869495 4.873870 3.238260 2.400704 3.214714 22 C 1.743803 5.045973 4.663269 2.909000 3.875527 23 C 1.714972 6.074324 7.058872 4.514517 5.441497 24 C 2.543192 6.206773 6.650249 4.946340 5.920671 25 C 3.989220 7.223482 7.696426 6.400975 7.377679 26 C 4.705706 8.068307 9.029886 7.372747 8.335951 27 C 6.079565 9.154272 10.069644 8.703392 9.673064 28 C 6.767533 9.479951 9.958379 9.170685 10.148284 29 C 6.299395 8.779527 8.773023 8.418657 9.386733 30 C 4.984026 7.641607 7.563987 7.034988 8.002535 31 C 8.197071 10.736511 11.212918 10.596756 11.574223 32 H 7.352391 6.862103 5.487137 4.584147 3.633264 33 H 7.406485 7.252960 2.737496 4.923427 4.573389 34 H 3.017638 2.587239 4.482336 2.439896 2.839515 35 H 6.318932 2.661241 4.490210 6.026298 6.368712 36 H 3.733843 5.619394 3.029040 3.327192 4.060499 37 H 2.444684 6.689531 8.096061 5.282419 6.154296 38 H 4.431523 8.051329 9.368714 7.234335 8.165393 39 H 6.775464 9.895493 11.082356 9.497823 10.454975 40 H 7.123142 9.273171 8.913403 9.030826 9.981001 41 H 4.918528 7.250625 6.642689 6.581293 7.521458 42 H 5.267517 6.497731 2.223960 3.351867 3.512622 43 H 4.666334 6.967081 3.798589 2.601308 2.690491 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354973 0.000000 9 N 8.197852 6.630637 6.149581 0.000000 10 N 15.698903 14.237268 13.665017 7.611656 0.000000 11 C 1.353761 1.319045 2.091558 7.830983 15.431867 12 C 1.321300 2.197955 1.339581 7.200888 14.602720 13 C 3.608950 2.433213 1.453655 4.892227 12.323665 14 C 4.483205 2.890358 2.442525 3.774909 11.368323 15 C 4.964654 3.795938 3.315072 3.604316 10.971891 16 C 5.587318 4.289889 4.231868 4.024650 11.128709 17 C 6.168454 5.236148 5.156180 4.838892 11.391287 18 C 6.432315 5.899492 5.522330 5.126630 11.274811 19 C 5.688664 5.399950 4.754834 5.073033 11.463670 20 C 4.802682 4.316100 3.553938 4.522365 11.463225 21 C 5.793033 4.353301 3.768816 2.409292 9.945573 22 C 7.090701 5.402215 5.044681 1.299104 8.870259 23 C 9.187269 7.247387 7.169110 2.303199 7.766200 24 C 9.310108 7.570340 7.251764 1.377652 6.860300 25 C 10.641174 8.983549 8.579175 2.458619 5.385855 26 C 11.817347 10.044932 9.752047 3.743088 4.826389 27 C 13.052278 11.344969 10.983840 4.878464 3.505830 28 C 13.232928 11.694428 11.182833 5.072183 2.591207 29 C 12.202587 10.805768 10.184547 4.219945 3.506287 30 C 10.875466 9.433806 8.845846 2.835793 4.827462 31 C 14.591951 13.099005 12.550749 6.472171 1.157525 32 H 2.150516 2.099985 3.132928 8.589244 16.196312 33 H 2.149183 3.226976 2.128954 7.345744 14.520919 34 H 5.902459 4.280909 4.497685 4.101848 11.203463 35 H 7.464433 6.981002 6.605636 5.585679 11.055295 36 H 6.046567 4.896469 4.044345 2.566729 9.704568 37 H 10.040473 8.017345 8.055463 3.346268 7.734416 38 H 11.857254 9.960682 9.809664 4.102905 5.626906 39 H 13.960185 12.182592 11.890675 5.843229 3.488301 40 H 12.521786 11.278968 10.552447 4.848544 3.489131 41 H 10.100695 8.806577 8.111353 2.457395 5.644127 42 H 3.934453 3.309116 2.068717 4.954281 12.123426 43 H 4.151323 2.778071 2.083240 5.079072 12.380017 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070898 3.611984 1.516218 0.000000 15 C 4.720520 4.144234 2.695927 1.567981 0.000000 16 C 5.116294 5.057351 3.898185 2.589655 1.478401 17 C 5.834463 5.739523 4.984168 3.819874 2.449526 18 C 6.397265 5.871742 5.300967 4.368272 2.816588 19 C 5.874454 4.961639 4.502957 3.884544 2.437615 20 C 4.942455 3.921790 3.176038 2.672439 1.468762 21 C 5.500308 4.800133 2.594261 1.467374 1.580379 22 C 6.623024 6.177014 3.871086 2.617122 2.687372 23 C 8.502912 8.397737 6.064536 4.789395 4.902350 24 C 8.808775 8.382807 6.024608 4.833293 4.740804 25 C 10.211183 9.655223 7.301374 6.185119 5.972710 26 C 11.292236 10.882443 8.499376 7.339258 7.181419 27 C 12.584899 12.072740 9.697291 8.585152 8.354985 28 C 12.902939 12.175679 9.859282 8.844178 8.507622 29 C 11.977607 11.100302 8.855132 7.920855 7.522639 30 C 10.613678 9.797251 7.528481 6.552874 6.197497 31 C 14.299402 13.510992 11.215737 10.236612 9.863011 32 H 1.080589 3.137189 4.464568 4.892120 5.500407 33 H 3.150956 1.079889 2.879946 4.054628 4.431505 34 H 5.195494 5.483849 4.174847 2.766734 2.218505 35 H 7.453174 6.918838 6.345329 5.377935 3.813673 36 H 5.973249 4.902686 2.750859 2.174936 2.208852 37 H 9.268179 9.315236 7.001965 5.728548 5.882070 38 H 11.217600 11.003687 8.618581 7.404150 7.350093 39 H 13.432600 13.013975 10.621320 9.482143 9.287229 40 H 12.407936 11.373765 9.223789 8.393318 7.924239 41 H 9.942482 8.981413 6.797580 5.919202 5.502495 42 H 4.148707 2.668296 1.085134 2.174779 2.907748 43 H 3.892970 3.180757 1.092710 2.117057 3.557945 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446141 0.000000 19 C 2.772561 2.378436 1.349005 0.000000 20 C 2.436825 2.723941 2.345389 1.333445 0.000000 21 C 2.638995 3.742982 4.083542 3.662177 2.647698 22 C 3.118513 4.179419 4.711512 4.633918 3.879995 23 C 4.785089 5.670564 6.419832 6.697442 6.157716 24 C 4.861972 5.630144 6.080528 6.236695 5.774402 25 C 6.107198 6.701588 6.966427 7.141263 6.828242 26 C 7.154923 7.721377 8.096176 8.395734 8.118175 27 C 8.359892 8.825068 9.067342 9.361478 9.174493 28 C 8.657986 9.038261 9.058638 9.245141 9.130450 29 C 7.822412 8.191337 8.070293 8.127976 8.011294 30 C 6.521016 6.991007 6.966472 7.000598 6.782303 31 C 10.017451 10.326027 10.263076 10.451406 10.406014 32 H 5.663734 6.312913 7.000983 6.629924 5.798588 33 H 5.513565 6.103009 5.986181 4.899041 3.914111 34 H 1.081343 2.108005 3.394890 3.853736 3.427200 35 H 3.307614 2.181857 1.088657 2.160202 3.324110 36 H 3.477841 4.397152 4.403658 3.725811 2.718625 37 H 5.620922 6.456235 7.292644 7.671427 7.171160 38 H 7.190039 7.817098 8.373403 8.753930 8.426236 39 H 9.206998 9.664372 9.977359 10.338813 10.161247 40 H 8.326473 8.617306 8.319611 8.282235 8.231963 41 H 5.995441 6.454834 6.287393 6.171960 5.937170 42 H 4.304655 5.236408 5.258223 4.251640 2.951455 43 H 4.680553 5.870354 6.284351 5.535385 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890046 2.424745 0.000000 24 C 3.615456 2.219635 1.365236 0.000000 25 C 4.864289 3.588323 2.539042 1.474583 0.000000 26 C 6.102827 4.727184 3.023622 2.507568 1.399437 27 C 7.283180 5.975518 4.405995 3.776837 2.419854 28 C 7.447340 6.306966 5.211370 4.269111 2.794649 29 C 6.478530 5.512635 4.953626 3.762258 2.420057 30 C 5.120034 4.128587 3.772886 2.484440 1.398629 31 C 8.822950 7.722898 6.621436 5.702781 4.228331 32 H 6.331525 7.342506 9.050886 9.478831 10.911694 33 H 5.010699 6.458495 8.787005 8.609277 9.786057 34 H 2.952391 3.073166 4.322031 4.697032 6.031739 35 H 4.930145 5.374155 6.847891 6.425586 7.132265 36 H 1.084756 2.125570 4.475306 3.907864 4.939769 37 H 4.931712 3.482992 1.079533 2.208829 2.944549 38 H 6.307001 4.852671 2.724087 2.737088 2.160561 39 H 8.228584 6.869500 5.064279 4.650164 3.402000 40 H 6.932067 6.144218 5.894670 4.629253 3.402384 41 H 4.457887 3.726135 4.039135 2.673901 2.143535 42 H 2.759950 4.148510 6.475229 6.207045 7.351447 43 H 3.058078 4.073732 6.035759 6.087757 7.361590 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398510 0.000000 29 C 2.783513 2.421101 1.397461 0.000000 30 C 2.409042 2.783321 2.406126 1.384276 0.000000 31 C 3.716906 2.452469 1.433682 2.452538 3.717615 32 H 11.926149 13.247691 13.643729 12.776353 11.401930 33 H 11.074134 12.194486 12.175092 11.023394 9.775645 34 H 6.937112 8.214079 8.682660 7.986763 6.666623 35 H 8.197412 9.055794 8.979949 8.023748 7.045915 36 H 6.270666 7.329720 7.304798 6.205612 4.916458 37 H 2.911662 4.247238 5.289117 5.314832 4.316031 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155259 3.402931 3.867033 40 H 3.867358 3.403056 2.154161 1.083851 2.145714 41 H 3.387017 3.865789 3.390332 2.143751 1.082517 42 H 8.631916 9.740268 9.747637 8.640838 7.374813 43 H 8.487664 9.693534 9.917372 8.980538 7.666654 31 32 33 34 35 31 C 0.000000 32 H 15.054403 0.000000 33 H 13.461887 4.166399 0.000000 34 H 10.072945 5.610102 6.085671 0.000000 35 H 10.098728 8.023060 6.978812 4.187790 0.000000 36 H 8.618869 6.900899 4.882278 3.961432 5.184841 37 H 6.628391 9.737016 9.759631 5.032258 7.665549 38 H 4.579110 11.772872 11.295711 6.812606 8.525355 39 H 2.673605 14.052522 13.176746 8.981580 9.940763 40 H 2.673768 13.255219 11.196441 8.610038 8.217578 41 H 4.593546 10.782954 8.885421 6.287660 6.416706 42 H 11.050175 5.198662 2.576492 4.789634 6.248932 43 H 11.272819 4.796776 3.545923 4.768904 7.313929 36 37 38 39 40 36 H 0.000000 37 H 5.545750 0.000000 38 H 6.634022 2.243053 0.000000 39 H 8.333292 4.693596 2.450812 0.000000 40 H 6.514223 6.336643 4.950915 4.297954 0.000000 41 H 4.097757 4.789948 4.289930 4.949505 2.475367 42 H 2.495271 7.476722 8.882249 10.717184 8.887357 43 H 3.194468 6.906364 8.551393 10.578084 9.394769 41 42 43 41 H 0.000000 42 H 6.536349 0.000000 43 H 7.010351 1.774698 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): 0.3202136 0.0637650 0.0616383 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 2859.4106339754 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000092 -0.000059 0.000041 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2110. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1031 316. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2110. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2333 1819. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 A.U. after 4 cycles NFock= 4 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 -0.000000926 0.000000042 -0.000000532 2 9 0.000000291 0.000001765 -0.000000548 3 9 0.000001476 -0.000000066 0.000000571 4 8 -0.000000062 0.000000329 -0.000000633 5 1 -0.000000451 -0.000000396 -0.000000318 6 7 0.000000881 0.000000038 0.000000584 7 7 -0.000000310 -0.000000331 0.000000322 8 7 0.000000743 -0.000000301 0.000000522 9 7 -0.000000084 -0.000000424 -0.000000318 10 7 -0.000000034 -0.000001208 -0.000001680 11 6 0.000000588 0.000000182 0.000000165 12 6 0.000000837 -0.000000529 0.000000273 13 6 -0.000000264 -0.000000506 0.000000385 14 6 -0.000000321 -0.000000527 0.000000412 15 6 0.000000418 0.000000474 0.000000355 16 6 0.000000106 0.000001040 -0.000000195 17 6 0.000001619 0.000001069 0.000000116 18 6 0.000001223 0.000001307 -0.000000137 19 6 0.000001189 0.000001455 0.000000374 20 6 0.000001258 -0.000000262 0.000000655 21 6 0.000000295 -0.000000064 -0.000000228 22 6 -0.000000612 -0.000000241 0.000000069 23 6 -0.000001017 0.000000148 -0.000000960 24 6 -0.000000822 0.000000158 -0.000000002 25 6 -0.000000649 0.000000042 -0.000000215 26 6 -0.000001073 0.000000067 -0.000000792 27 6 -0.000001190 -0.000000033 -0.000000205 28 6 -0.000000602 -0.000000467 -0.000000197 29 6 -0.000000244 -0.000000402 0.000000234 30 6 -0.000000298 -0.000001027 -0.000000204 31 6 -0.000001446 0.000000137 0.000001771 32 1 0.000000174 0.000000340 0.000000003 33 1 0.000001191 -0.000000733 0.000000913 34 1 -0.000000073 0.000001131 -0.000000503 35 1 0.000001580 0.000001528 0.000000076 36 1 0.000000364 -0.000000556 0.000000568 37 1 -0.000001627 0.000000065 -0.000000768 38 1 -0.000001538 -0.000000049 -0.000000760 39 1 -0.000001459 -0.000000063 -0.000000601 40 1 0.000000090 -0.000000703 0.000000394 41 1 0.000000128 -0.000000467 0.000000104 42 1 0.000000548 -0.000000745 0.000000590 43 1 0.000000104 -0.000001216 0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001771 RMS 0.000000730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001823 RMS 0.000000196 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 106 107 109 111 116 117 118 124 159 160 170 178 DE= 4.37D-11 DEPred=-1.62D-11 R=-2.69D+00 Trust test=-2.69D+00 RLast= 1.77D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00069 0.00215 0.00291 0.00309 0.00751 Eigenvalues --- 0.01022 0.01307 0.01450 0.01661 0.01811 Eigenvalues --- 0.01835 0.01883 0.01943 0.01999 0.02030 Eigenvalues --- 0.02104 0.02144 0.02170 0.02181 0.02207 Eigenvalues --- 0.02230 0.02234 0.02262 0.02302 0.02374 Eigenvalues --- 0.02429 0.02501 0.02574 0.02705 0.02792 Eigenvalues --- 0.02970 0.03449 0.03660 0.03924 0.04634 Eigenvalues --- 0.05568 0.05613 0.06011 0.06717 0.06943 Eigenvalues --- 0.07317 0.07760 0.09081 0.09826 0.12441 Eigenvalues --- 0.12975 0.13641 0.15171 0.15739 0.15850 Eigenvalues --- 0.15890 0.15954 0.16001 0.16013 0.16066 Eigenvalues --- 0.16414 0.17425 0.19349 0.20257 0.20882 Eigenvalues --- 0.21963 0.22217 0.22566 0.22645 0.23537 Eigenvalues --- 0.23724 0.24184 0.24232 0.24401 0.24750 Eigenvalues --- 0.24991 0.25394 0.25657 0.26196 0.28055 Eigenvalues --- 0.28786 0.29494 0.29938 0.31225 0.31696 Eigenvalues --- 0.32648 0.33221 0.34355 0.34921 0.34988 Eigenvalues --- 0.35173 0.35275 0.35353 0.35414 0.35478 Eigenvalues --- 0.35503 0.35571 0.35685 0.35803 0.35961 Eigenvalues --- 0.36023 0.36141 0.36334 0.40584 0.41809 Eigenvalues --- 0.42765 0.43211 0.44228 0.46102 0.46168 Eigenvalues --- 0.46924 0.47043 0.48425 0.49332 0.50037 Eigenvalues --- 0.50529 0.50798 0.51577 0.52865 0.53849 Eigenvalues --- 0.55262 0.55627 0.56960 0.59860 0.60712 Eigenvalues --- 0.64734 0.66038 1.22595 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-2.79595012D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.91715863D-04 Quartic linear search produced a step of -0.82045. Iteration 1 RMS(Cart)= 0.00005781 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 -0.00000 -0.00000 -0.00000 3.29531 R2 3.24083 0.00000 0.00000 0.00000 0.00000 3.24083 R3 2.54101 0.00000 0.00000 0.00000 0.00000 2.54102 R4 2.55794 0.00000 0.00000 -0.00000 0.00000 2.55794 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60610 0.00000 -0.00000 -0.00000 -0.00000 2.60610 R7 2.55824 0.00000 -0.00000 -0.00000 -0.00000 2.55824 R8 2.49690 -0.00000 -0.00000 0.00000 -0.00000 2.49690 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53144 -0.00000 0.00000 -0.00000 -0.00000 2.53144 R12 2.74701 -0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 -0.00000 -0.00000 -0.00000 2.45495 R14 2.60338 -0.00000 -0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 -0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 0.00000 -0.00000 -0.00000 -0.00000 2.05061 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96305 -0.00000 0.00000 0.00000 0.00001 2.96306 R22 2.77294 -0.00000 -0.00000 -0.00000 -0.00000 2.77293 R23 2.79377 -0.00000 -0.00000 -0.00000 -0.00000 2.79377 R24 2.77556 -0.00000 -0.00000 -0.00000 -0.00000 2.77556 R25 2.98648 0.00000 -0.00000 -0.00000 -0.00000 2.98648 R26 2.54024 -0.00000 -0.00000 -0.00000 -0.00000 2.54024 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73281 0.00000 -0.00000 -0.00000 -0.00000 2.73281 R29 2.54925 0.00000 0.00000 0.00000 0.00000 2.54925 R30 2.05726 -0.00000 0.00000 0.00000 0.00000 2.05726 R31 2.51985 0.00000 0.00000 0.00000 0.00000 2.51985 R32 2.79168 -0.00000 -0.00000 0.00000 0.00000 2.79168 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 0.00000 -0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 -0.00000 0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 -0.00000 -0.00000 2.64455 R38 2.64303 -0.00000 -0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 -0.00000 0.00000 2.61407 R40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R41 2.64280 -0.00000 -0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 -0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 0.00000 -0.00000 -0.00000 2.64082 R44 2.70927 0.00000 0.00000 -0.00000 0.00000 2.70927 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 -0.00000 -0.00000 0.00000 -0.00000 1.55364 A2 1.86979 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 -0.00000 -0.00000 0.00000 0.00000 1.79679 A4 1.79616 -0.00000 -0.00000 0.00000 -0.00000 1.79616 A5 1.90786 0.00000 -0.00000 0.00000 0.00000 1.90786 A6 2.09492 -0.00000 -0.00000 0.00000 0.00000 2.09492 A7 2.28028 0.00000 0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A9 1.99789 0.00000 0.00000 -0.00000 -0.00000 1.99788 A10 2.15941 -0.00000 -0.00000 0.00000 0.00000 2.15941 A11 2.12589 -0.00000 -0.00000 0.00000 0.00000 2.12589 A12 1.92604 0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 0.00000 0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 -0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93105 -0.00000 -0.00000 -0.00000 -0.00000 1.93105 A16 1.88965 0.00000 0.00000 -0.00000 -0.00000 1.88965 A17 1.90190 -0.00000 -0.00000 0.00000 0.00000 1.90190 A18 1.96151 0.00000 0.00000 -0.00000 -0.00000 1.96151 A19 1.87388 0.00000 0.00000 0.00000 0.00000 1.87389 A20 1.90506 0.00000 0.00000 0.00000 0.00000 1.90506 A21 1.97114 -0.00000 -0.00000 0.00000 0.00000 1.97114 A22 2.00505 0.00000 0.00000 -0.00000 -0.00000 2.00505 A23 2.00654 0.00000 0.00000 0.00000 0.00000 2.00655 A24 2.12704 -0.00000 -0.00000 -0.00000 -0.00000 2.12704 A25 2.10826 -0.00000 -0.00000 -0.00000 -0.00000 2.10826 A26 2.03172 -0.00000 -0.00000 -0.00000 -0.00001 2.03172 A27 2.15129 -0.00000 -0.00000 -0.00000 -0.00000 2.15129 A28 1.94692 0.00000 0.00000 0.00000 0.00000 1.94692 A29 2.08076 0.00000 0.00000 -0.00000 0.00000 2.08076 A30 2.10293 -0.00000 -0.00000 0.00000 0.00000 2.10294 A31 2.10028 0.00000 0.00000 -0.00000 -0.00000 2.10027 A32 2.08293 0.00000 0.00000 0.00000 0.00000 2.08293 A33 2.09989 -0.00000 -0.00000 0.00000 -0.00000 2.09989 A34 2.10750 -0.00000 -0.00000 -0.00000 -0.00000 2.10750 A35 2.07241 -0.00000 -0.00000 -0.00000 -0.00000 2.07241 A36 2.08696 0.00000 0.00000 0.00000 0.00000 2.08696 A37 2.03471 0.00000 0.00000 0.00000 0.00000 2.03471 A38 2.06157 -0.00000 -0.00000 0.00000 -0.00000 2.06157 A39 2.17204 -0.00000 -0.00000 -0.00000 -0.00000 2.17204 A40 2.12815 -0.00000 -0.00000 -0.00000 -0.00001 2.12815 A41 2.05349 -0.00000 -0.00000 0.00000 -0.00000 2.05348 A42 2.11355 -0.00000 -0.00000 -0.00000 -0.00000 2.11354 A43 2.10864 0.00000 0.00000 0.00000 0.00000 2.10864 A44 2.18929 0.00000 0.00000 0.00000 0.00000 2.18929 A45 2.02630 0.00000 0.00000 -0.00000 -0.00000 2.02630 A46 2.14646 0.00000 0.00000 -0.00000 0.00000 2.14647 A47 1.92983 -0.00000 -0.00000 0.00000 -0.00000 1.92983 A48 1.94079 -0.00000 -0.00000 0.00000 -0.00000 1.94079 A49 1.98896 0.00000 0.00000 -0.00000 0.00000 1.98896 A50 2.19489 0.00000 0.00000 0.00000 0.00000 2.19489 A51 2.09906 -0.00000 -0.00000 -0.00000 -0.00000 2.09905 A52 1.93382 0.00000 0.00000 -0.00000 0.00000 1.93382 A53 2.10020 -0.00000 -0.00000 0.00000 -0.00000 2.10020 A54 2.24914 -0.00000 -0.00000 0.00000 0.00000 2.24914 A55 1.99344 -0.00000 -0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 -0.00000 -0.00000 -0.00000 -0.00000 2.07771 A57 2.21203 0.00000 0.00000 0.00000 0.00000 2.21203 A58 2.12019 0.00000 0.00000 0.00000 0.00000 2.12019 A59 2.08866 -0.00000 -0.00000 0.00000 -0.00000 2.08866 A60 2.07433 -0.00000 -0.00000 -0.00000 -0.00000 2.07433 A61 2.10873 0.00000 0.00000 0.00000 0.00000 2.10874 A62 2.10157 -0.00000 -0.00000 -0.00000 -0.00000 2.10157 A63 2.07288 -0.00000 -0.00000 0.00000 0.00000 2.07288 A64 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A65 2.09876 0.00000 0.00000 -0.00000 0.00000 2.09876 A66 2.09412 -0.00000 -0.00000 -0.00000 -0.00000 2.09412 A67 2.09399 -0.00000 -0.00000 -0.00000 -0.00000 2.09399 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09528 0.00000 0.00000 0.00000 0.00000 2.09529 A70 2.09018 0.00000 0.00000 0.00000 0.00000 2.09018 A71 2.09369 -0.00000 -0.00000 -0.00000 -0.00000 2.09368 A72 2.09932 0.00000 0.00000 -0.00000 0.00000 2.09932 A73 2.10883 0.00000 0.00000 -0.00000 0.00000 2.10883 A74 2.07645 -0.00000 -0.00000 0.00000 -0.00000 2.07645 A75 2.09791 0.00000 0.00000 -0.00000 0.00000 2.09791 A76 3.14155 0.00000 0.00000 0.00001 0.00001 3.14156 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00920 -0.00000 0.00000 0.00000 0.00000 0.00921 D2 3.12518 -0.00000 -0.00000 0.00000 -0.00000 3.12518 D3 -0.00783 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-0.00000 0.00001 0.00001 -3.02767 D22 1.18541 0.00000 -0.00000 0.00001 0.00001 1.18541 D23 2.25194 -0.00000 -0.00001 0.00000 -0.00000 2.25193 D24 0.09527 0.00000 -0.00001 0.00000 -0.00000 0.09526 D25 -1.97483 -0.00000 -0.00001 0.00000 -0.00000 -1.97484 D26 -0.00786 0.00000 0.00000 -0.00000 0.00000 -0.00786 D27 -3.12539 0.00000 0.00000 -0.00000 0.00000 -3.12539 D28 0.00162 -0.00000 -0.00000 -0.00000 -0.00000 0.00161 D29 -3.14059 -0.00000 -0.00001 0.00000 -0.00000 -3.14059 D30 1.14998 -0.00000 -0.00000 0.00001 0.00000 1.14999 D31 -1.34989 -0.00000 -0.00000 0.00001 0.00001 -1.34989 D32 -2.65845 0.00000 0.00000 0.00001 0.00001 -2.65844 D33 -3.01855 -0.00000 -0.00000 0.00000 0.00000 -3.01855 D34 0.76476 -0.00000 -0.00000 0.00000 0.00000 0.76476 D35 -0.54380 0.00000 0.00000 0.00001 0.00001 -0.54379 D36 -0.92350 0.00000 0.00000 0.00000 0.00000 -0.92349 D37 2.85981 -0.00000 0.00000 0.00000 0.00001 2.85982 D38 1.55125 0.00000 0.00000 0.00001 0.00001 1.55126 D39 -0.03816 0.00000 -0.00001 0.00000 -0.00000 -0.03816 D40 -2.56370 0.00000 0.00000 0.00001 0.00001 -2.56369 D41 2.45035 -0.00000 -0.00001 0.00000 -0.00000 2.45035 D42 -0.07518 0.00000 0.00000 0.00001 0.00001 -0.07518 D43 0.10050 0.00000 0.00001 -0.00000 0.00001 0.10051 D44 2.67380 -0.00000 -0.00000 0.00000 0.00000 2.67380 D45 -2.36171 0.00000 0.00001 -0.00000 0.00000 -2.36171 D46 0.21159 -0.00000 -0.00000 -0.00000 -0.00000 0.21158 D47 -2.85278 0.00000 0.00002 0.00000 0.00002 -2.85276 D48 0.30326 0.00000 0.00001 0.00001 0.00002 0.30328 D49 -0.25743 0.00000 0.00001 0.00000 0.00001 -0.25742 D50 2.89861 -0.00000 0.00000 0.00000 0.00001 2.89862 D51 2.32165 0.00000 0.00002 0.00001 0.00002 2.32168 D52 -0.80549 0.00000 0.00001 0.00001 0.00002 -0.80547 D53 0.03074 -0.00000 -0.00002 -0.00000 -0.00002 0.03071 D54 3.04232 -0.00000 -0.00002 -0.00000 -0.00002 3.04230 D55 -2.52079 0.00000 -0.00001 -0.00000 -0.00001 -2.52081 D56 0.49079 -0.00000 -0.00001 0.00000 -0.00001 0.49078 D57 1.19141 -0.00000 -0.00002 -0.00000 -0.00003 1.19138 D58 -2.08019 -0.00000 -0.00002 -0.00000 -0.00002 -2.08021 D59 -0.21486 -0.00000 -0.00001 -0.00000 -0.00001 -0.21488 D60 -2.56670 -0.00000 -0.00001 -0.00000 -0.00001 -2.56671 D61 2.31336 -0.00000 0.00000 0.00000 0.00000 2.31336 D62 -0.03848 0.00000 0.00000 0.00000 0.00000 -0.03847 D63 3.13314 -0.00000 -0.00000 0.00000 -0.00000 3.13313 D64 -0.20400 -0.00000 -0.00000 0.00000 -0.00000 -0.20400 D65 -0.02304 0.00000 0.00000 -0.00000 0.00000 -0.02304 D66 2.92300 0.00000 0.00000 -0.00000 0.00000 2.92300 D67 -2.84900 -0.00000 -0.00000 -0.00000 -0.00001 -2.84901 D68 0.46870 0.00000 -0.00000 -0.00001 -0.00001 0.46869 D69 0.48420 -0.00000 -0.00000 -0.00000 -0.00001 0.48420 D70 -2.48128 0.00000 -0.00000 -0.00000 -0.00001 -2.48129 D71 -0.25703 0.00000 0.00001 0.00000 0.00001 -0.25702 D72 2.69607 0.00000 0.00001 0.00001 0.00001 2.69608 D73 2.76700 -0.00000 0.00000 -0.00000 0.00000 2.76701 D74 -0.24009 -0.00000 0.00000 -0.00000 -0.00000 -0.24009 D75 -0.09110 -0.00000 -0.00003 0.00002 -0.00002 -0.09112 D76 3.02339 -0.00000 -0.00004 0.00002 -0.00002 3.02337 D77 1.24787 0.00000 -0.00003 0.00002 -0.00001 1.24786 D78 -1.92082 -0.00000 -0.00003 0.00002 -0.00001 -1.92083 D79 -2.68771 0.00000 -0.00003 0.00002 -0.00001 -2.68772 D80 0.42678 -0.00000 -0.00003 0.00002 -0.00001 0.42677 D81 0.00534 0.00000 0.00000 0.00000 0.00000 0.00534 D82 -3.13558 0.00000 0.00001 -0.00000 0.00000 -3.13558 D83 3.13998 -0.00000 0.00000 0.00001 0.00001 3.13999 D84 -0.00094 0.00000 0.00001 0.00000 0.00001 -0.00093 D85 3.14121 0.00000 0.00006 0.00004 0.00010 3.14131 D86 -0.00039 0.00000 0.00005 0.00004 0.00010 -0.00029 D87 -0.00108 0.00000 0.00005 0.00005 0.00010 -0.00098 D88 3.14050 -0.00000 0.00005 0.00005 0.00010 3.14060 D89 -3.14150 -0.00000 -0.00000 0.00000 0.00000 -3.14150 D90 0.00025 -0.00000 0.00000 0.00001 0.00001 0.00026 D91 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00011 D92 -3.14133 0.00000 0.00001 0.00001 0.00001 -3.14132 D93 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D95 0.00014 0.00000 -0.00000 -0.00000 -0.00000 0.00014 D96 -3.14151 0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00023 0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D98 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D99 3.14121 -0.00000 -0.00001 -0.00000 -0.00001 3.14120 D100 -0.00026 -0.00000 -0.00000 -0.00000 -0.00001 -0.00027 D101 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D104 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 -0.00000 -0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14158 D107 3.14152 -0.00000 -0.00000 0.00000 -0.00000 3.14152 D108 -0.00022 -0.00000 -0.00000 0.00000 -0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 -0.00000 0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 0.00000 -0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000315 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-4.475852D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733002 5.276202 7.319071 2 9 0 -1.124204 7.878472 3.771832 3 9 0 3.834185 9.718456 3.960925 4 8 0 3.139124 5.677416 4.877597 5 1 0 3.376295 5.429704 3.957923 6 7 0 5.318597 7.406530 0.969539 7 7 0 4.495057 6.001976 2.519019 8 7 0 4.997048 7.113082 3.110120 9 7 0 2.016978 7.547529 8.471808 10 7 0 -0.448181 9.374203 15.437691 11 6 0 4.708219 6.228180 1.237117 12 6 0 5.478262 7.936414 2.169357 13 6 0 4.934067 7.260056 4.554953 14 6 0 3.530433 6.987287 5.059257 15 6 0 2.380829 8.044517 4.920507 16 6 0 1.044599 7.520292 4.566468 17 6 0 0.090878 8.347868 4.105479 18 6 0 0.283503 9.778396 4.193828 19 6 0 1.558978 10.217547 4.182611 20 6 0 2.589632 9.395875 4.384323 21 6 0 3.039605 7.615135 6.291361 22 6 0 2.290498 6.927896 7.363245 23 6 0 1.090012 5.482124 8.895551 24 6 0 1.333207 6.743660 9.357344 25 6 0 0.942605 7.293535 10.668627 26 6 0 0.246728 6.522397 11.606457 27 6 0 -0.113102 7.052090 12.832623 28 6 0 0.221077 8.374183 13.142827 29 6 0 0.915976 9.154806 12.215120 30 6 0 1.270677 8.614356 10.991060 31 6 0 -0.149317 8.927539 14.412492 32 1 0 4.413348 5.519044 0.476952 33 1 0 5.925111 8.892294 2.399097 34 1 0 0.837678 6.466710 4.694731 35 1 0 -0.579285 10.398637 4.430624 36 1 0 3.646672 8.420287 6.691231 37 1 0 0.580418 4.667283 9.387222 38 1 0 -0.020084 5.496118 11.383151 39 1 0 -0.651974 6.446613 13.551966 40 1 0 1.174807 10.179404 12.455820 41 1 0 1.808885 9.212655 10.267034 42 1 0 5.278754 8.256665 4.810839 43 1 0 5.595405 6.522563 5.016201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245793 0.000000 3 F 5.951952 5.292156 0.000000 4 O 2.845865 4.923751 4.201595 0.000000 5 H 3.744502 5.126947 4.313127 0.981535 0.000000 6 N 7.596798 7.041680 4.061634 4.797171 4.075637 7 N 5.585356 6.055318 4.040801 2.739851 1.910384 8 N 5.634128 6.204306 2.977263 2.938876 2.485835 9 N 2.562883 5.662713 5.325713 4.204151 5.167986 10 N 9.352174 11.780767 12.254522 11.749492 12.726773 11 C 6.837277 6.570039 4.512771 4.002311 3.132790 12 C 6.900961 6.794398 3.014694 4.231926 3.728381 13 C 4.671493 6.139899 2.757959 2.414678 2.476548 14 C 3.356387 4.910938 2.959372 1.379088 1.913834 15 C 3.719726 3.692192 2.415598 2.485964 2.958846 16 C 3.617549 2.337401 3.602832 2.807138 3.190249 17 C 4.739080 1.344647 3.988954 4.125443 4.396751 18 C 5.669034 2.401964 3.558817 5.043822 5.341548 19 C 5.855302 3.583222 2.339829 4.857227 5.126067 20 C 5.130133 4.058354 1.353601 3.791068 4.065854 21 C 2.869496 4.873877 3.238248 2.400705 3.214716 22 C 1.743802 5.045992 4.663258 2.909005 3.875532 23 C 1.714972 6.074351 7.058862 4.514527 5.441508 24 C 2.543192 6.206820 6.650236 4.946347 5.920679 25 C 3.989221 7.223547 7.696411 6.400982 7.377687 26 C 4.705708 8.068442 9.029884 7.372754 8.335961 27 C 6.079567 9.154408 10.069638 8.703399 9.673073 28 C 6.767535 9.480035 9.958361 9.170691 10.148292 29 C 6.299396 8.779548 8.772991 8.418662 9.386738 30 C 4.984026 7.641612 7.563954 7.034993 8.002540 31 C 8.197073 10.736601 11.212899 10.596762 11.574230 32 H 7.352403 6.862042 5.487127 4.584147 3.633266 33 H 7.406487 7.252936 2.737485 4.923426 4.573394 34 H 3.017628 2.587236 4.482340 2.439894 2.839515 35 H 6.318950 2.661235 4.490209 6.026298 6.368700 36 H 3.733843 5.619405 3.029022 3.327193 4.060501 37 H 2.444684 6.689550 8.096052 5.282430 6.154308 38 H 4.431526 8.051514 9.368723 7.234342 8.165404 39 H 6.775467 9.895668 11.082357 9.497830 10.454985 40 H 7.123143 9.273154 8.913361 9.030830 9.981005 41 H 4.918526 7.250566 6.642641 6.581297 7.521461 42 H 5.267518 6.497725 2.223952 3.351865 3.512624 43 H 4.666346 6.967072 3.798584 2.601307 2.690491 6 7 8 9 10 6 N 0.000000 7 N 2.247638 0.000000 8 N 2.184397 1.354974 0.000000 9 N 8.197841 6.630634 6.149574 0.000000 10 N 15.698881 14.237261 13.664999 7.611654 0.000000 11 C 1.353761 1.319045 2.091558 7.830978 15.431858 12 C 1.321300 2.197955 1.339580 7.200875 14.602693 13 C 3.608949 2.433213 1.453655 4.892218 12.323643 14 C 4.483200 2.890354 2.442523 3.774907 11.368317 15 C 4.964641 3.795929 3.315068 3.604320 10.971896 16 C 5.587297 4.289870 4.231858 4.024667 11.128741 17 C 6.168410 5.236111 5.156156 4.838929 11.391355 18 C 6.432259 5.899451 5.522303 5.126677 11.274891 19 C 5.688618 5.399920 4.754815 5.073063 11.463714 20 C 4.802655 4.316081 3.553926 4.522372 11.463233 21 C 5.793022 4.353296 3.768811 2.409291 9.945568 22 C 7.090694 5.402215 5.044678 1.299104 8.870257 23 C 9.187270 7.247395 7.169113 2.303199 7.766203 24 C 9.310102 7.570342 7.251760 1.377652 6.860299 25 C 10.641164 8.983549 8.579167 2.458619 5.385855 26 C 11.817342 10.044932 9.752036 3.743088 4.826391 27 C 13.052270 11.344968 10.983826 4.878464 3.505832 28 C 13.232913 11.694425 11.182821 5.072183 2.591205 29 C 12.202566 10.805764 10.184538 4.219944 3.506283 30 C 10.875448 9.433802 8.845839 2.835792 4.827460 31 C 14.591934 13.099001 12.550735 6.472171 1.157523 32 H 2.150516 2.099985 3.132928 8.589241 16.196309 33 H 2.149183 3.226976 2.128955 7.345727 14.520882 34 H 5.902453 4.280902 4.497683 4.101857 11.203488 35 H 7.464370 6.980960 6.605610 5.585746 11.055413 36 H 6.046552 4.896462 4.044337 2.566721 9.704552 37 H 10.040478 8.017357 8.055469 3.346268 7.734422 38 H 11.857255 9.960684 9.809651 4.102906 5.626908 39 H 13.960180 12.182592 11.890660 5.843230 3.488305 40 H 12.521760 11.278962 10.552439 4.848543 3.489125 41 H 10.100672 8.806572 8.111350 2.457393 5.644124 42 H 3.934451 3.309115 2.068716 4.954265 12.123392 43 H 4.151324 2.778074 2.083241 5.079066 12.379993 11 12 13 14 15 11 C 0.000000 12 C 2.092870 0.000000 13 C 3.481927 2.538637 0.000000 14 C 4.070894 3.611980 1.516217 0.000000 15 C 4.720508 4.144226 2.695929 1.567985 0.000000 16 C 5.116272 5.057338 3.898181 2.589653 1.478400 17 C 5.834417 5.739492 4.984159 3.819870 2.449524 18 C 6.397210 5.871704 5.300961 4.368273 2.816589 19 C 5.874412 4.961607 4.502956 3.884549 2.437620 20 C 4.942430 3.921771 3.176037 2.672440 1.468762 21 C 5.500300 4.800123 2.594259 1.467374 1.580378 22 C 6.623022 6.177007 3.871083 2.617122 2.687372 23 C 8.502920 8.397736 6.064535 4.789397 4.902351 24 C 8.808776 8.382798 6.024601 4.833292 4.740809 25 C 10.211181 9.655209 7.301362 6.185117 5.972717 26 C 11.292240 10.882428 8.499352 7.339256 7.181446 27 C 12.584901 12.072722 9.697267 8.585148 8.355010 28 C 12.902934 12.175659 9.859266 8.844175 8.507629 29 C 11.977596 11.100283 8.855127 7.920852 7.522626 30 C 10.613667 9.797235 7.528480 6.552872 6.197480 31 C 14.299396 13.510971 11.215719 10.236609 9.863019 32 H 1.080589 3.137189 4.464568 4.892115 5.500394 33 H 3.150957 1.079889 2.879945 4.054625 4.431498 34 H 5.195487 5.483846 4.174846 2.766733 2.218505 35 H 7.453114 6.918796 6.345328 5.377942 3.813677 36 H 5.973239 4.902673 2.750855 2.174935 2.208851 37 H 9.268191 9.315239 7.001968 5.728551 5.882069 38 H 11.217611 11.003675 8.618549 7.404148 7.350135 39 H 13.432606 13.013957 10.621289 9.482139 9.287264 40 H 12.407920 11.373744 9.223791 8.393315 7.924214 41 H 9.942466 8.981397 6.797592 5.919200 5.502455 42 H 4.148705 2.668294 1.085134 2.174778 2.907749 43 H 3.892973 3.180758 1.092710 2.117058 3.557949 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411880 1.446140 0.000000 19 C 2.772566 2.378439 1.349006 0.000000 20 C 2.436825 2.723939 2.345387 1.333447 0.000000 21 C 2.638996 3.742989 4.083557 3.662190 2.647698 22 C 3.118519 4.179437 4.711537 4.633936 3.879997 23 C 4.785097 5.670587 6.419861 6.697460 6.157718 24 C 4.861991 5.630183 6.080576 6.236725 5.774408 25 C 6.107223 6.701640 6.966489 7.141300 6.828251 26 C 7.154988 7.721484 8.096293 8.395810 8.118208 27 C 8.359953 8.825174 9.067460 9.361554 9.174523 28 C 8.658017 9.038325 9.058714 9.245185 9.130460 29 C 7.822408 8.191350 8.070316 8.127981 8.011281 30 C 6.521002 6.991006 6.966481 7.000594 6.782285 31 C 10.017484 10.326095 10.263157 10.451453 10.406025 32 H 5.663709 6.312860 7.000919 6.629877 5.798561 33 H 5.513554 6.102984 5.986149 4.899014 3.914095 34 H 1.081343 2.108004 3.394890 3.853741 3.427200 35 H 3.307616 2.181855 1.088657 2.160202 3.324110 36 H 3.477843 4.397162 4.403678 3.725826 2.718626 37 H 5.620925 6.456250 7.292666 7.671440 7.171159 38 H 7.190133 7.817244 8.373556 8.754034 8.426288 39 H 9.207080 9.664508 9.977507 10.338910 10.161291 40 H 8.326447 8.617286 8.319600 8.282212 8.231932 41 H 5.995388 6.454779 6.287343 6.171909 5.937122 42 H 4.304652 5.236402 5.258222 4.251642 2.951456 43 H 4.680551 5.870347 6.284350 5.535389 4.205932 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890046 2.424745 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776837 2.419854 28 C 7.447338 6.306966 5.211373 4.269112 2.794650 29 C 6.478526 5.512634 4.953627 3.762258 2.420057 30 C 5.120031 4.128586 3.772886 2.484439 1.398628 31 C 8.822947 7.722898 6.621439 5.702782 4.228332 32 H 6.331518 7.342505 9.050897 9.478836 10.911696 33 H 5.010689 6.458486 8.787000 8.609264 9.786037 34 H 2.952387 3.073166 4.322034 4.697044 6.031757 35 H 4.930171 5.374194 6.847936 6.425656 7.132355 36 H 1.084757 2.125568 4.475303 3.907858 4.939759 37 H 4.931713 3.482992 1.079534 2.208829 2.944551 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228583 6.869501 5.064282 4.650165 3.402000 40 H 6.932063 6.144216 5.894671 4.629252 3.402384 41 H 4.457882 3.726133 4.039134 2.673900 2.143534 42 H 2.759945 4.148503 6.475223 6.207031 7.351427 43 H 3.058081 4.073735 6.035763 6.087753 7.361580 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783512 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716906 2.452469 1.433682 2.452539 3.717616 32 H 11.926161 13.247702 13.643729 12.776344 11.401921 33 H 11.074111 12.194459 12.175064 11.023369 9.775624 34 H 6.937167 8.214131 8.682683 7.986754 6.666606 35 H 8.197567 9.055953 8.980060 8.023795 7.045944 36 H 6.270650 7.329704 7.304787 6.205607 4.916456 37 H 2.911666 4.247242 5.289121 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402930 3.867032 40 H 3.867357 3.403055 2.154160 1.083851 2.145714 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631882 9.740232 9.747611 8.640825 7.374805 43 H 8.487627 9.693498 9.917356 8.980545 7.666668 31 32 33 34 35 31 C 0.000000 32 H 15.054403 0.000000 33 H 13.461857 4.166399 0.000000 34 H 10.072970 5.610093 6.085669 0.000000 35 H 10.098846 8.022987 6.978777 4.187789 0.000000 36 H 8.618858 6.900889 4.882263 3.961430 5.184874 37 H 6.628396 9.737031 9.759629 5.032256 7.665585 38 H 4.579111 11.772894 11.295689 6.812692 8.525551 39 H 2.673605 14.052539 13.176718 8.981653 9.940958 40 H 2.673769 13.255202 11.196416 8.610009 8.217583 41 H 4.593547 10.782935 8.885403 6.287608 6.416665 42 H 11.050148 5.198661 2.576491 4.789632 6.248937 43 H 11.272800 4.796780 3.545923 4.768903 7.313935 36 37 38 39 40 36 H 0.000000 37 H 5.545748 0.000000 38 H 6.634002 2.243057 0.000000 39 H 8.333272 4.693601 2.450813 0.000000 40 H 6.514222 6.336645 4.950914 4.297952 0.000000 41 H 4.097764 4.789948 4.289929 4.949505 2.475367 42 H 2.495263 7.476718 8.882207 10.717141 8.887352 43 H 3.194471 6.906373 8.551337 10.578034 9.394791 41 42 43 41 H 0.000000 42 H 6.536357 0.000000 43 H 7.010390 1.774698 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): 0.3202127 0.0637649 0.0616383 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 2859.4105919475 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000059 0.000045 -0.000029 Rot= 1.000000 -0.000001 0.000001 0.000003 Ang= -0.00 deg. B after Tr= -0.000081 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 104. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3206 3079. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2670. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3308 319. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 A.U. after 5 cycles NFock= 5 Conv=0.17D-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 -0.000001095 -0.000000002 -0.000000609 2 9 0.000000645 0.000001918 -0.000000498 3 9 0.000001436 -0.000000110 0.000000759 4 8 -0.000000352 -0.000000377 -0.000000434 5 1 -0.000000469 0.000000244 0.000000122 6 7 0.000001277 0.000000123 0.000000218 7 7 0.000000231 -0.000000476 0.000000296 8 7 0.000000490 -0.000000399 0.000000262 9 7 -0.000000264 -0.000000089 -0.000000112 10 7 -0.000001227 -0.000000007 0.000001546 11 6 0.000000132 0.000000328 0.000000464 12 6 0.000000759 -0.000000615 0.000000100 13 6 0.000000201 -0.000000499 0.000000235 14 6 -0.000000257 -0.000000008 0.000000363 15 6 0.000000720 0.000000183 -0.000000059 16 6 0.000000371 0.000001105 -0.000000134 17 6 0.000000682 0.000000958 -0.000000153 18 6 0.000001198 0.000001662 0.000000081 19 6 0.000001724 0.000000615 0.000000293 20 6 0.000000840 0.000000350 0.000000622 21 6 0.000000076 -0.000000364 0.000000170 22 6 -0.000000352 -0.000000037 -0.000000068 23 6 -0.000001043 -0.000000103 -0.000000661 24 6 -0.000000780 -0.000000066 -0.000000247 25 6 -0.000000693 -0.000000214 -0.000000253 26 6 -0.000001268 -0.000000292 -0.000000631 27 6 -0.000001284 -0.000000396 -0.000000294 28 6 -0.000000773 -0.000000680 -0.000000295 29 6 -0.000000090 -0.000000166 0.000000036 30 6 -0.000000156 -0.000000433 0.000000084 31 6 -0.000000015 -0.000000836 -0.000001599 32 1 0.000000211 0.000000365 0.000000068 33 1 0.000001221 -0.000000817 0.000000917 34 1 -0.000000032 0.000001059 -0.000000462 35 1 0.000001513 0.000001520 0.000000170 36 1 0.000000367 -0.000000666 0.000000375 37 1 -0.000001524 0.000000201 -0.000000826 38 1 -0.000001556 0.000000143 -0.000000700 39 1 -0.000001497 -0.000000126 -0.000000704 40 1 0.000000143 -0.000000686 0.000000319 41 1 0.000000067 -0.000000501 0.000000297 42 1 0.000000700 -0.000000843 0.000000682 43 1 -0.000000274 -0.000000968 0.000000262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001918 RMS 0.000000704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001806 RMS 0.000000158 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 106 109 111 116 117 118 124 160 170 179 DE= -1.82D-11 DEPred=-4.48D-11 R= 4.06D-01 Trust test= 4.06D-01 RLast= 2.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00062 0.00166 0.00279 0.00328 0.00766 Eigenvalues --- 0.01060 0.01311 0.01466 0.01657 0.01822 Eigenvalues --- 0.01872 0.01933 0.01993 0.02020 0.02043 Eigenvalues --- 0.02119 0.02160 0.02168 0.02174 0.02206 Eigenvalues --- 0.02226 0.02233 0.02284 0.02296 0.02392 Eigenvalues --- 0.02461 0.02512 0.02576 0.02705 0.02802 Eigenvalues --- 0.02908 0.03455 0.03752 0.03946 0.05501 Eigenvalues --- 0.05602 0.05653 0.06172 0.06703 0.06988 Eigenvalues --- 0.07233 0.07801 0.09054 0.09829 0.12458 Eigenvalues --- 0.12955 0.13819 0.15122 0.15726 0.15862 Eigenvalues --- 0.15904 0.15953 0.16002 0.16013 0.16094 Eigenvalues --- 0.16408 0.17442 0.19443 0.20461 0.21175 Eigenvalues --- 0.21942 0.22231 0.22659 0.22709 0.23631 Eigenvalues --- 0.23980 0.24231 0.24282 0.24414 0.24988 Eigenvalues --- 0.25034 0.25575 0.25844 0.26339 0.28205 Eigenvalues --- 0.28767 0.29724 0.30065 0.31230 0.31818 Eigenvalues --- 0.32945 0.33638 0.34408 0.34924 0.34996 Eigenvalues --- 0.35164 0.35301 0.35387 0.35436 0.35480 Eigenvalues --- 0.35510 0.35577 0.35694 0.35782 0.35970 Eigenvalues --- 0.36020 0.36141 0.36367 0.40636 0.41792 Eigenvalues --- 0.42764 0.43082 0.44215 0.46137 0.46724 Eigenvalues --- 0.46999 0.47098 0.48373 0.49355 0.50336 Eigenvalues --- 0.50765 0.50873 0.51700 0.52857 0.53993 Eigenvalues --- 0.55238 0.55570 0.56951 0.59822 0.60969 Eigenvalues --- 0.64742 0.66491 1.28901 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-1.58419027D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71820 0.28180 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001677 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.24083 -0.00000 -0.00000 -0.00000 -0.00000 3.24083 R3 2.54102 -0.00000 -0.00000 0.00000 0.00000 2.54102 R4 2.55794 0.00000 -0.00000 0.00000 0.00000 2.55794 R5 1.85483 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60610 0.00000 0.00000 0.00000 0.00000 2.60610 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49690 -0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56053 -0.00000 -0.00000 0.00000 0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 -0.00000 -0.00000 2.49263 R11 2.53144 0.00000 0.00000 0.00000 0.00000 2.53144 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60338 0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05061 0.00000 0.00000 -0.00000 -0.00000 2.05061 R20 2.06492 -0.00000 -0.00000 -0.00000 -0.00000 2.06492 R21 2.96306 -0.00000 -0.00000 0.00000 0.00000 2.96306 R22 2.77293 -0.00000 0.00000 -0.00000 -0.00000 2.77293 R23 2.79377 -0.00000 0.00000 -0.00000 -0.00000 2.79377 R24 2.77556 -0.00000 0.00000 -0.00000 -0.00000 2.77556 R25 2.98648 -0.00000 0.00000 -0.00000 -0.00000 2.98648 R26 2.54024 -0.00000 0.00000 -0.00000 -0.00000 2.54024 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73281 0.00000 0.00000 -0.00000 0.00000 2.73281 R29 2.54925 0.00000 -0.00000 0.00000 0.00000 2.54925 R30 2.05726 -0.00000 -0.00000 -0.00000 -0.00000 2.05726 R31 2.51985 -0.00000 -0.00000 0.00000 -0.00000 2.51985 R32 2.79168 -0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 -0.00000 0.00000 0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 0.00000 -0.00000 2.04002 R36 2.78656 0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 -0.00000 0.00000 2.64302 R39 2.61407 0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R41 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70927 0.00000 -0.00000 0.00000 0.00000 2.70927 R45 2.61590 -0.00000 -0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 -0.00000 0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 -0.00000 -0.00000 0.00000 0.00000 1.86980 A3 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-0.00000 0.00001 -0.00001 -0.00001 3.04229 D55 -2.52081 -0.00000 0.00000 -0.00001 -0.00001 -2.52082 D56 0.49078 -0.00000 0.00000 -0.00001 -0.00001 0.49078 D57 1.19138 -0.00000 0.00001 -0.00002 -0.00001 1.19137 D58 -2.08021 0.00000 0.00001 -0.00001 -0.00001 -2.08022 D59 -0.21488 0.00000 0.00000 -0.00001 -0.00000 -0.21488 D60 -2.56671 0.00000 0.00000 -0.00001 -0.00000 -2.56671 D61 2.31336 -0.00000 -0.00000 -0.00000 -0.00000 2.31336 D62 -0.03847 -0.00000 -0.00000 0.00000 -0.00000 -0.03848 D63 3.13313 -0.00000 0.00000 -0.00000 -0.00000 3.13313 D64 -0.20400 -0.00000 0.00000 -0.00000 -0.00000 -0.20401 D65 -0.02304 -0.00000 -0.00000 0.00000 0.00000 -0.02304 D66 2.92300 0.00000 -0.00000 0.00000 0.00000 2.92300 D67 -2.84901 -0.00000 0.00000 -0.00000 0.00000 -2.84901 D68 0.46869 0.00000 0.00000 0.00000 0.00000 0.46869 D69 0.48420 -0.00000 0.00000 0.00000 0.00000 0.48420 D70 -2.48129 0.00000 0.00000 0.00000 0.00000 -2.48129 D71 -0.25702 -0.00000 -0.00000 -0.00000 -0.00000 -0.25703 D72 2.69608 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-0.00000 -0.00000 -0.00000 -0.00000 0.00026 D91 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D92 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D95 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D98 3.14149 0.00000 -0.00000 0.00000 0.00000 3.14149 D99 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D100 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00026 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14158 0.00000 0.00000 -0.00000 0.00000 3.14158 D104 0.00019 0.00000 0.00000 -0.00000 0.00000 0.00019 D105 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D106 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 0.00000 -0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 -0.00000 0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO 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=-1.980638D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733012 5.276204 7.319073 2 9 0 -1.124202 7.878463 3.771817 3 9 0 3.834181 9.718469 3.960940 4 8 0 3.139126 5.677424 4.877600 5 1 0 3.376303 5.429708 3.957929 6 7 0 5.318590 7.406517 0.969535 7 7 0 4.495072 6.001964 2.519029 8 7 0 4.997048 7.113083 3.110119 9 7 0 2.016973 7.547535 8.471806 10 7 0 -0.448180 9.374190 15.437699 11 6 0 4.708228 6.228161 1.237124 12 6 0 5.478249 7.936413 2.169348 13 6 0 4.934064 7.260067 4.554952 14 6 0 3.530431 6.987296 5.059257 15 6 0 2.380825 8.044523 4.920507 16 6 0 1.044598 7.520294 4.566464 17 6 0 0.090876 8.347865 4.105469 18 6 0 0.283496 9.778395 4.193817 19 6 0 1.558970 10.217550 4.182604 20 6 0 2.589625 9.395882 4.384325 21 6 0 3.039601 7.615142 6.291361 22 6 0 2.290497 6.927902 7.363244 23 6 0 1.090023 5.482123 8.895554 24 6 0 1.333208 6.743662 9.357345 25 6 0 0.942606 7.293536 10.668628 26 6 0 0.246706 6.522404 11.606447 27 6 0 -0.113122 7.052095 12.832615 28 6 0 0.221080 8.374179 13.142831 29 6 0 0.916000 9.154797 12.215134 30 6 0 1.270700 8.614348 10.991073 31 6 0 -0.149312 8.927533 14.412498 32 1 0 4.413364 5.519015 0.476966 33 1 0 5.925087 8.892300 2.399081 34 1 0 0.837680 6.466712 4.694728 35 1 0 -0.579295 10.398632 4.430611 36 1 0 3.646667 8.420296 6.691230 37 1 0 0.580437 4.667278 9.387227 38 1 0 -0.020127 5.496133 11.383131 39 1 0 -0.652011 6.446623 13.551950 40 1 0 1.174848 10.179389 12.455842 41 1 0 1.808923 9.212642 10.267054 42 1 0 5.278751 8.256677 4.810833 43 1 0 5.595403 6.522576 5.016203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245803 0.000000 3 F 5.951949 5.292160 0.000000 4 O 2.845862 4.923748 4.201597 0.000000 5 H 3.744498 5.126948 4.313135 0.981535 0.000000 6 N 7.596792 7.041668 4.061661 4.797166 4.075629 7 N 5.585350 6.055326 4.040828 2.739849 1.910381 8 N 5.634124 6.204302 2.977279 2.938874 2.485830 9 N 2.562884 5.662720 5.325703 4.204149 5.167984 10 N 9.352175 11.780790 12.254516 11.749491 12.726773 11 C 6.837268 6.570038 4.512801 4.002306 3.132783 12 C 6.900956 6.794382 3.014711 4.231921 3.728374 13 C 4.671490 6.139895 2.757958 2.414677 2.476544 14 C 3.356385 4.910936 2.959370 1.379088 1.913834 15 C 3.719728 3.692191 2.415597 2.485965 2.958850 16 C 3.617556 2.337401 3.602833 2.807138 3.190253 17 C 4.739089 1.344647 3.988957 4.125442 4.396754 18 C 5.669043 2.401965 3.558819 5.043823 5.341552 19 C 5.855308 3.583223 2.339830 4.857228 5.126072 20 C 5.130135 4.058354 1.353602 3.791069 4.065860 21 C 2.869495 4.873879 3.238240 2.400704 3.214716 22 C 1.743802 5.045997 4.663250 2.909003 3.875530 23 C 1.714972 6.074365 7.058856 4.514523 5.441504 24 C 2.543193 6.206832 6.650228 4.946344 5.920676 25 C 3.989222 7.223562 7.696401 6.400979 7.377684 26 C 4.705709 8.068440 9.029872 7.372752 8.335958 27 C 6.079568 9.154411 10.069626 8.703397 9.673070 28 C 6.767536 9.480054 9.958350 9.170688 10.148289 29 C 6.299397 8.779581 8.772983 8.418659 9.386736 30 C 4.984026 7.641645 7.563946 7.034990 8.002538 31 C 8.197074 10.736621 11.212888 10.596760 11.574228 32 H 7.352392 6.862046 5.487161 4.584141 3.633259 33 H 7.406482 7.252913 2.737489 4.923420 4.573385 34 H 3.017635 2.587236 4.482341 2.439892 2.839517 35 H 6.318959 2.661237 4.490210 6.026297 6.368704 36 H 3.733842 5.619408 3.029010 3.327191 4.060499 37 H 2.444684 6.689569 8.096046 5.282426 6.154303 38 H 4.431527 8.051496 9.368710 7.234341 8.165401 39 H 6.775468 9.895662 11.082345 9.497828 10.454983 40 H 7.123143 9.273197 8.913354 9.030827 9.981003 41 H 4.918527 7.250612 6.642636 6.581294 7.521459 42 H 5.267519 6.497723 2.223945 3.351866 3.512621 43 H 4.666340 6.967067 3.798580 2.601306 2.690485 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197843 6.630635 6.149576 0.000000 10 N 15.698890 14.237264 13.665005 7.611656 0.000000 11 C 1.353761 1.319045 2.091558 7.830978 15.431862 12 C 1.321300 2.197955 1.339581 7.200877 14.602702 13 C 3.608950 2.433212 1.453655 4.892219 12.323647 14 C 4.483200 2.890358 2.442525 3.774906 11.368319 15 C 4.964645 3.795944 3.315073 3.604318 10.971901 16 C 5.587294 4.289882 4.231858 4.024668 11.128749 17 C 6.168405 5.236124 5.156155 4.838934 11.391372 18 C 6.432261 5.899468 5.522306 5.126682 11.274911 19 C 5.688626 5.399939 4.754821 5.073067 11.463729 20 C 4.802668 4.316102 3.553936 4.522369 11.463237 21 C 5.793025 4.353301 3.768814 2.409291 9.945571 22 C 7.090694 5.402216 5.044679 1.299103 8.870259 23 C 9.187265 7.247390 7.169110 2.303199 7.766204 24 C 9.310102 7.570341 7.251760 1.377652 6.860301 25 C 10.641166 8.983549 8.579168 2.458619 5.385856 26 C 11.817342 10.044931 9.752038 3.743089 4.826390 27 C 13.052271 11.344968 10.983829 4.878465 3.505831 28 C 13.232918 11.694425 11.182823 5.072183 2.591207 29 C 12.202573 10.805765 10.184539 4.219945 3.506287 30 C 10.875453 9.433804 8.845841 2.835792 4.827463 31 C 14.591939 13.099002 12.550738 6.472171 1.157524 32 H 2.150516 2.099984 3.132927 8.589240 16.196312 33 H 2.149183 3.226975 2.128953 7.345729 14.520893 34 H 5.902444 4.280908 4.497680 4.101857 11.203495 35 H 7.464372 6.980977 6.605614 5.585751 11.055436 36 H 6.046559 4.896467 4.044341 2.566722 9.704556 37 H 10.040472 8.017350 8.055464 3.346268 7.734421 38 H 11.857253 9.960683 9.809654 4.102906 5.626906 39 H 13.960180 12.182591 11.890663 5.843230 3.488301 40 H 12.521768 11.278964 10.552440 4.848543 3.489131 41 H 10.100679 8.806574 8.111351 2.457394 5.644128 42 H 3.934454 3.309116 2.068717 4.954271 12.123401 43 H 4.151325 2.778065 2.083239 5.079065 12.379991 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481926 2.538638 0.000000 14 C 4.070895 3.611979 1.516217 0.000000 15 C 4.720517 4.144225 2.695929 1.567985 0.000000 16 C 5.116277 5.057330 3.898179 2.589652 1.478399 17 C 5.834422 5.739482 4.984156 3.819869 2.449524 18 C 6.397222 5.871698 5.300960 4.368273 2.816590 19 C 5.874427 4.961606 4.502956 3.884549 2.437620 20 C 4.942449 3.921775 3.176038 2.672440 1.468761 21 C 5.500303 4.800125 2.594260 1.467373 1.580378 22 C 6.623021 6.177007 3.871084 2.617121 2.687372 23 C 8.502912 8.397732 6.064534 4.789395 4.902352 24 C 8.808773 8.382799 6.024601 4.833291 4.740809 25 C 10.211180 9.655212 7.301363 6.185117 5.972717 26 C 11.292237 10.882431 8.499357 7.339256 7.181442 27 C 12.584899 12.072726 9.697271 8.585149 8.355007 28 C 12.902935 12.175663 9.859266 8.844174 8.507630 29 C 11.977599 11.100287 8.855125 7.920851 7.522632 30 C 10.613670 9.797239 7.528477 6.552871 6.197487 31 C 14.299397 13.510976 11.215720 10.236608 9.863021 32 H 1.080589 3.137188 4.464566 4.892117 5.500406 33 H 3.150956 1.079889 2.879946 4.054621 4.431491 34 H 5.195485 5.483835 4.174843 2.766730 2.218504 35 H 7.453125 6.918791 6.345327 5.377942 3.813677 36 H 5.973243 4.902678 2.750856 2.174934 2.208851 37 H 9.268181 9.315234 7.001965 5.728549 5.882072 38 H 11.217605 11.003677 8.618556 7.404148 7.350127 39 H 13.432602 13.013961 10.621295 9.482140 9.287259 40 H 12.407925 11.373749 9.223786 8.393313 7.924223 41 H 9.942471 8.981401 6.797586 5.919198 5.502467 42 H 4.148707 2.668297 1.085134 2.174779 2.907751 43 H 3.892967 3.180761 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344238 0.000000 18 C 2.411879 1.446140 0.000000 19 C 2.772565 2.378439 1.349006 0.000000 20 C 2.436824 2.723940 2.345387 1.333447 0.000000 21 C 2.638996 3.742992 4.083561 3.662192 2.647697 22 C 3.118521 4.179441 4.711543 4.633940 3.879996 23 C 4.785104 5.670598 6.419872 6.697468 6.157719 24 C 4.861995 5.630192 6.080585 6.236731 5.774407 25 C 6.107227 6.701650 6.966500 7.141308 6.828250 26 C 7.154983 7.721481 8.096290 8.395808 8.118201 27 C 8.359951 8.825175 9.067461 9.361554 9.174518 28 C 8.658023 9.038338 9.058728 9.245195 9.130460 29 C 7.822421 8.191375 8.070344 8.128001 8.011286 30 C 6.521017 6.991033 6.966510 7.000615 6.782291 31 C 10.017490 10.326110 10.263173 10.451464 10.406026 32 H 5.663718 6.312870 7.000936 6.629898 5.798584 33 H 5.513540 6.102965 5.986133 4.899002 3.914089 34 H 1.081342 2.108004 3.394889 3.853740 3.427199 35 H 3.307614 2.181855 1.088657 2.160202 3.324109 36 H 3.477843 4.397164 4.403683 3.725830 2.718624 37 H 5.620934 6.456265 7.292681 7.671450 7.171162 38 H 7.190119 7.817229 8.373541 8.754023 8.426277 39 H 9.207073 9.664502 9.977500 10.338906 10.161283 40 H 8.326466 8.617320 8.319637 8.282239 8.231942 41 H 5.995412 6.454817 6.287385 6.171941 5.937135 42 H 4.304652 5.236402 5.258223 4.251643 2.951456 43 H 4.680548 5.870344 6.284348 5.535388 4.205932 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365237 0.000000 25 C 4.864288 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975519 4.405999 3.776838 2.419854 28 C 7.447338 6.306966 5.211373 4.269112 2.794650 29 C 6.478527 5.512634 4.953627 3.762258 2.420058 30 C 5.120031 4.128586 3.772887 2.484439 1.398628 31 C 8.822948 7.722899 6.621440 5.702782 4.228332 32 H 6.331521 7.342503 9.050888 9.478831 10.911694 33 H 5.010689 6.458485 8.786997 8.609264 9.786040 34 H 2.952386 3.073167 4.322040 4.697047 6.031760 35 H 4.930173 5.374199 6.847948 6.425665 7.132367 36 H 1.084756 2.125568 4.475302 3.907858 4.939760 37 H 4.931712 3.482991 1.079533 2.208829 2.944551 38 H 6.307001 4.852673 2.724091 2.737089 2.160561 39 H 8.228584 6.869501 5.064283 4.650165 3.402000 40 H 6.932063 6.144216 5.894672 4.629253 3.402384 41 H 4.457882 3.726133 4.039134 2.673899 2.143534 42 H 2.759949 4.148507 6.475225 6.207036 7.351433 43 H 3.058080 4.073733 6.035757 6.087750 7.361577 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421101 1.397462 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433682 2.452539 3.717616 32 H 11.926155 13.247697 13.643728 12.776347 11.401923 33 H 11.074114 12.194464 12.175069 11.023373 9.775628 34 H 6.937162 8.214129 8.682688 7.986766 6.666619 35 H 8.197563 9.055954 8.980077 8.023828 7.045978 36 H 6.270652 7.329706 7.304787 6.205606 4.916454 37 H 2.911667 4.247243 5.289121 5.314835 4.316033 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403056 2.154160 1.083850 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631891 9.740241 9.747616 8.640827 7.374806 43 H 8.487631 9.693501 9.917351 8.980535 7.666657 31 32 33 34 35 31 C 0.000000 32 H 15.054403 0.000000 33 H 13.461863 4.166398 0.000000 34 H 10.072976 5.610094 6.085653 0.000000 35 H 10.098865 8.023005 6.978763 4.187788 0.000000 36 H 8.618858 6.900893 4.882267 3.961428 5.184878 37 H 6.628397 9.737019 9.759625 5.032265 7.665601 38 H 4.579111 11.772884 11.295693 6.812679 8.525532 39 H 2.673605 14.052532 13.176723 8.981646 9.940949 40 H 2.673769 13.255208 11.196420 8.610026 8.217628 41 H 4.593547 10.782941 8.885405 6.287628 6.416714 42 H 11.050153 5.198662 2.576493 4.789631 6.248939 43 H 11.272796 4.796772 3.545929 4.768899 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545746 0.000000 38 H 6.634006 2.243058 0.000000 39 H 8.333276 4.693603 2.450812 0.000000 40 H 6.514219 6.336646 4.950915 4.297953 0.000000 41 H 4.097759 4.789948 4.289929 4.949505 2.475367 42 H 2.495268 7.476718 8.882219 10.717152 8.887351 43 H 3.194469 6.906364 8.551347 10.578040 9.394777 41 42 43 41 H 0.000000 42 H 6.536354 0.000000 43 H 7.010373 1.774698 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): 0.3202122 0.0637648 0.0616382 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 2859.4098527627 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000011 -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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2521. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1152 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2521. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 3104 2921. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000001072 0.000000151 -0.000000519 2 9 0.000000784 0.000002026 -0.000000398 3 9 0.000001320 -0.000000098 0.000000570 4 8 -0.000000484 0.000000179 0.000000023 5 1 -0.000000352 -0.000000034 -0.000000467 6 7 0.000000741 -0.000000267 0.000000720 7 7 -0.000000159 0.000000075 -0.000000030 8 7 0.000000369 -0.000000428 0.000000570 9 7 -0.000000233 -0.000000318 0.000000161 10 7 -0.000000215 -0.000000941 -0.000001222 11 6 0.000000546 0.000000082 -0.000000001 12 6 0.000000982 -0.000000458 0.000000503 13 6 0.000000397 -0.000000757 0.000000448 14 6 0.000000009 -0.000000458 -0.000000029 15 6 0.000000721 0.000000445 0.000000067 16 6 0.000000237 0.000000743 -0.000000244 17 6 0.000000471 0.000001519 -0.000000242 18 6 0.000001497 0.000001157 0.000000081 19 6 0.000001379 0.000000761 0.000000573 20 6 0.000001116 0.000000327 0.000000302 21 6 0.000000205 -0.000000079 0.000000175 22 6 -0.000000308 -0.000000233 -0.000000042 23 6 -0.000001127 0.000000140 -0.000000469 24 6 -0.000000806 -0.000000168 -0.000000389 25 6 -0.000000763 -0.000000300 -0.000000270 26 6 -0.000001061 -0.000000014 -0.000000468 27 6 -0.000001088 -0.000000364 -0.000000665 28 6 -0.000000558 -0.000000284 -0.000000261 29 6 -0.000000206 -0.000000618 -0.000000093 30 6 -0.000000309 -0.000000367 0.000000016 31 6 -0.000001264 -0.000000123 0.000001296 32 1 0.000000168 0.000000301 -0.000000084 33 1 0.000001272 -0.000000564 0.000000830 34 1 -0.000000126 0.000000798 -0.000000404 35 1 0.000001516 0.000001583 0.000000050 36 1 0.000000356 -0.000000483 0.000000452 37 1 -0.000001594 0.000000190 -0.000000801 38 1 -0.000001531 -0.000000032 -0.000000753 39 1 -0.000001532 -0.000000142 -0.000000590 40 1 0.000000126 -0.000000584 0.000000369 41 1 0.000000096 -0.000000493 0.000000234 42 1 0.000000559 -0.000000836 0.000000595 43 1 -0.000000081 -0.000001031 0.000000404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002026 RMS 0.000000683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001267 RMS 0.000000117 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 106 107 109 111 116 117 118 124 160 180 DE= -1.64D-11 DEPred=-1.98D-11 R= 8.27D-01 Trust test= 8.27D-01 RLast= 7.85D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00010 0.00218 0.00259 0.00302 0.00765 Eigenvalues --- 0.00894 0.01324 0.01479 0.01670 0.01793 Eigenvalues --- 0.01854 0.01876 0.01943 0.02011 0.02029 Eigenvalues --- 0.02109 0.02145 0.02169 0.02179 0.02207 Eigenvalues --- 0.02226 0.02233 0.02287 0.02303 0.02395 Eigenvalues --- 0.02439 0.02476 0.02578 0.02694 0.02784 Eigenvalues --- 0.02817 0.03393 0.03740 0.03939 0.05349 Eigenvalues --- 0.05597 0.05824 0.06102 0.06690 0.06958 Eigenvalues --- 0.07483 0.07672 0.09128 0.09726 0.12371 Eigenvalues --- 0.12950 0.14257 0.15202 0.15659 0.15851 Eigenvalues --- 0.15901 0.15951 0.16002 0.16014 0.16089 Eigenvalues --- 0.16339 0.17355 0.19771 0.20590 0.21204 Eigenvalues --- 0.21976 0.22300 0.22586 0.22669 0.23623 Eigenvalues --- 0.23925 0.24226 0.24306 0.24457 0.24989 Eigenvalues --- 0.25235 0.25521 0.26212 0.26462 0.28277 Eigenvalues --- 0.28863 0.29690 0.30344 0.31327 0.31551 Eigenvalues --- 0.32969 0.33876 0.34387 0.34918 0.35017 Eigenvalues --- 0.35187 0.35344 0.35407 0.35453 0.35481 Eigenvalues --- 0.35527 0.35574 0.35707 0.35796 0.36009 Eigenvalues --- 0.36029 0.36172 0.36360 0.40729 0.41773 Eigenvalues --- 0.42761 0.43040 0.45150 0.46139 0.46718 Eigenvalues --- 0.47048 0.47253 0.48330 0.49365 0.50329 Eigenvalues --- 0.50879 0.51570 0.51717 0.52942 0.54025 Eigenvalues --- 0.55461 0.56742 0.57187 0.59958 0.61686 Eigenvalues --- 0.64681 0.67763 1.24508 Eigenvalue 1 is 9.67D-05 Eigenvector: D88 D87 D86 D85 D75 1 -0.47508 -0.46776 -0.44770 -0.44038 -0.15802 D77 D79 D76 D78 D80 1 -0.15800 -0.15410 -0.12987 -0.12985 -0.12595 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-1.74616289D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.14267 0.85733 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001627 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 -0.00000 0.00000 0.00000 3.29531 R2 3.24083 -0.00000 0.00000 -0.00000 -0.00000 3.24083 R3 2.54102 -0.00000 -0.00000 0.00000 0.00000 2.54102 R4 2.55794 0.00000 -0.00000 -0.00000 -0.00000 2.55794 R5 1.85483 0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60610 -0.00000 -0.00000 0.00000 0.00000 2.60610 R7 2.55824 -0.00000 -0.00000 0.00000 0.00000 2.55824 R8 2.49689 -0.00000 0.00000 0.00000 0.00000 2.49690 R9 2.56053 0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53144 0.00000 -0.00000 -0.00000 -0.00000 2.53144 R12 2.74701 -0.00000 -0.00000 0.00000 0.00000 2.74701 R13 2.45495 0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60338 -0.00000 -0.00000 0.00000 0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 0.00000 0.00000 2.18740 R16 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 -0.00000 -0.00000 0.00000 -0.00000 2.86523 R19 2.05061 -0.00000 0.00000 -0.00000 0.00000 2.05061 R20 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96306 0.00000 -0.00000 -0.00000 -0.00000 2.96306 R22 2.77293 0.00000 0.00000 -0.00000 0.00000 2.77293 R23 2.79377 0.00000 0.00000 -0.00000 0.00000 2.79377 R24 2.77556 0.00000 0.00000 0.00000 0.00000 2.77556 R25 2.98648 0.00000 0.00000 -0.00000 -0.00000 2.98648 R26 2.54024 0.00000 0.00000 -0.00000 -0.00000 2.54024 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73281 -0.00000 -0.00000 0.00000 0.00000 2.73281 R29 2.54925 -0.00000 -0.00000 -0.00000 -0.00000 2.54925 R30 2.05726 0.00000 0.00000 -0.00000 -0.00000 2.05726 R31 2.51985 -0.00000 0.00000 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1.79678 0.00000 0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 0.00000 0.00000 -0.00000 0.00000 1.79616 A5 1.90786 -0.00000 0.00000 0.00000 0.00000 1.90786 A6 2.09492 0.00000 0.00000 -0.00000 0.00000 2.09492 A7 2.28028 -0.00000 -0.00000 0.00000 -0.00000 2.28028 A8 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A9 1.99789 -0.00000 -0.00000 0.00000 -0.00000 1.99789 A10 2.15941 0.00000 0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 0.00000 0.00000 -0.00000 0.00000 2.12589 A12 1.92604 -0.00000 -0.00000 0.00000 0.00000 1.92604 A13 2.21201 -0.00000 -0.00000 0.00000 -0.00000 2.21201 A14 2.14513 0.00000 0.00000 -0.00000 0.00000 2.14513 A15 1.93105 -0.00000 -0.00000 0.00000 0.00000 1.93105 A16 1.88965 -0.00000 -0.00000 0.00000 0.00000 1.88965 A17 1.90190 0.00000 0.00000 -0.00000 -0.00000 1.90190 A18 1.96152 0.00000 -0.00000 0.00000 0.00000 1.96152 A19 1.87388 -0.00000 0.00000 -0.00000 0.00000 1.87388 A20 1.90506 -0.00000 0.00000 -0.00000 -0.00000 1.90506 A21 1.97114 0.00000 0.00000 -0.00000 0.00000 1.97114 A22 2.00505 -0.00000 -0.00000 0.00000 -0.00000 2.00505 A23 2.00654 0.00000 0.00000 -0.00000 -0.00000 2.00654 A24 2.12704 0.00000 -0.00000 0.00000 0.00000 2.12704 A25 2.10826 -0.00000 -0.00000 0.00000 0.00000 2.10826 A26 2.03172 -0.00000 0.00000 0.00000 0.00000 2.03172 A27 2.15129 0.00000 0.00000 -0.00000 -0.00000 2.15129 A28 1.94692 -0.00000 -0.00000 -0.00000 -0.00000 1.94692 A29 2.08076 -0.00000 -0.00000 0.00000 -0.00000 2.08076 A30 2.10293 0.00000 0.00000 -0.00000 0.00000 2.10293 A31 2.10028 -0.00000 -0.00000 0.00000 0.00000 2.10028 A32 2.08293 0.00000 0.00000 -0.00000 -0.00000 2.08293 A33 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A34 2.10750 0.00000 0.00000 -0.00000 -0.00000 2.10750 A35 2.07241 -0.00000 -0.00000 0.00000 0.00000 2.07241 A36 2.08696 0.00000 0.00000 -0.00000 -0.00000 2.08696 A37 2.03471 0.00000 0.00000 -0.00000 -0.00000 2.03471 A38 2.06157 -0.00000 0.00000 0.00000 0.00000 2.06157 A39 2.17204 -0.00000 -0.00000 0.00000 0.00000 2.17204 A40 2.12815 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-0.92350 D37 2.85981 0.00000 0.00000 -0.00000 -0.00000 2.85981 D38 1.55126 0.00000 0.00000 -0.00000 -0.00000 1.55126 D39 -0.03816 0.00000 0.00000 -0.00000 -0.00000 -0.03816 D40 -2.56369 0.00000 0.00000 -0.00000 0.00000 -2.56369 D41 2.45035 0.00000 0.00000 -0.00000 0.00000 2.45035 D42 -0.07518 0.00000 0.00000 -0.00000 0.00000 -0.07518 D43 0.10051 0.00000 0.00000 -0.00000 -0.00000 0.10050 D44 2.67380 0.00000 0.00000 -0.00000 0.00000 2.67380 D45 -2.36171 0.00000 -0.00000 -0.00000 -0.00000 -2.36171 D46 0.21158 0.00000 0.00000 0.00000 0.00000 0.21158 D47 -2.85275 -0.00000 -0.00000 0.00000 -0.00000 -2.85275 D48 0.30328 -0.00000 -0.00000 -0.00000 -0.00000 0.30328 D49 -0.25741 -0.00000 -0.00000 -0.00000 -0.00000 -0.25741 D50 2.89862 0.00000 -0.00000 -0.00000 -0.00000 2.89862 D51 2.32168 -0.00000 -0.00000 -0.00000 -0.00001 2.32168 D52 -0.80547 -0.00000 -0.00000 -0.00000 -0.00000 -0.80547 D53 0.03070 0.00000 0.00001 -0.00000 0.00000 0.03071 D54 3.04229 0.00000 0.00001 -0.00000 0.00000 3.04230 D55 -2.52082 0.00000 0.00001 -0.00000 0.00000 -2.52081 D56 0.49078 0.00000 0.00001 -0.00000 0.00000 0.49078 D57 1.19137 0.00000 0.00001 -0.00000 0.00001 1.19138 D58 -2.08022 0.00000 0.00001 -0.00000 0.00000 -2.08022 D59 -0.21488 0.00000 0.00000 -0.00000 0.00000 -0.21488 D60 -2.56671 0.00000 0.00000 -0.00000 0.00000 -2.56671 D61 2.31336 0.00000 0.00000 -0.00000 -0.00000 2.31336 D62 -0.03848 0.00000 0.00000 -0.00000 -0.00000 -0.03848 D63 3.13313 0.00000 0.00000 -0.00000 0.00000 3.13313 D64 -0.20401 0.00000 0.00000 -0.00000 0.00000 -0.20401 D65 -0.02304 0.00000 -0.00000 0.00000 0.00000 -0.02304 D66 2.92300 -0.00000 -0.00000 0.00000 0.00000 2.92301 D67 -2.84901 0.00000 -0.00000 0.00000 0.00000 -2.84900 D68 0.46869 -0.00000 -0.00000 0.00001 0.00001 0.46869 D69 0.48420 0.00000 -0.00000 0.00000 0.00000 0.48420 D70 -2.48129 -0.00000 -0.00000 0.00001 0.00001 -2.48128 D71 -0.25703 0.00000 0.00000 -0.00001 -0.00000 -0.25703 D72 2.69608 0.00000 0.00001 -0.00001 -0.00001 2.69607 D73 2.76701 -0.00000 -0.00001 0.00001 -0.00000 2.76701 D74 -0.24008 -0.00000 -0.00001 0.00001 0.00000 -0.24008 D75 -0.09111 0.00000 -0.00000 0.00000 0.00000 -0.09111 D76 3.02337 0.00000 -0.00000 0.00001 0.00000 3.02338 D77 1.24787 0.00000 -0.00000 0.00000 -0.00000 1.24787 D78 -1.92083 0.00000 -0.00000 0.00000 0.00000 -1.92083 D79 -2.68772 0.00000 -0.00001 0.00000 -0.00000 -2.68772 D80 0.42677 0.00000 -0.00000 0.00000 0.00000 0.42677 D81 0.00534 -0.00000 0.00000 -0.00000 -0.00000 0.00534 D82 -3.13558 -0.00000 -0.00000 -0.00000 -0.00000 -3.13558 D83 3.13998 0.00000 0.00000 -0.00000 0.00000 3.13999 D84 -0.00094 0.00000 0.00000 -0.00000 0.00000 -0.00094 D85 3.14128 0.00000 0.00002 -0.00000 0.00002 3.14130 D86 -0.00032 0.00000 0.00002 -0.00000 0.00002 -0.00030 D87 -0.00101 0.00000 0.00003 -0.00000 0.00003 -0.00099 D88 3.14057 0.00000 0.00003 0.00000 0.00003 3.14060 D89 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D90 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D91 0.00010 -0.00000 0.00000 -0.00000 0.00000 0.00011 D92 -3.14132 0.00000 0.00000 -0.00000 0.00000 -3.14132 D93 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D94 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D95 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D96 -3.14151 0.00000 -0.00000 0.00000 -0.00000 -3.14151 D97 -0.00023 0.00000 -0.00000 0.00000 -0.00000 -0.00023 D98 3.14149 0.00000 -0.00000 0.00000 -0.00000 3.14149 D99 3.14120 0.00000 -0.00000 0.00000 -0.00000 3.14120 D100 -0.00026 -0.00000 -0.00000 0.00000 -0.00000 -0.00026 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D104 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 -0.00000 0.00000 -0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14158 D107 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 -0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 -0.00000 0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 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 0.000016 0.000004 NO Predicted change in Energy=-1.951576D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733012 5.276202 7.319071 2 9 0 -1.124204 7.878480 3.771836 3 9 0 3.834187 9.718465 3.960936 4 8 0 3.139123 5.677422 4.877596 5 1 0 3.376298 5.429708 3.957924 6 7 0 5.318589 7.406512 0.969529 7 7 0 4.495065 6.001962 2.519023 8 7 0 4.997047 7.113079 3.110114 9 7 0 2.016981 7.547531 8.471808 10 7 0 -0.448203 9.374195 15.437688 11 6 0 4.708221 6.228159 1.237119 12 6 0 5.478251 7.936407 2.169344 13 6 0 4.934066 7.260061 4.554947 14 6 0 3.530433 6.987294 5.059255 15 6 0 2.380830 8.044524 4.920511 16 6 0 1.044600 7.520301 4.566471 17 6 0 0.090878 8.347877 4.105484 18 6 0 0.283503 9.778405 4.193840 19 6 0 1.558979 10.217554 4.182618 20 6 0 2.589633 9.395883 4.384330 21 6 0 3.039608 7.615138 6.291361 22 6 0 2.290503 6.927898 7.363245 23 6 0 1.090023 5.482122 8.895552 24 6 0 1.333213 6.743660 9.357345 25 6 0 0.942608 7.293534 10.668627 26 6 0 0.246728 6.522395 11.606455 27 6 0 -0.113105 7.052088 12.832621 28 6 0 0.221071 8.374181 13.142825 29 6 0 0.915972 9.154805 12.215119 30 6 0 1.270678 8.614354 10.991061 31 6 0 -0.149328 8.927538 14.412488 32 1 0 4.413354 5.519015 0.476961 33 1 0 5.925093 8.892291 2.399076 34 1 0 0.837680 6.466719 4.694729 35 1 0 -0.579282 10.398645 4.430647 36 1 0 3.646677 8.420289 6.691231 37 1 0 0.580433 4.667279 9.387223 38 1 0 -0.020084 5.496117 11.383148 39 1 0 -0.651979 6.446610 13.551962 40 1 0 1.174801 10.179404 12.455819 41 1 0 1.808887 9.212654 10.267036 42 1 0 5.278756 8.256670 4.810829 43 1 0 5.595404 6.522568 5.016196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245799 0.000000 3 F 5.951950 5.292159 0.000000 4 O 2.845862 4.923750 4.201596 0.000000 5 H 3.744498 5.126951 4.313133 0.981534 0.000000 6 N 7.596793 7.041680 4.061661 4.797166 4.075629 7 N 5.585350 6.055332 4.040825 2.739848 1.910380 8 N 5.634125 6.204307 2.977277 2.938874 2.485829 9 N 2.562884 5.662711 5.325707 4.204149 5.167984 10 N 9.352175 11.780757 12.254519 11.749493 12.726774 11 C 6.837268 6.570048 4.512799 4.002305 3.132782 12 C 6.900957 6.794391 3.014711 4.231921 3.728373 13 C 4.671491 6.139897 2.757958 2.414678 2.476544 14 C 3.356386 4.910937 2.959370 1.379089 1.913834 15 C 3.719727 3.692192 2.415598 2.485965 2.958850 16 C 3.617555 2.337401 3.602832 2.807139 3.190254 17 C 4.739085 1.344647 3.988957 4.125444 4.396757 18 C 5.669037 2.401966 3.558820 5.043823 5.341555 19 C 5.855304 3.583222 2.339830 4.857226 5.126071 20 C 5.130135 4.058355 1.353601 3.791069 4.065859 21 C 2.869496 4.873878 3.238244 2.400704 3.214716 22 C 1.743803 5.045993 4.663254 2.909003 3.875530 23 C 1.714972 6.074355 7.058858 4.514524 5.441504 24 C 2.543193 6.206820 6.650231 4.946345 5.920677 25 C 3.989221 7.223544 7.696404 6.400980 7.377684 26 C 4.705709 8.068436 9.029877 7.372752 8.335958 27 C 6.079568 9.154401 10.069631 8.703397 9.673071 28 C 6.767536 9.480027 9.958352 9.170690 10.148289 29 C 6.299397 8.779541 8.772983 8.418661 9.386737 30 C 4.984026 7.641608 7.563947 7.034992 8.002538 31 C 8.197074 10.736591 11.212890 10.596761 11.574229 32 H 7.352392 6.862057 5.487158 4.584141 3.633259 33 H 7.406484 7.252921 2.737491 4.923420 4.573385 34 H 3.017635 2.587235 4.482339 2.439892 2.839516 35 H 6.318950 2.661241 4.490210 6.026296 6.368706 36 H 3.733843 5.619406 3.029015 3.327192 4.060499 37 H 2.444683 6.689556 8.096048 5.282426 6.154303 38 H 4.431527 8.051509 9.368718 7.234341 8.165401 39 H 6.775467 9.895660 11.082351 9.497828 10.454983 40 H 7.123143 9.273146 8.913352 9.030829 9.981003 41 H 4.918527 7.250563 6.642634 6.581297 7.521460 42 H 5.267521 6.497725 2.223947 3.351866 3.512622 43 H 4.666341 6.967069 3.798581 2.601307 2.690486 6 7 8 9 10 6 N 0.000000 7 N 2.247640 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197846 6.630636 6.149577 0.000000 10 N 15.698894 14.237267 13.665009 7.611657 0.000000 11 C 1.353761 1.319045 2.091558 7.830979 15.431864 12 C 1.321300 2.197955 1.339580 7.200880 14.602707 13 C 3.608950 2.433212 1.453655 4.892221 12.323654 14 C 4.483202 2.890358 2.442525 3.774907 11.368321 15 C 4.964649 3.795944 3.315074 3.604317 10.971895 16 C 5.587299 4.289884 4.231860 4.024664 11.128736 17 C 6.168415 5.236129 5.156160 4.838926 11.391347 18 C 6.432274 5.899474 5.522311 5.126671 11.274880 19 C 5.688634 5.399941 4.754823 5.073060 11.463710 20 C 4.802672 4.316103 3.553936 4.522368 11.463230 21 C 5.793028 4.353301 3.768815 2.409291 9.945572 22 C 7.090697 5.402216 5.044680 1.299104 8.870260 23 C 9.187267 7.247390 7.169111 2.303199 7.766204 24 C 9.310105 7.570342 7.251762 1.377652 6.860301 25 C 10.641169 8.983549 8.579170 2.458619 5.385857 26 C 11.817344 10.044931 9.752038 3.743089 4.826390 27 C 13.052274 11.344968 10.983830 4.878465 3.505831 28 C 13.232920 11.694426 11.182826 5.072183 2.591207 29 C 12.202576 10.805767 10.184544 4.219945 3.506288 30 C 10.875456 9.433805 8.845845 2.835792 4.827464 31 C 14.591942 13.099004 12.550741 6.472171 1.157525 32 H 2.150516 2.099985 3.132927 8.589241 16.196312 33 H 2.149184 3.226975 2.128953 7.345732 14.520900 34 H 5.902446 4.280907 4.497679 4.101857 11.203485 35 H 7.464387 6.980983 6.605619 5.585733 11.055390 36 H 6.046561 4.896467 4.044342 2.566723 9.704560 37 H 10.040473 8.017350 8.055465 3.346268 7.734422 38 H 11.857255 9.960681 9.809652 4.102906 5.626906 39 H 13.960183 12.182590 11.890663 5.843230 3.488301 40 H 12.521771 11.278967 10.552446 4.848543 3.489133 41 H 10.100683 8.806577 8.111358 2.457394 5.644129 42 H 3.934455 3.309116 2.068718 4.954273 12.123410 43 H 4.151324 2.778065 2.083239 5.079066 12.380003 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481926 2.538638 0.000000 14 C 4.070896 3.611980 1.516217 0.000000 15 C 4.720520 4.144228 2.695929 1.567984 0.000000 16 C 5.116281 5.057334 3.898180 2.589652 1.478399 17 C 5.834431 5.739490 4.984158 3.819870 2.449525 18 C 6.397232 5.871708 5.300962 4.368273 2.816590 19 C 5.874433 4.961612 4.502955 3.884547 2.437619 20 C 4.942452 3.921779 3.176037 2.672440 1.468762 21 C 5.500304 4.800127 2.594260 1.467374 1.580377 22 C 6.623022 6.177009 3.871085 2.617122 2.687371 23 C 8.502913 8.397734 6.064535 4.789396 4.902350 24 C 8.808774 8.382801 6.024603 4.833292 4.740807 25 C 10.211181 9.655214 7.301366 6.185118 5.972714 26 C 11.292237 10.882432 8.499356 7.339256 7.181443 27 C 12.584900 12.072728 9.697272 8.585149 8.355006 28 C 12.902936 12.175667 9.859271 8.844175 8.507625 29 C 11.977600 11.100292 8.855133 7.920853 7.522622 30 C 10.613671 9.797243 7.528485 6.552873 6.197477 31 C 14.299398 13.510980 11.215726 10.236609 9.863015 32 H 1.080589 3.137188 4.464567 4.892117 5.500408 33 H 3.150956 1.079889 2.879945 4.054622 4.431494 34 H 5.195485 5.483836 4.174843 2.766731 2.218504 35 H 7.453138 6.918802 6.345326 5.377939 3.813675 36 H 5.973245 4.902680 2.750856 2.174934 2.208850 37 H 9.268181 9.315235 7.001967 5.728550 5.882069 38 H 11.217606 11.003677 8.618552 7.404149 7.350133 39 H 13.432603 13.013962 10.621294 9.482140 9.287260 40 H 12.407926 11.373755 9.223797 8.393315 7.924210 41 H 9.942473 8.981407 6.797598 5.919201 5.502453 42 H 4.148707 2.668297 1.085134 2.174779 2.907750 43 H 3.892967 3.180760 1.092710 2.117056 3.557947 16 17 18 19 20 16 C 0.000000 17 C 1.344238 0.000000 18 C 2.411879 1.446141 0.000000 19 C 2.772563 2.378437 1.349006 0.000000 20 C 2.436825 2.723941 2.345389 1.333446 0.000000 21 C 2.638996 3.742990 4.083557 3.662189 2.647697 22 C 3.118519 4.179437 4.711536 4.633935 3.879996 23 C 4.785100 5.670590 6.419862 6.697461 6.157717 24 C 4.861990 5.630182 6.080572 6.236723 5.774406 25 C 6.107220 6.701636 6.966482 7.141297 6.828247 26 C 7.154984 7.721479 8.096284 8.395806 8.118204 27 C 8.359949 8.825168 9.067450 9.361549 9.174519 28 C 8.658011 9.038316 9.058702 9.245179 9.130454 29 C 7.822402 8.191342 8.070305 8.127974 8.011275 30 C 6.520999 6.991001 6.966473 7.000590 6.782280 31 C 10.017477 10.326085 10.263143 10.451445 10.406018 32 H 5.663722 6.312880 7.000948 6.629904 5.798586 33 H 5.513544 6.102974 5.986143 4.899009 3.914094 34 H 1.081342 2.108004 3.394889 3.853738 3.427199 35 H 3.307614 2.181856 1.088656 2.160202 3.324109 36 H 3.477843 4.397162 4.403678 3.725826 2.718624 37 H 5.620929 6.456255 7.292668 7.671442 7.171159 38 H 7.190130 7.817240 8.373549 8.754031 8.426284 39 H 9.207076 9.664501 9.977496 10.338905 10.161286 40 H 8.326440 8.617278 8.319586 8.282204 8.231925 41 H 5.995385 6.454775 6.287335 6.171906 5.937118 42 H 4.304652 5.236403 5.258223 4.251642 2.951456 43 H 4.680549 5.870346 6.284349 5.535386 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365237 0.000000 25 C 4.864288 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975519 4.405999 3.776838 2.419854 28 C 7.447338 6.306966 5.211373 4.269112 2.794650 29 C 6.478527 5.512634 4.953627 3.762258 2.420058 30 C 5.120031 4.128586 3.772887 2.484439 1.398628 31 C 8.822948 7.722899 6.621440 5.702783 4.228332 32 H 6.331522 7.342504 9.050888 9.478832 10.911694 33 H 5.010691 6.458487 8.786999 8.609267 9.786044 34 H 2.952387 3.073168 4.322039 4.697045 6.031757 35 H 4.930166 5.374187 6.847931 6.425645 7.132339 36 H 1.084756 2.125569 4.475303 3.907860 4.939762 37 H 4.931711 3.482991 1.079533 2.208829 2.944551 38 H 6.307001 4.852673 2.724091 2.737089 2.160561 39 H 8.228584 6.869501 5.064283 4.650165 3.402000 40 H 6.932064 6.144216 5.894671 4.629253 3.402384 41 H 4.457883 3.726133 4.039134 2.673900 2.143534 42 H 2.759950 4.148508 6.475227 6.207038 7.351436 43 H 3.058079 4.073733 6.035759 6.087753 7.361581 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421101 1.397462 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452470 1.433683 2.452539 3.717616 32 H 11.926156 13.247698 13.643728 12.776346 11.401923 33 H 11.074117 12.194467 12.175074 11.023380 9.775634 34 H 6.937166 8.214130 8.682680 7.986752 6.666605 35 H 8.197550 9.055934 8.980037 8.023773 7.045926 36 H 6.270652 7.329707 7.304790 6.205611 4.916459 37 H 2.911667 4.247243 5.289122 5.314836 4.316033 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155259 3.402931 3.867033 40 H 3.867358 3.403056 2.154161 1.083850 2.145715 41 H 3.387016 3.865789 3.390333 2.143751 1.082517 42 H 8.631892 9.740243 9.747622 8.640836 7.374815 43 H 8.487629 9.693501 9.917359 8.980549 7.666670 31 32 33 34 35 31 C 0.000000 32 H 15.054403 0.000000 33 H 13.461868 4.166399 0.000000 34 H 10.072967 5.610095 6.085655 0.000000 35 H 10.098821 8.023020 6.978773 4.187788 0.000000 36 H 8.618861 6.900895 4.882270 3.961429 5.184869 37 H 6.628397 9.737018 9.759627 5.032262 7.665582 38 H 4.579111 11.772886 11.295693 6.812693 8.525536 39 H 2.673606 14.052533 13.176725 8.981651 9.940938 40 H 2.673769 13.255207 11.196428 8.610006 8.217559 41 H 4.593546 10.782941 8.885414 6.287608 6.416648 42 H 11.050160 5.198662 2.576493 4.789631 6.248936 43 H 11.272805 4.796771 3.545927 4.768899 7.313931 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634004 2.243058 0.000000 39 H 8.333275 4.693603 2.450812 0.000000 40 H 6.514225 6.336646 4.950915 4.297954 0.000000 41 H 4.097767 4.789949 4.289929 4.949505 2.475367 42 H 2.495269 7.476721 8.882216 10.717152 8.887364 43 H 3.194468 6.906368 8.551339 10.578037 9.394795 41 42 43 41 H 0.000000 42 H 6.536367 0.000000 43 H 7.010392 1.774698 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): 0.3202126 0.0637649 0.0616382 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 2859.4100556852 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000011 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2645. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2254 210. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2645. Iteration 1 A^-1*A deviation from orthogonality is 1.51D-15 for 2855 1783. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000000867 0.000000268 -0.000000536 2 9 0.000000789 0.000002111 -0.000000424 3 9 0.000001510 0.000000036 0.000000466 4 8 -0.000000430 0.000000436 0.000000362 5 1 -0.000000284 -0.000000135 -0.000000733 6 7 0.000000624 -0.000000285 0.000001045 7 7 -0.000000130 -0.000000022 -0.000000014 8 7 0.000000292 -0.000000523 0.000000820 9 7 -0.000000241 -0.000000371 -0.000000139 10 7 -0.000000017 -0.000001134 -0.000001746 11 6 0.000000717 0.000000286 -0.000000109 12 6 0.000001010 -0.000000428 0.000000072 13 6 0.000000484 -0.000000750 0.000000392 14 6 -0.000000344 -0.000000771 0.000000042 15 6 0.000000602 0.000000720 -0.000000218 16 6 0.000000398 0.000000617 -0.000000150 17 6 0.000000522 0.000001356 -0.000000122 18 6 0.000001560 0.000001049 -0.000000023 19 6 0.000001485 0.000001092 0.000000605 20 6 0.000000794 -0.000000125 0.000000532 21 6 0.000000277 -0.000000017 0.000000135 22 6 -0.000000398 -0.000000204 0.000000010 23 6 -0.000001195 0.000000019 -0.000000514 24 6 -0.000000746 -0.000000127 -0.000000328 25 6 -0.000000791 -0.000000322 -0.000000239 26 6 -0.000001168 0.000000081 -0.000000324 27 6 -0.000001048 -0.000000149 -0.000000732 28 6 -0.000000509 -0.000000022 -0.000000089 29 6 -0.000000287 -0.000000961 -0.000000005 30 6 -0.000000253 -0.000000171 0.000000160 31 6 -0.000001417 -0.000000207 0.000001501 32 1 0.000000173 0.000000269 -0.000000072 33 1 0.000001252 -0.000000526 0.000000814 34 1 -0.000000129 0.000000933 -0.000000408 35 1 0.000001408 0.000001608 -0.000000003 36 1 0.000000331 -0.000000529 0.000000528 37 1 -0.000001618 0.000000159 -0.000000721 38 1 -0.000001579 -0.000000079 -0.000000816 39 1 -0.000001562 -0.000000119 -0.000000606 40 1 0.000000165 -0.000000608 0.000000384 41 1 0.000000153 -0.000000540 0.000000201 42 1 0.000000527 -0.000000845 0.000000575 43 1 -0.000000056 -0.000001071 0.000000425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002111 RMS 0.000000717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001857 RMS 0.000000159 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 106 107 109 111 116 117 118 124 159 160 181 DE= 2.73D-11 DEPred=-1.95D-11 R=-1.40D+00 Trust test=-1.40D+00 RLast= 5.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00078 0.00188 0.00268 0.00328 0.00766 Eigenvalues --- 0.01016 0.01293 0.01466 0.01652 0.01821 Eigenvalues --- 0.01875 0.01903 0.01956 0.02010 0.02037 Eigenvalues --- 0.02115 0.02156 0.02170 0.02183 0.02202 Eigenvalues --- 0.02224 0.02233 0.02258 0.02302 0.02409 Eigenvalues --- 0.02467 0.02488 0.02584 0.02701 0.02795 Eigenvalues --- 0.02826 0.03341 0.03622 0.03809 0.04977 Eigenvalues --- 0.05532 0.05613 0.06098 0.06733 0.06935 Eigenvalues --- 0.07195 0.07789 0.09152 0.09904 0.12332 Eigenvalues --- 0.12979 0.13515 0.15074 0.15732 0.15872 Eigenvalues --- 0.15904 0.15948 0.16002 0.16013 0.16108 Eigenvalues --- 0.16442 0.17370 0.19285 0.20225 0.21068 Eigenvalues --- 0.21995 0.22194 0.22650 0.22788 0.23616 Eigenvalues --- 0.23770 0.24087 0.24245 0.24428 0.24763 Eigenvalues --- 0.24989 0.25313 0.25675 0.26333 0.28213 Eigenvalues --- 0.28746 0.29414 0.30098 0.31371 0.31794 Eigenvalues --- 0.32726 0.33376 0.34326 0.34955 0.34995 Eigenvalues --- 0.35167 0.35319 0.35352 0.35414 0.35478 Eigenvalues --- 0.35520 0.35566 0.35686 0.35783 0.35957 Eigenvalues --- 0.36018 0.36143 0.36474 0.40521 0.41852 Eigenvalues --- 0.42771 0.43160 0.43876 0.45930 0.46151 Eigenvalues --- 0.46970 0.47060 0.48206 0.49317 0.49857 Eigenvalues --- 0.50774 0.51014 0.51483 0.52959 0.53686 Eigenvalues --- 0.54924 0.55704 0.57079 0.59626 0.60958 Eigenvalues --- 0.64649 0.66521 1.28319 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-1.52655870D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.81624 0.18376 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000883 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 -0.00000 -0.00000 -0.00000 3.29531 R2 3.24083 0.00000 0.00000 0.00000 0.00000 3.24083 R3 2.54102 -0.00000 -0.00000 -0.00000 -0.00000 2.54102 R4 2.55794 0.00000 0.00000 -0.00000 0.00000 2.55794 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60610 -0.00000 -0.00000 -0.00000 -0.00000 2.60610 R7 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R8 2.49690 -0.00000 -0.00000 -0.00000 -0.00000 2.49690 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53144 0.00000 0.00000 0.00000 0.00000 2.53144 R12 2.74701 -0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 -0.00000 -0.00000 -0.00000 2.45495 R14 2.60338 -0.00000 -0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86523 0.00000 0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 -0.00000 -0.00000 0.00000 0.00000 2.05061 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96306 0.00000 0.00000 0.00000 0.00000 2.96306 R22 2.77293 0.00000 -0.00000 0.00000 -0.00000 2.77293 R23 2.79377 0.00000 -0.00000 0.00000 0.00000 2.79377 R24 2.77556 -0.00000 -0.00000 -0.00000 -0.00000 2.77556 R25 2.98648 0.00000 0.00000 0.00000 0.00000 2.98648 R26 2.54024 0.00000 0.00000 0.00000 0.00000 2.54024 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73281 -0.00000 -0.00000 -0.00000 -0.00000 2.73281 R29 2.54925 -0.00000 0.00000 0.00000 0.00000 2.54925 R30 2.05726 0.00000 0.00000 0.00000 0.00000 2.05726 R31 2.51985 0.00000 0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00011 D92 -3.14132 -0.00000 -0.00000 0.00000 -0.00000 -3.14132 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D98 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D100 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D104 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D105 0.00013 0.00000 -0.00000 0.00000 0.00000 0.00013 D106 3.14158 0.00000 -0.00000 0.00000 0.00000 3.14158 D107 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 D108 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.505044D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733009 5.276200 7.319073 2 9 0 -1.124204 7.878470 3.771835 3 9 0 3.834183 9.718459 3.960929 4 8 0 3.139125 5.677418 4.877596 5 1 0 3.376297 5.429705 3.957923 6 7 0 5.318595 7.406527 0.969536 7 7 0 4.495059 6.001974 2.519020 8 7 0 4.997048 7.113083 3.110118 9 7 0 2.016977 7.547530 8.471807 10 7 0 -0.448183 9.374202 15.437690 11 6 0 4.708220 6.228176 1.237117 12 6 0 5.478259 7.936414 2.169353 13 6 0 4.934066 7.260060 4.554951 14 6 0 3.530433 6.987289 5.059256 15 6 0 2.380829 8.044518 4.920508 16 6 0 1.044599 7.520292 4.566470 17 6 0 0.090877 8.347867 4.105481 18 6 0 0.283501 9.778396 4.193831 19 6 0 1.558976 10.217548 4.182613 20 6 0 2.589630 9.395877 4.384325 21 6 0 3.039606 7.615135 6.291361 22 6 0 2.290500 6.927896 7.363245 23 6 0 1.090018 5.482122 8.895552 24 6 0 1.333208 6.743660 9.357344 25 6 0 0.942605 7.293535 10.668626 26 6 0 0.246721 6.522399 11.606453 27 6 0 -0.113110 7.052093 12.832619 28 6 0 0.221076 8.374183 13.142826 29 6 0 0.915981 9.154804 12.215122 30 6 0 1.270683 8.614353 10.991062 31 6 0 -0.149318 8.927539 14.412491 32 1 0 4.413350 5.519038 0.476954 33 1 0 5.925106 8.892294 2.399091 34 1 0 0.837679 6.466710 4.694732 35 1 0 -0.579287 10.398636 4.430628 36 1 0 3.646674 8.420287 6.691231 37 1 0 0.580427 4.667280 9.387224 38 1 0 -0.020098 5.496123 11.383145 39 1 0 -0.651988 6.446617 13.551959 40 1 0 1.174817 10.179400 12.455824 41 1 0 1.808896 9.212651 10.267038 42 1 0 5.278753 8.256669 4.810836 43 1 0 5.595406 6.522567 5.016200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245796 0.000000 3 F 5.951952 5.292157 0.000000 4 O 2.845865 4.923751 4.201595 0.000000 5 H 3.744501 5.126947 4.313129 0.981535 0.000000 6 N 7.596798 7.041681 4.061643 4.797170 4.075635 7 N 5.585354 6.055320 4.040807 2.739849 1.910383 8 N 5.634127 6.204306 2.977267 2.938876 2.485834 9 N 2.562884 5.662710 5.325710 4.204151 5.167986 10 N 9.352174 11.780764 12.254519 11.749493 12.726774 11 C 6.837275 6.570041 4.512779 4.002309 3.132788 12 C 6.900960 6.794397 3.014700 4.231925 3.728380 13 C 4.671492 6.139898 2.757958 2.414678 2.476547 14 C 3.356386 4.910937 2.959371 1.379088 1.913834 15 C 3.719727 3.692192 2.415597 2.485965 2.958847 16 C 3.617552 2.337401 3.602832 2.807138 3.190251 17 C 4.739083 1.344647 3.988955 4.125443 4.396752 18 C 5.669036 2.401965 3.558817 5.043823 5.341550 19 C 5.855304 3.583223 2.339830 4.857228 5.126069 20 C 5.130134 4.058354 1.353601 3.791068 4.065856 21 C 2.869496 4.873877 3.238246 2.400705 3.214716 22 C 1.743802 5.045991 4.663256 2.909005 3.875532 23 C 1.714972 6.074351 7.058860 4.514527 5.441507 24 C 2.543193 6.206818 6.650233 4.946347 5.920679 25 C 3.989221 7.223544 7.696407 6.400982 7.377687 26 C 4.705708 8.068433 9.029879 7.372755 8.335961 27 C 6.079567 9.154400 10.069634 8.703399 9.673073 28 C 6.767535 9.480031 9.958356 9.170691 10.148291 29 C 6.299396 8.779549 8.772987 8.418662 9.386738 30 C 4.984026 7.641613 7.563951 7.034993 8.002540 31 C 8.197074 10.736598 11.212894 10.596762 11.574230 32 H 7.352400 6.862045 5.487135 4.584145 3.633263 33 H 7.406486 7.252934 2.737489 4.923425 4.573392 34 H 3.017631 2.587236 4.482340 2.439893 2.839515 35 H 6.318953 2.661236 4.490209 6.026298 6.368702 36 H 3.733843 5.619406 3.029020 3.327193 4.060500 37 H 2.444684 6.689552 8.096050 5.282430 6.154307 38 H 4.431526 8.051501 9.368719 7.234343 8.165404 39 H 6.775467 9.895657 11.082353 9.497830 10.454985 40 H 7.123143 9.273158 8.913357 9.030830 9.981004 41 H 4.918526 7.250572 6.642638 6.581297 7.521460 42 H 5.267518 6.497724 2.223950 3.351865 3.512624 43 H 4.666344 6.967071 3.798582 2.601308 2.690491 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184397 1.354974 0.000000 9 N 8.197842 6.630633 6.149575 0.000000 10 N 15.698884 14.237261 13.665000 7.611654 0.000000 11 C 1.353761 1.319045 2.091558 7.830978 15.431858 12 C 1.321300 2.197955 1.339580 7.200876 14.602696 13 C 3.608949 2.433212 1.453655 4.892219 12.323645 14 C 4.483201 2.890354 2.442524 3.774907 11.368317 15 C 4.964643 3.795932 3.315070 3.604318 10.971895 16 C 5.587299 4.289873 4.231859 4.024664 11.128738 17 C 6.168412 5.236114 5.156157 4.838925 11.391352 18 C 6.432263 5.899456 5.522305 5.126673 11.274888 19 C 5.688624 5.399925 4.754817 5.073061 11.463712 20 C 4.802660 4.316086 3.553929 4.522369 11.463231 21 C 5.793024 4.353296 3.768812 2.409291 9.945568 22 C 7.090695 5.402215 5.044679 1.299103 8.870257 23 C 9.187270 7.247394 7.169112 2.303199 7.766203 24 C 9.310103 7.570342 7.251760 1.377652 6.860300 25 C 10.641165 8.983548 8.579168 2.458619 5.385855 26 C 11.817343 10.044932 9.752037 3.743088 4.826391 27 C 13.052271 11.344968 10.983827 4.878465 3.505832 28 C 13.232915 11.694424 11.182822 5.072183 2.591206 29 C 12.202568 10.805763 10.184538 4.219944 3.506284 30 C 10.875450 9.433802 8.845840 2.835792 4.827461 31 C 14.591936 13.099001 12.550736 6.472171 1.157524 32 H 2.150516 2.099985 3.132928 8.589240 16.196309 33 H 2.149183 3.226976 2.128954 7.345729 14.520886 34 H 5.902452 4.280903 4.497682 4.101854 11.203486 35 H 7.464374 6.980965 6.605612 5.585742 11.055409 36 H 6.046555 4.896462 4.044337 2.566722 9.704553 37 H 10.040477 8.017355 8.055468 3.346268 7.734422 38 H 11.857256 9.960684 9.809652 4.102906 5.626908 39 H 13.960181 12.182592 11.890661 5.843230 3.488305 40 H 12.521762 11.278962 10.552439 4.848543 3.489126 41 H 10.100674 8.806572 8.111350 2.457393 5.644125 42 H 3.934452 3.309116 2.068716 4.954267 12.123395 43 H 4.151324 2.778072 2.083240 5.079067 12.379994 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538637 0.000000 14 C 4.070894 3.611981 1.516217 0.000000 15 C 4.720511 4.144227 2.695928 1.567984 0.000000 16 C 5.116275 5.057338 3.898180 2.589653 1.478400 17 C 5.834420 5.739493 4.984158 3.819870 2.449524 18 C 6.397215 5.871705 5.300961 4.368273 2.816589 19 C 5.874417 4.961610 4.502956 3.884549 2.437620 20 C 4.942436 3.921774 3.176037 2.672440 1.468761 21 C 5.500301 4.800125 2.594258 1.467374 1.580378 22 C 6.623022 6.177008 3.871084 2.617122 2.687372 23 C 8.502918 8.397736 6.064535 4.789397 4.902351 24 C 8.808775 8.382799 6.024602 4.833292 4.740807 25 C 10.211181 9.655211 7.301363 6.185117 5.972715 26 C 11.292239 10.882430 8.499355 7.339256 7.181443 27 C 12.584901 12.072724 9.697269 8.585149 8.355007 28 C 12.902934 12.175661 9.859267 8.844175 8.507627 29 C 11.977596 11.100285 8.855127 7.920852 7.522626 30 C 10.613668 9.797237 7.528480 6.552872 6.197480 31 C 14.299396 13.510973 11.215720 10.236608 9.863017 32 H 1.080589 3.137189 4.464567 4.892115 5.500397 33 H 3.150956 1.079889 2.879945 4.054625 4.431498 34 H 5.195487 5.483844 4.174845 2.766731 2.218505 35 H 7.453119 6.918798 6.345327 5.377942 3.813677 36 H 5.973240 4.902675 2.750854 2.174934 2.208851 37 H 9.268189 9.315238 7.001967 5.728550 5.882069 38 H 11.217609 11.003677 8.618552 7.404148 7.350132 39 H 13.432605 13.013959 10.621292 9.482140 9.287261 40 H 12.407921 11.373746 9.223790 8.393314 7.924214 41 H 9.942467 8.981398 6.797591 5.919200 5.502456 42 H 4.148706 2.668295 1.085134 2.174778 2.907748 43 H 3.892972 3.180758 1.092710 2.117058 3.557949 16 17 18 19 20 16 C 0.000000 17 C 1.344238 0.000000 18 C 2.411879 1.446140 0.000000 19 C 2.772566 2.378439 1.349006 0.000000 20 C 2.436825 2.723939 2.345387 1.333447 0.000000 21 C 2.638996 3.742990 4.083558 3.662191 2.647698 22 C 3.118518 4.179436 4.711537 4.633936 3.879996 23 C 4.785097 5.670587 6.419861 6.697461 6.157717 24 C 4.861988 5.630180 6.080573 6.236723 5.774406 25 C 6.107220 6.701636 6.966486 7.141298 6.828248 26 C 7.154982 7.721476 8.096285 8.395805 8.118203 27 C 8.359948 8.825167 9.067452 9.361549 9.174519 28 C 8.658014 9.038321 9.058710 9.245182 9.130457 29 C 7.822407 8.191350 8.070316 8.127981 8.011279 30 C 6.521002 6.991007 6.966482 7.000595 6.782283 31 C 10.017481 10.326092 10.263153 10.451450 10.406022 32 H 5.663712 6.312864 7.000925 6.629884 5.798567 33 H 5.513553 6.102983 5.986149 4.899014 3.914096 34 H 1.081343 2.108004 3.394890 3.853741 3.427200 35 H 3.307615 2.181855 1.088657 2.160202 3.324110 36 H 3.477843 4.397162 4.403680 3.725828 2.718627 37 H 5.620926 6.456252 7.292668 7.671442 7.171159 38 H 7.190125 7.817234 8.373545 8.754027 8.426282 39 H 9.207074 9.664499 9.977497 10.338904 10.161286 40 H 8.326447 8.617289 8.319602 8.282213 8.231932 41 H 5.995391 6.454783 6.287348 6.171913 5.937123 42 H 4.304651 5.236401 5.258221 4.251641 2.951455 43 H 4.680551 5.870347 6.284349 5.535388 4.205932 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447338 6.306966 5.211373 4.269112 2.794650 29 C 6.478526 5.512634 4.953627 3.762258 2.420057 30 C 5.120031 4.128586 3.772886 2.484439 1.398628 31 C 8.822947 7.722898 6.621440 5.702782 4.228332 32 H 6.331518 7.342505 9.050895 9.478834 10.911695 33 H 5.010690 6.458487 8.787000 8.609265 9.786039 34 H 2.952387 3.073165 4.322034 4.697042 6.031754 35 H 4.930171 5.374193 6.847936 6.425652 7.132350 36 H 1.084757 2.125569 4.475303 3.907859 4.939760 37 H 4.931712 3.482991 1.079534 2.208829 2.944551 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228583 6.869501 5.064283 4.650165 3.402000 40 H 6.932063 6.144216 5.894671 4.629252 3.402384 41 H 4.457882 3.726133 4.039134 2.673900 2.143534 42 H 2.759945 4.148504 6.475223 6.207033 7.351429 43 H 3.058080 4.073735 6.035762 6.087754 7.361581 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783512 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433682 2.452539 3.717616 32 H 11.926159 13.247700 13.643728 12.776344 11.401921 33 H 11.074113 12.194462 12.175067 11.023371 9.775626 34 H 6.937162 8.214127 8.682681 7.986754 6.666606 35 H 8.197558 9.055944 8.980055 8.023795 7.045945 36 H 6.270651 7.329705 7.304788 6.205607 4.916456 37 H 2.911667 4.247243 5.289121 5.314835 4.316033 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402930 3.867032 40 H 3.867357 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631886 9.740236 9.747613 8.640826 7.374805 43 H 8.487631 9.693501 9.917357 8.980544 7.666667 31 32 33 34 35 31 C 0.000000 32 H 15.054402 0.000000 33 H 13.461860 4.166399 0.000000 34 H 10.072968 5.610094 6.085667 0.000000 35 H 10.098841 8.022994 6.978778 4.187789 0.000000 36 H 8.618858 6.900890 4.882265 3.961429 5.184875 37 H 6.628397 9.737028 9.759629 5.032257 7.665587 38 H 4.579111 11.772891 11.295692 6.812686 8.525538 39 H 2.673605 14.052537 13.176721 8.981647 9.940946 40 H 2.673769 13.255203 11.196418 8.610011 8.217586 41 H 4.593547 10.782936 8.885404 6.287611 6.416670 42 H 11.050150 5.198661 2.576491 4.789631 6.248936 43 H 11.272801 4.796778 3.545923 4.768902 7.313934 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634004 2.243058 0.000000 39 H 8.333274 4.693602 2.450812 0.000000 40 H 6.514222 6.336646 4.950914 4.297953 0.000000 41 H 4.097763 4.789949 4.289929 4.949505 2.475367 42 H 2.495263 7.476718 8.882211 10.717145 8.887352 43 H 3.194469 6.906371 8.551343 10.578038 9.394788 41 42 43 41 H 0.000000 42 H 6.536356 0.000000 43 H 7.010386 1.774698 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): 0.3202127 0.0637649 0.0616383 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 2859.4104862013 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000005 -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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3426 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1177 245. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000001075 0.000000072 -0.000000574 2 9 0.000000792 0.000002014 -0.000000435 3 9 0.000001454 -0.000000056 0.000000698 4 8 -0.000000427 -0.000000169 -0.000000195 5 1 -0.000000399 0.000000196 -0.000000094 6 7 0.000001062 -0.000000038 0.000000395 7 7 0.000000328 -0.000000220 0.000000141 8 7 0.000000353 -0.000000459 0.000000412 9 7 -0.000000262 -0.000000119 -0.000000001 10 7 -0.000001043 -0.000000321 0.000000833 11 6 0.000000225 0.000000169 0.000000269 12 6 0.000000784 -0.000000496 0.000000304 13 6 0.000000353 -0.000000600 0.000000224 14 6 -0.000000121 -0.000000175 0.000000192 15 6 0.000000680 0.000000227 0.000000077 16 6 0.000000405 0.000000975 -0.000000188 17 6 0.000000473 0.000001117 -0.000000305 18 6 0.000001276 0.000001565 0.000000122 19 6 0.000001642 0.000000482 0.000000391 20 6 0.000000868 0.000000417 0.000000478 21 6 0.000000046 -0.000000224 0.000000111 22 6 -0.000000298 -0.000000122 -0.000000103 23 6 -0.000001104 -0.000000041 -0.000000540 24 6 -0.000000786 -0.000000190 -0.000000299 25 6 -0.000000699 -0.000000294 -0.000000253 26 6 -0.000001234 -0.000000200 -0.000000527 27 6 -0.000001182 -0.000000361 -0.000000441 28 6 -0.000000741 -0.000000487 -0.000000176 29 6 -0.000000183 -0.000000403 0.000000008 30 6 -0.000000181 -0.000000305 0.000000139 31 6 -0.000000210 -0.000000643 -0.000001034 32 1 0.000000206 0.000000311 0.000000005 33 1 0.000001228 -0.000000703 0.000000875 34 1 -0.000000082 0.000000984 -0.000000433 35 1 0.000001513 0.000001519 0.000000164 36 1 0.000000336 -0.000000597 0.000000409 37 1 -0.000001529 0.000000225 -0.000000816 38 1 -0.000001544 0.000000092 -0.000000722 39 1 -0.000001503 -0.000000135 -0.000000672 40 1 0.000000123 -0.000000649 0.000000319 41 1 0.000000062 -0.000000507 0.000000269 42 1 0.000000656 -0.000000877 0.000000659 43 1 -0.000000263 -0.000000974 0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002014 RMS 0.000000668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001007 RMS 0.000000099 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 106 109 111 116 117 118 124 160 182 DE= -1.64D-11 DEPred=-1.51D-11 R= 1.09D+00 Trust test= 1.09D+00 RLast= 4.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00045 0.00203 0.00227 0.00359 0.00744 Eigenvalues --- 0.01049 0.01348 0.01486 0.01643 0.01814 Eigenvalues --- 0.01870 0.01882 0.01965 0.02010 0.02034 Eigenvalues --- 0.02120 0.02156 0.02169 0.02189 0.02205 Eigenvalues --- 0.02224 0.02234 0.02294 0.02306 0.02410 Eigenvalues --- 0.02469 0.02531 0.02589 0.02698 0.02741 Eigenvalues --- 0.02798 0.03379 0.03678 0.03902 0.05526 Eigenvalues --- 0.05569 0.05671 0.06289 0.06750 0.07072 Eigenvalues --- 0.07353 0.07955 0.09137 0.09912 0.12473 Eigenvalues --- 0.13001 0.13550 0.15187 0.15737 0.15876 Eigenvalues --- 0.15914 0.15947 0.16002 0.16014 0.16105 Eigenvalues --- 0.16407 0.17366 0.19241 0.20413 0.21324 Eigenvalues --- 0.22003 0.22258 0.22641 0.22833 0.23774 Eigenvalues --- 0.23987 0.24223 0.24321 0.24413 0.24988 Eigenvalues --- 0.25023 0.25565 0.25660 0.26386 0.28129 Eigenvalues --- 0.28798 0.29609 0.30192 0.31485 0.31762 Eigenvalues --- 0.32976 0.33494 0.34380 0.34993 0.35024 Eigenvalues --- 0.35154 0.35342 0.35386 0.35411 0.35480 Eigenvalues --- 0.35526 0.35560 0.35698 0.35775 0.35986 Eigenvalues --- 0.36015 0.36154 0.36470 0.40595 0.41855 Eigenvalues --- 0.42770 0.43200 0.44884 0.46140 0.46758 Eigenvalues --- 0.47018 0.47140 0.48260 0.49380 0.50284 Eigenvalues --- 0.50802 0.50997 0.51655 0.53076 0.54079 Eigenvalues --- 0.55587 0.55701 0.57139 0.59919 0.60886 Eigenvalues --- 0.64671 0.66417 1.32718 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-9.13743367D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48797 0.51203 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000971 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 -0.00000 0.00000 3.29531 R2 3.24083 -0.00000 -0.00000 0.00000 -0.00000 3.24083 R3 2.54102 -0.00000 0.00000 -0.00000 -0.00000 2.54101 R4 2.55794 0.00000 -0.00000 0.00000 0.00000 2.55794 R5 1.85483 -0.00000 -0.00000 0.00000 -0.00000 1.85483 R6 2.60610 0.00000 0.00000 -0.00000 0.00000 2.60610 R7 2.55824 0.00000 0.00000 -0.00000 0.00000 2.55824 R8 2.49690 -0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56053 -0.00000 -0.00000 0.00000 0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 0.00000 -0.00000 2.49263 R11 2.53144 0.00000 -0.00000 0.00000 0.00000 2.53144 R12 2.74701 0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 0.00000 0.00000 -0.00000 0.00000 2.45495 R14 2.60338 0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 0.00000 0.00000 -0.00000 0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 0.00000 -0.00000 2.04069 R18 2.86523 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05061 -0.00000 -0.00000 -0.00000 -0.00000 2.05061 R20 2.06492 -0.00000 -0.00000 -0.00000 -0.00000 2.06492 R21 2.96306 0.00000 -0.00000 -0.00000 -0.00000 2.96306 R22 2.77293 -0.00000 0.00000 0.00000 0.00000 2.77293 R23 2.79377 0.00000 -0.00000 0.00000 0.00000 2.79377 R24 2.77556 -0.00000 0.00000 -0.00000 -0.00000 2.77556 R25 2.98648 -0.00000 -0.00000 0.00000 0.00000 2.98648 R26 2.54024 0.00000 -0.00000 0.00000 0.00000 2.54024 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73281 0.00000 0.00000 0.00000 0.00000 2.73281 R29 2.54925 -0.00000 -0.00000 -0.00000 -0.00000 2.54925 R30 2.05726 -0.00000 -0.00000 0.00000 -0.00000 2.05726 R31 2.51985 -0.00000 -0.00000 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A3 1.79679 -0.00000 -0.00000 0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 -0.00000 -0.00000 -0.00000 1.79616 A5 1.90786 -0.00000 0.00000 -0.00000 -0.00000 1.90786 A6 2.09492 -0.00000 -0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 -0.00000 -0.00000 -0.00000 -0.00000 1.95486 A9 1.99789 0.00000 0.00000 0.00000 0.00000 1.99789 A10 2.15941 -0.00000 -0.00000 0.00000 0.00000 2.15941 A11 2.12589 -0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21201 -0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93105 0.00000 0.00000 -0.00000 0.00000 1.93105 A16 1.88965 0.00000 0.00000 0.00000 0.00000 1.88965 A17 1.90190 -0.00000 -0.00000 0.00000 -0.00000 1.90190 A18 1.96151 -0.00000 0.00000 -0.00000 0.00000 1.96151 A19 1.87389 -0.00000 -0.00000 -0.00000 -0.00000 1.87389 A20 1.90506 0.00000 -0.00000 0.00000 -0.00000 1.90506 A21 1.97114 -0.00000 -0.00000 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0.03071 D54 3.04230 0.00000 -0.00000 0.00000 0.00000 3.04230 D55 -2.52081 -0.00000 -0.00000 0.00000 0.00000 -2.52081 D56 0.49078 0.00000 -0.00000 0.00000 0.00000 0.49078 D57 1.19138 -0.00000 -0.00000 0.00000 0.00000 1.19138 D58 -2.08021 0.00000 -0.00000 0.00000 0.00000 -2.08021 D59 -0.21488 0.00000 0.00000 0.00000 0.00000 -0.21487 D60 -2.56671 0.00000 -0.00000 0.00000 0.00000 -2.56671 D61 2.31336 0.00000 0.00000 0.00000 0.00000 2.31336 D62 -0.03848 0.00000 -0.00000 -0.00000 -0.00000 -0.03848 D63 3.13313 0.00000 -0.00000 0.00000 -0.00000 3.13313 D64 -0.20400 -0.00000 -0.00000 0.00000 -0.00000 -0.20400 D65 -0.02304 -0.00000 0.00000 -0.00000 0.00000 -0.02304 D66 2.92301 -0.00000 -0.00000 0.00000 0.00000 2.92301 D67 -2.84901 -0.00000 0.00000 -0.00000 0.00000 -2.84901 D68 0.46869 0.00000 0.00000 -0.00000 0.00000 0.46869 D69 0.48420 0.00000 0.00000 -0.00000 0.00000 0.48420 D70 -2.48129 0.00000 0.00000 -0.00000 0.00000 -2.48129 D71 -0.25702 -0.00000 -0.00000 0.00000 -0.00000 -0.25702 D72 2.69608 -0.00000 -0.00001 0.00000 -0.00000 2.69608 D73 2.76701 0.00000 0.00000 -0.00000 0.00000 2.76701 D74 -0.24008 0.00000 0.00000 -0.00000 0.00000 -0.24008 D75 -0.09111 0.00000 0.00000 -0.00000 -0.00000 -0.09112 D76 3.02337 -0.00000 0.00000 -0.00001 -0.00001 3.02337 D77 1.24787 0.00000 0.00000 -0.00000 -0.00000 1.24786 D78 -1.92083 0.00000 0.00000 -0.00001 -0.00001 -1.92083 D79 -2.68772 0.00000 0.00000 -0.00000 -0.00000 -2.68772 D80 0.42677 0.00000 0.00000 -0.00000 -0.00000 0.42677 D81 0.00534 -0.00000 -0.00000 -0.00000 -0.00000 0.00534 D82 -3.13558 -0.00000 -0.00000 0.00000 -0.00000 -3.13558 D83 3.13999 0.00000 0.00000 -0.00000 0.00000 3.13999 D84 -0.00093 0.00000 -0.00000 0.00000 0.00000 -0.00093 D85 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D86 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D87 -0.00099 0.00000 0.00000 -0.00000 0.00000 -0.00099 D88 3.14059 0.00000 0.00000 -0.00000 0.00000 3.14059 D89 -3.14150 0.00000 0.00000 -0.00000 -0.00000 -3.14150 D90 0.00026 0.00000 0.00000 -0.00000 0.00000 0.00026 D91 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D92 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D93 -3.14144 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D94 0.00009 0.00000 -0.00000 0.00000 0.00000 0.00009 D95 0.00014 -0.00000 -0.00000 0.00000 -0.00000 0.00014 D96 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D100 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D101 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14158 0.00000 -0.00000 0.00000 0.00000 3.14158 D104 0.00019 -0.00000 -0.00000 0.00000 -0.00000 0.00019 D105 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D106 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 0.00000 0.00000 -0.00000 0.00000 3.14152 D108 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 -0.00000 0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.149640D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733001 5.276207 7.319068 2 9 0 -1.124206 7.878479 3.771825 3 9 0 3.834183 9.718465 3.960927 4 8 0 3.139122 5.677423 4.877598 5 1 0 3.376301 5.429705 3.957928 6 7 0 5.318596 7.406511 0.969537 7 7 0 4.495075 6.001959 2.519030 8 7 0 4.997050 7.113079 3.110120 9 7 0 2.016973 7.547535 8.471806 10 7 0 -0.448179 9.374188 15.437698 11 6 0 4.708234 6.228155 1.237125 12 6 0 5.478253 7.936408 2.169350 13 6 0 4.934064 7.260064 4.554952 14 6 0 3.530429 6.987294 5.059255 15 6 0 2.380826 8.044524 4.920504 16 6 0 1.044597 7.520299 4.566463 17 6 0 0.090875 8.347875 4.105475 18 6 0 0.283500 9.778404 4.193828 19 6 0 1.558975 10.217554 4.182610 20 6 0 2.589629 9.395883 4.384322 21 6 0 3.039600 7.615142 6.291359 22 6 0 2.290494 6.927902 7.363242 23 6 0 1.090014 5.482126 8.895549 24 6 0 1.333205 6.743663 9.357343 25 6 0 0.942605 7.293535 10.668627 26 6 0 0.246725 6.522396 11.606454 27 6 0 -0.113103 7.052087 12.832623 28 6 0 0.221081 8.374177 13.142830 29 6 0 0.915981 9.154802 12.215125 30 6 0 1.270681 8.614354 10.991064 31 6 0 -0.149312 8.927531 14.412497 32 1 0 4.413373 5.519008 0.476967 33 1 0 5.925088 8.892296 2.399082 34 1 0 0.837677 6.466717 4.694723 35 1 0 -0.579287 10.398643 4.430628 36 1 0 3.646666 8.420295 6.691230 37 1 0 0.580424 4.667283 9.387221 38 1 0 -0.020092 5.496120 11.383145 39 1 0 -0.651977 6.446609 13.551963 40 1 0 1.174815 10.179399 12.455828 41 1 0 1.808890 9.212654 10.267039 42 1 0 5.278750 8.256674 4.810833 43 1 0 5.595402 6.522573 5.016206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245796 0.000000 3 F 5.951952 5.292157 0.000000 4 O 2.845861 4.923753 4.201597 0.000000 5 H 3.744497 5.126957 4.313134 0.981535 0.000000 6 N 7.596791 7.041681 4.061654 4.797166 4.075629 7 N 5.585350 6.055340 4.040825 2.739850 1.910382 8 N 5.634124 6.204310 2.977275 2.938874 2.485830 9 N 2.562884 5.662715 5.325712 4.204148 5.167985 10 N 9.352174 11.780779 12.254527 11.749490 12.726772 11 C 6.837268 6.570055 4.512796 4.002307 3.132784 12 C 6.900955 6.794390 3.014704 4.231921 3.728374 13 C 4.671491 6.139899 2.757960 2.414678 2.476545 14 C 3.356385 4.910938 2.959372 1.379088 1.913834 15 C 3.719726 3.692192 2.415598 2.485965 2.958851 16 C 3.617552 2.337402 3.602832 2.807140 3.190257 17 C 4.739082 1.344647 3.988955 4.125445 4.396761 18 C 5.669035 2.401965 3.558818 5.043824 5.341558 19 C 5.855302 3.583222 2.339830 4.857228 5.126076 20 C 5.130134 4.058354 1.353602 3.791069 4.065861 21 C 2.869495 4.873877 3.238247 2.400704 3.214717 22 C 1.743802 5.045993 4.663257 2.909003 3.875531 23 C 1.714972 6.074358 7.058861 4.514523 5.441503 24 C 2.543193 6.206825 6.650236 4.946344 5.920676 25 C 3.989221 7.223554 7.696411 6.400978 7.377684 26 C 4.705708 8.068446 9.029883 7.372750 8.335957 27 C 6.079567 9.154414 10.069638 8.703395 9.673069 28 C 6.767535 9.480045 9.958361 9.170688 10.148289 29 C 6.299396 8.779560 8.772993 8.418659 9.386737 30 C 4.984026 7.641623 7.563955 7.034991 8.002538 31 C 8.197073 10.736611 11.212900 10.596759 11.574228 32 H 7.352393 6.862067 5.487156 4.584142 3.633260 33 H 7.406481 7.252916 2.737481 4.923420 4.573385 34 H 3.017633 2.587237 4.482340 2.439893 2.839520 35 H 6.318949 2.661237 4.490210 6.026298 6.368710 36 H 3.733843 5.619405 3.029020 3.327192 4.060500 37 H 2.444684 6.689560 8.096052 5.282425 6.154303 38 H 4.431526 8.051515 9.368722 7.234338 8.165399 39 H 6.775467 9.895673 11.082357 9.497826 10.454981 40 H 7.123143 9.273167 8.913363 9.030828 9.981004 41 H 4.918527 7.250578 6.642643 6.581296 7.521460 42 H 5.267519 6.497723 2.223948 3.351866 3.512622 43 H 4.666341 6.967072 3.798583 2.601308 2.690487 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197844 6.630636 6.149575 0.000000 10 N 15.698890 14.237264 13.665003 7.611656 0.000000 11 C 1.353761 1.319045 2.091558 7.830980 15.431863 12 C 1.321300 2.197955 1.339581 7.200877 14.602701 13 C 3.608950 2.433212 1.453655 4.892218 12.323645 14 C 4.483200 2.890359 2.442524 3.774906 11.368318 15 C 4.964645 3.795945 3.315072 3.604321 10.971903 16 C 5.587298 4.289888 4.231861 4.024669 11.128749 17 C 6.168415 5.236135 5.156162 4.838930 11.391365 18 C 6.432272 5.899479 5.522312 5.126676 11.274900 19 C 5.688634 5.399947 4.754825 5.073063 11.463723 20 C 4.802668 4.316105 3.553936 4.522371 11.463240 21 C 5.793025 4.353302 3.768814 2.409291 9.945570 22 C 7.090694 5.402217 5.044679 1.299104 8.870258 23 C 9.187265 7.247390 7.169109 2.303199 7.766203 24 C 9.310102 7.570341 7.251759 1.377652 6.860300 25 C 10.641166 8.983549 8.579167 2.458619 5.385856 26 C 11.817341 10.044930 9.752035 3.743088 4.826390 27 C 13.052271 11.344967 10.983826 4.878465 3.505831 28 C 13.232918 11.694425 11.182823 5.072183 2.591206 29 C 12.202574 10.805767 10.184541 4.219945 3.506286 30 C 10.875454 9.433805 8.845842 2.835792 4.827462 31 C 14.591940 13.099003 12.550737 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589243 16.196314 33 H 2.149183 3.226976 2.128954 7.345728 14.520891 34 H 5.902445 4.280911 4.497681 4.101861 11.203497 35 H 7.464385 6.980988 6.605620 5.585741 11.055419 36 H 6.046559 4.896468 4.044341 2.566721 9.704555 37 H 10.040471 8.017350 8.055464 3.346268 7.734420 38 H 11.857252 9.960680 9.809649 4.102906 5.626907 39 H 13.960180 12.182589 11.890659 5.843230 3.488302 40 H 12.521770 11.278967 10.552443 4.848544 3.489129 41 H 10.100680 8.806577 8.111354 2.457394 5.644127 42 H 3.934454 3.309116 2.068717 4.954269 12.123399 43 H 4.151325 2.778065 2.083239 5.079061 12.379987 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481926 2.538638 0.000000 14 C 4.070896 3.611978 1.516217 0.000000 15 C 4.720519 4.144224 2.695928 1.567984 0.000000 16 C 5.116284 5.057331 3.898180 2.589653 1.478400 17 C 5.834436 5.739488 4.984159 3.819870 2.449525 18 C 6.397236 5.871704 5.300962 4.368273 2.816589 19 C 5.874438 4.961611 4.502956 3.884548 2.437619 20 C 4.942452 3.921775 3.176037 2.672440 1.468761 21 C 5.500305 4.800125 2.594259 1.467374 1.580378 22 C 6.623022 6.177007 3.871083 2.617121 2.687373 23 C 8.502913 8.397732 6.064533 4.789395 4.902353 24 C 8.808774 8.382798 6.024600 4.833291 4.740811 25 C 10.211181 9.655211 7.301362 6.185117 5.972720 26 C 11.292237 10.882429 8.499352 7.339255 7.181448 27 C 12.584900 12.072724 9.697266 8.585148 8.355013 28 C 12.902936 12.175663 9.859265 8.844174 8.507633 29 C 11.977601 11.100288 8.855127 7.920852 7.522631 30 C 10.613672 9.797240 7.528479 6.552872 6.197485 31 C 14.299399 13.510976 11.215719 10.236608 9.863024 32 H 1.080589 3.137188 4.464567 4.892118 5.500409 33 H 3.150956 1.079889 2.879946 4.054620 4.431488 34 H 5.195489 5.483835 4.174844 2.766731 2.218504 35 H 7.453141 6.918798 6.345327 5.377940 3.813676 36 H 5.973245 4.902678 2.750856 2.174935 2.208852 37 H 9.268182 9.315233 7.001965 5.728549 5.882071 38 H 11.217605 11.003673 8.618548 7.404146 7.350136 39 H 13.432603 13.013958 10.621288 9.482138 9.287266 40 H 12.407928 11.373751 9.223790 8.393315 7.924220 41 H 9.942473 8.981403 6.797592 5.919200 5.502461 42 H 4.148707 2.668297 1.085134 2.174779 2.907748 43 H 3.892968 3.180762 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446141 0.000000 19 C 2.772565 2.378438 1.349006 0.000000 20 C 2.436824 2.723940 2.345387 1.333446 0.000000 21 C 2.638996 3.742989 4.083556 3.662188 2.647697 22 C 3.118520 4.179437 4.711536 4.633935 3.879996 23 C 4.785102 5.670592 6.419864 6.697462 6.157719 24 C 4.861995 5.630187 6.080578 6.236726 5.774409 25 C 6.107228 6.701645 6.966492 7.141303 6.828253 26 C 7.154991 7.721487 8.096294 8.395812 8.118209 27 C 8.359958 8.825179 9.067463 9.361557 9.174525 28 C 8.658023 9.038332 9.058719 9.245190 9.130464 29 C 7.822415 8.191359 8.070324 8.127987 8.011285 30 C 6.521010 6.991015 6.966488 7.000600 6.782289 31 C 10.017491 10.326103 10.263163 10.451459 10.406029 32 H 5.663726 6.312887 7.000954 6.629910 5.798588 33 H 5.513539 6.102968 5.986136 4.899003 3.914086 34 H 1.081342 2.108004 3.394890 3.853740 3.427199 35 H 3.307615 2.181855 1.088657 2.160202 3.324109 36 H 3.477843 4.397161 4.403677 3.725825 2.718625 37 H 5.620931 6.456257 7.292671 7.671444 7.171161 38 H 7.190134 7.817244 8.373554 8.754033 8.426287 39 H 9.207084 9.664512 9.977509 10.338913 10.161293 40 H 8.326455 8.617297 8.319609 8.282220 8.231938 41 H 5.995397 6.454789 6.287351 6.171917 5.937128 42 H 4.304651 5.236401 5.258220 4.251640 2.951454 43 H 4.680550 5.870347 6.284349 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365237 0.000000 25 C 4.864288 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447338 6.306966 5.211372 4.269112 2.794650 29 C 6.478527 5.512634 4.953627 3.762258 2.420058 30 C 5.120031 4.128586 3.772887 2.484439 1.398628 31 C 8.822948 7.722899 6.621440 5.702782 4.228332 32 H 6.331523 7.342505 9.050889 9.478833 10.911696 33 H 5.010687 6.458484 8.786995 8.609263 9.786039 34 H 2.952388 3.073169 4.322041 4.697050 6.031763 35 H 4.930167 5.374189 6.847936 6.425654 7.132354 36 H 1.084756 2.125568 4.475302 3.907858 4.939759 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228583 6.869501 5.064282 4.650165 3.402000 40 H 6.932064 6.144217 5.894671 4.629253 3.402384 41 H 4.457883 3.726133 4.039134 2.673900 2.143534 42 H 2.759948 4.148506 6.475224 6.207034 7.351431 43 H 3.058079 4.073732 6.035756 6.087747 7.361574 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433682 2.452539 3.717616 32 H 11.926157 13.247699 13.643731 12.776349 11.401925 33 H 11.074111 12.194462 12.175068 11.023374 9.775628 34 H 6.937172 8.214138 8.682691 7.986763 6.666614 35 H 8.197565 9.055953 8.980062 8.023800 7.045948 36 H 6.270650 7.329704 7.304787 6.205607 4.916456 37 H 2.911666 4.247242 5.289120 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867357 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631886 9.740237 9.747615 8.640829 7.374808 43 H 8.487621 9.693492 9.917348 8.980537 7.666660 31 32 33 34 35 31 C 0.000000 32 H 15.054405 0.000000 33 H 13.461862 4.166399 0.000000 34 H 10.072979 5.610099 6.085652 0.000000 35 H 10.098850 8.023025 6.978765 4.187789 0.000000 36 H 8.618858 6.900896 4.882267 3.961430 5.184869 37 H 6.628395 9.737020 9.759624 5.032264 7.665587 38 H 4.579111 11.772886 11.295688 6.812696 8.525546 39 H 2.673605 14.052535 13.176720 8.981658 9.940956 40 H 2.673769 13.255210 11.196423 8.610019 8.217589 41 H 4.593547 10.782943 8.885408 6.287618 6.416670 42 H 11.050152 5.198662 2.576493 4.789630 6.248935 43 H 11.272793 4.796772 3.545930 4.768901 7.313932 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634002 2.243056 0.000000 39 H 8.333273 4.693601 2.450812 0.000000 40 H 6.514222 6.336645 4.950915 4.297953 0.000000 41 H 4.097764 4.789948 4.289929 4.949505 2.475368 42 H 2.495267 7.476719 8.882211 10.717146 8.887356 43 H 3.194468 6.906365 8.551333 10.578027 9.394783 41 42 43 41 H 0.000000 42 H 6.536360 0.000000 43 H 7.010382 1.774698 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): 0.3202122 0.0637649 0.0616382 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 2859.4099246288 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000015 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2287. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3426 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 578. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2463 1664. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000000966 0.000000098 -0.000000478 2 9 0.000000595 0.000001898 -0.000000466 3 9 0.000001287 -0.000000128 0.000000677 4 8 -0.000000436 -0.000000012 -0.000000219 5 1 -0.000000412 0.000000099 -0.000000204 6 7 0.000000854 -0.000000212 0.000000482 7 7 -0.000000046 -0.000000044 0.000000062 8 7 0.000000436 -0.000000443 0.000000347 9 7 -0.000000273 -0.000000253 -0.000000016 10 7 -0.000000610 -0.000000544 -0.000000127 11 6 0.000000333 0.000000100 0.000000073 12 6 0.000001025 -0.000000442 0.000000666 13 6 0.000000236 -0.000000667 0.000000415 14 6 0.000000132 -0.000000189 0.000000095 15 6 0.000000477 0.000000300 0.000000128 16 6 0.000000336 0.000000871 -0.000000200 17 6 0.000000787 0.000001450 -0.000000158 18 6 0.000001307 0.000001190 0.000000114 19 6 0.000001457 0.000000842 0.000000400 20 6 0.000001204 0.000000272 0.000000417 21 6 0.000000101 -0.000000253 0.000000145 22 6 -0.000000330 -0.000000136 -0.000000135 23 6 -0.000001202 0.000000065 -0.000000573 24 6 -0.000000725 -0.000000118 -0.000000293 25 6 -0.000000716 -0.000000212 -0.000000252 26 6 -0.000001188 -0.000000130 -0.000000530 27 6 -0.000001207 -0.000000274 -0.000000497 28 6 -0.000000670 -0.000000404 -0.000000207 29 6 -0.000000183 -0.000000472 0.000000076 30 6 -0.000000234 -0.000000462 0.000000025 31 6 -0.000000736 -0.000000474 0.000000039 32 1 0.000000165 0.000000338 -0.000000030 33 1 0.000001278 -0.000000669 0.000000852 34 1 -0.000000101 0.000000950 -0.000000415 35 1 0.000001533 0.000001575 0.000000061 36 1 0.000000377 -0.000000562 0.000000382 37 1 -0.000001577 0.000000162 -0.000000817 38 1 -0.000001559 0.000000034 -0.000000746 39 1 -0.000001542 -0.000000125 -0.000000663 40 1 0.000000168 -0.000000656 0.000000348 41 1 0.000000133 -0.000000497 0.000000261 42 1 0.000000603 -0.000000847 0.000000623 43 1 -0.000000112 -0.000001019 0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001898 RMS 0.000000655 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 0.000000050 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 106 109 111 116 117 118 124 160 183 DE= -1.77D-11 DEPred=-1.15D-11 R= 1.54D+00 Trust test= 1.54D+00 RLast= 3.98D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00085 0.00205 0.00219 0.00364 0.00736 Eigenvalues --- 0.01037 0.01379 0.01467 0.01660 0.01806 Eigenvalues --- 0.01864 0.01877 0.01956 0.02017 0.02034 Eigenvalues --- 0.02119 0.02153 0.02169 0.02189 0.02204 Eigenvalues --- 0.02225 0.02234 0.02291 0.02316 0.02408 Eigenvalues --- 0.02466 0.02527 0.02574 0.02709 0.02757 Eigenvalues --- 0.02799 0.03447 0.03684 0.03967 0.05517 Eigenvalues --- 0.05595 0.05752 0.06364 0.06728 0.06991 Eigenvalues --- 0.07329 0.07961 0.09114 0.09869 0.12409 Eigenvalues --- 0.13005 0.13568 0.15067 0.15734 0.15873 Eigenvalues --- 0.15916 0.15946 0.16002 0.16014 0.16099 Eigenvalues --- 0.16392 0.17393 0.19634 0.20419 0.21186 Eigenvalues --- 0.21993 0.22190 0.22629 0.22802 0.23744 Eigenvalues --- 0.23909 0.24193 0.24211 0.24437 0.24989 Eigenvalues --- 0.25076 0.25598 0.25901 0.26459 0.28242 Eigenvalues --- 0.28742 0.29626 0.30120 0.31451 0.31819 Eigenvalues --- 0.32990 0.33843 0.34354 0.35001 0.35063 Eigenvalues --- 0.35154 0.35370 0.35387 0.35435 0.35481 Eigenvalues --- 0.35540 0.35559 0.35645 0.35769 0.35960 Eigenvalues --- 0.36013 0.36148 0.36490 0.40515 0.41840 Eigenvalues --- 0.42771 0.43180 0.44283 0.46136 0.46441 Eigenvalues --- 0.47002 0.47070 0.48318 0.49358 0.50238 Eigenvalues --- 0.50743 0.50989 0.51620 0.53040 0.53822 Eigenvalues --- 0.55162 0.55797 0.57105 0.59757 0.61131 Eigenvalues --- 0.64667 0.66786 1.31291 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-5.11410790D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.46604540D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003533 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.24083 0.00000 0.00000 -0.00000 -0.00000 3.24083 R3 2.54101 0.00000 0.00000 0.00000 0.00000 2.54101 R4 2.55794 -0.00000 0.00000 -0.00000 -0.00000 2.55794 R5 1.85483 -0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60610 -0.00000 0.00000 0.00000 0.00000 2.60610 R7 2.55824 -0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56053 0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53144 -0.00000 0.00000 -0.00000 -0.00000 2.53144 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60338 -0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96306 0.00000 0.00000 0.00000 0.00000 2.96306 R22 2.77293 0.00000 0.00000 -0.00000 -0.00000 2.77293 R23 2.79377 0.00000 0.00000 -0.00000 -0.00000 2.79377 R24 2.77556 -0.00000 0.00000 -0.00000 -0.00000 2.77556 R25 2.98648 -0.00000 0.00000 0.00000 0.00000 2.98648 R26 2.54024 -0.00000 0.00000 0.00000 0.00000 2.54024 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73281 -0.00000 0.00000 -0.00000 -0.00000 2.73281 R29 2.54925 0.00000 0.00000 0.00000 0.00000 2.54925 R30 2.05726 -0.00000 0.00000 0.00000 0.00000 2.05726 R31 2.51985 0.00000 0.00000 0.00000 0.00000 2.51985 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R41 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70927 0.00000 0.00000 0.00000 0.00000 2.70927 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 0.00000 0.00000 0.00000 0.00000 1.79678 A4 1.79616 0.00000 0.00000 0.00000 0.00000 1.79616 A5 1.90786 0.00000 0.00000 0.00000 0.00000 1.90786 A6 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28028 -0.00000 0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 0.00000 0.00000 -0.00000 -0.00000 1.95486 A9 1.99789 -0.00000 0.00000 -0.00000 -0.00000 1.99789 A10 2.15941 0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 0.00000 0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93105 -0.00000 0.00000 0.00000 0.00000 1.93105 A16 1.88965 -0.00000 0.00000 -0.00000 -0.00000 1.88965 A17 1.90190 0.00000 0.00000 0.00000 0.00000 1.90190 A18 1.96151 0.00000 0.00000 0.00000 0.00000 1.96151 A19 1.87389 -0.00000 0.00000 -0.00000 -0.00000 1.87388 A20 1.90506 -0.00000 0.00000 -0.00000 -0.00000 1.90506 A21 1.97114 -0.00000 0.00000 0.00000 0.00000 1.97114 A22 2.00505 -0.00000 0.00000 -0.00000 -0.00000 2.00505 A23 2.00654 -0.00000 0.00000 0.00000 0.00000 2.00655 A24 2.12704 0.00000 0.00000 -0.00000 -0.00000 2.12704 A25 2.10826 0.00000 0.00000 0.00000 0.00000 2.10826 A26 2.03172 -0.00000 0.00000 -0.00000 -0.00000 2.03172 A27 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A28 1.94692 0.00000 0.00000 0.00000 0.00000 1.94692 A29 2.08076 -0.00000 0.00000 -0.00000 -0.00000 2.08076 A30 2.10293 0.00000 0.00000 0.00000 0.00000 2.10294 A31 2.10028 0.00000 0.00000 -0.00000 -0.00000 2.10028 A32 2.08293 -0.00000 0.00000 -0.00000 -0.00000 2.08293 A33 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10750 -0.00000 0.00000 -0.00000 -0.00000 2.10750 A35 2.07241 0.00000 0.00000 -0.00000 -0.00000 2.07241 A36 2.08696 0.00000 0.00000 0.00000 0.00000 2.08696 A37 2.03471 0.00000 0.00000 0.00000 0.00000 2.03471 A38 2.06157 -0.00000 0.00000 -0.00000 -0.00000 2.06156 A39 2.17204 -0.00000 0.00000 -0.00000 -0.00000 2.17204 A40 2.12815 -0.00000 0.00000 -0.00000 -0.00000 2.12815 A41 2.05348 0.00000 0.00000 -0.00000 -0.00000 2.05348 A42 2.11354 0.00000 0.00000 -0.00000 -0.00000 2.11354 A43 2.10864 -0.00000 0.00000 0.00000 0.00000 2.10864 A44 2.18929 0.00000 0.00000 -0.00000 -0.00000 2.18929 A45 2.02630 0.00000 0.00000 -0.00000 -0.00000 2.02630 A46 2.14647 -0.00000 0.00000 -0.00000 -0.00000 2.14646 A47 1.92983 0.00000 0.00000 0.00000 0.00000 1.92983 A48 1.94079 0.00000 0.00000 0.00000 0.00000 1.94079 A49 1.98896 -0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19489 0.00000 0.00000 -0.00000 -0.00000 2.19489 A51 2.09905 -0.00000 0.00000 0.00000 0.00000 2.09905 A52 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A53 2.10020 -0.00000 0.00000 -0.00000 -0.00000 2.10020 A54 2.24914 0.00000 0.00000 0.00000 0.00000 2.24914 A55 1.99344 -0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07771 -0.00000 0.00000 0.00000 0.00000 2.07771 A57 2.21203 0.00000 0.00000 -0.00000 -0.00000 2.21203 A58 2.12019 0.00000 0.00000 -0.00000 -0.00000 2.12019 A59 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 0.00000 0.00000 0.00000 0.00000 2.07433 A61 2.10874 0.00000 0.00000 -0.00000 -0.00000 2.10874 A62 2.10157 0.00000 0.00000 0.00000 0.00000 2.10157 A63 2.07288 -0.00000 0.00000 0.00000 0.00000 2.07288 A64 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A65 2.09876 0.00000 0.00000 -0.00000 -0.00000 2.09876 A66 2.09412 -0.00000 0.00000 0.00000 0.00000 2.09412 A67 2.09399 -0.00000 0.00000 0.00000 0.00000 2.09399 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09528 -0.00000 0.00000 -0.00000 -0.00000 2.09528 A70 2.09018 0.00000 0.00000 -0.00000 -0.00000 2.09018 A71 2.09368 -0.00000 0.00000 0.00000 0.00000 2.09368 A72 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07645 -0.00000 0.00000 0.00000 0.00000 2.07645 A75 2.09791 -0.00000 0.00000 -0.00000 -0.00000 2.09791 A76 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A77 3.14184 0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00920 0.00000 0.00000 -0.00000 -0.00000 0.00920 D2 3.12518 0.00000 0.00000 0.00000 0.00000 3.12518 D3 -0.00784 -0.00000 0.00000 0.00000 0.00000 -0.00783 D4 3.14002 -0.00000 0.00000 0.00000 0.00000 3.14003 D5 -0.81323 -0.00000 0.00000 -0.00001 -0.00001 -0.81325 D6 1.73356 0.00000 0.00000 -0.00002 -0.00002 1.73355 D7 2.95456 -0.00000 0.00000 -0.00002 -0.00002 2.95454 D8 -0.00820 -0.00000 0.00000 -0.00000 -0.00000 -0.00820 D9 3.13399 -0.00000 0.00000 -0.00000 -0.00000 3.13399 D10 0.00769 0.00000 0.00000 -0.00000 -0.00000 0.00769 D11 -3.13187 0.00000 0.00000 -0.00000 -0.00000 -3.13187 D12 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D13 3.12650 -0.00000 0.00000 0.00000 0.00000 3.12650 D14 0.00525 0.00000 0.00000 0.00000 0.00000 0.00525 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D17 3.13459 0.00000 0.00000 0.00000 0.00000 3.13459 D18 -3.12954 0.00000 0.00000 -0.00000 -0.00000 -3.12954 D19 0.01011 0.00000 0.00000 -0.00000 -0.00000 0.01011 D20 -0.87101 0.00000 0.00000 0.00003 0.00003 -0.87099 D21 -3.02769 0.00000 0.00000 0.00003 0.00003 -3.02766 D22 1.18540 0.00000 0.00000 0.00003 0.00003 1.18543 D23 2.25192 0.00000 0.00000 0.00003 0.00003 2.25195 D24 0.09525 0.00000 0.00000 0.00003 0.00003 0.09528 D25 -1.97485 0.00000 0.00000 0.00003 0.00003 -1.97482 D26 -0.00786 -0.00000 0.00000 -0.00000 -0.00000 -0.00786 D27 -3.12539 -0.00000 0.00000 -0.00000 -0.00000 -3.12539 D28 0.00161 0.00000 0.00000 0.00000 0.00000 0.00162 D29 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14059 D30 1.14998 0.00000 0.00000 0.00001 0.00001 1.14999 D31 -1.34989 0.00000 0.00000 0.00001 0.00001 -1.34989 D32 -2.65845 0.00000 0.00000 0.00001 0.00001 -2.65844 D33 -3.01855 0.00000 0.00000 0.00000 0.00000 -3.01855 D34 0.76476 0.00000 0.00000 0.00001 0.00001 0.76476 D35 -0.54380 0.00000 0.00000 0.00001 0.00001 -0.54379 D36 -0.92350 0.00000 0.00000 0.00000 0.00000 -0.92349 D37 2.85981 0.00000 0.00000 0.00001 0.00001 2.85982 D38 1.55126 0.00000 0.00000 0.00001 0.00001 1.55126 D39 -0.03816 0.00000 0.00000 0.00000 0.00000 -0.03816 D40 -2.56369 0.00000 0.00000 0.00000 0.00000 -2.56369 D41 2.45035 0.00000 0.00000 0.00000 0.00000 2.45035 D42 -0.07518 0.00000 0.00000 0.00000 0.00000 -0.07518 D43 0.10051 -0.00000 0.00000 -0.00000 -0.00000 0.10050 D44 2.67379 0.00000 0.00000 -0.00000 -0.00000 2.67379 D45 -2.36171 0.00000 0.00000 -0.00000 -0.00000 -2.36171 D46 0.21158 0.00000 0.00000 -0.00000 -0.00000 0.21158 D47 -2.85276 0.00000 0.00000 0.00000 0.00000 -2.85276 D48 0.30328 0.00000 0.00000 0.00000 0.00000 0.30328 D49 -0.25741 0.00000 0.00000 0.00000 0.00000 -0.25741 D50 2.89862 -0.00000 0.00000 0.00000 0.00000 2.89862 D51 2.32167 0.00000 0.00000 0.00000 0.00000 2.32168 D52 -0.80548 0.00000 0.00000 0.00000 0.00000 -0.80547 D53 0.03071 -0.00000 0.00000 -0.00000 -0.00000 0.03071 D54 3.04230 -0.00000 0.00000 -0.00000 -0.00000 3.04230 D55 -2.52081 0.00000 0.00000 -0.00000 -0.00000 -2.52081 D56 0.49078 -0.00000 0.00000 -0.00000 -0.00000 0.49078 D57 1.19138 0.00000 0.00000 -0.00000 -0.00000 1.19138 D58 -2.08021 0.00000 0.00000 -0.00000 -0.00000 -2.08021 D59 -0.21487 -0.00000 0.00000 0.00000 0.00000 -0.21487 D60 -2.56671 -0.00000 0.00000 0.00000 0.00000 -2.56671 D61 2.31336 -0.00000 0.00000 0.00000 0.00000 2.31336 D62 -0.03848 -0.00000 0.00000 0.00000 0.00000 -0.03848 D63 3.13313 -0.00000 0.00000 0.00000 0.00000 3.13313 D64 -0.20400 0.00000 0.00000 0.00000 0.00000 -0.20400 D65 -0.02304 -0.00000 0.00000 -0.00000 -0.00000 -0.02304 D66 2.92301 0.00000 0.00000 0.00000 0.00000 2.92301 D67 -2.84901 -0.00000 0.00000 -0.00000 -0.00000 -2.84901 D68 0.46869 -0.00000 0.00000 -0.00000 -0.00000 0.46869 D69 0.48420 -0.00000 0.00000 -0.00000 -0.00000 0.48420 D70 -2.48129 -0.00000 0.00000 -0.00000 -0.00000 -2.48129 D71 -0.25702 0.00000 0.00000 0.00000 0.00000 -0.25702 D72 2.69608 0.00000 0.00000 0.00000 0.00000 2.69608 D73 2.76701 -0.00000 0.00000 -0.00000 -0.00000 2.76701 D74 -0.24008 0.00000 0.00000 -0.00000 -0.00000 -0.24008 D75 -0.09112 0.00000 0.00000 0.00002 0.00002 -0.09110 D76 3.02337 0.00000 0.00000 0.00002 0.00002 3.02339 D77 1.24786 -0.00000 0.00000 0.00002 0.00002 1.24788 D78 -1.92083 0.00000 0.00000 0.00002 0.00002 -1.92081 D79 -2.68772 -0.00000 0.00000 0.00002 0.00002 -2.68770 D80 0.42677 0.00000 0.00000 0.00002 0.00002 0.42678 D81 0.00534 0.00000 0.00000 -0.00000 -0.00000 0.00534 D82 -3.13558 -0.00000 0.00000 -0.00000 -0.00000 -3.13558 D83 3.13999 0.00000 0.00000 -0.00001 -0.00001 3.13998 D84 -0.00093 -0.00000 0.00000 -0.00001 -0.00001 -0.00094 D85 3.14130 -0.00000 0.00000 -0.00005 -0.00005 3.14125 D86 -0.00030 -0.00000 0.00000 -0.00005 -0.00005 -0.00035 D87 -0.00099 -0.00000 0.00000 -0.00005 -0.00005 -0.00104 D88 3.14059 -0.00000 0.00000 -0.00005 -0.00005 3.14054 D89 -3.14150 0.00000 0.00000 -0.00000 -0.00000 -3.14150 D90 0.00026 0.00000 0.00000 -0.00000 -0.00000 0.00026 D91 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00010 D92 -3.14132 -0.00000 0.00000 -0.00001 -0.00001 -3.14133 D93 -3.14144 -0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D95 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D98 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D100 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14127 0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D104 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D105 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.149010D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733055 5.276190 7.319089 2 9 0 -1.124210 7.878455 3.771871 3 9 0 3.834175 9.718459 3.960921 4 8 0 3.139137 5.677417 4.877601 5 1 0 3.376298 5.429708 3.957923 6 7 0 5.318585 7.406528 0.969523 7 7 0 4.495038 6.001986 2.519010 8 7 0 4.997042 7.113089 3.110106 9 7 0 2.016987 7.547532 8.471807 10 7 0 -0.448228 9.374210 15.437672 11 6 0 4.708195 6.228185 1.237106 12 6 0 5.478261 7.936413 2.169339 13 6 0 4.934070 7.260065 4.554940 14 6 0 3.530441 6.987290 5.059255 15 6 0 2.380833 8.044515 4.920513 16 6 0 1.044602 7.520285 4.566487 17 6 0 0.090873 8.347856 4.105507 18 6 0 0.283494 9.778386 4.193852 19 6 0 1.558968 10.217542 4.182623 20 6 0 2.589626 9.395874 4.384328 21 6 0 3.039620 7.615136 6.291363 22 6 0 2.290521 6.927894 7.363251 23 6 0 1.090059 5.482112 8.895566 24 6 0 1.333227 6.743658 9.357348 25 6 0 0.942611 7.293536 10.668625 26 6 0 0.246684 6.522414 11.606432 27 6 0 -0.113158 7.052110 12.832594 28 6 0 0.221058 8.374188 13.142816 29 6 0 0.916005 9.154796 12.215131 30 6 0 1.270719 8.614343 10.991076 31 6 0 -0.149350 8.927548 14.412476 32 1 0 4.413312 5.519052 0.476945 33 1 0 5.925122 8.892287 2.399076 34 1 0 0.837687 6.466703 4.694753 35 1 0 -0.579294 10.398623 4.430656 36 1 0 3.646687 8.420290 6.691229 37 1 0 0.580483 4.667264 9.387244 38 1 0 -0.020163 5.496148 11.383109 39 1 0 -0.652070 6.446645 13.551917 40 1 0 1.174864 10.179384 12.455845 41 1 0 1.808963 9.212630 10.267067 42 1 0 5.278757 8.256675 4.810822 43 1 0 5.595414 6.522574 5.016184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245808 0.000000 3 F 5.951953 5.292158 0.000000 4 O 2.845859 4.923752 4.201595 0.000000 5 H 3.744495 5.126943 4.313125 0.981535 0.000000 6 N 7.596799 7.041696 4.061645 4.797175 4.075640 7 N 5.585345 6.055307 4.040795 2.739847 1.910380 8 N 5.634123 6.204309 2.977264 2.938878 2.485836 9 N 2.562884 5.662687 5.325710 4.204149 5.167983 10 N 9.352174 11.780710 12.254521 11.749492 12.726772 11 C 6.837270 6.570036 4.512769 4.002310 3.132788 12 C 6.900962 6.794416 3.014710 4.231931 3.728385 13 C 4.671486 6.139899 2.757957 2.414678 2.476549 14 C 3.356383 4.910938 2.959371 1.379088 1.913833 15 C 3.719732 3.692192 2.415596 2.485965 2.958842 16 C 3.617561 2.337402 3.602831 2.807139 3.190245 17 C 4.739093 1.344647 3.988955 4.125444 4.396747 18 C 5.669047 2.401965 3.558817 5.043823 5.341544 19 C 5.855313 3.583223 2.339830 4.857228 5.126064 20 C 5.130139 4.058354 1.353601 3.791068 4.065851 21 C 2.869495 4.873875 3.238247 2.400705 3.214714 22 C 1.743802 5.045985 4.663257 2.909003 3.875529 23 C 1.714972 6.074347 7.058861 4.514522 5.441502 24 C 2.543192 6.206796 6.650234 4.946344 5.920675 25 C 3.989221 7.223510 7.696408 6.400979 7.377683 26 C 4.705708 8.068366 9.029874 7.372752 8.335956 27 C 6.079567 9.154330 10.069629 8.703397 9.673069 28 C 6.767535 9.479984 9.958356 9.170689 10.148288 29 C 6.299396 8.779531 8.772993 8.418660 9.386735 30 C 4.984026 7.641605 7.563958 7.034991 8.002537 31 C 8.197073 10.736546 11.212895 10.596761 11.574227 32 H 7.352394 6.862032 5.487123 4.584144 3.633262 33 H 7.406491 7.252966 2.737514 4.923432 4.573398 34 H 3.017639 2.587237 4.482340 2.439893 2.839510 35 H 6.318965 2.661236 4.490209 6.026299 6.368697 36 H 3.733841 5.619404 3.029022 3.327192 4.060499 37 H 2.444684 6.689555 8.096052 5.282424 6.154301 38 H 4.431525 8.051413 9.368709 7.234340 8.165399 39 H 6.775466 9.895570 11.082345 9.497828 10.454981 40 H 7.123143 9.273156 8.913368 9.030829 9.981003 41 H 4.918527 7.250593 6.642652 6.581295 7.521458 42 H 5.267513 6.497727 2.223952 3.351866 3.512625 43 H 4.666333 6.967071 3.798582 2.601306 2.690492 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197847 6.630629 6.149578 0.000000 10 N 15.698893 14.237261 13.665011 7.611656 0.000000 11 C 1.353761 1.319045 2.091558 7.830975 15.431858 12 C 1.321300 2.197955 1.339581 7.200885 14.602711 13 C 3.608950 2.433213 1.453655 4.892225 12.323660 14 C 4.483206 2.890349 2.442525 3.774907 11.368321 15 C 4.964649 3.795920 3.315069 3.604312 10.971887 16 C 5.587309 4.289860 4.231860 4.024649 11.128712 17 C 6.168425 5.236100 5.156159 4.838907 11.391312 18 C 6.432274 5.899440 5.522305 5.126657 11.274850 19 C 5.688632 5.399910 4.754817 5.073050 11.463689 20 C 4.802667 4.316072 3.553928 4.522363 11.463221 21 C 5.793029 4.353291 3.768813 2.409292 9.945571 22 C 7.090699 5.402209 5.044679 1.299104 8.870259 23 C 9.187272 7.247386 7.169110 2.303199 7.766203 24 C 9.310107 7.570337 7.251762 1.377652 6.860300 25 C 10.641170 8.983544 8.579172 2.458619 5.385856 26 C 11.817346 10.044928 9.752044 3.743088 4.826391 27 C 13.052275 11.344965 10.983835 4.878465 3.505832 28 C 13.232921 11.694421 11.182829 5.072183 2.591207 29 C 12.202576 10.805760 10.184543 4.219945 3.506286 30 C 10.875457 9.433798 8.845843 2.835792 4.827462 31 C 14.591943 13.098999 12.550744 6.472171 1.157524 32 H 2.150516 2.099985 3.132928 8.589234 16.196301 33 H 2.149183 3.226975 2.128954 7.345744 14.520910 34 H 5.902462 4.280892 4.497684 4.101839 11.203459 35 H 7.464386 6.980949 6.605612 5.585723 11.055360 36 H 6.046559 4.896459 4.044339 2.566727 9.704563 37 H 10.040478 8.017347 8.055465 3.346268 7.734420 38 H 11.857258 9.960681 9.809660 4.102906 5.626907 39 H 13.960184 12.182589 11.890670 5.843230 3.488303 40 H 12.521771 11.278959 10.552443 4.848544 3.489129 41 H 10.100682 8.806567 8.111351 2.457394 5.644127 42 H 3.934453 3.309116 2.068717 4.954274 12.123414 43 H 4.151322 2.778078 2.083240 5.079076 12.380018 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538637 0.000000 14 C 4.070893 3.611987 1.516217 0.000000 15 C 4.720504 4.144238 2.695928 1.567984 0.000000 16 C 5.116269 5.057352 3.898180 2.589653 1.478400 17 C 5.834414 5.739511 4.984159 3.819870 2.449524 18 C 6.397206 5.871723 5.300961 4.368272 2.816589 19 C 5.874408 4.961625 4.502955 3.884549 2.437620 20 C 4.942427 3.921787 3.176036 2.672440 1.468761 21 C 5.500299 4.800132 2.594259 1.467373 1.580379 22 C 6.623019 6.177015 3.871085 2.617121 2.687371 23 C 8.502913 8.397740 6.064534 4.789395 4.902351 24 C 8.808771 8.382807 6.024606 4.833292 4.740803 25 C 10.211178 9.655220 7.301371 6.185118 5.972708 26 C 11.292235 10.882440 8.499368 7.339257 7.181427 27 C 12.584897 12.072736 9.697284 8.585150 8.354991 28 C 12.902932 12.175673 9.859278 8.844176 8.507618 29 C 11.977595 11.100296 8.855133 7.920853 7.522625 30 C 10.613666 9.797247 7.528483 6.552873 6.197482 31 C 14.299394 13.510986 11.215733 10.236610 9.863008 32 H 1.080589 3.137188 4.464568 4.892112 5.500385 33 H 3.150956 1.079889 2.879945 4.054635 4.431518 34 H 5.195483 5.483857 4.174845 2.766731 2.218504 35 H 7.453110 6.918816 6.345327 5.377941 3.813677 36 H 5.973239 4.902682 2.750856 2.174935 2.208852 37 H 9.268184 9.315241 7.001964 5.728548 5.882072 38 H 11.217603 11.003687 8.618569 7.404149 7.350109 39 H 13.432600 13.013971 10.621310 9.482141 9.287240 40 H 12.407921 11.373757 9.223793 8.393316 7.924219 41 H 9.942467 8.981407 6.797588 5.919200 5.502469 42 H 4.148706 2.668296 1.085134 2.174779 2.907749 43 H 3.892974 3.180753 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446141 0.000000 19 C 2.772566 2.378440 1.349006 0.000000 20 C 2.436825 2.723940 2.345387 1.333447 0.000000 21 C 2.638995 3.742988 4.083557 3.662190 2.647698 22 C 3.118514 4.179431 4.711533 4.633934 3.879996 23 C 4.785095 5.670585 6.419862 6.697462 6.157718 24 C 4.861976 5.630164 6.080560 6.236715 5.774402 25 C 6.107201 6.701610 6.966463 7.141284 6.828241 26 C 7.154945 7.721424 8.096236 8.395773 8.118185 27 C 8.359911 8.825114 9.067401 9.361515 9.174501 28 C 8.657990 9.038285 9.058676 9.245162 9.130447 29 C 7.822399 8.191337 8.070307 8.127978 8.011280 30 C 6.521000 6.991003 6.966481 7.000598 6.782288 31 C 10.017455 10.326053 10.263116 10.451427 10.406011 32 H 5.663700 6.312850 7.000909 6.629868 5.798554 33 H 5.513578 6.103014 5.986181 4.899045 3.914123 34 H 1.081343 2.108004 3.394890 3.853741 3.427200 35 H 3.307615 2.181855 1.088657 2.160202 3.324110 36 H 3.477842 4.397161 4.403679 3.725828 2.718628 37 H 5.620928 6.456255 7.292674 7.671447 7.171163 38 H 7.190076 7.817165 8.373481 8.753983 8.426257 39 H 9.207028 9.664432 9.977433 10.338860 10.161262 40 H 8.326449 8.617290 8.319608 8.282222 8.231940 41 H 5.995406 6.454805 6.287375 6.171937 5.937141 42 H 4.304653 5.236404 5.258223 4.251642 2.951457 43 H 4.680550 5.870346 6.284349 5.535388 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864288 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727184 3.023624 2.507569 1.399437 27 C 7.283180 5.975518 4.405997 3.776838 2.419854 28 C 7.447339 6.306966 5.211372 4.269111 2.794650 29 C 6.478528 5.512634 4.953627 3.762258 2.420058 30 C 5.120032 4.128586 3.772886 2.484439 1.398628 31 C 8.822949 7.722899 6.621439 5.702782 4.228332 32 H 6.331513 7.342499 9.050887 9.478827 10.911687 33 H 5.010702 6.458498 8.787008 8.609278 9.786055 34 H 2.952385 3.073159 4.322029 4.697027 6.031734 35 H 4.930170 5.374189 6.847937 6.425637 7.132322 36 H 1.084756 2.125569 4.475303 3.907862 4.939766 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724089 2.737088 2.160561 39 H 8.228584 6.869501 5.064282 4.650165 3.402000 40 H 6.932065 6.144217 5.894671 4.629253 3.402384 41 H 4.457884 3.726133 4.039134 2.673900 2.143534 42 H 2.759947 4.148506 6.475223 6.207038 7.351439 43 H 3.058081 4.073736 6.035759 6.087761 7.361593 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397462 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433683 2.452539 3.717616 32 H 11.926148 13.247689 13.643720 12.776338 11.401916 33 H 11.074130 12.194481 12.175086 11.023389 9.775643 34 H 6.937124 8.214089 8.682655 7.986743 6.666600 35 H 8.197499 9.055881 8.980012 8.023782 7.045943 36 H 6.270660 7.329714 7.304795 6.205612 4.916459 37 H 2.911665 4.247241 5.289120 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403056 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631902 9.740253 9.747627 8.640834 7.374810 43 H 8.487655 9.693527 9.917375 8.980552 7.666670 31 32 33 34 35 31 C 0.000000 32 H 15.054393 0.000000 33 H 13.461881 4.166399 0.000000 34 H 10.072941 5.610084 6.085688 0.000000 35 H 10.098794 8.022977 6.978811 4.187790 0.000000 36 H 8.618866 6.900886 4.882277 3.961427 5.184873 37 H 6.628395 9.737020 9.759635 5.032257 7.665593 38 H 4.579111 11.772878 11.295709 6.812635 8.525461 39 H 2.673605 14.052524 13.176741 8.981600 9.940867 40 H 2.673769 13.255199 11.196436 8.610009 8.217591 41 H 4.593547 10.782934 8.885419 6.287622 6.416701 42 H 11.050166 5.198661 2.576492 4.789632 6.248938 43 H 11.272822 4.796782 3.545913 4.768900 7.313934 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634014 2.243056 0.000000 39 H 8.333285 4.693601 2.450812 0.000000 40 H 6.514225 6.336645 4.950915 4.297953 0.000000 41 H 4.097762 4.789948 4.289929 4.949505 2.475367 42 H 2.495265 7.476716 8.882230 10.717166 8.887357 43 H 3.194471 6.906365 8.551374 10.578070 9.394791 41 42 43 41 H 0.000000 42 H 6.536354 0.000000 43 H 7.010378 1.774698 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): 0.3202136 0.0637649 0.0616383 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 2859.4109118834 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000071 -0.000047 0.000032 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2670. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2227 184. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2670. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2004 738. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000001000 0.000000086 -0.000000571 2 9 0.000000635 0.000001929 -0.000000460 3 9 0.000001425 -0.000000051 0.000000647 4 8 -0.000000395 0.000000032 -0.000000200 5 1 -0.000000388 0.000000027 -0.000000301 6 7 0.000000842 -0.000000118 0.000000513 7 7 0.000000047 -0.000000156 0.000000116 8 7 0.000000423 -0.000000420 0.000000452 9 7 -0.000000240 -0.000000244 -0.000000030 10 7 -0.000000531 -0.000000718 -0.000000400 11 6 0.000000483 0.000000102 0.000000138 12 6 0.000000810 -0.000000418 0.000000506 13 6 0.000000204 -0.000000763 0.000000385 14 6 0.000000107 -0.000000091 0.000000065 15 6 0.000000351 0.000000078 0.000000356 16 6 0.000000353 0.000000905 -0.000000207 17 6 0.000000876 0.000001403 -0.000000275 18 6 0.000001334 0.000001376 0.000000156 19 6 0.000001283 0.000000606 0.000000403 20 6 0.000001178 0.000000413 0.000000341 21 6 0.000000090 -0.000000199 0.000000031 22 6 -0.000000359 -0.000000201 -0.000000049 23 6 -0.000001169 0.000000079 -0.000000599 24 6 -0.000000724 -0.000000119 -0.000000257 25 6 -0.000000712 -0.000000226 -0.000000254 26 6 -0.000001193 -0.000000051 -0.000000512 27 6 -0.000001131 -0.000000199 -0.000000484 28 6 -0.000000674 -0.000000399 -0.000000135 29 6 -0.000000233 -0.000000563 0.000000101 30 6 -0.000000231 -0.000000428 0.000000061 31 6 -0.000000776 -0.000000366 0.000000197 32 1 0.000000215 0.000000299 -0.000000026 33 1 0.000001227 -0.000000640 0.000000836 34 1 -0.000000110 0.000000997 -0.000000423 35 1 0.000001591 0.000001547 0.000000107 36 1 0.000000352 -0.000000512 0.000000422 37 1 -0.000001586 0.000000169 -0.000000803 38 1 -0.000001556 0.000000015 -0.000000751 39 1 -0.000001505 -0.000000119 -0.000000640 40 1 0.000000130 -0.000000642 0.000000348 41 1 0.000000090 -0.000000495 0.000000222 42 1 0.000000587 -0.000000881 0.000000614 43 1 -0.000000121 -0.000001045 0.000000362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001929 RMS 0.000000655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000371 RMS 0.000000052 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 106 109 111 116 117 118 124 160 184 DE= 3.59D-11 DEPred=-2.15D-11 R=-1.67D+00 Trust test=-1.67D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00059 0.00218 0.00231 0.00347 0.00730 Eigenvalues --- 0.01043 0.01361 0.01482 0.01642 0.01809 Eigenvalues --- 0.01859 0.01878 0.01958 0.02014 0.02033 Eigenvalues --- 0.02119 0.02154 0.02169 0.02189 0.02206 Eigenvalues --- 0.02225 0.02234 0.02295 0.02312 0.02410 Eigenvalues --- 0.02462 0.02536 0.02574 0.02696 0.02727 Eigenvalues --- 0.02803 0.03419 0.03685 0.03943 0.05537 Eigenvalues --- 0.05590 0.05744 0.06397 0.06734 0.07062 Eigenvalues --- 0.07358 0.07989 0.09126 0.09920 0.12482 Eigenvalues --- 0.13036 0.13536 0.15176 0.15730 0.15872 Eigenvalues --- 0.15910 0.15948 0.16002 0.16014 0.16099 Eigenvalues --- 0.16415 0.17368 0.19511 0.20436 0.21260 Eigenvalues --- 0.21995 0.22249 0.22641 0.22831 0.23763 Eigenvalues --- 0.24000 0.24212 0.24336 0.24429 0.24989 Eigenvalues --- 0.25062 0.25625 0.25785 0.26400 0.28175 Eigenvalues --- 0.28792 0.29656 0.30243 0.31472 0.31782 Eigenvalues --- 0.32977 0.33613 0.34387 0.34998 0.35027 Eigenvalues --- 0.35149 0.35355 0.35393 0.35423 0.35481 Eigenvalues --- 0.35533 0.35555 0.35694 0.35776 0.35966 Eigenvalues --- 0.36013 0.36150 0.36464 0.40628 0.41869 Eigenvalues --- 0.42769 0.43196 0.44394 0.46139 0.46777 Eigenvalues --- 0.47017 0.47131 0.48282 0.49357 0.50194 Eigenvalues --- 0.50849 0.50988 0.51710 0.53083 0.54100 Eigenvalues --- 0.55239 0.55761 0.57105 0.59781 0.60914 Eigenvalues --- 0.64672 0.66435 1.32611 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-3.91024728D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52606 0.47394 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002094 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 -0.00000 -0.00000 -0.00000 3.29531 R2 3.24083 0.00000 0.00000 0.00000 0.00000 3.24083 R3 2.54101 -0.00000 -0.00000 0.00000 -0.00000 2.54101 R4 2.55794 0.00000 0.00000 0.00000 0.00000 2.55794 R5 1.85483 0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60610 0.00000 -0.00000 -0.00000 -0.00000 2.60610 R7 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R8 2.49689 -0.00000 -0.00000 -0.00000 -0.00000 2.49689 R9 2.56053 -0.00000 0.00000 -0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53144 0.00000 0.00000 0.00000 0.00000 2.53144 R12 2.74701 -0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60338 -0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 -0.00000 0.00000 -0.00000 2.04069 R18 2.86524 -0.00000 -0.00000 -0.00000 -0.00000 2.86524 R19 2.05061 -0.00000 -0.00000 -0.00000 -0.00000 2.05061 R20 2.06492 0.00000 -0.00000 0.00000 0.00000 2.06492 R21 2.96306 -0.00000 -0.00000 0.00000 0.00000 2.96306 R22 2.77293 -0.00000 0.00000 0.00000 0.00000 2.77293 R23 2.79377 -0.00000 0.00000 -0.00000 -0.00000 2.79377 R24 2.77556 0.00000 0.00000 0.00000 0.00000 2.77556 R25 2.98648 -0.00000 -0.00000 -0.00000 -0.00000 2.98648 R26 2.54024 -0.00000 -0.00000 0.00000 0.00000 2.54024 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73281 -0.00000 0.00000 -0.00000 -0.00000 2.73281 R29 2.54925 -0.00000 -0.00000 -0.00000 -0.00000 2.54925 R30 2.05726 -0.00000 -0.00000 -0.00000 -0.00000 2.05726 R31 2.51985 0.00000 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1.79678 -0.00000 -0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 -0.00000 -0.00000 -0.00000 1.79616 A5 1.90786 -0.00000 -0.00000 -0.00000 -0.00000 1.90786 A6 2.09492 -0.00000 -0.00000 0.00000 -0.00000 2.09492 A7 2.28028 0.00000 0.00000 -0.00000 0.00000 2.28028 A8 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A9 1.99789 0.00000 0.00000 0.00000 0.00000 1.99789 A10 2.15941 -0.00000 -0.00000 0.00000 0.00000 2.15941 A11 2.12589 -0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21201 -0.00000 0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93105 0.00000 -0.00000 -0.00000 -0.00000 1.93105 A16 1.88965 0.00000 0.00000 -0.00000 0.00000 1.88965 A17 1.90190 -0.00000 -0.00000 0.00000 -0.00000 1.90190 A18 1.96151 -0.00000 -0.00000 0.00000 -0.00000 1.96151 A19 1.87388 0.00000 0.00000 -0.00000 0.00000 1.87389 A20 1.90506 0.00000 0.00000 0.00000 0.00000 1.90506 A21 1.97114 -0.00000 -0.00000 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-0.00000 -0.00000 3.04230 D55 -2.52081 0.00000 0.00000 -0.00000 -0.00000 -2.52081 D56 0.49078 0.00000 0.00000 -0.00000 -0.00000 0.49078 D57 1.19138 -0.00000 0.00000 -0.00000 -0.00000 1.19138 D58 -2.08021 -0.00000 0.00000 -0.00000 -0.00000 -2.08021 D59 -0.21487 -0.00000 -0.00000 -0.00000 -0.00000 -0.21488 D60 -2.56671 0.00000 -0.00000 -0.00000 -0.00000 -2.56671 D61 2.31336 -0.00000 -0.00000 0.00000 0.00000 2.31336 D62 -0.03848 0.00000 -0.00000 0.00000 0.00000 -0.03848 D63 3.13313 0.00000 -0.00000 -0.00000 -0.00000 3.13313 D64 -0.20400 -0.00000 -0.00000 -0.00000 -0.00000 -0.20400 D65 -0.02304 0.00000 0.00000 0.00000 0.00000 -0.02304 D66 2.92301 -0.00000 -0.00000 -0.00000 -0.00000 2.92301 D67 -2.84901 0.00000 0.00000 -0.00000 0.00000 -2.84901 D68 0.46869 0.00000 0.00000 -0.00000 0.00000 0.46869 D69 0.48420 0.00000 0.00000 -0.00000 0.00000 0.48420 D70 -2.48129 0.00000 0.00000 0.00000 0.00000 -2.48129 D71 -0.25702 -0.00000 -0.00000 0.00000 -0.00000 -0.25702 D72 2.69608 0.00000 -0.00000 0.00000 -0.00000 2.69608 D73 2.76701 0.00000 0.00000 0.00000 0.00000 2.76701 D74 -0.24008 -0.00000 0.00000 0.00000 0.00000 -0.24008 D75 -0.09110 -0.00000 -0.00001 -0.00001 -0.00002 -0.09112 D76 3.02339 -0.00000 -0.00001 -0.00001 -0.00002 3.02337 D77 1.24788 0.00000 -0.00001 -0.00001 -0.00002 1.24787 D78 -1.92081 -0.00000 -0.00001 -0.00001 -0.00002 -1.92083 D79 -2.68770 -0.00000 -0.00001 -0.00001 -0.00002 -2.68772 D80 0.42678 -0.00000 -0.00001 -0.00001 -0.00002 0.42677 D81 0.00534 0.00000 0.00000 0.00000 0.00000 0.00534 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D83 3.13998 -0.00000 0.00000 -0.00000 0.00000 3.13998 D84 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D85 3.14125 0.00000 0.00002 0.00000 0.00003 3.14128 D86 -0.00035 0.00000 0.00002 0.00000 0.00002 -0.00033 D87 -0.00104 0.00000 0.00003 0.00000 0.00003 -0.00102 D88 3.14054 0.00000 0.00002 -0.00000 0.00002 3.14056 D89 -3.14150 -0.00000 0.00000 -0.00000 -0.00000 -3.14150 D90 0.00026 -0.00000 0.00000 -0.00000 0.00000 0.00026 D91 0.00010 -0.00000 0.00000 -0.00000 0.00000 0.00010 D92 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D93 -3.14144 0.00000 -0.00000 0.00000 0.00000 -3.14144 D94 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D95 0.00014 0.00000 -0.00000 0.00000 -0.00000 0.00014 D96 -3.14151 0.00000 -0.00000 0.00000 -0.00000 -3.14151 D97 -0.00023 0.00000 -0.00000 0.00000 -0.00000 -0.00023 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14120 -0.00000 -0.00000 -0.00000 -0.00000 3.14120 D100 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D101 0.00011 0.00000 -0.00000 0.00000 0.00000 0.00011 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D104 0.00019 -0.00000 -0.00000 0.00000 -0.00000 0.00019 D105 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 -0.00000 0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.390176D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733015 5.276202 7.319075 2 9 0 -1.124206 7.878456 3.771830 3 9 0 3.834176 9.718463 3.960927 4 8 0 3.139130 5.677420 4.877601 5 1 0 3.376300 5.429707 3.957927 6 7 0 5.318598 7.406524 0.969535 7 7 0 4.495056 6.001978 2.519022 8 7 0 4.997048 7.113087 3.110118 9 7 0 2.016977 7.547534 8.471807 10 7 0 -0.448185 9.374197 15.437694 11 6 0 4.708218 6.228176 1.237119 12 6 0 5.478263 7.936413 2.169351 13 6 0 4.934066 7.260067 4.554951 14 6 0 3.530434 6.987293 5.059257 15 6 0 2.380826 8.044518 4.920507 16 6 0 1.044599 7.520287 4.566468 17 6 0 0.090874 8.347858 4.105477 18 6 0 0.283493 9.778387 4.193824 19 6 0 1.558967 10.217544 4.182606 20 6 0 2.589623 9.395876 4.384322 21 6 0 3.039604 7.615140 6.291361 22 6 0 2.290501 6.927900 7.363246 23 6 0 1.090026 5.482122 8.895555 24 6 0 1.333211 6.743662 9.357346 25 6 0 0.942607 7.293536 10.668628 26 6 0 0.246700 6.522407 11.606444 27 6 0 -0.113129 7.052099 12.832611 28 6 0 0.221077 8.374182 13.142828 29 6 0 0.916004 9.154796 12.215134 30 6 0 1.270706 8.614347 10.991074 31 6 0 -0.149317 8.927537 14.412494 32 1 0 4.413345 5.519038 0.476958 33 1 0 5.925114 8.892293 2.399087 34 1 0 0.837682 6.466705 4.694732 35 1 0 -0.579297 10.398624 4.430620 36 1 0 3.646668 8.420296 6.691230 37 1 0 0.580441 4.667278 9.387230 38 1 0 -0.020137 5.496138 11.383126 39 1 0 -0.652024 6.446630 13.551943 40 1 0 1.174855 10.179387 12.455844 41 1 0 1.808934 9.212639 10.267058 42 1 0 5.278751 8.256677 4.810834 43 1 0 5.595407 6.522576 5.016200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245797 0.000000 3 F 5.951951 5.292158 0.000000 4 O 2.845862 4.923751 4.201596 0.000000 5 H 3.744498 5.126944 4.313129 0.981535 0.000000 6 N 7.596797 7.041683 4.061649 4.797172 4.075636 7 N 5.585349 6.055311 4.040806 2.739848 1.910381 8 N 5.634126 6.204304 2.977269 2.938876 2.485834 9 N 2.562884 5.662713 5.325710 4.204149 5.167984 10 N 9.352174 11.780773 12.254522 11.749491 12.726772 11 C 6.837271 6.570034 4.512779 4.002309 3.132787 12 C 6.900961 6.794401 3.014708 4.231928 3.728381 13 C 4.671491 6.139897 2.757958 2.414678 2.476547 14 C 3.356385 4.910937 2.959371 1.379088 1.913833 15 C 3.719727 3.692192 2.415597 2.485965 2.958845 16 C 3.617552 2.337401 3.602832 2.807139 3.190247 17 C 4.739084 1.344647 3.988956 4.125444 4.396749 18 C 5.669037 2.401965 3.558818 5.043823 5.341547 19 C 5.855305 3.583222 2.339830 4.857228 5.126067 20 C 5.130134 4.058354 1.353601 3.791069 4.065854 21 C 2.869496 4.873877 3.238245 2.400704 3.214715 22 C 1.743802 5.045993 4.663255 2.909003 3.875530 23 C 1.714972 6.074356 7.058859 4.514524 5.441504 24 C 2.543193 6.206822 6.650233 4.946345 5.920676 25 C 3.989221 7.223549 7.696408 6.400979 7.377684 26 C 4.705708 8.068421 9.029877 7.372752 8.335958 27 C 6.079567 9.154392 10.069632 8.703397 9.673070 28 C 6.767535 9.480039 9.958357 9.170689 10.148289 29 C 6.299396 8.779571 8.772991 8.418659 9.386735 30 C 4.984026 7.641637 7.563955 7.034991 8.002537 31 C 8.197074 10.736606 11.212896 10.596760 11.574228 32 H 7.352395 6.862034 5.487135 4.584144 3.633262 33 H 7.406489 7.252944 2.737503 4.923428 4.573394 34 H 3.017631 2.587236 4.482340 2.439893 2.839512 35 H 6.318954 2.661236 4.490209 6.026298 6.368699 36 H 3.733843 5.619406 3.029018 3.327192 4.060500 37 H 2.444684 6.689559 8.096050 5.282426 6.154303 38 H 4.431526 8.051474 9.368714 7.234341 8.165401 39 H 6.775467 9.895640 11.082349 9.497828 10.454982 40 H 7.123143 9.273191 8.913364 9.030828 9.981002 41 H 4.918526 7.250609 6.642646 6.581294 7.521458 42 H 5.267518 6.497725 2.223950 3.351865 3.512624 43 H 4.666342 6.967069 3.798582 2.601306 2.690490 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197845 6.630631 6.149575 0.000000 10 N 15.698889 14.237260 13.665003 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830977 15.431859 12 C 1.321300 2.197955 1.339581 7.200881 14.602703 13 C 3.608950 2.433212 1.453655 4.892219 12.323647 14 C 4.483203 2.890352 2.442524 3.774906 11.368318 15 C 4.964646 3.795927 3.315070 3.604319 10.971899 16 C 5.587301 4.289866 4.231858 4.024666 11.128744 17 C 6.168415 5.236106 5.156156 4.838929 11.391361 18 C 6.432267 5.899448 5.522304 5.126677 11.274898 19 C 5.688628 5.399919 4.754817 5.073063 11.463720 20 C 4.802665 4.316082 3.553929 4.522370 11.463236 21 C 5.793027 4.353294 3.768813 2.409291 9.945570 22 C 7.090697 5.402212 5.044679 1.299104 8.870258 23 C 9.187270 7.247389 7.169111 2.303199 7.766203 24 C 9.310105 7.570338 7.251760 1.377652 6.860300 25 C 10.641168 8.983545 8.579168 2.458619 5.385856 26 C 11.817344 10.044929 9.752039 3.743088 4.826391 27 C 13.052273 11.344965 10.983829 4.878465 3.505832 28 C 13.232919 11.694421 11.182823 5.072183 2.591206 29 C 12.202573 10.805760 10.184538 4.219944 3.506286 30 C 10.875454 9.433799 8.845839 2.835792 4.827462 31 C 14.591940 13.098999 12.550737 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589237 16.196307 33 H 2.149183 3.226975 2.128954 7.345736 14.520896 34 H 5.902454 4.280896 4.497681 4.101856 11.203490 35 H 7.464378 6.980957 6.605612 5.585745 11.055420 36 H 6.046558 4.896462 4.044339 2.566722 9.704555 37 H 10.040477 8.017350 8.055466 3.346268 7.734421 38 H 11.857257 9.960682 9.809655 4.102906 5.626907 39 H 13.960183 12.182589 11.890664 5.843230 3.488303 40 H 12.521768 11.278959 10.552438 4.848543 3.489128 41 H 10.100679 8.806568 8.111348 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954269 12.123399 43 H 4.151323 2.778074 2.083240 5.079067 12.379995 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070894 3.611984 1.516217 0.000000 15 C 4.720508 4.144232 2.695928 1.567984 0.000000 16 C 5.116270 5.057342 3.898180 2.589652 1.478400 17 C 5.834415 5.739498 4.984158 3.819870 2.449525 18 C 6.397210 5.871712 5.300961 4.368273 2.816590 19 C 5.874413 4.961617 4.502956 3.884549 2.437620 20 C 4.942434 3.921781 3.176037 2.672440 1.468761 21 C 5.500300 4.800129 2.594260 1.467374 1.580378 22 C 6.623020 6.177011 3.871084 2.617121 2.687372 23 C 8.502914 8.397737 6.064534 4.789396 4.902351 24 C 8.808773 8.382803 6.024602 4.833292 4.740809 25 C 10.211179 9.655215 7.301364 6.185117 5.972717 26 C 11.292237 10.882435 8.499358 7.339256 7.181439 27 C 12.584899 12.072729 9.697272 8.585149 8.355005 28 C 12.902933 12.175666 9.859267 8.844174 8.507630 29 C 11.977596 11.100289 8.855125 7.920851 7.522633 30 C 10.613667 9.797241 7.528477 6.552871 6.197488 31 C 14.299395 13.510978 11.215721 10.236608 9.863020 32 H 1.080589 3.137188 4.464567 4.892114 5.500392 33 H 3.150956 1.079889 2.879945 4.054630 4.431507 34 H 5.195482 5.483848 4.174844 2.766731 2.218504 35 H 7.453114 6.918805 6.345327 5.377941 3.813677 36 H 5.973240 4.902680 2.750857 2.174935 2.208852 37 H 9.268185 9.315239 7.001966 5.728549 5.882071 38 H 11.217606 11.003681 8.618559 7.404148 7.350124 39 H 13.432602 13.013965 10.621297 9.482140 9.287256 40 H 12.407921 11.373750 9.223785 8.393314 7.924225 41 H 9.942467 8.981402 6.797584 5.919198 5.502470 42 H 4.148706 2.668296 1.085134 2.174779 2.907750 43 H 3.892972 3.180756 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446140 0.000000 19 C 2.772565 2.378439 1.349006 0.000000 20 C 2.436825 2.723940 2.345387 1.333447 0.000000 21 C 2.638996 3.742990 4.083558 3.662190 2.647697 22 C 3.118519 4.179438 4.711538 4.633937 3.879996 23 C 4.785099 5.670590 6.419865 6.697463 6.157718 24 C 4.861990 5.630184 6.080577 6.236726 5.774408 25 C 6.107223 6.701641 6.966491 7.141302 6.828250 26 C 7.154975 7.721467 8.096276 8.395799 8.118199 27 C 8.359943 8.825161 9.067447 9.361545 9.174517 28 C 8.658018 9.038327 9.058718 9.245188 9.130460 29 C 7.822419 8.191369 8.070337 8.127997 8.011288 30 C 6.521016 6.991027 6.966504 7.000612 6.782293 31 C 10.017485 10.326099 10.263162 10.451457 10.406026 32 H 5.663704 6.312855 7.000917 6.629877 5.798563 33 H 5.513562 6.102994 5.986162 4.899028 3.914109 34 H 1.081342 2.108004 3.394890 3.853741 3.427200 35 H 3.307615 2.181855 1.088657 2.160202 3.324110 36 H 3.477843 4.397163 4.403680 3.725828 2.718626 37 H 5.620929 6.456257 7.292673 7.671445 7.171161 38 H 7.190109 7.817212 8.373525 8.754012 8.426273 39 H 9.207064 9.664486 9.977484 10.338895 10.161280 40 H 8.326466 8.617317 8.319634 8.282238 8.231946 41 H 5.995414 6.454816 6.287385 6.171942 5.937140 42 H 4.304652 5.236403 5.258223 4.251642 2.951456 43 H 4.680549 5.870345 6.284349 5.535388 4.205932 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365237 0.000000 25 C 4.864288 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447338 6.306966 5.211373 4.269112 2.794650 29 C 6.478527 5.512634 4.953627 3.762258 2.420058 30 C 5.120031 4.128586 3.772886 2.484439 1.398628 31 C 8.822948 7.722899 6.621440 5.702782 4.228332 32 H 6.331516 7.342501 9.050889 9.478830 10.911691 33 H 5.010696 6.458492 8.787004 8.609271 9.786046 34 H 2.952387 3.073166 4.322036 4.697043 6.031756 35 H 4.930171 5.374194 6.847940 6.425656 7.132356 36 H 1.084756 2.125568 4.475302 3.907859 4.939760 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228584 6.869501 5.064283 4.650165 3.402000 40 H 6.932064 6.144216 5.894671 4.629253 3.402384 41 H 4.457882 3.726132 4.039134 2.673899 2.143534 42 H 2.759947 4.148505 6.475224 6.207034 7.351431 43 H 3.058081 4.073734 6.035760 6.087753 7.361580 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452470 1.433683 2.452539 3.717616 32 H 11.926154 13.247695 13.643725 12.776342 11.401919 33 H 11.074121 12.194470 12.175074 11.023378 9.775633 34 H 6.937155 8.214122 8.682683 7.986764 6.666618 35 H 8.197547 9.055937 8.980063 8.023820 7.045971 36 H 6.270653 7.329707 7.304788 6.205605 4.916453 37 H 2.911666 4.247242 5.289121 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631891 9.740241 9.747615 8.640824 7.374803 43 H 8.487636 9.693506 9.917355 8.980537 7.666659 31 32 33 34 35 31 C 0.000000 32 H 15.054399 0.000000 33 H 13.461868 4.166399 0.000000 34 H 10.072971 5.610086 6.085674 0.000000 35 H 10.098850 8.022985 6.978791 4.187789 0.000000 36 H 8.618859 6.900889 4.882272 3.961429 5.184875 37 H 6.628396 9.737022 9.759632 5.032260 7.665592 38 H 4.579111 11.772884 11.295700 6.812669 8.525513 39 H 2.673605 14.052531 13.176730 8.981637 9.940929 40 H 2.673769 13.255203 11.196425 8.610026 8.217624 41 H 4.593547 10.782936 8.885410 6.287630 6.416713 42 H 11.050152 5.198661 2.576492 4.789632 6.248938 43 H 11.272800 4.796778 3.545919 4.768900 7.313934 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634007 2.243057 0.000000 39 H 8.333277 4.693602 2.450813 0.000000 40 H 6.514219 6.336645 4.950915 4.297953 0.000000 41 H 4.097758 4.789948 4.289929 4.949505 2.475368 42 H 2.495266 7.476718 8.882219 10.717153 8.887348 43 H 3.194471 6.906368 8.551354 10.578046 9.394777 41 42 43 41 H 0.000000 42 H 6.536350 0.000000 43 H 7.010372 1.774698 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): 0.3202127 0.0637648 0.0616383 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 2859.4103075678 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000037 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 122. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2068 296. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 122. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1143 252. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000000963 0.000000054 -0.000000476 2 9 0.000000759 0.000001968 -0.000000416 3 9 0.000001372 -0.000000115 0.000000646 4 8 -0.000000448 -0.000000024 -0.000000212 5 1 -0.000000407 0.000000093 -0.000000205 6 7 0.000000888 -0.000000100 0.000000480 7 7 0.000000079 -0.000000064 0.000000066 8 7 0.000000438 -0.000000429 0.000000255 9 7 -0.000000343 -0.000000201 -0.000000053 10 7 -0.000000723 -0.000000516 0.000000049 11 6 0.000000329 -0.000000005 0.000000202 12 6 0.000000878 -0.000000424 0.000000666 13 6 0.000000266 -0.000000678 0.000000344 14 6 0.000000062 -0.000000264 0.000000094 15 6 0.000000592 0.000000336 0.000000127 16 6 0.000000275 0.000000907 -0.000000245 17 6 0.000000576 0.000001413 -0.000000242 18 6 0.000001365 0.000001224 0.000000167 19 6 0.000001483 0.000000719 0.000000401 20 6 0.000001028 0.000000371 0.000000393 21 6 0.000000127 -0.000000235 0.000000167 22 6 -0.000000357 -0.000000136 -0.000000085 23 6 -0.000001149 0.000000070 -0.000000557 24 6 -0.000000713 -0.000000189 -0.000000336 25 6 -0.000000709 -0.000000230 -0.000000263 26 6 -0.000001217 -0.000000127 -0.000000466 27 6 -0.000001160 -0.000000071 -0.000000439 28 6 -0.000000726 -0.000000374 -0.000000070 29 6 -0.000000268 -0.000000581 0.000000198 30 6 -0.000000213 -0.000000369 0.000000102 31 6 -0.000000525 -0.000000640 -0.000000466 32 1 0.000000190 0.000000316 -0.000000048 33 1 0.000001263 -0.000000669 0.000000841 34 1 -0.000000095 0.000000909 -0.000000415 35 1 0.000001547 0.000001571 0.000000102 36 1 0.000000379 -0.000000539 0.000000397 37 1 -0.000001556 0.000000173 -0.000000815 38 1 -0.000001585 0.000000030 -0.000000766 39 1 -0.000001548 -0.000000120 -0.000000708 40 1 0.000000176 -0.000000681 0.000000324 41 1 0.000000150 -0.000000508 0.000000260 42 1 0.000000614 -0.000000843 0.000000639 43 1 -0.000000130 -0.000001021 0.000000364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001968 RMS 0.000000656 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 0.000000046 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 106 109 111 116 117 118 124 160 185 DE= -4.09D-12 DEPred=-1.39D-11 R= 2.94D-01 Trust test= 2.94D-01 RLast= 7.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00105 0.00187 0.00218 0.00336 0.00719 Eigenvalues --- 0.01021 0.01276 0.01461 0.01660 0.01784 Eigenvalues --- 0.01856 0.01879 0.01936 0.02021 0.02035 Eigenvalues --- 0.02118 0.02152 0.02169 0.02191 0.02202 Eigenvalues --- 0.02226 0.02234 0.02289 0.02312 0.02409 Eigenvalues --- 0.02461 0.02516 0.02571 0.02701 0.02738 Eigenvalues --- 0.02817 0.03434 0.03729 0.03923 0.05448 Eigenvalues --- 0.05584 0.05699 0.06290 0.06725 0.06969 Eigenvalues --- 0.07316 0.07957 0.09108 0.09804 0.12276 Eigenvalues --- 0.12937 0.13546 0.14943 0.15737 0.15872 Eigenvalues --- 0.15928 0.15948 0.16002 0.16014 0.16118 Eigenvalues --- 0.16411 0.17404 0.19599 0.20423 0.21148 Eigenvalues --- 0.21995 0.22114 0.22611 0.22833 0.23737 Eigenvalues --- 0.23927 0.24201 0.24207 0.24441 0.24987 Eigenvalues --- 0.25080 0.25529 0.25746 0.26492 0.28298 Eigenvalues --- 0.28728 0.29851 0.30172 0.31433 0.31874 Eigenvalues --- 0.32811 0.33794 0.34391 0.34998 0.35048 Eigenvalues --- 0.35153 0.35346 0.35416 0.35433 0.35480 Eigenvalues --- 0.35532 0.35550 0.35657 0.35775 0.35928 Eigenvalues --- 0.36012 0.36130 0.36528 0.40434 0.41847 Eigenvalues --- 0.42768 0.43242 0.43844 0.46126 0.46408 Eigenvalues --- 0.47024 0.47070 0.48326 0.49311 0.50382 Eigenvalues --- 0.50953 0.51080 0.52063 0.52985 0.53711 Eigenvalues --- 0.55023 0.56076 0.57150 0.59687 0.61397 Eigenvalues --- 0.64671 0.67304 1.37790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-4.96055448D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39008 0.60992 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 3.29531 0.00000 0.00000 -0.00000 0.00000 3.29531 R2 3.24083 -0.00000 -0.00000 0.00000 -0.00000 3.24083 R3 2.54101 -0.00000 0.00000 -0.00000 -0.00000 2.54101 R4 2.55794 0.00000 -0.00000 0.00000 0.00000 2.55794 R5 1.85483 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60610 -0.00000 0.00000 0.00000 0.00000 2.60610 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49689 -0.00000 0.00000 -0.00000 0.00000 2.49689 R9 2.56053 -0.00000 -0.00000 0.00000 0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 0.00000 -0.00000 2.49263 R11 2.53144 -0.00000 -0.00000 0.00000 -0.00000 2.53144 R12 2.74701 0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 0.00000 -0.00000 0.00000 0.00000 2.45495 R14 2.60338 -0.00000 0.00000 -0.00000 0.00000 2.60338 R15 2.18740 0.00000 0.00000 -0.00000 0.00000 2.18740 R16 2.04202 0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05061 0.00000 0.00000 -0.00000 -0.00000 2.05061 R20 2.06492 0.00000 -0.00000 -0.00000 -0.00000 2.06492 R21 2.96306 0.00000 -0.00000 -0.00000 -0.00000 2.96306 R22 2.77293 0.00000 -0.00000 0.00000 0.00000 2.77293 R23 2.79377 0.00000 0.00000 0.00000 0.00000 2.79377 R24 2.77556 0.00000 -0.00000 0.00000 0.00000 2.77556 R25 2.98648 -0.00000 0.00000 -0.00000 0.00000 2.98648 R26 2.54024 0.00000 -0.00000 -0.00000 -0.00000 2.54024 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73281 -0.00000 0.00000 0.00000 0.00000 2.73281 R29 2.54925 -0.00000 0.00000 -0.00000 -0.00000 2.54925 R30 2.05726 -0.00000 0.00000 -0.00000 -0.00000 2.05726 R31 2.51985 -0.00000 0.00000 -0.00000 -0.00000 2.51985 R32 2.79168 0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 0.00000 -0.00000 2.04002 R36 2.78656 0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 0.00000 -0.00000 0.00000 -0.00000 2.04781 R41 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R44 2.70927 -0.00000 -0.00000 -0.00000 -0.00000 2.70927 R45 2.61590 -0.00000 -0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 -0.00000 0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 -0.00000 -0.00000 0.00000 0.00000 1.86980 A3 1.79678 0.00000 0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 0.00000 -0.00000 -0.00000 1.79616 A5 1.90786 0.00000 0.00000 0.00000 0.00000 1.90786 A6 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 -0.00000 -0.00000 0.00000 0.00000 2.28028 A8 1.95486 -0.00000 -0.00000 -0.00000 -0.00000 1.95486 A9 1.99789 -0.00000 -0.00000 0.00000 0.00000 1.99789 A10 2.15941 0.00000 -0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 0.00000 0.00000 -0.00000 0.00000 2.12589 A12 1.92604 -0.00000 -0.00000 0.00000 0.00000 1.92604 A13 2.21201 0.00000 0.00000 -0.00000 0.00000 2.21201 A14 2.14513 0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93105 -0.00000 0.00000 0.00000 0.00000 1.93105 A16 1.88965 0.00000 -0.00000 0.00000 0.00000 1.88965 A17 1.90190 0.00000 0.00000 -0.00000 -0.00000 1.90190 A18 1.96151 0.00000 0.00000 -0.00000 -0.00000 1.96151 A19 1.87389 -0.00000 -0.00000 0.00000 0.00000 1.87389 A20 1.90506 -0.00000 -0.00000 -0.00000 -0.00000 1.90506 A21 1.97114 0.00000 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3.14156 A77 3.14184 -0.00000 -0.00000 0.00000 -0.00000 3.14184 D1 0.00920 0.00000 -0.00000 0.00000 -0.00000 0.00920 D2 3.12518 0.00000 -0.00000 0.00000 -0.00000 3.12518 D3 -0.00784 -0.00000 0.00000 -0.00000 0.00000 -0.00784 D4 3.14003 -0.00000 0.00000 0.00000 0.00000 3.14003 D5 -0.81324 -0.00000 -0.00000 0.00001 0.00000 -0.81324 D6 1.73355 0.00000 -0.00000 0.00001 0.00000 1.73356 D7 2.95455 -0.00000 -0.00000 0.00001 0.00001 2.95455 D8 -0.00820 0.00000 -0.00000 0.00000 -0.00000 -0.00820 D9 3.13399 -0.00000 -0.00000 0.00000 0.00000 3.13399 D10 0.00769 -0.00000 -0.00000 0.00000 0.00000 0.00769 D11 -3.13187 -0.00000 -0.00000 -0.00000 -0.00000 -3.13187 D12 -0.00009 -0.00000 -0.00000 0.00000 0.00000 -0.00009 D13 3.12650 -0.00000 0.00000 -0.00000 -0.00000 3.12650 D14 0.00525 0.00000 0.00000 -0.00000 -0.00000 0.00525 D15 -3.13693 0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00506 0.00000 0.00000 -0.00000 -0.00000 -0.00506 D17 3.13459 0.00000 0.00000 -0.00000 0.00000 3.13459 D18 -3.12954 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0.00000 0.00000 0.00000 0.00000 3.04230 D55 -2.52081 -0.00000 0.00000 0.00000 0.00000 -2.52081 D56 0.49078 0.00000 0.00000 0.00000 0.00000 0.49078 D57 1.19138 0.00000 0.00000 0.00000 0.00000 1.19138 D58 -2.08021 0.00000 0.00000 0.00000 0.00000 -2.08021 D59 -0.21488 -0.00000 0.00000 0.00000 0.00000 -0.21487 D60 -2.56671 0.00000 0.00000 0.00000 0.00000 -2.56671 D61 2.31336 -0.00000 -0.00000 -0.00000 -0.00000 2.31336 D62 -0.03848 -0.00000 -0.00000 -0.00000 -0.00000 -0.03848 D63 3.13313 0.00000 0.00000 -0.00000 0.00000 3.13313 D64 -0.20400 0.00000 0.00000 -0.00000 0.00000 -0.20400 D65 -0.02304 -0.00000 -0.00000 0.00000 0.00000 -0.02304 D66 2.92301 -0.00000 0.00000 0.00000 0.00000 2.92301 D67 -2.84901 0.00000 -0.00000 0.00000 0.00000 -2.84901 D68 0.46869 -0.00000 -0.00000 0.00000 0.00000 0.46869 D69 0.48420 0.00000 -0.00000 0.00000 0.00000 0.48420 D70 -2.48129 0.00000 -0.00000 0.00000 0.00000 -2.48129 D71 -0.25702 -0.00000 0.00000 -0.00000 -0.00000 -0.25702 D72 2.69608 -0.00000 0.00000 -0.00000 -0.00000 2.69608 D73 2.76701 0.00000 -0.00000 -0.00000 -0.00000 2.76701 D74 -0.24008 0.00000 -0.00000 -0.00000 -0.00000 -0.24008 D75 -0.09112 0.00000 0.00001 -0.00001 0.00000 -0.09111 D76 3.02337 0.00000 0.00001 -0.00001 0.00000 3.02337 D77 1.24787 -0.00000 0.00001 -0.00001 0.00000 1.24787 D78 -1.92083 0.00000 0.00001 -0.00001 0.00000 -1.92083 D79 -2.68772 -0.00000 0.00001 -0.00001 0.00000 -2.68772 D80 0.42677 0.00000 0.00001 -0.00001 0.00000 0.42677 D81 0.00534 0.00000 -0.00000 0.00000 -0.00000 0.00534 D82 -3.13558 -0.00000 -0.00000 0.00000 0.00000 -3.13558 D83 3.13998 0.00000 -0.00000 -0.00000 -0.00000 3.13998 D84 -0.00094 -0.00000 -0.00000 -0.00000 -0.00000 -0.00094 D85 3.14128 -0.00000 -0.00002 -0.00001 -0.00003 3.14125 D86 -0.00033 -0.00000 -0.00002 -0.00001 -0.00003 -0.00035 D87 -0.00102 -0.00000 -0.00002 -0.00001 -0.00003 -0.00105 D88 3.14056 -0.00000 -0.00001 -0.00002 -0.00003 3.14053 D89 -3.14150 0.00000 0.00000 -0.00000 -0.00000 -3.14150 D90 0.00026 0.00000 -0.00000 -0.00000 -0.00000 0.00025 D91 0.00010 0.00000 -0.00000 -0.00000 -0.00000 0.00010 D92 -3.14133 -0.00000 -0.00000 -0.00000 -0.00000 -3.14133 D93 -3.14144 -0.00000 -0.00000 0.00000 0.00000 -3.14144 D94 0.00009 -0.00000 -0.00000 0.00000 0.00000 0.00009 D95 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D98 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D99 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D100 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D101 0.00011 0.00000 -0.00000 0.00000 0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 0.00000 -0.00000 -3.14127 D103 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D104 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D105 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 0.00000 -0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.568148D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733023 5.276202 7.319077 2 9 0 -1.124210 7.878445 3.771836 3 9 0 3.834166 9.718465 3.960918 4 8 0 3.139135 5.677422 4.877602 5 1 0 3.376309 5.429707 3.957930 6 7 0 5.318596 7.406522 0.969534 7 7 0 4.495069 6.001974 2.519026 8 7 0 4.997049 7.113090 3.110117 9 7 0 2.016976 7.547537 8.471806 10 7 0 -0.448181 9.374195 15.437695 11 6 0 4.708228 6.228169 1.237122 12 6 0 5.478256 7.936418 2.169347 13 6 0 4.934066 7.260075 4.554950 14 6 0 3.530434 6.987297 5.059256 15 6 0 2.380824 8.044518 4.920505 16 6 0 1.044597 7.520283 4.566468 17 6 0 0.090868 8.347851 4.105481 18 6 0 0.283483 9.778381 4.193829 19 6 0 1.558956 10.217540 4.182607 20 6 0 2.589616 9.395876 4.384318 21 6 0 3.039603 7.615144 6.291359 22 6 0 2.290502 6.927902 7.363245 23 6 0 1.090033 5.482122 8.895557 24 6 0 1.333213 6.743663 9.357345 25 6 0 0.942607 7.293538 10.668627 26 6 0 0.246674 6.522418 11.606431 27 6 0 -0.113155 7.052109 12.832598 28 6 0 0.221079 8.374181 13.142828 29 6 0 0.916031 9.154787 12.215146 30 6 0 1.270732 8.614339 10.991085 31 6 0 -0.149315 8.927536 14.412495 32 1 0 4.413363 5.519024 0.476963 33 1 0 5.925097 8.892303 2.399080 34 1 0 0.837684 6.466699 4.694732 35 1 0 -0.579308 10.398615 4.430629 36 1 0 3.646665 8.420301 6.691227 37 1 0 0.580453 4.667276 9.387233 38 1 0 -0.020187 5.496157 11.383102 39 1 0 -0.652071 6.446646 13.551920 40 1 0 1.174903 10.179371 12.455866 41 1 0 1.808981 9.212624 10.267078 42 1 0 5.278746 8.256687 4.810829 43 1 0 5.595410 6.522588 5.016202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245796 0.000000 3 F 5.951952 5.292157 0.000000 4 O 2.845861 4.923753 4.201596 0.000000 5 H 3.744497 5.126951 4.313130 0.981535 0.000000 6 N 7.596795 7.041688 4.061649 4.797170 4.075634 7 N 5.585349 6.055326 4.040811 2.739849 1.910381 8 N 5.634125 6.204310 2.977270 2.938876 2.485833 9 N 2.562884 5.662708 5.325713 4.204149 5.167984 10 N 9.352174 11.780770 12.254527 11.749491 12.726772 11 C 6.837270 6.570048 4.512784 4.002308 3.132786 12 C 6.900959 6.794402 3.014706 4.231925 3.728379 13 C 4.671490 6.139899 2.757959 2.414678 2.476547 14 C 3.356385 4.910938 2.959372 1.379088 1.913834 15 C 3.719727 3.692192 2.415598 2.485965 2.958847 16 C 3.617552 2.337402 3.602831 2.807139 3.190252 17 C 4.739082 1.344647 3.988955 4.125445 4.396755 18 C 5.669035 2.401965 3.558818 5.043824 5.341553 19 C 5.855303 3.583222 2.339830 4.857228 5.126071 20 C 5.130134 4.058354 1.353601 3.791069 4.065857 21 C 2.869495 4.873876 3.238248 2.400705 3.214716 22 C 1.743802 5.045990 4.663257 2.909003 3.875530 23 C 1.714972 6.074352 7.058862 4.514523 5.441504 24 C 2.543193 6.206816 6.650236 4.946344 5.920676 25 C 3.989221 7.223543 7.696411 6.400979 7.377684 26 C 4.705708 8.068395 9.029877 7.372753 8.335958 27 C 6.079567 9.154369 10.069633 8.703397 9.673070 28 C 6.767535 9.480034 9.958362 9.170688 10.148289 29 C 6.299396 8.779585 8.772999 8.418658 9.386736 30 C 4.984026 7.641652 7.563963 7.034990 8.002537 31 C 8.197073 10.736602 11.212901 10.596760 11.574228 32 H 7.352394 6.862053 5.487141 4.584143 3.633261 33 H 7.406486 7.252937 2.737494 4.923425 4.573391 34 H 3.017632 2.587237 4.482339 2.439893 2.839515 35 H 6.318949 2.661237 4.490209 6.026298 6.368705 36 H 3.733843 5.619404 3.029022 3.327192 4.060500 37 H 2.444684 6.689557 8.096052 5.282426 6.154303 38 H 4.431526 8.051430 9.368710 7.234342 8.165401 39 H 6.775467 9.895606 11.082348 9.497828 10.454983 40 H 7.123143 9.273217 8.913375 9.030827 9.981002 41 H 4.918526 7.250642 6.642658 6.581293 7.521458 42 H 5.267518 6.497725 2.223951 3.351866 3.512623 43 H 4.666341 6.967072 3.798583 2.601307 2.690490 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197845 6.630633 6.149576 0.000000 10 N 15.698890 14.237261 13.665003 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830978 15.431861 12 C 1.321300 2.197955 1.339581 7.200880 14.602702 13 C 3.608950 2.433212 1.453655 4.892219 12.323646 14 C 4.483202 2.890355 2.442525 3.774906 11.368318 15 C 4.964647 3.795934 3.315071 3.604319 10.971901 16 C 5.587303 4.289876 4.231861 4.024664 11.128744 17 C 6.168420 5.236121 5.156161 4.838924 11.391358 18 C 6.432274 5.899463 5.522310 5.126670 11.274894 19 C 5.688634 5.399932 4.754822 5.073059 11.463719 20 C 4.802668 4.316091 3.553933 4.522370 11.463238 21 C 5.793027 4.353297 3.768813 2.409291 9.945570 22 C 7.090696 5.402214 5.044679 1.299104 8.870258 23 C 9.187269 7.247390 7.169110 2.303199 7.766203 24 C 9.310104 7.570340 7.251760 1.377652 6.860300 25 C 10.641168 8.983547 8.579168 2.458619 5.385856 26 C 11.817344 10.044931 9.752041 3.743088 4.826390 27 C 13.052273 11.344967 10.983831 4.878465 3.505832 28 C 13.232919 11.694423 11.182823 5.072183 2.591206 29 C 12.202574 10.805762 10.184536 4.219944 3.506286 30 C 10.875455 9.433800 8.845837 2.835792 4.827462 31 C 14.591941 13.099000 12.550737 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589240 16.196310 33 H 2.149183 3.226975 2.128954 7.345734 14.520895 34 H 5.902452 4.280902 4.497682 4.101856 11.203492 35 H 7.464387 6.980973 6.605617 5.585736 11.055412 36 H 6.046559 4.896464 4.044340 2.566723 9.704555 37 H 10.040475 8.017350 8.055465 3.346268 7.734421 38 H 11.857255 9.960684 9.809659 4.102906 5.626907 39 H 13.960182 12.182591 11.890667 5.843230 3.488303 40 H 12.521770 11.278960 10.552436 4.848544 3.489128 41 H 10.100680 8.806569 8.111345 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954270 12.123399 43 H 4.151324 2.778071 2.083240 5.079065 12.379991 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070895 3.611982 1.516217 0.000000 15 C 4.720513 4.144230 2.695928 1.567984 0.000000 16 C 5.116278 5.057340 3.898180 2.589653 1.478400 17 C 5.834428 5.739498 4.984159 3.819870 2.449525 18 C 6.397225 5.871713 5.300962 4.368273 2.816589 19 C 5.874426 4.961617 4.502956 3.884548 2.437619 20 C 4.942442 3.921780 3.176037 2.672440 1.468761 21 C 5.500302 4.800128 2.594259 1.467374 1.580378 22 C 6.623021 6.177010 3.871084 2.617121 2.687372 23 C 8.502914 8.397735 6.064534 4.789396 4.902351 24 C 8.808773 8.382801 6.024602 4.833292 4.740808 25 C 10.211180 9.655214 7.301364 6.185117 5.972717 26 C 11.292237 10.882435 8.499362 7.339256 7.181434 27 C 12.584899 12.072729 9.697275 8.585149 8.355000 28 C 12.902935 12.175665 9.859266 8.844174 8.507631 29 C 11.977598 11.100288 8.855120 7.920851 7.522640 30 C 10.613670 9.797239 7.528472 6.552871 6.197495 31 C 14.299397 13.510978 11.215720 10.236608 9.863022 32 H 1.080589 3.137188 4.464567 4.892115 5.500399 33 H 3.150956 1.079889 2.879945 4.054626 4.431500 34 H 5.195486 5.483844 4.174844 2.766731 2.218504 35 H 7.453130 6.918807 6.345327 5.377940 3.813677 36 H 5.973242 4.902679 2.750856 2.174935 2.208852 37 H 9.268184 9.315237 7.001965 5.728549 5.882071 38 H 11.217605 11.003682 8.618566 7.404150 7.350113 39 H 13.432602 13.013965 10.621303 9.482141 9.287248 40 H 12.407925 11.373748 9.223778 8.393313 7.924236 41 H 9.942470 8.981399 6.797575 5.919197 5.502484 42 H 4.148706 2.668296 1.085134 2.174779 2.907748 43 H 3.892971 3.180758 1.092710 2.117057 3.557947 16 17 18 19 20 16 C 0.000000 17 C 1.344238 0.000000 18 C 2.411879 1.446141 0.000000 19 C 2.772564 2.378438 1.349006 0.000000 20 C 2.436825 2.723940 2.345388 1.333446 0.000000 21 C 2.638996 3.742989 4.083556 3.662188 2.647698 22 C 3.118518 4.179435 4.711534 4.633934 3.879996 23 C 4.785099 5.670587 6.419860 6.697460 6.157718 24 C 4.861989 5.630179 6.080571 6.236722 5.774407 25 C 6.107221 6.701636 6.966484 7.141298 6.828250 26 C 7.154962 7.721446 8.096253 8.395783 8.118192 27 C 8.359933 8.825143 9.067426 9.361531 9.174511 28 C 8.658018 9.038324 9.058712 9.245186 9.130461 29 C 7.822429 8.191380 8.070348 8.128006 8.011296 30 C 6.521027 6.991040 6.966516 7.000622 6.782302 31 C 10.017486 10.326096 10.263157 10.451455 10.406027 32 H 5.663715 6.312872 7.000937 6.629893 5.798574 33 H 5.513555 6.102988 5.986156 4.899021 3.914102 34 H 1.081343 2.108004 3.394890 3.853740 3.427200 35 H 3.307615 2.181855 1.088657 2.160202 3.324110 36 H 3.477843 4.397161 4.403677 3.725825 2.718626 37 H 5.620930 6.456256 7.292670 7.671443 7.171161 38 H 7.190086 7.817177 8.373488 8.753987 8.426260 39 H 9.207048 9.664459 9.977454 10.338874 10.161270 40 H 8.326483 8.617339 8.319656 8.282257 8.231960 41 H 5.995436 6.454845 6.287415 6.171966 5.937157 42 H 4.304651 5.236402 5.258221 4.251641 2.951455 43 H 4.680550 5.870347 6.284349 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864288 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447338 6.306966 5.211372 4.269112 2.794650 29 C 6.478527 5.512634 4.953627 3.762258 2.420058 30 C 5.120031 4.128586 3.772886 2.484439 1.398628 31 C 8.822948 7.722898 6.621440 5.702782 4.228332 32 H 6.331519 7.342503 9.050889 9.478831 10.911693 33 H 5.010693 6.458489 8.787001 8.609269 9.786044 34 H 2.952387 3.073166 4.322037 4.697044 6.031757 35 H 4.930167 5.374188 6.847932 6.425647 7.132345 36 H 1.084756 2.125568 4.475303 3.907859 4.939761 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228584 6.869501 5.064282 4.650165 3.402000 40 H 6.932064 6.144217 5.894671 4.629253 3.402384 41 H 4.457882 3.726133 4.039134 2.673899 2.143534 42 H 2.759947 4.148505 6.475224 6.207035 7.351432 43 H 3.058079 4.073733 6.035758 6.087752 7.361579 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433682 2.452539 3.717616 32 H 11.926153 13.247695 13.643727 12.776347 11.401923 33 H 11.074120 12.194470 12.175073 11.023375 9.775629 34 H 6.937145 8.214114 8.682685 7.986775 6.666629 35 H 8.197516 9.055909 8.980054 8.023830 7.045983 36 H 6.270656 7.329709 7.304788 6.205603 4.916451 37 H 2.911666 4.247242 5.289120 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631896 9.740245 9.747615 8.640820 7.374798 43 H 8.487643 9.693511 9.917352 8.980526 7.666647 31 32 33 34 35 31 C 0.000000 32 H 15.054402 0.000000 33 H 13.461866 4.166399 0.000000 34 H 10.072974 5.610092 6.085666 0.000000 35 H 10.098842 8.023007 6.978786 4.187789 0.000000 36 H 8.618858 6.900892 4.882270 3.961430 5.184870 37 H 6.628396 9.737021 9.759629 5.032262 7.665587 38 H 4.579111 11.772882 11.295701 6.812649 8.525467 39 H 2.673605 14.052530 13.176730 8.981624 9.940891 40 H 2.673769 13.255209 11.196420 8.610043 8.217649 41 H 4.593547 10.782942 8.885405 6.287652 6.416746 42 H 11.050152 5.198661 2.576492 4.789631 6.248936 43 H 11.272797 4.796776 3.545923 4.768901 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634012 2.243057 0.000000 39 H 8.333280 4.693601 2.450812 0.000000 40 H 6.514215 6.336645 4.950915 4.297953 0.000000 41 H 4.097752 4.789948 4.289929 4.949505 2.475368 42 H 2.495266 7.476718 8.882228 10.717160 8.887341 43 H 3.194468 6.906366 8.551368 10.578056 9.394761 41 42 43 41 H 0.000000 42 H 6.536340 0.000000 43 H 7.010352 1.774698 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): 0.3202125 0.0637648 0.0616383 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 2859.4101864036 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000016 -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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2913. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 3323 3216. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2913. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1752 1269. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000000970 0.000000129 -0.000000510 2 9 0.000000552 0.000001909 -0.000000489 3 9 0.000001327 -0.000000097 0.000000672 4 8 -0.000000427 0.000000016 -0.000000144 5 1 -0.000000386 0.000000068 -0.000000271 6 7 0.000000841 -0.000000164 0.000000574 7 7 0.000000069 -0.000000144 0.000000058 8 7 0.000000404 -0.000000379 0.000000393 9 7 -0.000000234 -0.000000263 -0.000000055 10 7 -0.000000617 -0.000000630 -0.000000178 11 6 0.000000399 0.000000083 0.000000088 12 6 0.000000931 -0.000000429 0.000000526 13 6 0.000000233 -0.000000684 0.000000393 14 6 0.000000056 -0.000000171 0.000000103 15 6 0.000000394 0.000000272 0.000000119 16 6 0.000000400 0.000000880 -0.000000183 17 6 0.000000873 0.000001347 -0.000000146 18 6 0.000001263 0.000001249 0.000000094 19 6 0.000001511 0.000000851 0.000000394 20 6 0.000001179 0.000000232 0.000000444 21 6 0.000000079 -0.000000238 0.000000125 22 6 -0.000000339 -0.000000141 -0.000000123 23 6 -0.000001192 0.000000032 -0.000000583 24 6 -0.000000730 -0.000000108 -0.000000265 25 6 -0.000000719 -0.000000228 -0.000000254 26 6 -0.000001184 -0.000000122 -0.000000492 27 6 -0.000001144 -0.000000190 -0.000000469 28 6 -0.000000693 -0.000000400 -0.000000123 29 6 -0.000000246 -0.000000538 0.000000111 30 6 -0.000000244 -0.000000404 0.000000043 31 6 -0.000000681 -0.000000440 -0.000000044 32 1 0.000000193 0.000000312 -0.000000029 33 1 0.000001239 -0.000000661 0.000000847 34 1 -0.000000102 0.000001007 -0.000000427 35 1 0.000001516 0.000001583 0.000000091 36 1 0.000000361 -0.000000563 0.000000393 37 1 -0.000001586 0.000000162 -0.000000800 38 1 -0.000001550 0.000000017 -0.000000752 39 1 -0.000001515 -0.000000132 -0.000000663 40 1 0.000000149 -0.000000651 0.000000332 41 1 0.000000112 -0.000000495 0.000000237 42 1 0.000000599 -0.000000852 0.000000620 43 1 -0.000000121 -0.000001026 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001909 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000118 RMS 0.000000021 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 106 109 111 116 117 118 124 160 186 DE= -2.59D-11 DEPred=-1.57D-11 R= 1.65D+00 Trust test= 1.65D+00 RLast= 6.36D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00060 0.00213 0.00223 0.00330 0.00680 Eigenvalues --- 0.01041 0.01298 0.01476 0.01608 0.01767 Eigenvalues --- 0.01844 0.01879 0.01960 0.02014 0.02032 Eigenvalues --- 0.02119 0.02152 0.02169 0.02190 0.02205 Eigenvalues --- 0.02224 0.02234 0.02294 0.02310 0.02411 Eigenvalues --- 0.02462 0.02538 0.02562 0.02659 0.02715 Eigenvalues --- 0.02793 0.03374 0.03675 0.03926 0.05534 Eigenvalues --- 0.05587 0.05709 0.06325 0.06736 0.07062 Eigenvalues --- 0.07336 0.07963 0.09113 0.09863 0.12401 Eigenvalues --- 0.12918 0.13432 0.15069 0.15739 0.15872 Eigenvalues --- 0.15913 0.15946 0.16002 0.16013 0.16097 Eigenvalues --- 0.16384 0.17379 0.19063 0.20428 0.21250 Eigenvalues --- 0.21991 0.22172 0.22612 0.22793 0.23755 Eigenvalues --- 0.23961 0.24224 0.24332 0.24412 0.24986 Eigenvalues --- 0.25041 0.25635 0.25782 0.26368 0.28162 Eigenvalues --- 0.28787 0.29638 0.30231 0.31472 0.31787 Eigenvalues --- 0.32948 0.33582 0.34398 0.34983 0.35009 Eigenvalues --- 0.35139 0.35329 0.35391 0.35420 0.35480 Eigenvalues --- 0.35530 0.35553 0.35687 0.35775 0.35961 Eigenvalues --- 0.36011 0.36145 0.36468 0.40589 0.41844 Eigenvalues --- 0.42769 0.43278 0.44268 0.46133 0.46838 Eigenvalues --- 0.47011 0.47174 0.48324 0.49354 0.50160 Eigenvalues --- 0.50748 0.50990 0.51673 0.53087 0.54074 Eigenvalues --- 0.55215 0.55624 0.57098 0.59760 0.60906 Eigenvalues --- 0.64673 0.66332 1.33363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-6.68219676D-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: 0.77424 0.22576 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000407 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 -0.00000 -0.00000 -0.00000 3.29531 R2 3.24083 0.00000 0.00000 0.00000 0.00000 3.24083 R3 2.54101 0.00000 0.00000 0.00000 0.00000 2.54101 R4 2.55794 0.00000 -0.00000 0.00000 0.00000 2.55794 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60610 -0.00000 -0.00000 -0.00000 -0.00000 2.60610 R7 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R8 2.49689 -0.00000 -0.00000 -0.00000 -0.00000 2.49689 R9 2.56053 0.00000 -0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53144 0.00000 0.00000 0.00000 0.00000 2.53144 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 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0.00000 0.00000 2.51985 R32 2.79168 -0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 -0.00000 -0.00000 0.00000 0.00000 2.64302 R39 2.61407 0.00000 0.00000 -0.00000 0.00000 2.61407 R40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R41 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R44 2.70927 -0.00000 0.00000 -0.00000 -0.00000 2.70927 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 0.00000 0.00000 -0.00000 0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 -0.00000 -0.00000 0.00000 -0.00000 1.86980 A3 1.79678 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0.00000 2.12019 A59 2.08866 -0.00000 -0.00000 0.00000 0.00000 2.08866 A60 2.07433 -0.00000 -0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 0.00000 0.00000 0.00000 0.00000 2.10874 A62 2.10157 -0.00000 -0.00000 -0.00000 -0.00000 2.10157 A63 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 A64 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A65 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A66 2.09412 -0.00000 -0.00000 -0.00000 -0.00000 2.09412 A67 2.09399 -0.00000 -0.00000 -0.00000 -0.00000 2.09399 A68 2.09391 0.00000 0.00000 -0.00000 0.00000 2.09391 A69 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A70 2.09018 0.00000 0.00000 0.00000 0.00000 2.09018 A71 2.09368 -0.00000 -0.00000 -0.00000 -0.00000 2.09368 A72 2.09932 -0.00000 -0.00000 -0.00000 -0.00000 2.09932 A73 2.10883 -0.00000 0.00000 -0.00000 -0.00000 2.10883 A74 2.07645 -0.00000 0.00000 -0.00000 -0.00000 2.07645 A75 2.09791 0.00000 -0.00000 0.00000 0.00000 2.09791 A76 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 A77 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3.04230 D55 -2.52081 -0.00000 -0.00000 -0.00000 -0.00000 -2.52081 D56 0.49078 -0.00000 -0.00000 -0.00000 -0.00000 0.49078 D57 1.19138 -0.00000 -0.00000 -0.00000 -0.00000 1.19138 D58 -2.08021 -0.00000 -0.00000 -0.00000 -0.00000 -2.08021 D59 -0.21487 0.00000 -0.00000 0.00000 -0.00000 -0.21487 D60 -2.56671 0.00000 -0.00000 0.00000 -0.00000 -2.56671 D61 2.31336 0.00000 0.00000 0.00000 0.00000 2.31336 D62 -0.03848 0.00000 0.00000 0.00000 0.00000 -0.03848 D63 3.13313 -0.00000 -0.00000 0.00000 0.00000 3.13313 D64 -0.20400 -0.00000 -0.00000 0.00000 -0.00000 -0.20400 D65 -0.02304 0.00000 -0.00000 -0.00000 -0.00000 -0.02304 D66 2.92301 0.00000 -0.00000 -0.00000 -0.00000 2.92301 D67 -2.84901 -0.00000 -0.00000 -0.00000 -0.00000 -2.84901 D68 0.46869 0.00000 -0.00000 -0.00000 -0.00000 0.46869 D69 0.48420 -0.00000 -0.00000 -0.00000 -0.00000 0.48420 D70 -2.48129 -0.00000 -0.00000 -0.00000 -0.00000 -2.48129 D71 -0.25702 0.00000 0.00000 0.00000 0.00000 -0.25702 D72 2.69608 0.00000 0.00000 0.00000 0.00000 2.69608 D73 2.76701 0.00000 0.00000 0.00000 0.00000 2.76701 D74 -0.24008 0.00000 0.00000 0.00000 0.00000 -0.24008 D75 -0.09111 -0.00000 -0.00000 0.00000 0.00000 -0.09111 D76 3.02337 -0.00000 -0.00000 0.00000 0.00000 3.02337 D77 1.24787 0.00000 -0.00000 0.00000 0.00000 1.24787 D78 -1.92083 -0.00000 -0.00000 0.00000 0.00000 -1.92083 D79 -2.68772 0.00000 -0.00000 0.00000 0.00000 -2.68772 D80 0.42677 -0.00000 -0.00000 0.00000 0.00000 0.42677 D81 0.00534 0.00000 0.00000 0.00000 0.00000 0.00534 D82 -3.13558 0.00000 -0.00000 0.00000 0.00000 -3.13558 D83 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D84 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D85 3.14125 0.00000 0.00001 -0.00000 0.00001 3.14125 D86 -0.00035 0.00000 0.00001 -0.00000 0.00001 -0.00035 D87 -0.00105 0.00000 0.00001 -0.00000 0.00001 -0.00104 D88 3.14053 0.00000 0.00001 -0.00000 0.00001 3.14054 D89 -3.14150 -0.00000 0.00000 -0.00000 0.00000 -3.14150 D90 0.00025 -0.00000 0.00000 -0.00000 0.00000 0.00025 D91 0.00010 -0.00000 0.00000 -0.00000 0.00000 0.00010 D92 -3.14133 0.00000 0.00000 -0.00000 0.00000 -3.14133 D93 -3.14144 0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D94 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D95 0.00014 0.00000 -0.00000 -0.00000 -0.00000 0.00014 D96 -3.14151 0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00023 0.00000 -0.00000 0.00000 -0.00000 -0.00023 D98 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D99 3.14120 -0.00000 -0.00000 0.00000 -0.00000 3.14120 D100 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D101 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D102 -3.14127 0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14158 -0.00000 -0.00000 0.00000 -0.00000 3.14158 D104 0.00019 -0.00000 -0.00000 0.00000 -0.00000 0.00019 D105 0.00013 -0.00000 0.00000 -0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.422375D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733023 5.276202 7.319077 2 9 0 -1.124210 7.878449 3.771835 3 9 0 3.834168 9.718465 3.960921 4 8 0 3.139134 5.677422 4.877602 5 1 0 3.376307 5.429707 3.957929 6 7 0 5.318597 7.406522 0.969534 7 7 0 4.495067 6.001973 2.519025 8 7 0 4.997049 7.113089 3.110117 9 7 0 2.016976 7.547536 8.471806 10 7 0 -0.448183 9.374194 15.437695 11 6 0 4.708227 6.228169 1.237121 12 6 0 5.478257 7.936416 2.169348 13 6 0 4.934066 7.260073 4.554950 14 6 0 3.530434 6.987296 5.059256 15 6 0 2.380824 8.044518 4.920505 16 6 0 1.044597 7.520284 4.566469 17 6 0 0.090869 8.347853 4.105480 18 6 0 0.283486 9.778383 4.193827 19 6 0 1.558958 10.217542 4.182606 20 6 0 2.589617 9.395877 4.384319 21 6 0 3.039603 7.615143 6.291359 22 6 0 2.290502 6.927902 7.363245 23 6 0 1.090032 5.482122 8.895557 24 6 0 1.333212 6.743663 9.357345 25 6 0 0.942607 7.293537 10.668627 26 6 0 0.246681 6.522415 11.606434 27 6 0 -0.113149 7.052107 12.832601 28 6 0 0.221079 8.374181 13.142828 29 6 0 0.916024 9.154789 12.215143 30 6 0 1.270726 8.614341 10.991082 31 6 0 -0.149316 8.927536 14.412494 32 1 0 4.413361 5.519025 0.476963 33 1 0 5.925099 8.892300 2.399081 34 1 0 0.837683 6.466702 4.694733 35 1 0 -0.579305 10.398618 4.430626 36 1 0 3.646666 8.420300 6.691227 37 1 0 0.580452 4.667276 9.387233 38 1 0 -0.020175 5.496152 11.383108 39 1 0 -0.652060 6.446642 13.551926 40 1 0 1.174892 10.179374 12.455861 41 1 0 1.808970 9.212628 10.267073 42 1 0 5.278747 8.256685 4.810830 43 1 0 5.595408 6.522586 5.016202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245798 0.000000 3 F 5.951952 5.292157 0.000000 4 O 2.845861 4.923752 4.201596 0.000000 5 H 3.744497 5.126950 4.313130 0.981535 0.000000 6 N 7.596795 7.041687 4.061651 4.797170 4.075634 7 N 5.585349 6.055325 4.040812 2.739849 1.910381 8 N 5.634125 6.204309 2.977271 2.938876 2.485833 9 N 2.562884 5.662709 5.325711 4.204149 5.167984 10 N 9.352174 11.780770 12.254525 11.749491 12.726772 11 C 6.837270 6.570047 4.512785 4.002308 3.132786 12 C 6.900959 6.794402 3.014707 4.231925 3.728379 13 C 4.671490 6.139899 2.757959 2.414678 2.476547 14 C 3.356385 4.910938 2.959371 1.379088 1.913834 15 C 3.719727 3.692192 2.415597 2.485965 2.958847 16 C 3.617553 2.337402 3.602832 2.807139 3.190251 17 C 4.739084 1.344647 3.988955 4.125445 4.396754 18 C 5.669037 2.401965 3.558818 5.043824 5.341552 19 C 5.855305 3.583222 2.339830 4.857228 5.126070 20 C 5.130135 4.058354 1.353601 3.791069 4.065857 21 C 2.869495 4.873876 3.238246 2.400704 3.214716 22 C 1.743802 5.045991 4.663256 2.909003 3.875530 23 C 1.714972 6.074354 7.058861 4.514523 5.441504 24 C 2.543193 6.206818 6.650235 4.946344 5.920676 25 C 3.989221 7.223544 7.696410 6.400979 7.377684 26 C 4.705708 8.068401 9.029876 7.372752 8.335958 27 C 6.079567 9.154374 10.069632 8.703397 9.673070 28 C 6.767535 9.480035 9.958360 9.170688 10.148289 29 C 6.299396 8.779581 8.772997 8.418659 9.386736 30 C 4.984026 7.641648 7.563960 7.034990 8.002537 31 C 8.197073 10.736602 11.212899 10.596760 11.574228 32 H 7.352394 6.862052 5.487142 4.584143 3.633261 33 H 7.406486 7.252938 2.737496 4.923425 4.573391 34 H 3.017633 2.587237 4.482340 2.439893 2.839515 35 H 6.318953 2.661237 4.490209 6.026298 6.368704 36 H 3.733842 5.619404 3.029020 3.327192 4.060500 37 H 2.444684 6.689559 8.096051 5.282426 6.154303 38 H 4.431526 8.051441 9.368711 7.234341 8.165401 39 H 6.775467 9.895613 11.082348 9.497828 10.454983 40 H 7.123143 9.273210 8.913372 9.030827 9.981002 41 H 4.918526 7.250634 6.642654 6.581293 7.521458 42 H 5.267518 6.497725 2.223950 3.351865 3.512623 43 H 4.666340 6.967071 3.798583 2.601307 2.690490 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197845 6.630633 6.149576 0.000000 10 N 15.698891 14.237261 13.665003 7.611656 0.000000 11 C 1.353761 1.319045 2.091558 7.830978 15.431861 12 C 1.321300 2.197955 1.339581 7.200880 14.602703 13 C 3.608950 2.433212 1.453655 4.892219 12.323646 14 C 4.483203 2.890355 2.442525 3.774906 11.368318 15 C 4.964647 3.795934 3.315071 3.604319 10.971900 16 C 5.587303 4.289876 4.231861 4.024664 11.128744 17 C 6.168419 5.236119 5.156160 4.838925 11.391359 18 C 6.432273 5.899462 5.522309 5.126672 11.274895 19 C 5.688633 5.399931 4.754821 5.073061 11.463720 20 C 4.802668 4.316091 3.553933 4.522370 11.463237 21 C 5.793027 4.353297 3.768813 2.409291 9.945570 22 C 7.090697 5.402214 5.044679 1.299104 8.870258 23 C 9.187269 7.247390 7.169110 2.303199 7.766203 24 C 9.310105 7.570340 7.251760 1.377652 6.860300 25 C 10.641168 8.983547 8.579168 2.458619 5.385856 26 C 11.817344 10.044931 9.752040 3.743088 4.826390 27 C 13.052273 11.344967 10.983831 4.878465 3.505831 28 C 13.232919 11.694423 11.182823 5.072183 2.591206 29 C 12.202574 10.805762 10.184537 4.219944 3.506286 30 C 10.875455 9.433800 8.845838 2.835792 4.827462 31 C 14.591941 13.099000 12.550738 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589239 16.196310 33 H 2.149183 3.226976 2.128954 7.345734 14.520896 34 H 5.902453 4.280903 4.497682 4.101855 11.203490 35 H 7.464385 6.980971 6.605617 5.585739 11.055415 36 H 6.046559 4.896464 4.044340 2.566723 9.704555 37 H 10.040475 8.017350 8.055465 3.346268 7.734421 38 H 11.857255 9.960683 9.809658 4.102906 5.626907 39 H 13.960182 12.182591 11.890666 5.843230 3.488302 40 H 12.521770 11.278960 10.552437 4.848544 3.489129 41 H 10.100680 8.806570 8.111346 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954270 12.123399 43 H 4.151324 2.778071 2.083240 5.079065 12.379991 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070895 3.611982 1.516217 0.000000 15 C 4.720513 4.144230 2.695928 1.567984 0.000000 16 C 5.116278 5.057341 3.898180 2.589653 1.478400 17 C 5.834427 5.739498 4.984159 3.819870 2.449524 18 C 6.397223 5.871713 5.300961 4.368273 2.816589 19 C 5.874425 4.961617 4.502956 3.884549 2.437620 20 C 4.942442 3.921781 3.176037 2.672440 1.468761 21 C 5.500302 4.800128 2.594259 1.467374 1.580378 22 C 6.623021 6.177010 3.871084 2.617121 2.687372 23 C 8.502914 8.397735 6.064534 4.789395 4.902352 24 C 8.808773 8.382802 6.024602 4.833292 4.740808 25 C 10.211180 9.655214 7.301364 6.185117 5.972717 26 C 11.292237 10.882435 8.499361 7.339256 7.181435 27 C 12.584899 12.072729 9.697275 8.585149 8.355001 28 C 12.902935 12.175666 9.859267 8.844174 8.507630 29 C 11.977598 11.100288 8.855121 7.920851 7.522638 30 C 10.613670 9.797239 7.528473 6.552871 6.197493 31 C 14.299397 13.510978 11.215720 10.236608 9.863021 32 H 1.080589 3.137188 4.464567 4.892116 5.500399 33 H 3.150956 1.079889 2.879946 4.054627 4.431501 34 H 5.195487 5.483845 4.174845 2.766731 2.218504 35 H 7.453128 6.918806 6.345328 5.377941 3.813677 36 H 5.973242 4.902680 2.750856 2.174935 2.208852 37 H 9.268184 9.315237 7.001965 5.728549 5.882071 38 H 11.217605 11.003682 8.618564 7.404149 7.350115 39 H 13.432602 13.013965 10.621301 9.482141 9.287250 40 H 12.407925 11.373749 9.223780 8.393313 7.924233 41 H 9.942470 8.981400 6.797577 5.919197 5.502480 42 H 4.148706 2.668296 1.085134 2.174779 2.907749 43 H 3.892971 3.180758 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344238 0.000000 18 C 2.411879 1.446141 0.000000 19 C 2.772565 2.378439 1.349006 0.000000 20 C 2.436824 2.723940 2.345387 1.333447 0.000000 21 C 2.638996 3.742989 4.083557 3.662189 2.647697 22 C 3.118518 4.179436 4.711536 4.633935 3.879996 23 C 4.785099 5.670589 6.419863 6.697462 6.157718 24 C 4.861989 5.630181 6.080573 6.236723 5.774407 25 C 6.107221 6.701637 6.966486 7.141299 6.828250 26 C 7.154965 7.721451 8.096260 8.395788 8.118194 27 C 8.359935 8.825148 9.067432 9.361535 9.174512 28 C 8.658017 9.038325 9.058714 9.245187 9.130461 29 C 7.822427 8.191377 8.070346 8.128004 8.011294 30 C 6.521024 6.991037 6.966514 7.000620 6.782300 31 C 10.017485 10.326096 10.263158 10.451456 10.406027 32 H 5.663715 6.312871 7.000934 6.629892 5.798573 33 H 5.513556 6.102988 5.986156 4.899022 3.914103 34 H 1.081342 2.108004 3.394890 3.853740 3.427200 35 H 3.307615 2.181855 1.088657 2.160202 3.324110 36 H 3.477843 4.397161 4.403678 3.725826 2.718626 37 H 5.620930 6.456257 7.292672 7.671445 7.171162 38 H 7.190092 7.817186 8.373498 8.753993 8.426263 39 H 9.207051 9.664465 9.977462 10.338880 10.161273 40 H 8.326479 8.617334 8.319651 8.282252 8.231956 41 H 5.995430 6.454838 6.287408 6.171960 5.937153 42 H 4.304652 5.236402 5.258221 4.251641 2.951455 43 H 4.680550 5.870347 6.284349 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365237 0.000000 25 C 4.864288 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447338 6.306966 5.211373 4.269112 2.794650 29 C 6.478527 5.512634 4.953627 3.762258 2.420057 30 C 5.120031 4.128586 3.772887 2.484439 1.398628 31 C 8.822948 7.722898 6.621440 5.702782 4.228332 32 H 6.331519 7.342503 9.050889 9.478831 10.911693 33 H 5.010694 6.458490 8.787001 8.609269 9.786045 34 H 2.952387 3.073166 4.322036 4.697043 6.031756 35 H 4.930168 5.374191 6.847936 6.425651 7.132349 36 H 1.084756 2.125568 4.475302 3.907859 4.939761 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228584 6.869501 5.064282 4.650165 3.402000 40 H 6.932064 6.144217 5.894671 4.629253 3.402384 41 H 4.457882 3.726133 4.039134 2.673899 2.143534 42 H 2.759947 4.148505 6.475224 6.207035 7.351432 43 H 3.058079 4.073733 6.035758 6.087751 7.361579 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433682 2.452539 3.717616 32 H 11.926154 13.247695 13.643727 12.776346 11.401923 33 H 11.074121 12.194470 12.175073 11.023376 9.775630 34 H 6.937146 8.214115 8.682684 7.986772 6.666626 35 H 8.197525 9.055917 8.980057 8.023829 7.045981 36 H 6.270655 7.329709 7.304788 6.205604 4.916451 37 H 2.911666 4.247242 5.289120 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867357 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631895 9.740245 9.747616 8.640821 7.374800 43 H 8.487641 9.693509 9.917353 8.980528 7.666650 31 32 33 34 35 31 C 0.000000 32 H 15.054402 0.000000 33 H 13.461867 4.166399 0.000000 34 H 10.072972 5.610093 6.085668 0.000000 35 H 10.098845 8.023004 6.978786 4.187789 0.000000 36 H 8.618859 6.900892 4.882271 3.961429 5.184871 37 H 6.628396 9.737021 9.759629 5.032262 7.665590 38 H 4.579111 11.772882 11.295700 6.812653 8.525480 39 H 2.673605 14.052531 13.176730 8.981626 9.940901 40 H 2.673769 13.255208 11.196422 8.610038 8.217644 41 H 4.593547 10.782941 8.885406 6.287645 6.416740 42 H 11.050152 5.198661 2.576492 4.789631 6.248936 43 H 11.272797 4.796776 3.545923 4.768901 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634011 2.243057 0.000000 39 H 8.333279 4.693602 2.450812 0.000000 40 H 6.514216 6.336645 4.950915 4.297953 0.000000 41 H 4.097753 4.789948 4.289929 4.949505 2.475368 42 H 2.495266 7.476717 8.882226 10.717158 8.887343 43 H 3.194469 6.906365 8.551364 10.578053 9.394765 41 42 43 41 H 0.000000 42 H 6.536343 0.000000 43 H 7.010357 1.774698 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): 0.3202125 0.0637648 0.0616383 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 2859.4101491199 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2670. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3323 3216. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2670. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3308 1211. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 A.U. after 2 cycles NFock= 2 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 -0.000000998 0.000000151 -0.000000526 2 9 0.000000471 0.000001881 -0.000000524 3 9 0.000001272 -0.000000109 0.000000681 4 8 -0.000000452 0.000000010 -0.000000198 5 1 -0.000000378 0.000000051 -0.000000233 6 7 0.000000856 -0.000000152 0.000000529 7 7 0.000000044 -0.000000177 0.000000069 8 7 0.000000432 -0.000000360 0.000000418 9 7 -0.000000230 -0.000000251 -0.000000099 10 7 -0.000000627 -0.000000568 -0.000000080 11 6 0.000000417 0.000000106 0.000000102 12 6 0.000000883 -0.000000440 0.000000497 13 6 0.000000230 -0.000000685 0.000000437 14 6 0.000000016 -0.000000103 0.000000104 15 6 0.000000380 0.000000229 0.000000112 16 6 0.000000422 0.000000925 -0.000000169 17 6 0.000000973 0.000001252 -0.000000105 18 6 0.000001246 0.000001334 0.000000098 19 6 0.000001546 0.000000798 0.000000388 20 6 0.000001242 0.000000246 0.000000414 21 6 0.000000074 -0.000000234 0.000000148 22 6 -0.000000297 -0.000000132 -0.000000106 23 6 -0.000001157 0.000000005 -0.000000577 24 6 -0.000000759 -0.000000096 -0.000000266 25 6 -0.000000723 -0.000000218 -0.000000254 26 6 -0.000001225 -0.000000122 -0.000000497 27 6 -0.000001173 -0.000000130 -0.000000461 28 6 -0.000000685 -0.000000385 -0.000000121 29 6 -0.000000222 -0.000000562 0.000000159 30 6 -0.000000212 -0.000000402 0.000000069 31 6 -0.000000660 -0.000000543 -0.000000199 32 1 0.000000206 0.000000316 -0.000000022 33 1 0.000001224 -0.000000655 0.000000856 34 1 -0.000000099 0.000001014 -0.000000442 35 1 0.000001506 0.000001594 0.000000114 36 1 0.000000359 -0.000000573 0.000000390 37 1 -0.000001584 0.000000149 -0.000000793 38 1 -0.000001589 0.000000027 -0.000000770 39 1 -0.000001546 -0.000000126 -0.000000693 40 1 0.000000188 -0.000000672 0.000000337 41 1 0.000000144 -0.000000504 0.000000255 42 1 0.000000602 -0.000000860 0.000000613 43 1 -0.000000115 -0.000001026 0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001881 RMS 0.000000655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000200 RMS 0.000000048 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 106 109 111 116 117 118 124 160 187 DE= 1.46D-11 DEPred=-1.42D-12 R=-1.02D+01 Trust test=-1.02D+01 RLast= 1.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00068 0.00220 0.00293 0.00339 0.00677 Eigenvalues --- 0.01032 0.01286 0.01454 0.01635 0.01757 Eigenvalues --- 0.01843 0.01877 0.01941 0.02022 0.02033 Eigenvalues --- 0.02118 0.02150 0.02169 0.02190 0.02200 Eigenvalues --- 0.02225 0.02233 0.02289 0.02307 0.02410 Eigenvalues --- 0.02464 0.02516 0.02570 0.02681 0.02706 Eigenvalues --- 0.02813 0.03410 0.03752 0.03896 0.05402 Eigenvalues --- 0.05560 0.05692 0.06258 0.06720 0.06980 Eigenvalues --- 0.07397 0.07955 0.09106 0.09806 0.12317 Eigenvalues --- 0.12924 0.13470 0.14886 0.15742 0.15868 Eigenvalues --- 0.15932 0.15948 0.16002 0.16014 0.16132 Eigenvalues --- 0.16423 0.17380 0.19461 0.20423 0.21097 Eigenvalues --- 0.22011 0.22105 0.22607 0.22866 0.23682 Eigenvalues --- 0.23871 0.24112 0.24219 0.24438 0.24972 Eigenvalues --- 0.25014 0.25449 0.25664 0.26717 0.28360 Eigenvalues --- 0.28701 0.29829 0.30071 0.31446 0.31867 Eigenvalues --- 0.32782 0.33740 0.34368 0.34975 0.35023 Eigenvalues --- 0.35157 0.35335 0.35413 0.35436 0.35481 Eigenvalues --- 0.35523 0.35551 0.35633 0.35770 0.35967 Eigenvalues --- 0.36011 0.36139 0.36583 0.40320 0.41810 Eigenvalues --- 0.42769 0.43263 0.44283 0.46127 0.46314 Eigenvalues --- 0.46988 0.47066 0.48344 0.49297 0.50394 Eigenvalues --- 0.50928 0.51216 0.52322 0.52890 0.53715 Eigenvalues --- 0.55278 0.56454 0.57334 0.59842 0.61794 Eigenvalues --- 0.64679 0.68200 1.39638 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-6.00454315D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33587 0.66413 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002192 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 0.00000 3.29531 R2 3.24083 0.00000 -0.00000 -0.00000 -0.00000 3.24083 R3 2.54101 0.00000 -0.00000 0.00000 0.00000 2.54102 R4 2.55794 -0.00000 -0.00000 0.00000 0.00000 2.55794 R5 1.85483 0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60610 0.00000 0.00000 -0.00000 -0.00000 2.60610 R7 2.55824 -0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49689 -0.00000 0.00000 -0.00000 0.00000 2.49689 R9 2.56053 0.00000 -0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 -0.00000 -0.00000 -0.00000 2.49263 R11 2.53144 0.00000 -0.00000 0.00000 -0.00000 2.53144 R12 2.74701 0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60338 0.00000 -0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 0.00000 2.04069 R18 2.86524 -0.00000 -0.00000 -0.00000 -0.00000 2.86524 R19 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R20 2.06492 0.00000 -0.00000 0.00000 0.00000 2.06492 R21 2.96306 -0.00000 -0.00000 0.00000 0.00000 2.96306 R22 2.77293 -0.00000 0.00000 -0.00000 -0.00000 2.77293 R23 2.79377 -0.00000 0.00000 -0.00000 -0.00000 2.79377 R24 2.77556 -0.00000 0.00000 -0.00000 -0.00000 2.77556 R25 2.98648 -0.00000 0.00000 0.00000 0.00000 2.98648 R26 2.54024 -0.00000 0.00000 -0.00000 -0.00000 2.54024 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73281 0.00000 0.00000 -0.00000 -0.00000 2.73281 R29 2.54925 0.00000 -0.00000 0.00000 0.00000 2.54925 R30 2.05726 0.00000 -0.00000 0.00000 0.00000 2.05726 R31 2.51985 0.00000 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1.86980 A3 1.79678 0.00000 -0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 0.00000 -0.00000 -0.00000 1.79616 A5 1.90786 -0.00000 0.00000 0.00000 0.00000 1.90786 A6 2.09492 0.00000 -0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 0.00000 -0.00000 0.00000 0.00000 1.95486 A9 1.99789 0.00000 0.00000 0.00000 0.00000 1.99789 A10 2.15941 -0.00000 -0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 -0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21201 -0.00000 -0.00000 0.00000 0.00000 2.21201 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93105 0.00000 -0.00000 0.00000 0.00000 1.93105 A16 1.88965 -0.00000 -0.00000 0.00000 0.00000 1.88965 A17 1.90190 -0.00000 0.00000 -0.00000 -0.00000 1.90190 A18 1.96151 -0.00000 -0.00000 -0.00000 -0.00000 1.96151 A19 1.87389 0.00000 0.00000 0.00000 0.00000 1.87389 A20 1.90506 0.00000 -0.00000 0.00000 -0.00000 1.90506 A21 1.97114 0.00000 0.00000 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3.04230 0.00000 0.00000 -0.00000 -0.00000 3.04230 D55 -2.52081 0.00000 0.00000 -0.00000 -0.00000 -2.52081 D56 0.49078 0.00000 0.00000 -0.00000 -0.00000 0.49078 D57 1.19138 -0.00000 0.00000 -0.00000 -0.00000 1.19138 D58 -2.08021 -0.00000 0.00000 -0.00000 -0.00000 -2.08021 D59 -0.21487 -0.00000 0.00000 -0.00000 -0.00000 -0.21488 D60 -2.56671 -0.00000 0.00000 -0.00000 -0.00000 -2.56671 D61 2.31336 -0.00000 -0.00000 0.00000 0.00000 2.31336 D62 -0.03848 -0.00000 -0.00000 -0.00000 -0.00000 -0.03848 D63 3.13313 -0.00000 -0.00000 -0.00000 -0.00000 3.13313 D64 -0.20400 -0.00000 0.00000 -0.00000 -0.00000 -0.20400 D65 -0.02304 -0.00000 0.00000 0.00000 0.00000 -0.02304 D66 2.92301 0.00000 0.00000 0.00000 0.00000 2.92301 D67 -2.84901 0.00000 0.00000 -0.00000 -0.00000 -2.84901 D68 0.46869 0.00000 0.00000 -0.00000 -0.00000 0.46869 D69 0.48420 -0.00000 0.00000 -0.00000 -0.00000 0.48420 D70 -2.48129 0.00000 0.00000 -0.00000 -0.00000 -2.48129 D71 -0.25702 0.00000 -0.00000 0.00000 0.00000 -0.25702 D72 2.69608 -0.00000 -0.00000 0.00000 0.00000 2.69608 D73 2.76701 0.00000 -0.00000 0.00000 0.00000 2.76701 D74 -0.24008 0.00000 -0.00000 0.00000 0.00000 -0.24008 D75 -0.09111 -0.00000 -0.00000 -0.00002 -0.00002 -0.09113 D76 3.02337 -0.00000 -0.00000 -0.00002 -0.00002 3.02336 D77 1.24787 -0.00000 -0.00000 -0.00001 -0.00002 1.24785 D78 -1.92083 -0.00000 -0.00000 -0.00001 -0.00002 -1.92084 D79 -2.68772 -0.00000 -0.00000 -0.00001 -0.00001 -2.68773 D80 0.42677 -0.00000 -0.00000 -0.00001 -0.00001 0.42675 D81 0.00534 0.00000 -0.00000 0.00000 0.00000 0.00534 D82 -3.13558 0.00000 -0.00000 0.00000 0.00000 -3.13558 D83 3.13998 -0.00000 -0.00000 -0.00000 -0.00000 3.13998 D84 -0.00094 -0.00000 -0.00000 0.00000 0.00000 -0.00094 D85 3.14125 -0.00000 -0.00000 -0.00000 -0.00001 3.14125 D86 -0.00035 -0.00000 -0.00000 -0.00001 -0.00001 -0.00036 D87 -0.00104 -0.00000 -0.00000 -0.00001 -0.00001 -0.00105 D88 3.14054 -0.00000 -0.00000 -0.00001 -0.00001 3.14053 D89 -3.14150 -0.00000 -0.00000 -0.00000 -0.00000 -3.14150 D90 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D91 0.00010 0.00000 -0.00000 -0.00000 -0.00000 0.00010 D92 -3.14133 -0.00000 -0.00000 -0.00000 -0.00000 -3.14133 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D98 3.14149 -0.00000 -0.00000 0.00000 0.00000 3.14149 D99 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D100 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D104 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D105 0.00013 0.00000 -0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 -0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.497991D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732995 5.276213 7.319068 2 9 0 -1.124210 7.878430 3.771798 3 9 0 3.834159 9.718470 3.960920 4 8 0 3.139134 5.677426 4.877606 5 1 0 3.376316 5.429708 3.957937 6 7 0 5.318612 7.406519 0.969545 7 7 0 4.495086 6.001970 2.519039 8 7 0 4.997054 7.113094 3.110128 9 7 0 2.016965 7.547542 8.471805 10 7 0 -0.448137 9.374179 15.437720 11 6 0 4.708252 6.228162 1.237135 12 6 0 5.478260 7.936421 2.169358 13 6 0 4.934061 7.260083 4.554960 14 6 0 3.530427 6.987302 5.059258 15 6 0 2.380814 8.044519 4.920497 16 6 0 1.044592 7.520278 4.566452 17 6 0 0.090864 8.347841 4.105452 18 6 0 0.283473 9.778372 4.193795 19 6 0 1.558944 10.217537 4.182584 20 6 0 2.589605 9.395877 4.384308 21 6 0 3.039587 7.615151 6.291356 22 6 0 2.290484 6.927910 7.363241 23 6 0 1.090009 5.482132 8.895550 24 6 0 1.333199 6.743669 9.357343 25 6 0 0.942603 7.293540 10.668629 26 6 0 0.246666 6.522421 11.606431 27 6 0 -0.113151 7.052108 12.832604 28 6 0 0.221099 8.374175 13.142842 29 6 0 0.916055 9.154779 12.215161 30 6 0 1.270745 8.614335 10.991095 31 6 0 -0.149281 8.927524 14.412514 32 1 0 4.413397 5.519012 0.476978 33 1 0 5.925093 8.892310 2.399089 34 1 0 0.837682 6.466695 4.694718 35 1 0 -0.579322 10.398604 4.430583 36 1 0 3.646644 8.420312 6.691225 37 1 0 0.580426 4.667286 9.387224 38 1 0 -0.020208 5.496165 11.383096 39 1 0 -0.652071 6.446647 13.551925 40 1 0 1.174941 10.179358 12.455887 41 1 0 1.808997 9.212619 10.267090 42 1 0 5.278736 8.256698 4.810838 43 1 0 5.595405 6.522601 5.016219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245785 0.000000 3 F 5.951948 5.292157 0.000000 4 O 2.845863 4.923751 4.201596 0.000000 5 H 3.744498 5.126950 4.313133 0.981535 0.000000 6 N 7.596795 7.041681 4.061656 4.797168 4.075632 7 N 5.585351 6.055327 4.040819 2.739849 1.910381 8 N 5.634127 6.204306 2.977274 2.938875 2.485832 9 N 2.562884 5.662731 5.325711 4.204148 5.167984 10 N 9.352174 11.780834 12.254530 11.749489 12.726771 11 C 6.837271 6.570046 4.512793 4.002308 3.132785 12 C 6.900959 6.794394 3.014709 4.231924 3.728377 13 C 4.671494 6.139897 2.757958 2.414678 2.476546 14 C 3.356386 4.910937 2.959371 1.379088 1.913834 15 C 3.719722 3.692192 2.415597 2.485965 2.958849 16 C 3.617543 2.337402 3.602832 2.807139 3.190253 17 C 4.739073 1.344647 3.988955 4.125444 4.396755 18 C 5.669028 2.401965 3.558818 5.043823 5.341553 19 C 5.855298 3.583223 2.339830 4.857228 5.126072 20 C 5.130129 4.058354 1.353601 3.791069 4.065859 21 C 2.869496 4.873878 3.238244 2.400704 3.214716 22 C 1.743802 5.045997 4.663255 2.909003 3.875531 23 C 1.714972 6.074359 7.058859 4.514524 5.441504 24 C 2.543193 6.206839 6.650234 4.946344 5.920677 25 C 3.989221 7.223579 7.696411 6.400978 7.377684 26 C 4.705708 8.068428 9.029876 7.372752 8.335958 27 C 6.079567 9.154411 10.069633 8.703396 9.673070 28 C 6.767535 9.480088 9.958363 9.170687 10.148288 29 C 6.299396 8.779643 8.773002 8.418657 9.386735 30 C 4.984026 7.641702 7.563964 7.034988 8.002537 31 C 8.197073 10.736662 11.212903 10.596758 11.574227 32 H 7.352394 6.862054 5.487151 4.584143 3.633261 33 H 7.406486 7.252927 2.737492 4.923423 4.573389 34 H 3.017623 2.587236 4.482340 2.439892 2.839516 35 H 6.318943 2.661237 4.490209 6.026298 6.368705 36 H 3.733845 5.619407 3.029017 3.327192 4.060500 37 H 2.444684 6.689561 8.096049 5.282427 6.154304 38 H 4.431526 8.051451 9.368708 7.234342 8.165402 39 H 6.775467 9.895645 11.082348 9.497828 10.454983 40 H 7.123143 9.273282 8.913379 9.030825 9.981002 41 H 4.918526 7.250695 6.642660 6.581291 7.521457 42 H 5.267522 6.497723 2.223947 3.351866 3.512623 43 H 4.666348 6.967070 3.798581 2.601308 2.690489 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197845 6.630633 6.149573 0.000000 10 N 15.698890 14.237259 13.664996 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830979 15.431862 12 C 1.321300 2.197955 1.339581 7.200877 14.602697 13 C 3.608950 2.433212 1.453655 4.892214 12.323632 14 C 4.483202 2.890356 2.442525 3.774905 11.368316 15 C 4.964647 3.795939 3.315072 3.604326 10.971916 16 C 5.587301 4.289880 4.231860 4.024678 11.128776 17 C 6.168415 5.236123 5.156158 4.838944 11.391408 18 C 6.432270 5.899466 5.522308 5.126692 11.274949 19 C 5.688633 5.399936 4.754822 5.073074 11.463757 20 C 4.802669 4.316097 3.553934 4.522377 11.463256 21 C 5.793027 4.353299 3.768813 2.409291 9.945569 22 C 7.090696 5.402215 5.044679 1.299104 8.870258 23 C 9.187268 7.247391 7.169110 2.303199 7.766203 24 C 9.310104 7.570340 7.251759 1.377652 6.860300 25 C 10.641168 8.983547 8.579165 2.458619 5.385856 26 C 11.817343 10.044931 9.752038 3.743088 4.826390 27 C 13.052273 11.344967 10.983827 4.878465 3.505831 28 C 13.232919 11.694422 11.182818 5.072183 2.591206 29 C 12.202573 10.805760 10.184530 4.219944 3.506286 30 C 10.875454 9.433799 8.845832 2.835792 4.827462 31 C 14.591940 13.098998 12.550731 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589242 16.196315 33 H 2.149183 3.226976 2.128954 7.345730 14.520886 34 H 5.902450 4.280905 4.497681 4.101869 11.203521 35 H 7.464382 6.980975 6.605616 5.585762 11.055483 36 H 6.046559 4.896465 4.044340 2.566719 9.704548 37 H 10.040475 8.017351 8.055465 3.346268 7.734421 38 H 11.857255 9.960684 9.809657 4.102906 5.626907 39 H 13.960182 12.182591 11.890663 5.843230 3.488303 40 H 12.521769 11.278958 10.552428 4.848543 3.489129 41 H 10.100680 8.806568 8.111339 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954264 12.123384 43 H 4.151324 2.778069 2.083239 5.079056 12.379966 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481926 2.538638 0.000000 14 C 4.070896 3.611981 1.516217 0.000000 15 C 4.720517 4.144228 2.695928 1.567984 0.000000 16 C 5.116280 5.057336 3.898180 2.589652 1.478399 17 C 5.834428 5.739492 4.984158 3.819870 2.449524 18 C 6.397225 5.871707 5.300961 4.368273 2.816590 19 C 5.874429 4.961614 4.502956 3.884549 2.437620 20 C 4.942447 3.921779 3.176037 2.672440 1.468761 21 C 5.500303 4.800127 2.594259 1.467373 1.580378 22 C 6.623022 6.177009 3.871083 2.617121 2.687374 23 C 8.502915 8.397734 6.064534 4.789396 4.902352 24 C 8.808774 8.382799 6.024598 4.833291 4.740814 25 C 10.211181 9.655211 7.301357 6.185116 5.972725 26 C 11.292238 10.882432 8.499357 7.339256 7.181440 27 C 12.584900 12.072726 9.697268 8.585148 8.355009 28 C 12.902936 12.175661 9.859256 8.844172 8.507643 29 C 11.977600 11.100283 8.855107 7.920849 7.522654 30 C 10.613671 9.797235 7.528461 6.552869 6.197508 31 C 14.299398 13.510973 11.215708 10.236606 9.863035 32 H 1.080589 3.137188 4.464567 4.892117 5.500404 33 H 3.150956 1.079889 2.879946 4.054624 4.431496 34 H 5.195487 5.483840 4.174844 2.766731 2.218504 35 H 7.453130 6.918800 6.345327 5.377942 3.813678 36 H 5.973243 4.902679 2.750855 2.174934 2.208852 37 H 9.268184 9.315236 7.001966 5.728549 5.882071 38 H 11.217606 11.003680 8.618564 7.404149 7.350116 39 H 13.432603 13.013962 10.621296 9.482140 9.287256 40 H 12.407926 11.373742 9.223763 8.393310 7.924252 41 H 9.942472 8.981394 6.797562 5.919195 5.502498 42 H 4.148706 2.668296 1.085134 2.174779 2.907748 43 H 3.892969 3.180759 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344238 0.000000 18 C 2.411879 1.446141 0.000000 19 C 2.772565 2.378439 1.349006 0.000000 20 C 2.436824 2.723939 2.345387 1.333447 0.000000 21 C 2.638997 3.742991 4.083559 3.662190 2.647697 22 C 3.118522 4.179441 4.711541 4.633938 3.879997 23 C 4.785101 5.670592 6.419866 6.697463 6.157718 24 C 4.862001 5.630197 6.080590 6.236734 5.774412 25 C 6.107240 6.701665 6.966515 7.141318 6.828259 26 C 7.154978 7.721471 8.096280 8.395801 8.118200 27 C 8.359954 8.825176 9.067461 9.361554 9.174521 28 C 8.658045 9.038367 9.058758 9.245217 9.130476 29 C 7.822459 8.191427 8.070399 8.128042 8.011314 30 C 6.521054 6.991081 6.966561 7.000653 6.782317 31 C 10.017515 10.326143 10.263208 10.451490 10.406044 32 H 5.663719 6.312875 7.000939 6.629899 5.798580 33 H 5.513549 6.102978 5.986146 4.899013 3.914097 34 H 1.081342 2.108004 3.394890 3.853741 3.427199 35 H 3.307615 2.181855 1.088657 2.160202 3.324110 36 H 3.477844 4.397163 4.403681 3.725828 2.718625 37 H 5.620931 6.456259 7.292674 7.671445 7.171161 38 H 7.190096 7.817193 8.373504 8.753997 8.426263 39 H 9.207066 9.664489 9.977486 10.338895 10.161280 40 H 8.326517 8.617392 8.319716 8.282299 8.231981 41 H 5.995465 6.454890 6.287464 6.172001 5.937175 42 H 4.304650 5.236400 5.258220 4.251640 2.951454 43 H 4.680550 5.870346 6.284349 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365237 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447338 6.306966 5.211373 4.269112 2.794650 29 C 6.478526 5.512634 4.953627 3.762258 2.420058 30 C 5.120030 4.128586 3.772886 2.484439 1.398628 31 C 8.822947 7.722898 6.621440 5.702782 4.228332 32 H 6.331521 7.342505 9.050891 9.478834 10.911696 33 H 5.010691 6.458487 8.786999 8.609265 9.786039 34 H 2.952388 3.073170 4.322039 4.697055 6.031774 35 H 4.930172 5.374197 6.847941 6.425671 7.132384 36 H 1.084756 2.125568 4.475302 3.907856 4.939756 37 H 4.931712 3.482991 1.079533 2.208829 2.944551 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228584 6.869501 5.064283 4.650165 3.402000 40 H 6.932063 6.144216 5.894671 4.629253 3.402384 41 H 4.457882 3.726132 4.039134 2.673899 2.143534 42 H 2.759947 4.148505 6.475224 6.207031 7.351425 43 H 3.058079 4.073731 6.035758 6.087744 7.361566 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433682 2.452539 3.717616 32 H 11.926156 13.247699 13.643732 12.776351 11.401927 33 H 11.074116 12.194465 12.175066 11.023367 9.775622 34 H 6.937160 8.214133 8.682710 7.986802 6.666653 35 H 8.197551 9.055954 8.980114 8.023896 7.046040 36 H 6.270653 7.329705 7.304782 6.205596 4.916444 37 H 2.911666 4.247242 5.289121 5.314835 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867357 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631891 9.740237 9.747604 8.640806 7.374787 43 H 8.487632 9.693496 9.917332 8.980503 7.666627 31 32 33 34 35 31 C 0.000000 32 H 15.054407 0.000000 33 H 13.461859 4.166399 0.000000 34 H 10.073001 5.610095 6.085661 0.000000 35 H 10.098909 8.023008 6.978775 4.187789 0.000000 36 H 8.618852 6.900893 4.882268 3.961430 5.184876 37 H 6.628396 9.737022 9.759628 5.032263 7.665593 38 H 4.579111 11.772884 11.295698 6.812658 8.525489 39 H 2.673605 14.052534 13.176725 8.981641 9.940932 40 H 2.673769 13.255214 11.196411 8.610073 8.217726 41 H 4.593547 10.782946 8.885397 6.287677 6.416809 42 H 11.050139 5.198662 2.576492 4.789630 6.248936 43 H 11.272774 4.796774 3.545925 4.768901 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634010 2.243057 0.000000 39 H 8.333276 4.693602 2.450813 0.000000 40 H 6.514206 6.336645 4.950915 4.297953 0.000000 41 H 4.097744 4.789948 4.289929 4.949505 2.475368 42 H 2.495266 7.476718 8.882226 10.717152 8.887324 43 H 3.194467 6.906366 8.551363 10.578043 9.394734 41 42 43 41 H 0.000000 42 H 6.536326 0.000000 43 H 7.010330 1.774698 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): 0.3202115 0.0637647 0.0616382 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 2859.4095251645 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000011 0.000003 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 208. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2256 215. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 553. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 3276 2662. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 A.U. after 4 cycles NFock= 4 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 -0.000000987 0.000000100 -0.000000499 2 9 0.000000804 0.000001989 -0.000000407 3 9 0.000001359 -0.000000099 0.000000666 4 8 -0.000000462 -0.000000011 -0.000000154 5 1 -0.000000394 0.000000100 -0.000000240 6 7 0.000000846 -0.000000155 0.000000490 7 7 0.000000094 -0.000000031 0.000000084 8 7 0.000000367 -0.000000468 0.000000355 9 7 -0.000000292 -0.000000212 -0.000000020 10 7 -0.000000664 -0.000000574 -0.000000098 11 6 0.000000365 0.000000063 0.000000122 12 6 0.000000923 -0.000000441 0.000000634 13 6 0.000000312 -0.000000714 0.000000345 14 6 0.000000135 -0.000000217 0.000000055 15 6 0.000000582 0.000000288 0.000000221 16 6 0.000000313 0.000000871 -0.000000243 17 6 0.000000512 0.000001482 -0.000000311 18 6 0.000001344 0.000001229 0.000000165 19 6 0.000001418 0.000000632 0.000000432 20 6 0.000001105 0.000000422 0.000000352 21 6 0.000000066 -0.000000229 0.000000139 22 6 -0.000000314 -0.000000148 -0.000000112 23 6 -0.000001180 0.000000057 -0.000000534 24 6 -0.000000731 -0.000000198 -0.000000314 25 6 -0.000000715 -0.000000256 -0.000000260 26 6 -0.000001195 -0.000000129 -0.000000461 27 6 -0.000001142 -0.000000236 -0.000000516 28 6 -0.000000686 -0.000000366 -0.000000138 29 6 -0.000000238 -0.000000551 0.000000070 30 6 -0.000000231 -0.000000339 0.000000085 31 6 -0.000000647 -0.000000497 -0.000000120 32 1 0.000000188 0.000000311 -0.000000042 33 1 0.000001255 -0.000000640 0.000000834 34 1 -0.000000113 0.000000896 -0.000000403 35 1 0.000001566 0.000001549 0.000000092 36 1 0.000000365 -0.000000542 0.000000393 37 1 -0.000001565 0.000000187 -0.000000813 38 1 -0.000001546 0.000000028 -0.000000748 39 1 -0.000001525 -0.000000136 -0.000000663 40 1 0.000000146 -0.000000643 0.000000328 41 1 0.000000108 -0.000000501 0.000000250 42 1 0.000000606 -0.000000863 0.000000624 43 1 -0.000000153 -0.000001009 0.000000359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001989 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000033 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 106 109 111 116 117 118 124 160 188 DE= -9.55D-12 DEPred=-1.50D-11 R= 6.38D-01 Trust test= 6.38D-01 RLast= 4.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00059 0.00151 0.00230 0.00333 0.00645 Eigenvalues --- 0.01042 0.01308 0.01464 0.01605 0.01744 Eigenvalues --- 0.01834 0.01875 0.01946 0.02011 0.02033 Eigenvalues --- 0.02119 0.02154 0.02169 0.02190 0.02206 Eigenvalues --- 0.02225 0.02234 0.02293 0.02314 0.02410 Eigenvalues --- 0.02458 0.02535 0.02562 0.02682 0.02715 Eigenvalues --- 0.02791 0.03368 0.03660 0.03946 0.05531 Eigenvalues --- 0.05597 0.05763 0.06419 0.06718 0.07070 Eigenvalues --- 0.07334 0.07988 0.09125 0.09815 0.12364 Eigenvalues --- 0.12908 0.13509 0.15009 0.15739 0.15872 Eigenvalues --- 0.15913 0.15946 0.16002 0.16013 0.16095 Eigenvalues --- 0.16369 0.17364 0.18987 0.20462 0.21213 Eigenvalues --- 0.21995 0.22113 0.22613 0.22793 0.23759 Eigenvalues --- 0.23917 0.24220 0.24334 0.24424 0.24987 Eigenvalues --- 0.25111 0.25636 0.25959 0.26327 0.28202 Eigenvalues --- 0.28776 0.29628 0.30314 0.31424 0.31782 Eigenvalues --- 0.32973 0.33694 0.34400 0.34997 0.35027 Eigenvalues --- 0.35159 0.35341 0.35399 0.35441 0.35480 Eigenvalues --- 0.35540 0.35549 0.35686 0.35784 0.35961 Eigenvalues --- 0.36012 0.36144 0.36485 0.40536 0.41832 Eigenvalues --- 0.42768 0.43210 0.44194 0.46122 0.46793 Eigenvalues --- 0.46969 0.47148 0.48295 0.49313 0.50171 Eigenvalues --- 0.50645 0.51037 0.51649 0.53073 0.53889 Eigenvalues --- 0.55215 0.55439 0.57106 0.59750 0.61029 Eigenvalues --- 0.64672 0.66483 1.33398 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-1.85561597D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77162 0.22838 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003413 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 -0.00000 -0.00000 -0.00000 3.29531 R2 3.24083 0.00000 0.00000 0.00000 0.00000 3.24083 R3 2.54102 -0.00000 -0.00000 -0.00000 -0.00000 2.54101 R4 2.55794 0.00000 -0.00000 -0.00000 -0.00000 2.55794 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60610 -0.00000 0.00000 0.00000 0.00000 2.60610 R7 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R8 2.49689 0.00000 -0.00000 -0.00000 -0.00000 2.49689 R9 2.56053 -0.00000 -0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53144 -0.00000 0.00000 -0.00000 -0.00000 2.53144 R12 2.74701 -0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 0.00000 -0.00000 -0.00000 -0.00000 2.45495 R14 2.60338 0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 -0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05061 -0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06492 -0.00000 -0.00000 -0.00000 -0.00000 2.06492 R21 2.96306 0.00000 -0.00000 -0.00000 -0.00000 2.96306 R22 2.77293 0.00000 0.00000 0.00000 0.00000 2.77293 R23 2.79377 0.00000 0.00000 0.00000 0.00000 2.79377 R24 2.77556 0.00000 0.00000 0.00000 0.00000 2.77556 R25 2.98648 -0.00000 -0.00000 -0.00000 -0.00000 2.98648 R26 2.54024 0.00000 0.00000 0.00000 0.00000 2.54024 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73281 -0.00000 0.00000 0.00000 0.00000 2.73281 R29 2.54925 -0.00000 -0.00000 -0.00000 -0.00000 2.54925 R30 2.05726 -0.00000 -0.00000 -0.00000 -0.00000 2.05726 R31 2.51985 -0.00000 -0.00000 -0.00000 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1.79678 0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79616 0.00000 0.00000 0.00000 0.00000 1.79616 A5 1.90786 -0.00000 -0.00000 -0.00000 -0.00000 1.90786 A6 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28028 -0.00000 -0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 -0.00000 -0.00000 -0.00000 -0.00000 1.95486 A9 1.99789 -0.00000 -0.00000 -0.00000 -0.00000 1.99789 A10 2.15941 0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12589 0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 -0.00000 -0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 -0.00000 -0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93105 -0.00000 -0.00000 -0.00000 -0.00000 1.93105 A16 1.88965 0.00000 -0.00000 -0.00000 -0.00000 1.88965 A17 1.90190 0.00000 0.00000 0.00000 0.00000 1.90190 A18 1.96151 0.00000 0.00000 0.00000 0.00000 1.96151 A19 1.87389 -0.00000 -0.00000 -0.00000 -0.00000 1.87389 A20 1.90506 -0.00000 0.00000 -0.00000 -0.00000 1.90506 A21 1.97114 -0.00000 -0.00000 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-2.52081 -0.00000 0.00000 0.00001 0.00001 -2.52081 D56 0.49078 0.00000 0.00000 0.00000 0.00000 0.49079 D57 1.19138 0.00000 0.00000 0.00001 0.00001 1.19139 D58 -2.08021 0.00000 0.00000 0.00001 0.00001 -2.08021 D59 -0.21488 0.00000 0.00000 0.00000 0.00000 -0.21487 D60 -2.56671 0.00000 0.00000 0.00000 0.00000 -2.56671 D61 2.31336 -0.00000 -0.00000 -0.00000 -0.00000 2.31336 D62 -0.03848 0.00000 0.00000 -0.00000 -0.00000 -0.03848 D63 3.13313 0.00000 0.00000 0.00000 0.00000 3.13313 D64 -0.20400 -0.00000 0.00000 0.00000 0.00000 -0.20400 D65 -0.02304 -0.00000 -0.00000 -0.00000 -0.00000 -0.02304 D66 2.92301 -0.00000 -0.00000 -0.00000 -0.00000 2.92300 D67 -2.84901 0.00000 0.00000 0.00000 0.00000 -2.84900 D68 0.46869 -0.00000 0.00000 0.00000 0.00000 0.46869 D69 0.48420 0.00000 0.00000 0.00000 0.00000 0.48420 D70 -2.48129 0.00000 0.00000 0.00000 0.00000 -2.48129 D71 -0.25702 -0.00000 -0.00000 -0.00000 -0.00000 -0.25703 D72 2.69608 -0.00000 -0.00000 -0.00000 -0.00000 2.69608 D73 2.76701 0.00000 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0.00000 0.00010 D92 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D93 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D94 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D95 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D96 -3.14151 0.00000 -0.00000 0.00000 -0.00000 -3.14151 D97 -0.00023 0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14120 0.00000 -0.00000 0.00000 0.00000 3.14121 D100 -0.00026 0.00000 -0.00000 0.00000 0.00000 -0.00026 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14158 0.00000 -0.00000 0.00000 0.00000 3.14158 D104 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-8.420500D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733048 5.276193 7.319084 2 9 0 -1.124213 7.878449 3.771869 3 9 0 3.834166 9.718464 3.960916 4 8 0 3.139141 5.677419 4.877600 5 1 0 3.376309 5.429707 3.957926 6 7 0 5.318581 7.406527 0.969523 7 7 0 4.495062 6.001974 2.519017 8 7 0 4.997046 7.113090 3.110107 9 7 0 2.016987 7.547533 8.471806 10 7 0 -0.448218 9.374208 15.437675 11 6 0 4.708215 6.228173 1.237112 12 6 0 5.478247 7.936420 2.169337 13 6 0 4.934070 7.260071 4.554941 14 6 0 3.530441 6.987294 5.059254 15 6 0 2.380830 8.044515 4.920510 16 6 0 1.044601 7.520282 4.566482 17 6 0 0.090868 8.347852 4.105506 18 6 0 0.283485 9.778382 4.193859 19 6 0 1.558958 10.217540 4.182627 20 6 0 2.589620 9.395875 4.384326 21 6 0 3.039616 7.615139 6.291361 22 6 0 2.290519 6.927896 7.363248 23 6 0 1.090053 5.482115 8.895562 24 6 0 1.333225 6.743659 9.357347 25 6 0 0.942611 7.293537 10.668625 26 6 0 0.246667 6.522421 11.606423 27 6 0 -0.113172 7.052116 12.832586 28 6 0 0.221064 8.374187 13.142817 29 6 0 0.916027 9.154789 12.215140 30 6 0 1.270738 8.614337 10.991084 31 6 0 -0.149341 8.927546 14.412478 32 1 0 4.413346 5.519030 0.476953 33 1 0 5.925090 8.892304 2.399069 34 1 0 0.837688 6.466698 4.694743 35 1 0 -0.579302 10.398616 4.430672 36 1 0 3.646680 8.420296 6.691227 37 1 0 0.580476 4.667268 9.387240 38 1 0 -0.020196 5.496161 11.383094 39 1 0 -0.652097 6.446656 13.551904 40 1 0 1.174901 10.179372 12.455861 41 1 0 1.808995 9.212620 10.267081 42 1 0 5.278753 8.256684 4.810820 43 1 0 5.595416 6.522584 5.016188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245800 0.000000 3 F 5.951954 5.292156 0.000000 4 O 2.845861 4.923755 4.201596 0.000000 5 H 3.744497 5.126954 4.313128 0.981535 0.000000 6 N 7.596795 7.041694 4.061646 4.797170 4.075634 7 N 5.585350 6.055333 4.040810 2.739850 1.910382 8 N 5.634124 6.204314 2.977270 2.938876 2.485832 9 N 2.562884 5.662690 5.325713 4.204149 5.167984 10 N 9.352174 11.780717 12.254523 11.749492 12.726772 11 C 6.837271 6.570055 4.512782 4.002309 3.132787 12 C 6.900958 6.794406 3.014704 4.231925 3.728378 13 C 4.671489 6.139902 2.757961 2.414678 2.476546 14 C 3.356385 4.910939 2.959372 1.379089 1.913833 15 C 3.719729 3.692192 2.415598 2.485964 2.958845 16 C 3.617557 2.337402 3.602831 2.807140 3.190252 17 C 4.739086 1.344647 3.988955 4.125446 4.396757 18 C 5.669036 2.401965 3.558818 5.043825 5.341554 19 C 5.855304 3.583221 2.339830 4.857228 5.126070 20 C 5.130136 4.058354 1.353601 3.791069 4.065856 21 C 2.869495 4.873874 3.238250 2.400704 3.214715 22 C 1.743802 5.045984 4.663259 2.909003 3.875530 23 C 1.714972 6.074341 7.058863 4.514523 5.441504 24 C 2.543192 6.206796 6.650236 4.946345 5.920676 25 C 3.989221 7.223512 7.696410 6.400980 7.377684 26 C 4.705708 8.068356 9.029874 7.372753 8.335958 27 C 6.079567 9.154323 10.069629 8.703398 9.673070 28 C 6.767535 9.479989 9.958359 9.170689 10.148289 29 C 6.299396 8.779547 8.772997 8.418659 9.386736 30 C 4.984026 7.641621 7.563962 7.034991 8.002537 31 C 8.197073 10.736552 11.212896 10.596761 11.574228 32 H 7.352396 6.862062 5.487139 4.584144 3.633262 33 H 7.406485 7.252941 2.737493 4.923425 4.573390 34 H 3.017638 2.587237 4.482339 2.439894 2.839515 35 H 6.318949 2.661238 4.490210 6.026298 6.368705 36 H 3.733842 5.619401 3.029025 3.327192 4.060499 37 H 2.444684 6.689548 8.096053 5.282426 6.154303 38 H 4.431526 8.051391 9.368707 7.234342 8.165401 39 H 6.775467 9.895555 11.082344 9.497829 10.454983 40 H 7.123143 9.273181 8.913373 9.030828 9.981002 41 H 4.918526 7.250620 6.642658 6.581293 7.521458 42 H 5.267517 6.497727 2.223954 3.351866 3.512623 43 H 4.666337 6.967074 3.798585 2.601307 2.690490 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184397 1.354974 0.000000 9 N 8.197845 6.630635 6.149578 0.000000 10 N 15.698890 14.237265 13.665009 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830979 15.431861 12 C 1.321300 2.197955 1.339581 7.200881 14.602706 13 C 3.608950 2.433213 1.453655 4.892223 12.323656 14 C 4.483202 2.890356 2.442525 3.774907 11.368320 15 C 4.964646 3.795935 3.315071 3.604314 10.971889 16 C 5.587304 4.289878 4.231862 4.024654 11.128719 17 C 6.168424 5.236126 5.156164 4.838908 11.391316 18 C 6.432280 5.899469 5.522314 5.126651 11.274845 19 C 5.688637 5.399935 4.754824 5.073045 11.463685 20 C 4.802668 4.316092 3.553933 4.522363 11.463221 21 C 5.793027 4.353298 3.768814 2.409291 9.945570 22 C 7.090696 5.402215 5.044680 1.299104 8.870258 23 C 9.187269 7.247391 7.169111 2.303199 7.766203 24 C 9.310104 7.570341 7.251762 1.377652 6.860300 25 C 10.641168 8.983549 8.579171 2.458619 5.385855 26 C 11.817344 10.044934 9.752045 3.743088 4.826390 27 C 13.052273 11.344970 10.983835 4.878465 3.505831 28 C 13.232919 11.694426 11.182828 5.072183 2.591206 29 C 12.202574 10.805764 10.184540 4.219945 3.506286 30 C 10.875455 9.433802 8.845841 2.835792 4.827462 31 C 14.591940 13.099003 12.550742 6.472171 1.157524 32 H 2.150516 2.099985 3.132928 8.589240 16.196308 33 H 2.149183 3.226976 2.128954 7.345735 14.520900 34 H 5.902452 4.280904 4.497682 4.101848 11.203470 35 H 7.464394 6.980978 6.605621 5.585711 11.055348 36 H 6.046559 4.896465 4.044341 2.566725 9.704560 37 H 10.040475 8.017351 8.055466 3.346268 7.734420 38 H 11.857255 9.960686 9.809662 4.102906 5.626907 39 H 13.960182 12.182594 11.890672 5.843230 3.488303 40 H 12.521770 11.278962 10.552440 4.848544 3.489129 41 H 10.100680 8.806571 8.111347 2.457394 5.644127 42 H 3.934453 3.309116 2.068717 4.954274 12.123411 43 H 4.151324 2.778071 2.083240 5.079072 12.380010 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070895 3.611982 1.516217 0.000000 15 C 4.720513 4.144229 2.695928 1.567983 0.000000 16 C 5.116280 5.057341 3.898181 2.589653 1.478400 17 C 5.834433 5.739502 4.984161 3.819871 2.449525 18 C 6.397232 5.871718 5.300963 4.368272 2.816589 19 C 5.874430 4.961620 4.502957 3.884547 2.437619 20 C 4.942443 3.921780 3.176038 2.672440 1.468762 21 C 5.500303 4.800128 2.594260 1.467374 1.580378 22 C 6.623022 6.177010 3.871085 2.617122 2.687371 23 C 8.502915 8.397736 6.064536 4.789396 4.902350 24 C 8.808774 8.382802 6.024606 4.833293 4.740804 25 C 10.211181 9.655216 7.301370 6.185118 5.972710 26 C 11.292237 10.882437 8.499370 7.339258 7.181424 27 C 12.584899 12.072732 9.697284 8.585151 8.354990 28 C 12.902935 12.175668 9.859275 8.844176 8.507620 29 C 11.977599 11.100290 8.855127 7.920852 7.522631 30 C 10.613670 9.797241 7.528478 6.552872 6.197488 31 C 14.299397 13.510981 11.215730 10.236610 9.863010 32 H 1.080589 3.137188 4.464567 4.892116 5.500399 33 H 3.150956 1.079889 2.879946 4.054626 4.431500 34 H 5.195487 5.483844 4.174845 2.766732 2.218504 35 H 7.453138 6.918812 6.345328 5.377939 3.813675 36 H 5.973243 4.902679 2.750857 2.174935 2.208851 37 H 9.268185 9.315237 7.001966 5.728550 5.882070 38 H 11.217605 11.003684 8.618574 7.404151 7.350103 39 H 13.432602 13.013968 10.621312 9.482143 9.287237 40 H 12.407925 11.373751 9.223785 8.393314 7.924228 41 H 9.942471 8.981400 6.797579 5.919198 5.502479 42 H 4.148706 2.668296 1.085134 2.174779 2.907749 43 H 3.892971 3.180758 1.092710 2.117057 3.557947 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446141 0.000000 19 C 2.772564 2.378438 1.349006 0.000000 20 C 2.436825 2.723940 2.345388 1.333446 0.000000 21 C 2.638995 3.742987 4.083552 3.662185 2.647697 22 C 3.118515 4.179429 4.711527 4.633928 3.879995 23 C 4.785094 5.670579 6.419850 6.697453 6.157716 24 C 4.861979 5.630162 6.080551 6.236708 5.774401 25 C 6.107206 6.701610 6.966455 7.141278 6.828241 26 C 7.154943 7.721415 8.096218 8.395759 8.118180 27 C 8.359911 8.825107 9.067385 9.361503 9.174497 28 C 8.657996 9.038288 9.058670 9.245157 9.130447 29 C 7.822411 8.191349 8.070311 8.127981 8.011284 30 C 6.521013 6.991015 6.966486 7.000601 6.782293 31 C 10.017462 10.326056 10.263111 10.451423 10.406011 32 H 5.663717 6.312879 7.000944 6.629898 5.798575 33 H 5.513556 6.102990 5.986160 4.899024 3.914102 34 H 1.081342 2.108004 3.394889 3.853739 3.427200 35 H 3.307615 2.181856 1.088657 2.160202 3.324110 36 H 3.477842 4.397158 4.403671 3.725821 2.718625 37 H 5.620927 6.456248 7.292661 7.671437 7.171160 38 H 7.190067 7.817146 8.373454 8.753963 8.426248 39 H 9.207023 9.664419 9.977411 10.338844 10.161255 40 H 8.326466 8.617309 8.319620 8.282231 8.231948 41 H 5.995426 6.454827 6.287391 6.171950 5.937150 42 H 4.304653 5.236404 5.258223 4.251642 2.951456 43 H 4.680551 5.870348 6.284350 5.535388 4.205932 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365237 0.000000 25 C 4.864288 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405997 3.776838 2.419854 28 C 7.447338 6.306966 5.211372 4.269111 2.794650 29 C 6.478527 5.512634 4.953627 3.762258 2.420057 30 C 5.120031 4.128586 3.772887 2.484439 1.398629 31 C 8.822948 7.722898 6.621439 5.702782 4.228332 32 H 6.331520 7.342504 9.050890 9.478832 10.911693 33 H 5.010693 6.458489 8.787002 8.609270 9.786047 34 H 2.952387 3.073165 4.322033 4.697035 6.031743 35 H 4.930161 5.374177 6.847918 6.425621 7.132307 36 H 1.084756 2.125569 4.475303 3.907861 4.939764 37 H 4.931712 3.482992 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228584 6.869501 5.064282 4.650165 3.402000 40 H 6.932064 6.144217 5.894671 4.629253 3.402384 41 H 4.457883 3.726133 4.039134 2.673900 2.143534 42 H 2.759948 4.148507 6.475226 6.207039 7.351439 43 H 3.058080 4.073735 6.035761 6.087758 7.361589 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716906 2.452469 1.433682 2.452538 3.717616 32 H 11.926152 13.247694 13.643726 12.776346 11.401923 33 H 11.074124 12.194474 12.175077 11.023378 9.775632 34 H 6.937127 8.214094 8.682666 7.986760 6.666617 35 H 8.197471 9.055855 8.979999 8.023781 7.045942 36 H 6.270660 7.329714 7.304792 6.205607 4.916454 37 H 2.911666 4.247241 5.289120 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403055 2.154160 1.083851 2.145714 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631905 9.740255 9.747625 8.640829 7.374805 43 H 8.487657 9.693527 9.917368 8.980540 7.666658 31 32 33 34 35 31 C 0.000000 32 H 15.054400 0.000000 33 H 13.461871 4.166399 0.000000 34 H 10.072953 5.610094 6.085667 0.000000 35 H 10.098781 8.023016 6.978789 4.187788 0.000000 36 H 8.618863 6.900893 4.882271 3.961430 5.184861 37 H 6.628395 9.737022 9.759630 5.032260 7.665573 38 H 4.579111 11.772880 11.295704 6.812631 8.525423 39 H 2.673605 14.052528 13.176734 8.981602 9.940834 40 H 2.673769 13.255208 11.196424 8.610029 8.217600 41 H 4.593547 10.782942 8.885406 6.287644 6.416714 42 H 11.050163 5.198661 2.576492 4.789632 6.248936 43 H 11.272814 4.796776 3.545924 4.768902 7.313932 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634015 2.243056 0.000000 39 H 8.333285 4.693601 2.450812 0.000000 40 H 6.514219 6.336645 4.950915 4.297953 0.000000 41 H 4.097754 4.789948 4.289929 4.949505 2.475368 42 H 2.495268 7.476719 8.882237 10.717170 8.887349 43 H 3.194470 6.906368 8.551382 10.578073 9.394774 41 42 43 41 H 0.000000 42 H 6.536345 0.000000 43 H 7.010360 1.774698 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): 0.3202132 0.0637649 0.0616383 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 2859.4107065380 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000037 -0.000020 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1768. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 735 587. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1768. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2333 1819. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000001116 0.000000049 -0.000000573 2 9 0.000000455 0.000001843 -0.000000565 3 9 0.000001390 -0.000000080 0.000000688 4 8 -0.000000349 0.000000065 -0.000000362 5 1 -0.000000391 -0.000000045 -0.000000168 6 7 0.000001002 -0.000000127 0.000000438 7 7 0.000000016 -0.000000207 0.000000060 8 7 0.000000422 -0.000000397 0.000000463 9 7 -0.000000166 -0.000000334 0.000000049 10 7 -0.000000442 -0.000000740 -0.000000324 11 6 0.000000412 0.000000072 0.000000269 12 6 0.000000822 -0.000000411 0.000000397 13 6 0.000000124 -0.000000543 0.000000390 14 6 -0.000000187 -0.000000421 0.000000234 15 6 0.000000535 0.000000508 0.000000046 16 6 0.000000297 0.000000926 -0.000000089 17 6 0.000001033 0.000001201 -0.000000033 18 6 0.000001359 0.000001351 -0.000000075 19 6 0.000001543 0.000000930 0.000000380 20 6 0.000000992 0.000000066 0.000000585 21 6 0.000000216 -0.000000140 0.000000066 22 6 -0.000000415 -0.000000136 -0.000000038 23 6 -0.000001078 0.000000118 -0.000000634 24 6 -0.000000796 -0.000000001 -0.000000278 25 6 -0.000000740 -0.000000162 -0.000000251 26 6 -0.000001117 -0.000000057 -0.000000693 27 6 -0.000001188 -0.000000374 -0.000000426 28 6 -0.000000600 -0.000000507 -0.000000278 29 6 -0.000000094 -0.000000353 -0.000000009 30 6 -0.000000290 -0.000000647 -0.000000057 31 6 -0.000000953 -0.000000204 0.000000480 32 1 0.000000233 0.000000320 -0.000000020 33 1 0.000001215 -0.000000646 0.000000890 34 1 -0.000000080 0.000000994 -0.000000457 35 1 0.000001480 0.000001590 0.000000032 36 1 0.000000352 -0.000000561 0.000000450 37 1 -0.000001575 0.000000149 -0.000000814 38 1 -0.000001587 0.000000046 -0.000000744 39 1 -0.000001513 -0.000000118 -0.000000619 40 1 0.000000161 -0.000000662 0.000000385 41 1 0.000000092 -0.000000488 0.000000241 42 1 0.000000606 -0.000000802 0.000000628 43 1 -0.000000078 -0.000001062 0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001843 RMS 0.000000662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000488 RMS 0.000000124 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 106 107 109 111 116 117 118 124 160 170 189 DE= -1.59D-11 DEPred=-8.42D-12 R= 1.89D+00 Trust test= 1.89D+00 RLast= 7.02D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00048 0.00234 0.00308 0.00428 0.00802 Eigenvalues --- 0.00941 0.01369 0.01471 0.01662 0.01838 Eigenvalues --- 0.01875 0.01929 0.01997 0.02023 0.02075 Eigenvalues --- 0.02115 0.02165 0.02169 0.02179 0.02206 Eigenvalues --- 0.02228 0.02233 0.02281 0.02309 0.02411 Eigenvalues --- 0.02452 0.02475 0.02581 0.02714 0.02795 Eigenvalues --- 0.03165 0.03482 0.03671 0.04012 0.05025 Eigenvalues --- 0.05606 0.05615 0.06047 0.06727 0.06981 Eigenvalues --- 0.07299 0.07760 0.09148 0.09699 0.12307 Eigenvalues --- 0.12984 0.14039 0.15074 0.15719 0.15857 Eigenvalues --- 0.15905 0.15946 0.16002 0.16013 0.16078 Eigenvalues --- 0.16386 0.17400 0.19296 0.20400 0.21057 Eigenvalues --- 0.22002 0.22212 0.22635 0.22689 0.23674 Eigenvalues --- 0.23822 0.24197 0.24279 0.24399 0.24893 Eigenvalues --- 0.24993 0.25446 0.25779 0.26407 0.28118 Eigenvalues --- 0.28831 0.29611 0.30095 0.31431 0.31735 Eigenvalues --- 0.32648 0.33341 0.34348 0.34982 0.35011 Eigenvalues --- 0.35174 0.35311 0.35361 0.35422 0.35480 Eigenvalues --- 0.35527 0.35560 0.35640 0.35755 0.35974 Eigenvalues --- 0.36008 0.36146 0.36346 0.40690 0.41895 Eigenvalues --- 0.42765 0.43206 0.44272 0.46121 0.46368 Eigenvalues --- 0.46933 0.47024 0.48273 0.49357 0.50292 Eigenvalues --- 0.50628 0.50946 0.51545 0.52979 0.53859 Eigenvalues --- 0.55372 0.56034 0.56992 0.59795 0.60890 Eigenvalues --- 0.64615 0.66623 1.23513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-3.33167155D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.83486656D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006076 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.24083 -0.00000 0.00000 -0.00000 -0.00000 3.24083 R3 2.54101 0.00000 0.00000 0.00000 0.00000 2.54102 R4 2.55794 0.00000 0.00000 0.00000 0.00000 2.55794 R5 1.85483 -0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60610 0.00000 0.00000 -0.00000 -0.00000 2.60610 R7 2.55824 0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49689 -0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 -0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53144 0.00000 0.00000 0.00000 0.00000 2.53144 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60338 -0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 -0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 0.00000 0.00000 -0.00000 -0.00000 2.05061 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96306 -0.00000 0.00000 0.00000 0.00000 2.96306 R22 2.77293 -0.00000 0.00000 -0.00000 -0.00000 2.77293 R23 2.79377 -0.00000 0.00000 -0.00000 -0.00000 2.79377 R24 2.77556 -0.00000 0.00000 -0.00000 -0.00000 2.77556 R25 2.98648 0.00000 0.00000 0.00000 0.00000 2.98648 R26 2.54024 -0.00000 0.00000 -0.00000 -0.00000 2.54024 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73281 0.00000 0.00000 -0.00000 -0.00000 2.73281 R29 2.54925 0.00000 0.00000 0.00000 0.00000 2.54925 R30 2.05726 0.00000 0.00000 0.00000 0.00000 2.05726 R31 2.51985 0.00000 0.00000 0.00000 0.00000 2.51985 R32 2.79168 0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 -0.00000 0.00000 0.00000 0.00000 2.04781 R41 2.64280 0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70927 0.00000 0.00000 0.00000 0.00000 2.70927 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 -0.00000 0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 -0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79616 -0.00000 0.00000 -0.00000 -0.00000 1.79616 A5 1.90786 -0.00000 0.00000 0.00000 0.00000 1.90786 A6 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 -0.00000 0.00000 0.00000 0.00000 1.95486 A9 1.99789 0.00000 0.00000 0.00000 0.00000 1.99789 A10 2.15941 -0.00000 0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 -0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92604 0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93105 0.00000 0.00000 -0.00000 -0.00000 1.93105 A16 1.88965 -0.00000 0.00000 0.00000 0.00000 1.88965 A17 1.90190 -0.00000 0.00000 -0.00000 -0.00000 1.90190 A18 1.96151 -0.00000 0.00000 -0.00000 -0.00000 1.96151 A19 1.87389 0.00000 0.00000 0.00000 0.00000 1.87389 A20 1.90506 0.00000 0.00000 0.00000 0.00000 1.90506 A21 1.97114 0.00000 0.00000 0.00000 0.00000 1.97114 A22 2.00505 0.00000 0.00000 -0.00000 -0.00000 2.00505 A23 2.00654 0.00000 0.00000 0.00000 0.00000 2.00655 A24 2.12704 -0.00000 0.00000 0.00000 0.00000 2.12704 A25 2.10826 -0.00000 0.00000 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A44 2.18929 0.00000 0.00000 -0.00000 -0.00000 2.18929 A45 2.02630 0.00000 0.00000 -0.00000 -0.00000 2.02630 A46 2.14646 0.00000 0.00000 0.00001 0.00001 2.14647 A47 1.92983 -0.00000 0.00000 -0.00000 -0.00000 1.92983 A48 1.94079 -0.00000 0.00000 -0.00000 -0.00000 1.94078 A49 1.98896 0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19489 -0.00000 0.00000 0.00000 0.00000 2.19489 A51 2.09905 -0.00000 0.00000 -0.00000 -0.00000 2.09905 A52 1.93382 0.00000 0.00000 0.00000 0.00000 1.93382 A53 2.10020 -0.00000 0.00000 -0.00000 -0.00000 2.10020 A54 2.24914 -0.00000 0.00000 0.00000 0.00000 2.24914 A55 1.99344 -0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 0.00000 0.00000 -0.00000 -0.00000 2.07771 A57 2.21203 0.00000 0.00000 0.00000 0.00000 2.21203 A58 2.12019 0.00000 0.00000 0.00000 0.00000 2.12019 A59 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 0.00000 0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 0.00000 0.00000 0.00000 0.00000 2.10874 A62 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A63 2.07288 -0.00000 0.00000 -0.00000 -0.00000 2.07288 A64 2.09030 -0.00000 0.00000 0.00000 0.00000 2.09030 A65 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A66 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A67 2.09399 -0.00000 0.00000 -0.00000 -0.00000 2.09399 A68 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A70 2.09018 -0.00000 0.00000 0.00000 0.00000 2.09018 A71 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A72 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07645 -0.00000 0.00000 -0.00000 -0.00000 2.07645 A75 2.09791 -0.00000 0.00000 0.00000 0.00000 2.09791 A76 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00920 -0.00000 0.00000 0.00000 0.00000 0.00921 D2 3.12518 -0.00000 0.00000 0.00000 0.00000 3.12518 D3 -0.00784 -0.00000 0.00000 -0.00000 -0.00000 -0.00784 D4 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D5 -0.81324 0.00000 0.00000 0.00000 0.00000 -0.81324 D6 1.73356 -0.00000 0.00000 0.00000 0.00000 1.73356 D7 2.95455 0.00000 0.00000 0.00000 0.00000 2.95455 D8 -0.00820 -0.00000 0.00000 0.00000 0.00000 -0.00820 D9 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D10 0.00769 0.00000 0.00000 -0.00000 -0.00000 0.00769 D11 -3.13187 -0.00000 0.00000 0.00000 0.00000 -3.13187 D12 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D13 3.12650 0.00000 0.00000 0.00000 0.00000 3.12650 D14 0.00525 -0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D17 3.13459 -0.00000 0.00000 -0.00000 -0.00000 3.13459 D18 -3.12954 -0.00000 0.00000 -0.00000 -0.00000 -3.12954 D19 0.01011 -0.00000 0.00000 -0.00000 -0.00000 0.01011 D20 -0.87100 -0.00000 0.00000 -0.00001 -0.00001 -0.87101 D21 -3.02768 -0.00000 0.00000 -0.00001 -0.00001 -3.02768 D22 1.18541 -0.00000 0.00000 -0.00001 -0.00001 1.18541 D23 2.25193 -0.00000 0.00000 -0.00001 -0.00001 2.25193 D24 0.09526 -0.00000 0.00000 -0.00001 -0.00001 0.09526 D25 -1.97484 0.00000 0.00000 -0.00001 -0.00001 -1.97484 D26 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D27 -3.12539 0.00000 0.00000 0.00000 0.00000 -3.12539 D28 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D29 -3.14059 -0.00000 0.00000 -0.00001 -0.00001 -3.14060 D30 1.14999 -0.00000 0.00000 0.00000 0.00000 1.14999 D31 -1.34989 -0.00000 0.00000 0.00000 0.00000 -1.34989 D32 -2.65845 -0.00000 0.00000 0.00000 0.00000 -2.65845 D33 -3.01855 0.00000 0.00000 0.00000 0.00000 -3.01855 D34 0.76476 -0.00000 0.00000 0.00000 0.00000 0.76476 D35 -0.54380 -0.00000 0.00000 0.00000 0.00000 -0.54380 D36 -0.92350 -0.00000 0.00000 0.00000 0.00000 -0.92349 D37 2.85981 -0.00000 0.00000 0.00000 0.00000 2.85981 D38 1.55126 -0.00000 0.00000 0.00000 0.00000 1.55126 D39 -0.03816 -0.00000 0.00000 -0.00001 -0.00001 -0.03816 D40 -2.56369 0.00000 0.00000 -0.00000 -0.00000 -2.56369 D41 2.45035 0.00000 0.00000 -0.00001 -0.00001 2.45035 D42 -0.07518 0.00000 0.00000 -0.00000 -0.00000 -0.07518 D43 0.10050 0.00000 0.00000 0.00001 0.00001 0.10051 D44 2.67380 -0.00000 0.00000 0.00000 0.00000 2.67380 D45 -2.36171 0.00000 0.00000 0.00001 0.00001 -2.36170 D46 0.21158 -0.00000 0.00000 0.00000 0.00000 0.21158 D47 -2.85276 0.00000 0.00000 0.00001 0.00001 -2.85275 D48 0.30327 0.00000 0.00000 0.00001 0.00001 0.30328 D49 -0.25742 0.00000 0.00000 0.00001 0.00001 -0.25741 D50 2.89862 -0.00000 0.00000 0.00000 0.00000 2.89862 D51 2.32167 0.00000 0.00000 0.00001 0.00001 2.32168 D52 -0.80548 0.00000 0.00000 0.00001 0.00001 -0.80547 D53 0.03072 -0.00000 0.00000 -0.00002 -0.00002 0.03070 D54 3.04231 -0.00000 0.00000 -0.00001 -0.00001 3.04229 D55 -2.52081 0.00000 0.00000 -0.00001 -0.00001 -2.52082 D56 0.49079 -0.00000 0.00000 -0.00001 -0.00001 0.49078 D57 1.19139 -0.00000 0.00000 -0.00002 -0.00002 1.19137 D58 -2.08021 -0.00000 0.00000 -0.00002 -0.00002 -2.08022 D59 -0.21487 -0.00000 0.00000 -0.00001 -0.00001 -0.21488 D60 -2.56671 -0.00000 0.00000 -0.00001 -0.00001 -2.56671 D61 2.31336 0.00000 0.00000 0.00000 0.00000 2.31336 D62 -0.03848 -0.00000 0.00000 0.00000 0.00000 -0.03848 D63 3.13313 -0.00000 0.00000 -0.00000 -0.00000 3.13313 D64 -0.20400 -0.00000 0.00000 -0.00000 -0.00000 -0.20401 D65 -0.02304 0.00000 0.00000 0.00000 0.00000 -0.02304 D66 2.92300 0.00000 0.00000 0.00000 0.00000 2.92301 D67 -2.84900 -0.00000 0.00000 -0.00000 -0.00000 -2.84901 D68 0.46869 0.00000 0.00000 -0.00001 -0.00001 0.46868 D69 0.48420 -0.00000 0.00000 -0.00000 -0.00000 0.48420 D70 -2.48129 -0.00000 0.00000 -0.00001 -0.00001 -2.48129 D71 -0.25703 0.00000 0.00000 0.00000 0.00000 -0.25702 D72 2.69608 0.00000 0.00000 0.00001 0.00001 2.69608 D73 2.76701 -0.00000 0.00000 0.00000 0.00000 2.76701 D74 -0.24008 -0.00000 0.00000 0.00000 0.00000 -0.24008 D75 -0.09111 -0.00000 0.00000 -0.00005 -0.00005 -0.09116 D76 3.02339 -0.00000 0.00000 -0.00005 -0.00005 3.02333 D77 1.24788 -0.00000 0.00000 -0.00004 -0.00004 1.24783 D78 -1.92082 -0.00000 0.00000 -0.00005 -0.00005 -1.92087 D79 -2.68771 -0.00000 0.00000 -0.00004 -0.00004 -2.68776 D80 0.42678 -0.00000 0.00000 -0.00004 -0.00004 0.42673 D81 0.00534 0.00000 0.00000 0.00000 0.00000 0.00534 D82 -3.13558 0.00000 0.00000 0.00001 0.00001 -3.13557 D83 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D84 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D85 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D86 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 D87 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00106 D88 3.14053 -0.00000 0.00000 -0.00001 -0.00001 3.14052 D89 -3.14150 -0.00000 0.00000 -0.00001 -0.00001 -3.14151 D90 0.00025 -0.00000 0.00000 -0.00001 -0.00001 0.00025 D91 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D92 -3.14133 0.00000 0.00000 -0.00000 -0.00000 -3.14133 D93 -3.14144 0.00000 0.00000 0.00001 0.00001 -3.14144 D94 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D100 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D104 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D105 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000289 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-6.657334D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732955 5.276227 7.319057 2 9 0 -1.124206 7.878403 3.771744 3 9 0 3.834149 9.718475 3.960926 4 8 0 3.139133 5.677428 4.877611 5 1 0 3.376323 5.429708 3.957944 6 7 0 5.318633 7.406524 0.969563 7 7 0 4.495104 6.001973 2.519052 8 7 0 4.997060 7.113100 3.110143 9 7 0 2.016952 7.547546 8.471805 10 7 0 -0.448075 9.374164 15.437750 11 6 0 4.708278 6.228163 1.237150 12 6 0 5.478269 7.936429 2.169375 13 6 0 4.934056 7.260092 4.554974 14 6 0 3.530419 6.987307 5.059262 15 6 0 2.380800 8.044518 4.920486 16 6 0 1.044586 7.520268 4.566428 17 6 0 0.090861 8.347823 4.105411 18 6 0 0.283460 9.778355 4.193748 19 6 0 1.558928 10.217529 4.182552 20 6 0 2.589591 9.395875 4.384296 21 6 0 3.039565 7.615159 6.291353 22 6 0 2.290461 6.927918 7.363237 23 6 0 1.089975 5.482144 8.895541 24 6 0 1.333181 6.743676 9.357341 25 6 0 0.942599 7.293542 10.668633 26 6 0 0.246652 6.522429 11.606431 27 6 0 -0.113149 7.052111 12.832611 28 6 0 0.221127 8.374168 13.142859 29 6 0 0.916093 9.154768 12.215182 30 6 0 1.270766 8.614329 10.991109 31 6 0 -0.149236 8.927512 14.412539 32 1 0 4.413434 5.519010 0.476991 33 1 0 5.925092 8.892322 2.399108 34 1 0 0.837679 6.466685 4.694697 35 1 0 -0.579343 10.398584 4.430519 36 1 0 3.646614 8.420325 6.691223 37 1 0 0.580385 4.667301 9.387214 38 1 0 -0.020242 5.496179 11.383088 39 1 0 -0.652076 6.446653 13.551929 40 1 0 1.174998 10.179340 12.455917 41 1 0 1.809026 9.212610 10.267107 42 1 0 5.278725 8.256709 4.810853 43 1 0 5.595399 6.522614 5.016240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245771 0.000000 3 F 5.951942 5.292158 0.000000 4 O 2.845866 4.923748 4.201596 0.000000 5 H 3.744501 5.126942 4.313134 0.981535 0.000000 6 N 7.596797 7.041666 4.061658 4.797169 4.075634 7 N 5.585357 6.055317 4.040823 2.739851 1.910384 8 N 5.634132 6.204298 2.977276 2.938875 2.485833 9 N 2.562884 5.662766 5.325708 4.204148 5.167984 10 N 9.352174 11.780924 12.254529 11.749487 12.726771 11 C 6.837275 6.570033 4.512797 4.002310 3.132788 12 C 6.900961 6.794382 3.014709 4.231924 3.728378 13 C 4.671501 6.139894 2.757958 2.414677 2.476547 14 C 3.356389 4.910936 2.959370 1.379088 1.913834 15 C 3.719715 3.692191 2.415597 2.485965 2.958848 16 C 3.617531 2.337401 3.602833 2.807137 3.190249 17 C 4.739061 1.344647 3.988956 4.125442 4.396749 18 C 5.669016 2.401964 3.558817 5.043822 5.341548 19 C 5.855289 3.583223 2.339829 4.857229 5.126070 20 C 5.130121 4.058353 1.353601 3.791069 4.065858 21 C 2.869496 4.873881 3.238239 2.400704 3.214716 22 C 1.743802 5.046008 4.663250 2.909003 3.875531 23 C 1.714972 6.074369 7.058854 4.514526 5.441507 24 C 2.543193 6.206872 6.650230 4.946345 5.920678 25 C 3.989221 7.223630 7.696408 6.400978 7.377685 26 C 4.705709 8.068472 9.029872 7.372753 8.335960 27 C 6.079568 9.154469 10.069630 8.703397 9.673071 28 C 6.767535 9.480164 9.958362 9.170686 10.148288 29 C 6.299396 8.779726 8.773002 8.418655 9.386734 30 C 4.984026 7.641774 7.563964 7.034987 8.002536 31 C 8.197074 10.736747 11.212903 10.596757 11.574228 32 H 7.352399 6.862040 5.487156 4.584146 3.633264 33 H 7.406487 7.252915 2.737490 4.923422 4.573389 34 H 3.017610 2.587235 4.482342 2.439892 2.839513 35 H 6.318933 2.661235 4.490209 6.026298 6.368700 36 H 3.733847 5.619410 3.029007 3.327192 4.060500 37 H 2.444684 6.689567 8.096044 5.282430 6.154307 38 H 4.431527 8.051478 9.368703 7.234344 8.165404 39 H 6.775468 9.895698 11.082345 9.497829 10.454985 40 H 7.123143 9.273377 8.913380 9.030822 9.981000 41 H 4.918525 7.250772 6.642660 6.581288 7.521455 42 H 5.267527 6.497722 2.223945 3.351865 3.512623 43 H 4.666360 6.967067 3.798581 2.601306 2.690489 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184397 1.354974 0.000000 9 N 8.197842 6.630633 6.149569 0.000000 10 N 15.698884 14.237256 13.664984 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830980 15.431862 12 C 1.321300 2.197955 1.339581 7.200872 14.602685 13 C 3.608949 2.433212 1.453655 4.892207 12.323613 14 C 4.483201 2.890357 2.442524 3.774904 11.368312 15 C 4.964644 3.795940 3.315071 3.604335 10.971934 16 C 5.587294 4.289876 4.231856 4.024699 11.128819 17 C 6.168402 5.236115 5.156151 4.838974 11.391477 18 C 6.432256 5.899459 5.522301 5.126722 11.275021 19 C 5.688623 5.399933 4.754818 5.073094 11.463804 20 C 4.802665 4.316096 3.553932 4.522385 11.463278 21 C 5.793024 4.353300 3.768812 2.409290 9.945567 22 C 7.090695 5.402217 5.044678 1.299104 8.870258 23 C 9.187269 7.247395 7.169112 2.303199 7.766203 24 C 9.310103 7.570342 7.251756 1.377652 6.860300 25 C 10.641165 8.983547 8.579160 2.458619 5.385855 26 C 11.817342 10.044933 9.752035 3.743088 4.826391 27 C 13.052271 11.344967 10.983822 4.878465 3.505832 28 C 13.232915 11.694420 11.182809 5.072183 2.591206 29 C 12.202568 10.805757 10.184519 4.219944 3.506285 30 C 10.875450 9.433796 8.845823 2.835791 4.827461 31 C 14.591936 13.098996 12.550721 6.472171 1.157524 32 H 2.150516 2.099985 3.132928 8.589245 16.196320 33 H 2.149183 3.226976 2.128954 7.345722 14.520869 34 H 5.902446 4.280904 4.497679 4.101888 11.203561 35 H 7.464366 6.980967 6.605609 5.585800 11.055578 36 H 6.046556 4.896465 4.044339 2.566712 9.704536 37 H 10.040477 8.017357 8.055468 3.346268 7.734422 38 H 11.857256 9.960688 9.809657 4.102906 5.626908 39 H 13.960181 12.182593 11.890659 5.843230 3.488304 40 H 12.521763 11.278953 10.552415 4.848543 3.489127 41 H 10.100674 8.806563 8.111327 2.457393 5.644126 42 H 3.934452 3.309116 2.068716 4.954255 12.123361 43 H 4.151324 2.778068 2.083239 5.079045 12.379935 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070896 3.611979 1.516217 0.000000 15 C 4.720516 4.144226 2.695930 1.567985 0.000000 16 C 5.116275 5.057331 3.898179 2.589652 1.478399 17 C 5.834417 5.739481 4.984155 3.819869 2.449524 18 C 6.397215 5.871696 5.300960 4.368273 2.816589 19 C 5.874423 4.961605 4.502956 3.884550 2.437621 20 C 4.942445 3.921774 3.176038 2.672440 1.468761 21 C 5.500303 4.800124 2.594259 1.467373 1.580378 22 C 6.623024 6.177007 3.871082 2.617121 2.687376 23 C 8.502919 8.397735 6.064535 4.789397 4.902352 24 C 8.808777 8.382796 6.024592 4.833290 4.740820 25 C 10.211183 9.655205 7.301347 6.185114 5.972736 26 C 11.292241 10.882428 8.499350 7.339255 7.181449 27 C 12.584903 12.072720 9.697258 8.585147 8.355021 28 C 12.902937 12.175652 9.859241 8.844170 8.507659 29 C 11.977600 11.100272 8.855090 7.920845 7.522673 30 C 10.613671 9.797225 7.528445 6.552865 6.197525 31 C 14.299399 13.510963 11.215691 10.236603 9.863054 32 H 1.080589 3.137188 4.464567 4.892118 5.500404 33 H 3.150956 1.079889 2.879946 4.054622 4.431493 34 H 5.195485 5.483837 4.174844 2.766732 2.218504 35 H 7.453117 6.918789 6.345328 5.377943 3.813678 36 H 5.973242 4.902675 2.750856 2.174934 2.208851 37 H 9.268190 9.315237 7.001968 5.728551 5.882070 38 H 11.217610 11.003679 8.618561 7.404150 7.350120 39 H 13.432607 13.013957 10.621288 9.482139 9.287266 40 H 12.407925 11.373729 9.223742 8.393306 7.924275 41 H 9.942470 8.981383 6.797543 5.919190 5.502519 42 H 4.148706 2.668295 1.085134 2.174778 2.907750 43 H 3.892969 3.180760 1.092710 2.117057 3.557950 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446140 0.000000 19 C 2.772567 2.378440 1.349006 0.000000 20 C 2.436824 2.723939 2.345387 1.333447 0.000000 21 C 2.638998 3.742993 4.083562 3.662193 2.647696 22 C 3.118529 4.179450 4.711550 4.633944 3.879998 23 C 4.785105 5.670599 6.419872 6.697466 6.157717 24 C 4.862019 5.630224 6.080616 6.236751 5.774418 25 C 6.107267 6.701706 6.966556 7.141345 6.828271 26 C 7.155000 7.721506 8.096313 8.395821 8.118208 27 C 8.359982 8.825220 9.067506 9.361583 9.174534 28 C 8.658083 9.038426 9.058820 9.245258 9.130495 29 C 7.822502 8.191493 8.070470 8.128090 8.011337 30 C 6.521093 6.991141 6.966624 7.000695 6.782337 31 C 10.017557 10.326209 10.263277 10.451536 10.406066 32 H 5.663715 6.312864 7.000928 6.629892 5.798579 33 H 5.513542 6.102967 5.986134 4.899004 3.914091 34 H 1.081342 2.108003 3.394889 3.853742 3.427200 35 H 3.307615 2.181854 1.088657 2.160202 3.324109 36 H 3.477845 4.397166 4.403684 3.725829 2.718623 37 H 5.620932 6.456262 7.292676 7.671446 7.171158 38 H 7.190108 7.817212 8.373523 8.754007 8.426266 39 H 9.207091 9.664528 9.977526 10.338920 10.161290 40 H 8.326566 8.617468 8.319799 8.282356 8.232008 41 H 5.995508 6.454955 6.287536 6.172051 5.937199 42 H 4.304651 5.236400 5.258221 4.251642 2.951456 43 H 4.680549 5.870344 6.284349 5.535389 4.205932 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615454 2.219636 1.365237 0.000000 25 C 4.864286 3.588323 2.539043 1.474583 0.000000 26 C 6.102825 4.727185 3.023625 2.507569 1.399437 27 C 7.283178 5.975518 4.405998 3.776838 2.419854 28 C 7.447336 6.306966 5.211373 4.269112 2.794650 29 C 6.478525 5.512633 4.953627 3.762258 2.420057 30 C 5.120029 4.128586 3.772886 2.484439 1.398628 31 C 8.822946 7.722899 6.621440 5.702782 4.228332 32 H 6.331521 7.342507 9.050896 9.478839 10.911701 33 H 5.010687 6.458483 8.786997 8.609259 9.786030 34 H 2.952390 3.073176 4.322044 4.697073 6.031800 35 H 4.930178 5.374210 6.847951 6.425705 7.132437 36 H 1.084756 2.125567 4.475302 3.907852 4.939749 37 H 4.931712 3.482991 1.079534 2.208829 2.944551 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228583 6.869501 5.064283 4.650165 3.402000 40 H 6.932061 6.144216 5.894671 4.629253 3.402384 41 H 4.457880 3.726132 4.039133 2.673899 2.143534 42 H 2.759947 4.148502 6.475223 6.207024 7.351413 43 H 3.058080 4.073730 6.035760 6.087736 7.361550 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783512 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433683 2.452539 3.717616 32 H 11.926163 13.247705 13.643738 12.776356 11.401931 33 H 11.074109 12.194455 12.175052 11.023351 9.775609 34 H 6.937181 8.214161 8.682745 7.986841 6.666689 35 H 8.197595 9.056013 8.980194 8.023988 7.046120 36 H 6.270648 7.329698 7.304772 6.205584 4.916433 37 H 2.911667 4.247243 5.289121 5.314835 4.316033 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144392 1.083716 2.155258 3.402930 3.867032 40 H 3.867357 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631881 9.740224 9.747585 8.640785 7.374768 43 H 8.487621 9.693479 9.917307 8.980474 7.666602 31 32 33 34 35 31 C 0.000000 32 H 15.054413 0.000000 33 H 13.461844 4.166399 0.000000 34 H 10.073039 5.610094 6.085657 0.000000 35 H 10.098999 8.022995 6.978763 4.187788 0.000000 36 H 8.618842 6.900893 4.882264 3.961431 5.184882 37 H 6.628397 9.737029 9.759627 5.032265 7.665598 38 H 4.579111 11.772891 11.295693 6.812671 8.525514 39 H 2.673605 14.052541 13.176717 8.981666 9.940984 40 H 2.673769 13.255218 11.196393 8.610117 8.217834 41 H 4.593547 10.782949 8.885381 6.287715 6.416899 42 H 11.050118 5.198661 2.576491 4.789631 6.248939 43 H 11.272746 4.796774 3.545927 4.768901 7.313935 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634008 2.243058 0.000000 39 H 8.333271 4.693603 2.450813 0.000000 40 H 6.514193 6.336646 4.950915 4.297953 0.000000 41 H 4.097730 4.789948 4.289929 4.949505 2.475368 42 H 2.495265 7.476719 8.882221 10.717141 8.887299 43 H 3.194470 6.906371 8.551359 10.578029 9.394699 41 42 43 41 H 0.000000 42 H 6.536304 0.000000 43 H 7.010300 1.774698 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): 0.3202104 0.0637645 0.0616382 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 2859.4088560738 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000050 0.000024 -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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 605. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1993 1916. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1268. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2820 105. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 A.U. after 4 cycles NFock= 4 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 -0.000001114 0.000000000 -0.000000487 2 9 0.000000833 0.000001982 -0.000000389 3 9 0.000001337 -0.000000168 0.000000714 4 8 -0.000000490 -0.000000114 -0.000000335 5 1 -0.000000404 0.000000137 -0.000000049 6 7 0.000001033 -0.000000080 0.000000167 7 7 0.000000205 0.000000021 0.000000150 8 7 0.000000420 -0.000000578 0.000000277 9 7 -0.000000343 -0.000000154 0.000000075 10 7 -0.000000981 -0.000000273 0.000000724 11 6 0.000000170 0.000000040 0.000000354 12 6 0.000000795 -0.000000498 0.000000694 13 6 0.000000292 -0.000000590 0.000000251 14 6 -0.000000005 -0.000000236 0.000000126 15 6 0.000000950 0.000000353 0.000000168 16 6 0.000000237 0.000000929 -0.000000240 17 6 0.000000315 0.000001345 -0.000000339 18 6 0.000001386 0.000001501 0.000000121 19 6 0.000001555 0.000000373 0.000000490 20 6 0.000000954 0.000000604 0.000000302 21 6 0.000000137 -0.000000215 0.000000123 22 6 -0.000000291 -0.000000071 -0.000000092 23 6 -0.000001036 0.000000021 -0.000000479 24 6 -0.000000833 -0.000000198 -0.000000400 25 6 -0.000000705 -0.000000271 -0.000000259 26 6 -0.000001210 -0.000000216 -0.000000539 27 6 -0.000001196 -0.000000324 -0.000000446 28 6 -0.000000729 -0.000000497 -0.000000219 29 6 -0.000000177 -0.000000364 0.000000042 30 6 -0.000000196 -0.000000383 0.000000100 31 6 -0.000000314 -0.000000684 -0.000000889 32 1 0.000000185 0.000000342 -0.000000042 33 1 0.000001284 -0.000000647 0.000000869 34 1 -0.000000080 0.000000810 -0.000000416 35 1 0.000001550 0.000001526 0.000000144 36 1 0.000000392 -0.000000609 0.000000389 37 1 -0.000001521 0.000000209 -0.000000839 38 1 -0.000001541 0.000000083 -0.000000716 39 1 -0.000001520 -0.000000146 -0.000000687 40 1 0.000000133 -0.000000656 0.000000306 41 1 0.000000084 -0.000000489 0.000000283 42 1 0.000000652 -0.000000847 0.000000655 43 1 -0.000000211 -0.000000966 0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001982 RMS 0.000000669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000912 RMS 0.000000099 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 106 109 111 116 117 118 124 160 190 DE= 2.23D-11 DEPred=-6.66D-11 R=-3.35D-01 Trust test=-3.35D-01 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00059 0.00183 0.00291 0.00332 0.00773 Eigenvalues --- 0.00999 0.01333 0.01473 0.01667 0.01829 Eigenvalues --- 0.01877 0.01943 0.01998 0.02018 0.02054 Eigenvalues --- 0.02116 0.02152 0.02169 0.02181 0.02208 Eigenvalues --- 0.02229 0.02233 0.02298 0.02302 0.02412 Eigenvalues --- 0.02463 0.02503 0.02578 0.02706 0.02790 Eigenvalues --- 0.03143 0.03519 0.03643 0.03973 0.05509 Eigenvalues --- 0.05604 0.05694 0.06248 0.06744 0.07019 Eigenvalues --- 0.07221 0.07723 0.09119 0.09800 0.12333 Eigenvalues --- 0.12938 0.14076 0.15090 0.15692 0.15854 Eigenvalues --- 0.15925 0.15945 0.16002 0.16013 0.16092 Eigenvalues --- 0.16424 0.17355 0.19344 0.20463 0.21217 Eigenvalues --- 0.21964 0.22213 0.22679 0.22737 0.23689 Eigenvalues --- 0.23920 0.24220 0.24299 0.24430 0.24986 Eigenvalues --- 0.25067 0.25558 0.26003 0.26288 0.28160 Eigenvalues --- 0.28760 0.29645 0.30306 0.31436 0.31664 Eigenvalues --- 0.32944 0.33693 0.34394 0.34965 0.35036 Eigenvalues --- 0.35191 0.35333 0.35387 0.35461 0.35482 Eigenvalues --- 0.35532 0.35593 0.35672 0.35764 0.35956 Eigenvalues --- 0.36011 0.36141 0.36349 0.40608 0.41859 Eigenvalues --- 0.42758 0.42873 0.44038 0.46129 0.46751 Eigenvalues --- 0.47040 0.47109 0.48268 0.49321 0.49984 Eigenvalues --- 0.50404 0.51063 0.51690 0.52925 0.53901 Eigenvalues --- 0.55182 0.55483 0.56987 0.59680 0.60990 Eigenvalues --- 0.64635 0.66488 1.30457 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-1.22147520D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54385 0.45615 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001892 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.24083 -0.00000 0.00000 -0.00000 -0.00000 3.24083 R3 2.54102 -0.00000 -0.00000 -0.00000 -0.00000 2.54101 R4 2.55794 -0.00000 -0.00000 0.00000 -0.00000 2.55794 R5 1.85483 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60610 0.00000 0.00000 0.00000 0.00000 2.60610 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 -0.00000 -0.00000 2.49263 R11 2.53144 -0.00000 -0.00000 -0.00000 -0.00000 2.53144 R12 2.74701 0.00000 0.00000 -0.00000 0.00000 2.74701 R13 2.45495 0.00000 -0.00000 0.00000 0.00000 2.45495 R14 2.60338 0.00000 0.00000 -0.00000 0.00000 2.60338 R15 2.18740 0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R18 2.86523 0.00000 0.00000 -0.00000 0.00000 2.86523 R19 2.05061 0.00000 0.00000 -0.00000 0.00000 2.05061 R20 2.06492 -0.00000 -0.00000 -0.00000 -0.00000 2.06492 R21 2.96306 0.00000 -0.00000 0.00000 -0.00000 2.96306 R22 2.77293 0.00000 0.00000 0.00000 0.00000 2.77293 R23 2.79377 0.00000 0.00000 0.00000 0.00000 2.79377 R24 2.77556 -0.00000 0.00000 0.00000 0.00000 2.77556 R25 2.98648 -0.00000 -0.00000 -0.00000 -0.00000 2.98648 R26 2.54024 0.00000 0.00000 0.00000 0.00000 2.54024 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73281 0.00000 0.00000 0.00000 0.00000 2.73281 R29 2.54925 -0.00000 -0.00000 -0.00000 -0.00000 2.54925 R30 2.05726 -0.00000 -0.00000 -0.00000 -0.00000 2.05726 R31 2.51985 -0.00000 -0.00000 -0.00000 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1.79679 -0.00000 -0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 0.00000 0.00000 0.00000 0.00000 1.79616 A5 1.90786 0.00000 -0.00000 0.00000 -0.00000 1.90786 A6 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 0.00000 -0.00000 0.00000 0.00000 2.28028 A8 1.95486 -0.00000 -0.00000 0.00000 -0.00000 1.95486 A9 1.99789 0.00000 -0.00000 0.00000 0.00000 1.99789 A10 2.15941 -0.00000 0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 -0.00000 -0.00000 0.00000 0.00000 2.12589 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21201 -0.00000 -0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93105 -0.00000 0.00000 0.00000 0.00000 1.93105 A16 1.88965 0.00000 -0.00000 0.00000 0.00000 1.88965 A17 1.90190 0.00000 0.00000 -0.00000 -0.00000 1.90190 A18 1.96151 0.00000 0.00000 0.00000 0.00000 1.96151 A19 1.87389 -0.00000 -0.00000 -0.00000 -0.00000 1.87389 A20 1.90506 -0.00000 -0.00000 -0.00000 -0.00000 1.90506 A21 1.97114 -0.00000 -0.00000 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0.00001 -0.00000 0.00000 3.04230 D55 -2.52082 -0.00000 0.00000 -0.00000 0.00000 -2.52081 D56 0.49078 0.00000 0.00000 -0.00000 0.00000 0.49078 D57 1.19137 0.00000 0.00001 -0.00000 0.00000 1.19138 D58 -2.08022 0.00000 0.00001 -0.00000 0.00000 -2.08022 D59 -0.21488 0.00000 0.00000 -0.00000 0.00000 -0.21488 D60 -2.56671 0.00000 0.00000 -0.00000 0.00000 -2.56671 D61 2.31336 0.00000 -0.00000 0.00000 -0.00000 2.31336 D62 -0.03848 0.00000 -0.00000 -0.00000 -0.00000 -0.03848 D63 3.13313 0.00000 0.00000 -0.00000 0.00000 3.13313 D64 -0.20401 0.00000 0.00000 -0.00000 0.00000 -0.20401 D65 -0.02304 0.00000 -0.00000 0.00000 0.00000 -0.02304 D66 2.92301 -0.00000 -0.00000 0.00000 0.00000 2.92301 D67 -2.84901 -0.00000 0.00000 0.00000 0.00000 -2.84901 D68 0.46868 0.00000 0.00000 0.00000 0.00000 0.46869 D69 0.48420 0.00000 0.00000 0.00000 0.00000 0.48420 D70 -2.48129 0.00000 0.00000 0.00000 0.00000 -2.48129 D71 -0.25702 -0.00000 -0.00000 -0.00000 -0.00000 -0.25702 D72 2.69608 -0.00000 -0.00000 -0.00000 -0.00001 2.69608 D73 2.76701 0.00000 -0.00000 0.00000 -0.00000 2.76701 D74 -0.24008 -0.00000 -0.00000 0.00000 0.00000 -0.24008 D75 -0.09116 0.00000 0.00002 -0.00001 0.00001 -0.09115 D76 3.02333 0.00000 0.00002 -0.00002 0.00001 3.02334 D77 1.24783 0.00000 0.00002 -0.00001 0.00001 1.24784 D78 -1.92087 0.00000 0.00002 -0.00001 0.00001 -1.92086 D79 -2.68776 0.00000 0.00002 -0.00001 0.00001 -2.68775 D80 0.42673 0.00000 0.00002 -0.00001 0.00001 0.42674 D81 0.00534 -0.00000 -0.00000 -0.00000 -0.00000 0.00534 D82 -3.13557 -0.00000 -0.00000 0.00000 -0.00000 -3.13557 D83 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D84 -0.00094 -0.00000 -0.00000 0.00000 0.00000 -0.00094 D85 3.14124 -0.00000 -0.00000 0.00002 0.00002 3.14126 D86 -0.00037 0.00000 0.00000 0.00002 0.00002 -0.00034 D87 -0.00106 0.00000 0.00000 0.00002 0.00002 -0.00104 D88 3.14052 0.00000 0.00000 0.00002 0.00002 3.14054 D89 -3.14151 0.00000 0.00000 -0.00000 0.00000 -3.14150 D90 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D91 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D92 -3.14133 -0.00000 0.00000 0.00000 0.00000 -3.14133 D93 -3.14144 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D94 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D95 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D96 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00023 0.00000 -0.00000 0.00000 -0.00000 -0.00023 D98 3.14149 -0.00000 -0.00000 0.00000 0.00000 3.14149 D99 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D100 -0.00026 0.00000 0.00000 -0.00000 -0.00000 -0.00026 D101 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 0.00000 -0.00000 -3.14127 D103 3.14158 0.00000 -0.00000 -0.00000 -0.00000 3.14158 D104 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 0.00000 0.00000 -0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D108 -0.00022 0.00000 0.00000 -0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 -0.00000 0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.636658D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732963 5.276224 7.319058 2 9 0 -1.124206 7.878426 3.771764 3 9 0 3.834158 9.718474 3.960925 4 8 0 3.139129 5.677429 4.877607 5 1 0 3.376318 5.429708 3.957941 6 7 0 5.318624 7.406515 0.969555 7 7 0 4.495099 6.001966 2.519048 8 7 0 4.997058 7.113093 3.110137 9 7 0 2.016958 7.547544 8.471805 10 7 0 -0.448103 9.374167 15.437738 11 6 0 4.708270 6.228155 1.237145 12 6 0 5.478263 7.936421 2.169367 13 6 0 4.934058 7.260086 4.554968 14 6 0 3.530421 6.987305 5.059260 15 6 0 2.380807 8.044521 4.920491 16 6 0 1.044589 7.520279 4.566436 17 6 0 0.090864 8.347840 4.105427 18 6 0 0.283471 9.778371 4.193771 19 6 0 1.558941 10.217537 4.182569 20 6 0 2.589602 9.395879 4.384303 21 6 0 3.039574 7.615156 6.291355 22 6 0 2.290469 6.927915 7.363238 23 6 0 1.089983 5.482140 8.895542 24 6 0 1.333187 6.743673 9.357341 25 6 0 0.942601 7.293540 10.668632 26 6 0 0.246675 6.522418 11.606439 27 6 0 -0.113133 7.052102 12.832616 28 6 0 0.221115 8.374169 13.142852 29 6 0 0.916060 9.154778 12.215166 30 6 0 1.270740 8.614337 10.991096 31 6 0 -0.149255 8.927516 14.412529 32 1 0 4.413423 5.519002 0.476988 33 1 0 5.925088 8.892314 2.399098 34 1 0 0.837679 6.466695 4.694701 35 1 0 -0.579327 10.398603 4.430553 36 1 0 3.646628 8.420318 6.691225 37 1 0 0.580393 4.667297 9.387214 38 1 0 -0.020195 5.496160 11.383106 39 1 0 -0.652042 6.446637 13.551941 40 1 0 1.174943 10.179357 12.455891 41 1 0 1.808983 9.212624 10.267086 42 1 0 5.278731 8.256701 4.810846 43 1 0 5.595399 6.522605 5.016232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245776 0.000000 3 F 5.951946 5.292158 0.000000 4 O 2.845865 4.923749 4.201597 0.000000 5 H 3.744500 5.126949 4.313136 0.981535 0.000000 6 N 7.596794 7.041672 4.061660 4.797167 4.075631 7 N 5.585355 6.055328 4.040827 2.739851 1.910383 8 N 5.634129 6.204302 2.977278 2.938875 2.485831 9 N 2.562884 5.662754 5.325711 4.204148 5.167984 10 N 9.352174 11.780887 12.254532 11.749488 12.726771 11 C 6.837272 6.570043 4.512801 4.002308 3.132785 12 C 6.900959 6.794384 3.014709 4.231922 3.728375 13 C 4.671499 6.139895 2.757959 2.414678 2.476545 14 C 3.356388 4.910937 2.959371 1.379088 1.913834 15 C 3.719717 3.692192 2.415598 2.485965 2.958850 16 C 3.617536 2.337401 3.602833 2.807138 3.190253 17 C 4.739065 1.344647 3.988956 4.125443 4.396755 18 C 5.669019 2.401965 3.558818 5.043823 5.341553 19 C 5.855290 3.583222 2.339830 4.857227 5.126073 20 C 5.130124 4.058354 1.353601 3.791069 4.065860 21 C 2.869496 4.873880 3.238242 2.400704 3.214716 22 C 1.743802 5.046004 4.663253 2.909003 3.875531 23 C 1.714972 6.074366 7.058857 4.514525 5.441506 24 C 2.543192 6.206860 6.650233 4.946344 5.920677 25 C 3.989221 7.223612 7.696411 6.400978 7.377684 26 C 4.705708 8.068470 9.029878 7.372752 8.335958 27 C 6.079567 9.154459 10.069635 8.703395 9.673070 28 C 6.767535 9.480134 9.958364 9.170686 10.148288 29 C 6.299396 8.779681 8.773001 8.418656 9.386735 30 C 4.984026 7.641733 7.563963 7.034987 8.002537 31 C 8.197074 10.736712 11.212904 10.596757 11.574228 32 H 7.352396 6.862053 5.487161 4.584144 3.633262 33 H 7.406485 7.252912 2.737487 4.923420 4.573386 34 H 3.017616 2.587236 4.482341 2.439892 2.839516 35 H 6.318932 2.661238 4.490209 6.026297 6.368705 36 H 3.733847 5.619409 3.029012 3.327192 4.060500 37 H 2.444684 6.689565 8.096047 5.282428 6.154305 38 H 4.431526 8.051494 9.368711 7.234342 8.165402 39 H 6.775467 9.895697 11.082351 9.497827 10.454983 40 H 7.123143 9.273318 8.913377 9.030823 9.981001 41 H 4.918526 7.250717 6.642657 6.581290 7.521457 42 H 5.267527 6.497722 2.223946 3.351865 3.512622 43 H 4.666356 6.967069 3.798581 2.601307 2.690488 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197844 6.630635 6.149572 0.000000 10 N 15.698889 14.237259 13.664991 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830981 15.431864 12 C 1.321300 2.197955 1.339581 7.200874 14.602692 13 C 3.608950 2.433212 1.453655 4.892210 12.323623 14 C 4.483201 2.890359 2.442524 3.774905 11.368315 15 C 4.964646 3.795944 3.315073 3.604332 10.971927 16 C 5.587296 4.289883 4.231858 4.024693 11.128802 17 C 6.168408 5.236125 5.156156 4.838964 11.391449 18 C 6.432265 5.899470 5.522307 5.126709 11.274989 19 C 5.688630 5.399941 4.754822 5.073085 11.463784 20 C 4.802669 4.316103 3.553935 4.522383 11.463270 21 C 5.793026 4.353301 3.768814 2.409290 9.945569 22 C 7.090695 5.402217 5.044679 1.299104 8.870258 23 C 9.187268 7.247393 7.169111 2.303199 7.766203 24 C 9.310103 7.570342 7.251757 1.377652 6.860300 25 C 10.641167 8.983547 8.579162 2.458619 5.385856 26 C 11.817343 10.044931 9.752034 3.743088 4.826391 27 C 13.052272 11.344967 10.983823 4.878465 3.505832 28 C 13.232918 11.694422 11.182813 5.072183 2.591207 29 C 12.202572 10.805760 10.184526 4.219944 3.506286 30 C 10.875453 9.433799 8.845829 2.835791 4.827462 31 C 14.591939 13.098998 12.550726 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589245 16.196320 33 H 2.149183 3.226976 2.128954 7.345725 14.520878 34 H 5.902444 4.280907 4.497678 4.101884 11.203547 35 H 7.464377 6.980979 6.605615 5.585781 11.055533 36 H 6.046559 4.896467 4.044340 2.566715 9.704542 37 H 10.040474 8.017354 8.055466 3.346268 7.734422 38 H 11.857255 9.960685 9.809654 4.102906 5.626907 39 H 13.960181 12.182591 11.890659 5.843230 3.488303 40 H 12.521767 11.278958 10.552424 4.848543 3.489129 41 H 10.100678 8.806568 8.111336 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954260 12.123374 43 H 4.151325 2.778066 2.083239 5.079048 12.379948 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481926 2.538638 0.000000 14 C 4.070896 3.611979 1.516217 0.000000 15 C 4.720520 4.144225 2.695929 1.567984 0.000000 16 C 5.116280 5.057330 3.898179 2.589652 1.478400 17 C 5.834427 5.739483 4.984157 3.819870 2.449525 18 C 6.397227 5.871700 5.300961 4.368273 2.816590 19 C 5.874432 4.961608 4.502956 3.884548 2.437620 20 C 4.942452 3.921776 3.176037 2.672440 1.468762 21 C 5.500305 4.800125 2.594259 1.467374 1.580378 22 C 6.623023 6.177007 3.871082 2.617121 2.687375 23 C 8.502916 8.397733 6.064534 4.789397 4.902352 24 C 8.808776 8.382797 6.024595 4.833291 4.740818 25 C 10.211183 9.655207 7.301351 6.185115 5.972732 26 C 11.292240 10.882428 8.499350 7.339255 7.181450 27 C 12.584902 12.072722 9.697259 8.585147 8.355020 28 C 12.902937 12.175656 9.859247 8.844171 8.507653 29 C 11.977601 11.100278 8.855100 7.920847 7.522662 30 C 10.613672 9.797231 7.528455 6.552867 6.197514 31 C 14.299400 13.510968 11.215699 10.236605 9.863046 32 H 1.080589 3.137188 4.464567 4.892119 5.500409 33 H 3.150956 1.079889 2.879946 4.054621 4.431490 34 H 5.195486 5.483834 4.174843 2.766731 2.218505 35 H 7.453131 6.918794 6.345327 5.377941 3.813677 36 H 5.973244 4.902677 2.750856 2.174934 2.208851 37 H 9.268186 9.315236 7.001967 5.728550 5.882070 38 H 11.217608 11.003677 8.618557 7.404149 7.350126 39 H 13.432605 13.013958 10.621287 9.482139 9.287268 40 H 12.407927 11.373738 9.223756 8.393309 7.924259 41 H 9.942473 8.981390 6.797558 5.919193 5.502502 42 H 4.148706 2.668296 1.085134 2.174779 2.907749 43 H 3.892968 3.180761 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446140 0.000000 19 C 2.772565 2.378438 1.349006 0.000000 20 C 2.436825 2.723940 2.345388 1.333446 0.000000 21 C 2.638998 3.742992 4.083560 3.662190 2.647697 22 C 3.118527 4.179447 4.711546 4.633940 3.879998 23 C 4.785105 5.670597 6.419869 6.697464 6.157718 24 C 4.862014 5.630215 6.080605 6.236743 5.774417 25 C 6.107258 6.701691 6.966539 7.141334 6.828267 26 C 7.155000 7.721504 8.096310 8.395820 8.118210 27 C 8.359978 8.825213 9.067496 9.361577 9.174533 28 C 8.658068 9.038402 9.058793 9.245240 9.130488 29 C 7.822479 8.191457 8.070429 8.128061 8.011323 30 C 6.521070 6.991106 6.966585 7.000668 6.782324 31 C 10.017541 10.326182 10.263246 10.451516 10.406057 32 H 5.663721 6.312877 7.000944 6.629904 5.798587 33 H 5.513539 6.102965 5.986134 4.899003 3.914088 34 H 1.081342 2.108004 3.394889 3.853740 3.427200 35 H 3.307615 2.181855 1.088657 2.160202 3.324109 36 H 3.477845 4.397165 4.403682 3.725827 2.718624 37 H 5.620932 6.456260 7.292673 7.671443 7.171159 38 H 7.190119 7.817226 8.373535 8.754017 8.426274 39 H 9.207093 9.664528 9.977524 10.338920 10.161293 40 H 8.326535 8.617420 8.319744 8.282317 8.231989 41 H 5.995477 6.454907 6.287481 6.172012 5.937179 42 H 4.304650 5.236400 5.258221 4.251640 2.951454 43 H 4.680549 5.870345 6.284349 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102825 4.727185 3.023625 2.507569 1.399437 27 C 7.283178 5.975518 4.405998 3.776838 2.419854 28 C 7.447337 6.306966 5.211373 4.269112 2.794650 29 C 6.478525 5.512633 4.953627 3.762258 2.420057 30 C 5.120030 4.128586 3.772886 2.484439 1.398628 31 C 8.822947 7.722899 6.621440 5.702782 4.228332 32 H 6.331523 7.342507 9.050893 9.478837 10.911700 33 H 5.010688 6.458484 8.786997 8.609261 9.786034 34 H 2.952390 3.073176 4.322045 4.697069 6.031793 35 H 4.930172 5.374201 6.847943 6.425687 7.132412 36 H 1.084756 2.125567 4.475302 3.907854 4.939752 37 H 4.931712 3.482991 1.079533 2.208829 2.944551 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228583 6.869501 5.064283 4.650165 3.402000 40 H 6.932062 6.144216 5.894671 4.629253 3.402384 41 H 4.457881 3.726132 4.039134 2.673899 2.143534 42 H 2.759948 4.148504 6.475225 6.207028 7.351419 43 H 3.058079 4.073730 6.035758 6.087738 7.361555 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421101 1.397462 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452470 1.433683 2.452539 3.717616 32 H 11.926161 13.247703 13.643736 12.776355 11.401931 33 H 11.074110 12.194458 12.175058 11.023359 9.775616 34 H 6.937183 8.214159 8.682734 7.986822 6.666670 35 H 8.197586 9.055996 8.980155 8.023931 7.046068 36 H 6.270648 7.329700 7.304776 6.205591 4.916440 37 H 2.911666 4.247242 5.289121 5.314835 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144392 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403056 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631883 9.740228 9.747595 8.640799 7.374780 43 H 8.487619 9.693480 9.917317 8.980490 7.666617 31 32 33 34 35 31 C 0.000000 32 H 15.054412 0.000000 33 H 13.461851 4.166399 0.000000 34 H 10.073026 5.610096 6.085652 0.000000 35 H 10.098955 8.023013 6.978764 4.187789 0.000000 36 H 8.618847 6.900895 4.882266 3.961432 5.184876 37 H 6.628397 9.737024 9.759626 5.032266 7.665591 38 H 4.579111 11.772888 11.295692 6.812683 8.525524 39 H 2.673605 14.052539 13.176718 8.981669 9.940978 40 H 2.673769 13.255217 11.196404 8.610092 8.217760 41 H 4.593547 10.782949 8.885391 6.287689 6.416828 42 H 11.050129 5.198662 2.576492 4.789630 6.248937 43 H 11.272757 4.796772 3.545929 4.768900 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634006 2.243057 0.000000 39 H 8.333271 4.693602 2.450813 0.000000 40 H 6.514202 6.336645 4.950915 4.297953 0.000000 41 H 4.097740 4.789948 4.289929 4.949505 2.475368 42 H 2.495267 7.476720 8.882219 10.717143 8.887317 43 H 3.194468 6.906369 8.551349 10.578025 9.394722 41 42 43 41 H 0.000000 42 H 6.536322 0.000000 43 H 7.010323 1.774698 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): 0.3202108 0.0637646 0.0616382 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 2859.4089814885 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000012 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 2383 1999. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 193. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2018 744. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 A.U. after 3 cycles NFock= 3 Conv=0.92D-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 -0.000000933 0.000000112 -0.000000499 2 9 0.000000622 0.000001941 -0.000000477 3 9 0.000001410 -0.000000079 0.000000631 4 8 -0.000000421 0.000000028 -0.000000166 5 1 -0.000000394 0.000000087 -0.000000231 6 7 0.000000876 -0.000000153 0.000000602 7 7 0.000000023 -0.000000170 0.000000073 8 7 0.000000412 -0.000000412 0.000000408 9 7 -0.000000243 -0.000000229 -0.000000106 10 7 -0.000000697 -0.000000428 0.000000197 11 6 0.000000376 0.000000142 0.000000087 12 6 0.000000957 -0.000000411 0.000000403 13 6 0.000000295 -0.000000623 0.000000380 14 6 -0.000000061 -0.000000362 0.000000176 15 6 0.000000472 0.000000425 -0.000000003 16 6 0.000000380 0.000000864 -0.000000165 17 6 0.000000767 0.000001322 -0.000000127 18 6 0.000001337 0.000001221 0.000000108 19 6 0.000001532 0.000000947 0.000000377 20 6 0.000000984 0.000000079 0.000000537 21 6 0.000000139 -0.000000229 0.000000152 22 6 -0.000000372 -0.000000118 -0.000000115 23 6 -0.000001213 -0.000000004 -0.000000615 24 6 -0.000000695 -0.000000123 -0.000000298 25 6 -0.000000724 -0.000000240 -0.000000263 26 6 -0.000001276 -0.000000137 -0.000000441 27 6 -0.000001182 0.000000000 -0.000000416 28 6 -0.000000705 -0.000000310 -0.000000021 29 6 -0.000000273 -0.000000643 0.000000276 30 6 -0.000000189 -0.000000318 0.000000128 31 6 -0.000000521 -0.000000816 -0.000000729 32 1 0.000000189 0.000000313 -0.000000009 33 1 0.000001252 -0.000000682 0.000000869 34 1 -0.000000082 0.000001011 -0.000000424 35 1 0.000001493 0.000001572 0.000000044 36 1 0.000000359 -0.000000570 0.000000408 37 1 -0.000001583 0.000000164 -0.000000794 38 1 -0.000001614 0.000000035 -0.000000786 39 1 -0.000001560 -0.000000111 -0.000000732 40 1 0.000000217 -0.000000704 0.000000331 41 1 0.000000175 -0.000000521 0.000000258 42 1 0.000000605 -0.000000849 0.000000630 43 1 -0.000000133 -0.000001020 0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001941 RMS 0.000000663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000391 RMS 0.000000081 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 106 109 111 116 117 118 124 160 191 DE= 8.19D-12 DEPred=-1.64D-11 R=-5.00D-01 Trust test=-5.00D-01 RLast= 5.41D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 -1 -1 -1 Eigenvalues --- 0.00045 0.00155 0.00236 0.00427 0.00785 Eigenvalues --- 0.00983 0.01322 0.01429 0.01627 0.01778 Eigenvalues --- 0.01832 0.01890 0.01928 0.02003 0.02034 Eigenvalues --- 0.02110 0.02142 0.02168 0.02178 0.02202 Eigenvalues --- 0.02231 0.02233 0.02277 0.02299 0.02406 Eigenvalues --- 0.02421 0.02476 0.02545 0.02592 0.02768 Eigenvalues --- 0.02931 0.03443 0.03770 0.03821 0.04972 Eigenvalues --- 0.05582 0.05665 0.06044 0.06770 0.06928 Eigenvalues --- 0.07382 0.07789 0.09109 0.09730 0.12368 Eigenvalues --- 0.12852 0.13752 0.15045 0.15647 0.15779 Eigenvalues --- 0.15869 0.15947 0.16001 0.16010 0.16048 Eigenvalues --- 0.16405 0.17089 0.19537 0.19867 0.20502 Eigenvalues --- 0.22008 0.22233 0.22495 0.22729 0.22889 Eigenvalues --- 0.23719 0.24084 0.24194 0.24368 0.24927 Eigenvalues --- 0.24987 0.25051 0.25561 0.26005 0.27744 Eigenvalues --- 0.28668 0.29264 0.30000 0.31119 0.31506 Eigenvalues --- 0.32776 0.33237 0.34188 0.34889 0.34991 Eigenvalues --- 0.35175 0.35289 0.35315 0.35397 0.35478 Eigenvalues --- 0.35496 0.35572 0.35631 0.35752 0.35935 Eigenvalues --- 0.36008 0.36173 0.36252 0.40483 0.41808 Eigenvalues --- 0.42712 0.42767 0.44739 0.45180 0.46140 Eigenvalues --- 0.46917 0.47145 0.48274 0.48700 0.49482 Eigenvalues --- 0.50437 0.50960 0.51369 0.52783 0.53641 Eigenvalues --- 0.55363 0.56141 0.57042 0.59755 0.60895 Eigenvalues --- 0.64626 0.66401 1.18709 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-1.65456615D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.03672 1.03672 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003527 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 -0.00000 0.00000 0.00000 3.29531 R2 3.24083 0.00000 0.00000 -0.00000 -0.00000 3.24083 R3 2.54101 0.00000 0.00000 -0.00000 -0.00000 2.54101 R4 2.55794 0.00000 0.00000 0.00000 0.00000 2.55794 R5 1.85483 0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60610 -0.00000 -0.00000 0.00000 -0.00000 2.60610 R7 2.55824 -0.00000 -0.00000 0.00000 0.00000 2.55824 R8 2.49689 -0.00000 -0.00000 0.00000 -0.00000 2.49689 R9 2.56053 0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53144 0.00000 0.00000 0.00000 0.00000 2.53144 R12 2.74701 0.00000 -0.00000 0.00000 0.00000 2.74701 R13 2.45495 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0.00000 0.00000 0.00000 2.76701 D74 -0.24008 0.00000 -0.00000 0.00000 0.00000 -0.24008 D75 -0.09115 -0.00000 -0.00001 0.00005 0.00004 -0.09111 D76 3.02334 -0.00000 -0.00001 0.00004 0.00003 3.02338 D77 1.24784 -0.00000 -0.00001 0.00004 0.00004 1.24787 D78 -1.92086 -0.00000 -0.00001 0.00004 0.00003 -1.92083 D79 -2.68775 -0.00000 -0.00001 0.00004 0.00003 -2.68771 D80 0.42674 -0.00000 -0.00001 0.00004 0.00003 0.42677 D81 0.00534 0.00000 0.00000 -0.00001 -0.00000 0.00534 D82 -3.13557 0.00000 0.00000 -0.00001 -0.00000 -3.13558 D83 3.13998 -0.00000 -0.00000 -0.00000 -0.00000 3.13998 D84 -0.00094 -0.00000 -0.00000 -0.00000 -0.00000 -0.00094 D85 3.14126 -0.00000 -0.00002 -0.00001 -0.00003 3.14123 D86 -0.00034 -0.00000 -0.00002 -0.00001 -0.00003 -0.00037 D87 -0.00104 -0.00000 -0.00002 -0.00001 -0.00003 -0.00107 D88 3.14054 -0.00000 -0.00002 -0.00001 -0.00003 3.14051 D89 -3.14150 0.00000 -0.00000 0.00000 0.00000 -3.14150 D90 0.00025 -0.00000 -0.00000 0.00000 -0.00000 0.00025 D91 0.00010 0.00000 -0.00000 0.00000 -0.00000 0.00010 D92 -3.14133 -0.00000 -0.00000 -0.00000 -0.00000 -3.14133 D93 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D95 0.00014 0.00000 0.00000 -0.00000 0.00000 0.00014 D96 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14121 D100 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D101 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D104 0.00019 0.00000 0.00000 -0.00000 0.00000 0.00019 D105 0.00013 0.00000 -0.00000 0.00000 -0.00000 0.00013 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 D108 -0.00022 0.00000 -0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 -0.00000 -0.00000 0.00000 0.00000 -0.00026 D110 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 0.00000 0.00000 3.14148 D112 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-4.256711D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733035 5.276199 7.319083 2 9 0 -1.124207 7.878436 3.771826 3 9 0 3.834167 9.718468 3.960928 4 8 0 3.139137 5.677424 4.877604 5 1 0 3.376313 5.429708 3.957932 6 7 0 5.318587 7.406525 0.969532 7 7 0 4.495067 6.001975 2.519027 8 7 0 4.997047 7.113093 3.110117 9 7 0 2.016975 7.547538 8.471807 10 7 0 -0.448184 9.374193 15.437697 11 6 0 4.708222 6.228171 1.237122 12 6 0 5.478248 7.936421 2.169345 13 6 0 4.934066 7.260077 4.554949 14 6 0 3.530435 6.987299 5.059258 15 6 0 2.380822 8.044519 4.920507 16 6 0 1.044598 7.520281 4.566470 17 6 0 0.090870 8.347845 4.105473 18 6 0 0.283482 9.778376 4.193814 19 6 0 1.558954 10.217538 4.182597 20 6 0 2.589614 9.395877 4.384319 21 6 0 3.039604 7.615146 6.291361 22 6 0 2.290505 6.927903 7.363248 23 6 0 1.090044 5.482119 8.895562 24 6 0 1.333216 6.743663 9.357348 25 6 0 0.942608 7.293538 10.668629 26 6 0 0.246659 6.522423 11.606425 27 6 0 -0.113170 7.052114 12.832593 28 6 0 0.221078 8.374181 13.142830 29 6 0 0.916045 9.154782 12.215154 30 6 0 1.270747 8.614334 10.991094 31 6 0 -0.149316 8.927535 14.412496 32 1 0 4.413356 5.519025 0.476965 33 1 0 5.925088 8.892307 2.399076 34 1 0 0.837686 6.466699 4.694738 35 1 0 -0.579311 10.398610 4.430607 36 1 0 3.646665 8.420304 6.691228 37 1 0 0.580471 4.667270 9.387241 38 1 0 -0.020215 5.496167 11.383090 39 1 0 -0.652098 6.446656 13.551909 40 1 0 1.174928 10.179361 12.455880 41 1 0 1.809007 9.212615 10.267092 42 1 0 5.278747 8.256690 4.810829 43 1 0 5.595409 6.522591 5.016200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245808 0.000000 3 F 5.951951 5.292159 0.000000 4 O 2.845861 4.923749 4.201595 0.000000 5 H 3.744497 5.126946 4.313131 0.981535 0.000000 6 N 7.596793 7.041672 4.061654 4.797168 4.075631 7 N 5.585347 6.055316 4.040816 2.739847 1.910379 8 N 5.634123 6.204301 2.977272 2.938875 2.485830 9 N 2.562884 5.662714 5.325707 4.204149 5.167985 10 N 9.352174 11.780782 12.254521 11.749491 12.726772 11 C 6.837268 6.570033 4.512789 4.002306 3.132783 12 C 6.900957 6.794389 3.014708 4.231924 3.728376 13 C 4.671488 6.139895 2.757957 2.414677 2.476545 14 C 3.356384 4.910936 2.959370 1.379088 1.913834 15 C 3.719730 3.692192 2.415597 2.485965 2.958849 16 C 3.617559 2.337401 3.602833 2.807138 3.190252 17 C 4.739094 1.344647 3.988957 4.125442 4.396752 18 C 5.669048 2.401965 3.558818 5.043822 5.341550 19 C 5.855312 3.583222 2.339830 4.857227 5.126069 20 C 5.130138 4.058354 1.353602 3.791069 4.065857 21 C 2.869496 4.873879 3.238242 2.400705 3.214716 22 C 1.743803 5.045996 4.663253 2.909003 3.875531 23 C 1.714972 6.074365 7.058858 4.514523 5.441504 24 C 2.543193 6.206826 6.650231 4.946344 5.920676 25 C 3.989221 7.223553 7.696405 6.400979 7.377684 26 C 4.705708 8.068394 9.029870 7.372753 8.335958 27 C 6.079567 9.154370 10.069625 8.703397 9.673070 28 C 6.767535 9.480045 9.958355 9.170688 10.148289 29 C 6.299396 8.779605 8.772994 8.418658 9.386736 30 C 4.984026 7.641673 7.563958 7.034990 8.002537 31 C 8.197073 10.736614 11.212894 10.596760 11.574228 32 H 7.352391 6.862036 5.487147 4.584140 3.633259 33 H 7.406484 7.252926 2.737494 4.923423 4.573388 34 H 3.017636 2.587236 4.482342 2.439892 2.839518 35 H 6.318966 2.661236 4.490210 6.026298 6.368702 36 H 3.733842 5.619408 3.029014 3.327192 4.060500 37 H 2.444684 6.689574 8.096050 5.282425 6.154303 38 H 4.431526 8.051419 9.368702 7.234342 8.165402 39 H 6.775467 9.895600 11.082340 9.497829 10.454983 40 H 7.123143 9.273244 8.913371 9.030826 9.981002 41 H 4.918526 7.250672 6.642655 6.581292 7.521458 42 H 5.267517 6.497724 2.223947 3.351866 3.512622 43 H 4.666336 6.967067 3.798580 2.601306 2.690486 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197844 6.630633 6.149576 0.000000 10 N 15.698891 14.237262 13.665004 7.611656 0.000000 11 C 1.353761 1.319045 2.091558 7.830977 15.431860 12 C 1.321300 2.197955 1.339581 7.200880 14.602704 13 C 3.608950 2.433212 1.453655 4.892221 12.323648 14 C 4.483202 2.890355 2.442524 3.774906 11.368319 15 C 4.964645 3.795935 3.315071 3.604317 10.971900 16 C 5.587297 4.289874 4.231858 4.024664 11.128745 17 C 6.168406 5.236113 5.156154 4.838930 11.391368 18 C 6.432259 5.899455 5.522303 5.126681 11.274910 19 C 5.688622 5.399926 4.754816 5.073067 11.463730 20 C 4.802664 4.316090 3.553931 4.522370 11.463240 21 C 5.793026 4.353297 3.768813 2.409291 9.945571 22 C 7.090695 5.402213 5.044679 1.299104 8.870258 23 C 9.187267 7.247388 7.169109 2.303199 7.766203 24 C 9.310103 7.570339 7.251760 1.377652 6.860300 25 C 10.641167 8.983546 8.579169 2.458619 5.385856 26 C 11.817342 10.044931 9.752042 3.743088 4.826390 27 C 13.052272 11.344967 10.983832 4.878465 3.505831 28 C 13.232918 11.694423 11.182824 5.072183 2.591207 29 C 12.202573 10.805761 10.184536 4.219944 3.506287 30 C 10.875454 9.433799 8.845837 2.835792 4.827462 31 C 14.591940 13.099000 12.550738 6.472171 1.157524 32 H 2.150516 2.099984 3.132927 8.589237 16.196308 33 H 2.149184 3.226975 2.128953 7.345734 14.520897 34 H 5.902450 4.280903 4.497681 4.101851 11.203488 35 H 7.464370 6.980964 6.605610 5.585750 11.055436 36 H 6.046559 4.896464 4.044340 2.566724 9.704557 37 H 10.040473 8.017348 8.055463 3.346268 7.734420 38 H 11.857254 9.960684 9.809661 4.102906 5.626907 39 H 13.960181 12.182592 11.890669 5.843230 3.488302 40 H 12.521769 11.278959 10.552435 4.848543 3.489130 41 H 10.100680 8.806568 8.111343 2.457393 5.644128 42 H 3.934454 3.309116 2.068717 4.954272 12.123402 43 H 4.151325 2.778069 2.083239 5.079067 12.379994 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481926 2.538638 0.000000 14 C 4.070894 3.611981 1.516217 0.000000 15 C 4.720512 4.144228 2.695929 1.567985 0.000000 16 C 5.116273 5.057335 3.898179 2.589652 1.478400 17 C 5.834415 5.739487 4.984157 3.819869 2.449525 18 C 6.397211 5.871701 5.300960 4.368273 2.816590 19 C 5.874416 4.961607 4.502955 3.884549 2.437620 20 C 4.942440 3.921776 3.176037 2.672440 1.468761 21 C 5.500301 4.800127 2.594260 1.467373 1.580378 22 C 6.623020 6.177009 3.871084 2.617121 2.687372 23 C 8.502912 8.397734 6.064533 4.789395 4.902353 24 C 8.808772 8.382801 6.024602 4.833291 4.740808 25 C 10.211178 9.655214 7.301365 6.185117 5.972716 26 C 11.292235 10.882435 8.499366 7.339257 7.181429 27 C 12.584897 12.072730 9.697279 8.585150 8.354996 28 C 12.902933 12.175666 9.859268 8.844174 8.507629 29 C 11.977598 11.100288 8.855119 7.920850 7.522641 30 C 10.613669 9.797239 7.528470 6.552870 6.197497 31 C 14.299395 13.510978 11.215722 10.236608 9.863020 32 H 1.080589 3.137188 4.464567 4.892114 5.500398 33 H 3.150956 1.079889 2.879946 4.054625 4.431498 34 H 5.195484 5.483842 4.174844 2.766730 2.218504 35 H 7.453115 6.918794 6.345327 5.377942 3.813678 36 H 5.973242 4.902679 2.750857 2.174934 2.208851 37 H 9.268181 9.315235 7.001963 5.728548 5.882074 38 H 11.217602 11.003683 8.618572 7.404150 7.350106 39 H 13.432600 13.013967 10.621307 9.482141 9.287243 40 H 12.407924 11.373748 9.223776 8.393312 7.924239 41 H 9.942470 8.981398 6.797571 5.919196 5.502489 42 H 4.148707 2.668297 1.085134 2.174780 2.907750 43 H 3.892970 3.180759 1.092710 2.117056 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446140 0.000000 19 C 2.772565 2.378439 1.349006 0.000000 20 C 2.436825 2.723940 2.345387 1.333446 0.000000 21 C 2.638996 3.742992 4.083561 3.662193 2.647698 22 C 3.118520 4.179441 4.711544 4.633941 3.879998 23 C 4.785103 5.670599 6.419875 6.697471 6.157721 24 C 4.861990 5.630188 6.080584 6.236731 5.774408 25 C 6.107222 6.701644 6.966498 7.141307 6.828251 26 C 7.154956 7.721445 8.096257 8.395786 8.118189 27 C 8.359928 8.825144 9.067432 9.361535 9.174508 28 C 8.658018 9.038333 9.058727 9.245196 9.130462 29 C 7.822435 8.191397 8.070372 8.128023 8.011301 30 C 6.521034 6.991059 6.966541 7.000640 6.782307 31 C 10.017486 10.326105 10.263172 10.451465 10.406028 32 H 5.663710 6.312859 7.000921 6.629883 5.798571 33 H 5.513550 6.102977 5.986144 4.899011 3.914097 34 H 1.081343 2.108004 3.394889 3.853740 3.427200 35 H 3.307615 2.181855 1.088657 2.160202 3.324109 36 H 3.477843 4.397165 4.403684 3.725832 2.718627 37 H 5.620936 6.456270 7.292687 7.671455 7.171165 38 H 7.190075 7.817168 8.373484 8.753983 8.426253 39 H 9.207039 9.664455 9.977455 10.338874 10.161266 40 H 8.326493 8.617362 8.319687 8.282279 8.231967 41 H 5.995449 6.454872 6.287449 6.171991 5.937167 42 H 4.304652 5.236402 5.258223 4.251642 2.951456 43 H 4.680549 5.870344 6.284348 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219635 1.365236 0.000000 25 C 4.864288 3.588322 2.539043 1.474583 0.000000 26 C 6.102827 4.727185 3.023625 2.507569 1.399437 27 C 7.283180 5.975518 4.405998 3.776838 2.419854 28 C 7.447338 6.306966 5.211372 4.269111 2.794650 29 C 6.478527 5.512634 4.953627 3.762258 2.420058 30 C 5.120031 4.128586 3.772886 2.484439 1.398628 31 C 8.822948 7.722898 6.621439 5.702782 4.228332 32 H 6.331517 7.342501 9.050886 9.478829 10.911691 33 H 5.010692 6.458488 8.786999 8.609268 9.786044 34 H 2.952385 3.073164 4.322037 4.697040 6.031752 35 H 4.930175 5.374201 6.847953 6.425665 7.132365 36 H 1.084756 2.125568 4.475302 3.907859 4.939761 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307002 4.852672 2.724090 2.737088 2.160561 39 H 8.228584 6.869501 5.064283 4.650165 3.402000 40 H 6.932064 6.144216 5.894671 4.629253 3.402384 41 H 4.457882 3.726132 4.039134 2.673899 2.143534 42 H 2.759948 4.148506 6.475223 6.207036 7.351434 43 H 3.058080 4.073733 6.035756 6.087752 7.361580 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421101 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433682 2.452539 3.717616 32 H 11.926150 13.247692 13.643725 12.776345 11.401922 33 H 11.074122 12.194471 12.175073 11.023374 9.775629 34 H 6.937134 8.214104 8.682680 7.986776 6.666631 35 H 8.197525 9.055920 8.980076 8.023863 7.046016 36 H 6.270658 7.329711 7.304789 6.205603 4.916450 37 H 2.911666 4.247242 5.289120 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403056 2.154160 1.083850 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631901 9.740250 9.747618 8.640820 7.374798 43 H 8.487649 9.693517 9.917355 8.980524 7.666645 31 32 33 34 35 31 C 0.000000 32 H 15.054399 0.000000 33 H 13.461867 4.166399 0.000000 34 H 10.072969 5.610091 6.085664 0.000000 35 H 10.098864 8.022990 6.978773 4.187788 0.000000 36 H 8.618859 6.900891 4.882270 3.961428 5.184880 37 H 6.628395 9.737018 9.759627 5.032265 7.665610 38 H 4.579111 11.772877 11.295702 6.812633 8.525465 39 H 2.673605 14.052526 13.176732 8.981611 9.940895 40 H 2.673769 13.255208 11.196420 8.610047 8.217690 41 H 4.593547 10.782941 8.885403 6.287658 6.416791 42 H 11.050154 5.198662 2.576493 4.789632 6.248939 43 H 11.272799 4.796775 3.545925 4.768899 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545746 0.000000 38 H 6.634015 2.243057 0.000000 39 H 8.333283 4.693601 2.450813 0.000000 40 H 6.514213 6.336645 4.950915 4.297953 0.000000 41 H 4.097749 4.789947 4.289929 4.949505 2.475368 42 H 2.495268 7.476716 8.882235 10.717165 8.887339 43 H 3.194470 6.906361 8.551378 10.578064 9.394757 41 42 43 41 H 0.000000 42 H 6.536336 0.000000 43 H 7.010345 1.774698 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): 0.3202125 0.0637648 0.0616383 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 2859.4100495839 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000056 -0.000031 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2670. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3426 1148. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2670. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1155 225. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 A.U. after 4 cycles NFock= 4 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 -0.000000949 0.000000208 -0.000000528 2 9 0.000000486 0.000001882 -0.000000506 3 9 0.000001247 -0.000000098 0.000000640 4 8 -0.000000483 0.000000054 0.000000052 5 1 -0.000000397 0.000000029 -0.000000410 6 7 0.000000804 -0.000000168 0.000000534 7 7 0.000000040 -0.000000113 0.000000034 8 7 0.000000409 -0.000000358 0.000000258 9 7 -0.000000214 -0.000000296 -0.000000019 10 7 -0.000000363 -0.000000899 -0.000000917 11 6 0.000000389 -0.000000023 0.000000071 12 6 0.000000968 -0.000000354 0.000000838 13 6 0.000000204 -0.000000716 0.000000492 14 6 0.000000171 -0.000000067 -0.000000016 15 6 0.000000257 0.000000130 0.000000050 16 6 0.000000384 0.000000791 -0.000000177 17 6 0.000000976 0.000001525 -0.000000127 18 6 0.000001178 0.000001048 0.000000098 19 6 0.000001389 0.000001018 0.000000400 20 6 0.000001462 0.000000224 0.000000458 21 6 0.000000099 -0.000000323 0.000000293 22 6 -0.000000360 -0.000000183 -0.000000214 23 6 -0.000001267 0.000000095 -0.000000590 24 6 -0.000000667 -0.000000127 -0.000000258 25 6 -0.000000748 -0.000000207 -0.000000226 26 6 -0.000001142 -0.000000056 -0.000000459 27 6 -0.000001112 -0.000000192 -0.000000570 28 6 -0.000000667 -0.000000342 -0.000000138 29 6 -0.000000247 -0.000000610 0.000000067 30 6 -0.000000282 -0.000000412 0.000000019 31 6 -0.000000972 -0.000000199 0.000000773 32 1 0.000000233 0.000000312 -0.000000062 33 1 0.000001218 -0.000000662 0.000000777 34 1 -0.000000087 0.000001033 -0.000000440 35 1 0.000001533 0.000001623 0.000000097 36 1 0.000000387 -0.000000501 0.000000367 37 1 -0.000001603 0.000000134 -0.000000799 38 1 -0.000001561 -0.000000022 -0.000000763 39 1 -0.000001531 -0.000000142 -0.000000644 40 1 0.000000169 -0.000000633 0.000000348 41 1 0.000000128 -0.000000486 0.000000245 42 1 0.000000567 -0.000000886 0.000000603 43 1 -0.000000048 -0.000001034 0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001882 RMS 0.000000668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000942 RMS 0.000000080 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 106 107 109 111 116 117 118 124 160 192 DE= -4.59D-11 DEPred=-4.26D-12 R= 1.08D+01 Trust test= 1.08D+01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 -1 -1 Eigenvalues --- 0.00052 0.00231 0.00238 0.00339 0.00746 Eigenvalues --- 0.01047 0.01165 0.01477 0.01656 0.01795 Eigenvalues --- 0.01861 0.01882 0.01964 0.02021 0.02036 Eigenvalues --- 0.02122 0.02158 0.02169 0.02188 0.02208 Eigenvalues --- 0.02224 0.02233 0.02301 0.02307 0.02419 Eigenvalues --- 0.02467 0.02536 0.02576 0.02610 0.02793 Eigenvalues --- 0.02817 0.03295 0.03666 0.03903 0.05530 Eigenvalues --- 0.05570 0.05681 0.06337 0.06744 0.07066 Eigenvalues --- 0.07322 0.07885 0.08977 0.09857 0.12442 Eigenvalues --- 0.12834 0.13121 0.15123 0.15707 0.15839 Eigenvalues --- 0.15914 0.15949 0.16002 0.16013 0.16100 Eigenvalues --- 0.16389 0.17320 0.19134 0.20286 0.20997 Eigenvalues --- 0.21916 0.22222 0.22654 0.22792 0.23569 Eigenvalues --- 0.23986 0.24035 0.24260 0.24397 0.24759 Eigenvalues --- 0.24991 0.25238 0.25648 0.26281 0.28206 Eigenvalues --- 0.28674 0.29612 0.30222 0.31485 0.31654 Eigenvalues --- 0.32954 0.33546 0.34322 0.34966 0.35011 Eigenvalues --- 0.35179 0.35318 0.35381 0.35425 0.35480 Eigenvalues --- 0.35497 0.35569 0.35637 0.35743 0.35933 Eigenvalues --- 0.36011 0.36142 0.36437 0.40648 0.40791 Eigenvalues --- 0.42422 0.42771 0.44147 0.46127 0.46413 Eigenvalues --- 0.46981 0.47045 0.48247 0.49287 0.49955 Eigenvalues --- 0.50657 0.51037 0.51569 0.52780 0.53551 Eigenvalues --- 0.55496 0.55689 0.56975 0.59773 0.60798 Eigenvalues --- 0.64650 0.66385 1.32014 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-3.92389309D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.86497 0.13503 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003055 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 -0.00000 -0.00000 -0.00000 3.29531 R2 3.24083 0.00000 0.00000 0.00000 0.00000 3.24083 R3 2.54101 0.00000 0.00000 0.00000 0.00000 2.54101 R4 2.55794 -0.00000 -0.00000 -0.00000 -0.00000 2.55794 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60610 -0.00000 0.00000 0.00000 0.00000 2.60610 R7 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R8 2.49689 0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53144 -0.00000 -0.00000 -0.00000 -0.00000 2.53144 R12 2.74701 0.00000 -0.00000 0.00000 0.00000 2.74701 R13 2.45495 -0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60338 -0.00000 -0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 -0.00000 -0.00000 -0.00000 -0.00000 2.86524 R19 2.05061 -0.00000 -0.00000 -0.00000 -0.00000 2.05061 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96306 0.00000 -0.00000 -0.00000 -0.00000 2.96306 R22 2.77293 -0.00000 0.00000 0.00000 0.00000 2.77293 R23 2.79377 -0.00000 0.00000 0.00000 0.00000 2.79377 R24 2.77556 0.00000 0.00000 0.00000 0.00000 2.77556 R25 2.98648 0.00000 0.00000 0.00000 0.00000 2.98648 R26 2.54024 -0.00000 -0.00000 -0.00000 -0.00000 2.54024 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73281 -0.00000 -0.00000 -0.00000 -0.00000 2.73281 R29 2.54925 0.00000 -0.00000 0.00000 0.00000 2.54925 R30 2.05726 0.00000 0.00000 0.00000 0.00000 2.05726 R31 2.51985 0.00000 0.00000 0.00000 0.00000 2.51985 R32 2.79168 -0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 -0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 -0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R41 2.64280 -0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 -0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70927 0.00000 0.00000 0.00000 0.00000 2.70927 R45 2.61590 0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 0.00000 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2.12019 A59 2.08866 -0.00000 -0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 -0.00000 0.00000 0.00000 0.00000 2.07433 A61 2.10874 0.00000 0.00000 -0.00000 -0.00000 2.10874 A62 2.10157 -0.00000 -0.00000 -0.00000 -0.00000 2.10157 A63 2.07288 0.00000 -0.00000 0.00000 0.00000 2.07288 A64 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A65 2.09876 -0.00000 0.00000 0.00000 0.00000 2.09876 A66 2.09412 -0.00000 -0.00000 -0.00000 -0.00000 2.09412 A67 2.09399 -0.00000 -0.00000 -0.00000 -0.00000 2.09399 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A70 2.09018 0.00000 0.00000 0.00000 0.00000 2.09018 A71 2.09368 -0.00000 -0.00000 -0.00000 -0.00000 2.09368 A72 2.09932 -0.00000 0.00000 -0.00000 -0.00000 2.09932 A73 2.10883 -0.00000 -0.00000 -0.00000 -0.00000 2.10883 A74 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A75 2.09791 0.00000 -0.00000 0.00000 0.00000 2.09791 A76 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A77 3.14184 0.00000 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0.00001 0.00001 3.04230 D55 -2.52081 0.00000 0.00000 0.00000 0.00000 -2.52081 D56 0.49078 -0.00000 0.00000 0.00000 0.00000 0.49078 D57 1.19137 -0.00000 0.00000 0.00001 0.00001 1.19138 D58 -2.08022 -0.00000 0.00000 0.00001 0.00001 -2.08021 D59 -0.21488 -0.00000 -0.00000 0.00000 0.00000 -0.21488 D60 -2.56671 -0.00000 -0.00000 0.00000 0.00000 -2.56671 D61 2.31336 -0.00000 -0.00000 -0.00000 -0.00000 2.31336 D62 -0.03847 -0.00000 -0.00000 -0.00000 -0.00000 -0.03848 D63 3.13313 0.00000 -0.00000 -0.00000 -0.00000 3.13313 D64 -0.20401 -0.00000 0.00000 0.00000 0.00000 -0.20400 D65 -0.02304 -0.00000 0.00000 0.00000 0.00000 -0.02304 D66 2.92300 -0.00000 0.00000 0.00000 0.00000 2.92301 D67 -2.84901 0.00000 0.00000 0.00000 0.00000 -2.84901 D68 0.46869 0.00000 0.00000 0.00000 0.00000 0.46869 D69 0.48420 0.00000 0.00000 -0.00000 0.00000 0.48420 D70 -2.48129 0.00000 0.00000 -0.00000 -0.00000 -2.48129 D71 -0.25702 0.00000 -0.00000 0.00000 0.00000 -0.25702 D72 2.69608 0.00000 -0.00000 0.00000 0.00000 2.69608 D73 2.76701 -0.00000 -0.00000 -0.00000 -0.00000 2.76701 D74 -0.24008 -0.00000 -0.00000 -0.00000 -0.00000 -0.24008 D75 -0.09111 -0.00000 -0.00000 -0.00003 -0.00003 -0.09114 D76 3.02338 -0.00000 -0.00000 -0.00002 -0.00003 3.02335 D77 1.24787 -0.00000 -0.00000 -0.00003 -0.00003 1.24784 D78 -1.92083 -0.00000 -0.00000 -0.00002 -0.00003 -1.92085 D79 -2.68771 -0.00000 -0.00000 -0.00003 -0.00003 -2.68774 D80 0.42677 -0.00000 -0.00000 -0.00002 -0.00003 0.42675 D81 0.00534 0.00000 0.00000 0.00000 0.00000 0.00534 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13557 D83 3.13998 0.00000 0.00000 -0.00000 0.00000 3.13998 D84 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D85 3.14123 0.00000 0.00000 -0.00000 0.00000 3.14123 D86 -0.00037 0.00000 0.00000 -0.00000 0.00000 -0.00037 D87 -0.00107 0.00000 0.00000 -0.00000 0.00000 -0.00107 D88 3.14051 0.00000 0.00000 -0.00000 0.00000 3.14051 D89 -3.14150 -0.00000 -0.00000 -0.00000 -0.00000 -3.14150 D90 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D91 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D92 -3.14133 0.00000 0.00000 -0.00000 0.00000 -3.14133 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D95 0.00014 0.00000 -0.00000 0.00000 0.00000 0.00014 D96 -3.14151 -0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00023 0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 D100 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14158 -0.00000 -0.00000 0.00000 0.00000 3.14158 D104 0.00019 0.00000 -0.00000 0.00000 0.00000 0.00019 D105 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-6.958058D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732980 5.276220 7.319063 2 9 0 -1.124210 7.878414 3.771780 3 9 0 3.834150 9.718474 3.960918 4 8 0 3.139137 5.677428 4.877609 5 1 0 3.376322 5.429708 3.957941 6 7 0 5.318621 7.406518 0.969551 7 7 0 4.495096 6.001970 2.519045 8 7 0 4.997057 7.113098 3.110133 9 7 0 2.016961 7.547544 8.471805 10 7 0 -0.448114 9.374172 15.437732 11 6 0 4.708265 6.228160 1.237142 12 6 0 5.478263 7.936424 2.169362 13 6 0 4.934059 7.260091 4.554964 14 6 0 3.530425 6.987306 5.059259 15 6 0 2.380808 8.044519 4.920492 16 6 0 1.044589 7.520272 4.566442 17 6 0 0.090860 8.347830 4.105438 18 6 0 0.283463 9.778362 4.193781 19 6 0 1.558933 10.217532 4.182573 20 6 0 2.589596 9.395876 4.384302 21 6 0 3.039578 7.615156 6.291355 22 6 0 2.290476 6.927914 7.363239 23 6 0 1.089997 5.482137 8.895546 24 6 0 1.333193 6.743673 9.357342 25 6 0 0.942603 7.293541 10.668631 26 6 0 0.246650 6.522428 11.606426 27 6 0 -0.113161 7.052113 12.832601 28 6 0 0.221111 8.374172 13.142848 29 6 0 0.916081 9.154771 12.215174 30 6 0 1.270764 8.614329 10.991105 31 6 0 -0.149263 8.927519 14.412524 32 1 0 4.413416 5.519006 0.476985 33 1 0 5.925090 8.892317 2.399092 34 1 0 0.837683 6.466688 4.694708 35 1 0 -0.579336 10.398591 4.430565 36 1 0 3.646631 8.420320 6.691223 37 1 0 0.580412 4.667292 9.387220 38 1 0 -0.020240 5.496178 11.383083 39 1 0 -0.652092 6.446656 13.551917 40 1 0 1.174982 10.179344 12.455908 41 1 0 1.809027 9.212610 10.267105 42 1 0 5.278730 8.256708 4.810841 43 1 0 5.595404 6.522612 5.016228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245776 0.000000 3 F 5.951947 5.292157 0.000000 4 O 2.845864 4.923751 4.201597 0.000000 5 H 3.744499 5.126950 4.313134 0.981535 0.000000 6 N 7.596795 7.041680 4.061658 4.797169 4.075632 7 N 5.585353 6.055328 4.040822 2.739850 1.910382 8 N 5.634129 6.204305 2.977276 2.938875 2.485832 9 N 2.562884 5.662744 5.325713 4.204148 5.167984 10 N 9.352174 11.780867 12.254533 11.749488 12.726771 11 C 6.837271 6.570046 4.512796 4.002309 3.132786 12 C 6.900960 6.794392 3.014710 4.231924 3.728377 13 C 4.671498 6.139897 2.757959 2.414678 2.476546 14 C 3.356387 4.910937 2.959371 1.379088 1.913834 15 C 3.719718 3.692192 2.415597 2.485964 2.958848 16 C 3.617537 2.337401 3.602832 2.807139 3.190252 17 C 4.739065 1.344647 3.988955 4.125444 4.396755 18 C 5.669019 2.401964 3.558818 5.043823 5.341553 19 C 5.855290 3.583222 2.339830 4.857228 5.126073 20 C 5.130125 4.058353 1.353602 3.791069 4.065859 21 C 2.869496 4.873879 3.238244 2.400704 3.214716 22 C 1.743802 5.046000 4.663255 2.909003 3.875530 23 C 1.714972 6.074359 7.058858 4.514524 5.441505 24 C 2.543192 6.206849 6.650235 4.946344 5.920676 25 C 3.989221 7.223596 7.696412 6.400977 7.377684 26 C 4.705708 8.068434 9.029876 7.372752 8.335958 27 C 6.079567 9.154424 10.069633 8.703396 9.673070 28 C 6.767535 9.480115 9.958366 9.170686 10.148288 29 C 6.299396 8.779680 8.773006 8.418655 9.386734 30 C 4.984026 7.641736 7.563969 7.034987 8.002536 31 C 8.197073 10.736693 11.212906 10.596757 11.574227 32 H 7.352395 6.862054 5.487154 4.584144 3.633262 33 H 7.406487 7.252924 2.737493 4.923423 4.573388 34 H 3.017617 2.587236 4.482340 2.439892 2.839515 35 H 6.318933 2.661236 4.490209 6.026298 6.368705 36 H 3.733846 5.619407 3.029016 3.327192 4.060499 37 H 2.444684 6.689560 8.096048 5.282427 6.154304 38 H 4.431526 8.051443 9.368706 7.234342 8.165402 39 H 6.775467 9.895651 11.082347 9.497828 10.454983 40 H 7.123143 9.273329 8.913385 9.030823 9.981000 41 H 4.918526 7.250738 6.642666 6.581289 7.521456 42 H 5.267526 6.497723 2.223947 3.351866 3.512622 43 H 4.666354 6.967070 3.798582 2.601308 2.690489 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197845 6.630634 6.149572 0.000000 10 N 15.698890 14.237258 13.664993 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830980 15.431863 12 C 1.321300 2.197955 1.339581 7.200877 14.602694 13 C 3.608950 2.433212 1.453655 4.892211 12.323626 14 C 4.483202 2.890357 2.442524 3.774905 11.368315 15 C 4.964647 3.795940 3.315072 3.604330 10.971924 16 C 5.587299 4.289880 4.231859 4.024688 11.128793 17 C 6.168415 5.236124 5.156158 4.838955 11.391433 18 C 6.432271 5.899468 5.522309 5.126700 11.274973 19 C 5.688635 5.399939 4.754823 5.073079 11.463773 20 C 4.802671 4.316099 3.553935 4.522380 11.463265 21 C 5.793027 4.353300 3.768814 2.409291 9.945569 22 C 7.090696 5.402216 5.044679 1.299104 8.870258 23 C 9.187269 7.247392 7.169111 2.303199 7.766203 24 C 9.310104 7.570341 7.251758 1.377652 6.860300 25 C 10.641168 8.983546 8.579163 2.458619 5.385856 26 C 11.817344 10.044932 9.752038 3.743088 4.826390 27 C 13.052273 11.344967 10.983826 4.878465 3.505832 28 C 13.232919 11.694421 11.182815 5.072183 2.591207 29 C 12.202573 10.805759 10.184526 4.219944 3.506286 30 C 10.875454 9.433798 8.845828 2.835792 4.827462 31 C 14.591940 13.098998 12.550728 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589244 16.196318 33 H 2.149183 3.226976 2.128954 7.345728 14.520883 34 H 5.902448 4.280905 4.497680 4.101879 11.203539 35 H 7.464383 6.980977 6.605616 5.585772 11.055513 36 H 6.046560 4.896466 4.044340 2.566716 9.704544 37 H 10.040475 8.017353 8.055466 3.346268 7.734421 38 H 11.857255 9.960686 9.809659 4.102906 5.626907 39 H 13.960182 12.182592 11.890663 5.843230 3.488303 40 H 12.521769 11.278956 10.552423 4.848543 3.489128 41 H 10.100679 8.806566 8.111333 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954262 12.123377 43 H 4.151324 2.778068 2.083239 5.079051 12.379953 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070896 3.611981 1.516217 0.000000 15 C 4.720517 4.144228 2.695928 1.567984 0.000000 16 C 5.116280 5.057335 3.898180 2.589653 1.478400 17 C 5.834429 5.739491 4.984158 3.819870 2.449525 18 C 6.397228 5.871707 5.300961 4.368273 2.816590 19 C 5.874432 4.961615 4.502956 3.884549 2.437620 20 C 4.942450 3.921780 3.176037 2.672440 1.468761 21 C 5.500304 4.800127 2.594259 1.467374 1.580378 22 C 6.623023 6.177009 3.871083 2.617121 2.687374 23 C 8.502916 8.397735 6.064535 4.789396 4.902351 24 C 8.808775 8.382799 6.024596 4.833291 4.740816 25 C 10.211182 9.655210 7.301353 6.185115 5.972730 26 C 11.292239 10.882432 8.499356 7.339256 7.181442 27 C 12.584901 12.072725 9.697266 8.585148 8.355012 28 C 12.902937 12.175659 9.859250 8.844171 8.507650 29 C 11.977601 11.100280 8.855099 7.920847 7.522665 30 C 10.613672 9.797232 7.528453 6.552867 6.197518 31 C 14.299399 13.510971 11.215702 10.236605 9.863043 32 H 1.080589 3.137188 4.464567 4.892118 5.500405 33 H 3.150956 1.079889 2.879946 4.054624 4.431496 34 H 5.195486 5.483838 4.174844 2.766731 2.218505 35 H 7.453132 6.918801 6.345328 5.377941 3.813677 36 H 5.973244 4.902679 2.750856 2.174934 2.208852 37 H 9.268185 9.315237 7.001967 5.728550 5.882070 38 H 11.217607 11.003681 8.618566 7.404150 7.350113 39 H 13.432604 13.013962 10.621295 9.482140 9.287257 40 H 12.407927 11.373739 9.223752 8.393308 7.924266 41 H 9.942472 8.981391 6.797551 5.919193 5.502513 42 H 4.148706 2.668296 1.085134 2.174779 2.907748 43 H 3.892969 3.180759 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446140 0.000000 19 C 2.772565 2.378439 1.349006 0.000000 20 C 2.436824 2.723939 2.345387 1.333447 0.000000 21 C 2.638997 3.742991 4.083558 3.662189 2.647697 22 C 3.118525 4.179443 4.711542 4.633938 3.879997 23 C 4.785102 5.670592 6.419864 6.697461 6.157717 24 C 4.862008 5.630205 6.080596 6.236737 5.774414 25 C 6.107251 6.701678 6.966526 7.141325 6.828264 26 C 7.154982 7.721475 8.096281 8.395800 8.118200 27 C 8.359961 8.825185 9.067468 9.361558 9.174524 28 C 8.658060 9.038387 9.058778 9.245230 9.130484 29 C 7.822481 8.191457 8.070429 8.128062 8.011326 30 C 6.521075 6.991110 6.966589 7.000672 6.782329 31 C 10.017532 10.326167 10.263230 10.451505 10.406053 32 H 5.663719 6.312876 7.000942 6.629903 5.798583 33 H 5.513547 6.102976 5.986145 4.899013 3.914096 34 H 1.081342 2.108004 3.394890 3.853740 3.427200 35 H 3.307615 2.181855 1.088657 2.160202 3.324110 36 H 3.477844 4.397163 4.403680 3.725826 2.718624 37 H 5.620930 6.456257 7.292670 7.671442 7.171159 38 H 7.190091 7.817186 8.373495 8.753989 8.426259 39 H 9.207070 9.664492 9.977487 10.338894 10.161280 40 H 8.326544 8.617431 8.319756 8.282327 8.231997 41 H 5.995492 6.454927 6.287503 6.172029 5.937191 42 H 4.304650 5.236400 5.258221 4.251640 2.951454 43 H 4.680550 5.870346 6.284349 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365237 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447337 6.306966 5.211372 4.269111 2.794650 29 C 6.478526 5.512633 4.953627 3.762258 2.420057 30 C 5.120030 4.128586 3.772886 2.484439 1.398628 31 C 8.822947 7.722898 6.621440 5.702782 4.228332 32 H 6.331522 7.342506 9.050892 9.478835 10.911698 33 H 5.010691 6.458487 8.787000 8.609264 9.786038 34 H 2.952390 3.073174 4.322042 4.697064 6.031786 35 H 4.930171 5.374197 6.847938 6.425677 7.132397 36 H 1.084756 2.125567 4.475303 3.907855 4.939754 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228583 6.869501 5.064282 4.650165 3.402000 40 H 6.932063 6.144216 5.894671 4.629253 3.402384 41 H 4.457881 3.726132 4.039134 2.673899 2.143534 42 H 2.759947 4.148505 6.475225 6.207029 7.351421 43 H 3.058079 4.073731 6.035759 6.087740 7.361559 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397462 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433683 2.452539 3.717616 32 H 11.926158 13.247700 13.643734 12.776354 11.401930 33 H 11.074116 12.194463 12.175063 11.023363 9.775618 34 H 6.937165 8.214142 8.682726 7.986823 6.666674 35 H 8.197552 9.055962 8.980137 8.023933 7.046073 36 H 6.270652 7.329703 7.304778 6.205590 4.916438 37 H 2.911666 4.247242 5.289120 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631890 9.740235 9.747598 8.640797 7.374778 43 H 8.487631 9.693492 9.917321 8.980488 7.666613 31 32 33 34 35 31 C 0.000000 32 H 15.054409 0.000000 33 H 13.461855 4.166399 0.000000 34 H 10.073018 5.610094 6.085659 0.000000 35 H 10.098936 8.023012 6.978775 4.187789 0.000000 36 H 8.618848 6.900894 4.882269 3.961432 5.184874 37 H 6.628396 9.737023 9.759628 5.032264 7.665588 38 H 4.579111 11.772884 11.295699 6.812656 8.525477 39 H 2.673605 14.052535 13.176725 8.981647 9.940933 40 H 2.673769 13.255217 11.196406 8.610099 8.217775 41 H 4.593547 10.782949 8.885392 6.287702 6.416855 42 H 11.050132 5.198662 2.576492 4.789630 6.248936 43 H 11.272762 4.796774 3.545926 4.768901 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634011 2.243057 0.000000 39 H 8.333276 4.693602 2.450813 0.000000 40 H 6.514200 6.336645 4.950915 4.297953 0.000000 41 H 4.097736 4.789948 4.289929 4.949505 2.475368 42 H 2.495267 7.476720 8.882229 10.717152 8.887313 43 H 3.194468 6.906369 8.551367 10.578042 9.394714 41 42 43 41 H 0.000000 42 H 6.536314 0.000000 43 H 7.010310 1.774698 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): 0.3202111 0.0637646 0.0616382 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 2859.4092045285 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000029 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 253. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2754 146. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 468. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2052 692. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000000969 -0.000000035 -0.000000459 2 9 0.000000703 0.000001948 -0.000000409 3 9 0.000001184 -0.000000187 0.000000706 4 8 -0.000000436 -0.000000095 -0.000000352 5 1 -0.000000432 0.000000069 -0.000000152 6 7 0.000000857 -0.000000072 0.000000280 7 7 0.000000105 0.000000093 0.000000097 8 7 0.000000433 -0.000000571 0.000000272 9 7 -0.000000431 -0.000000208 -0.000000019 10 7 -0.000000719 -0.000000569 -0.000000117 11 6 0.000000251 -0.000000038 0.000000290 12 6 0.000000910 -0.000000480 0.000000833 13 6 0.000000299 -0.000000643 0.000000272 14 6 0.000000125 -0.000000233 0.000000086 15 6 0.000000613 0.000000506 0.000000169 16 6 0.000000337 0.000000894 -0.000000201 17 6 0.000000507 0.000001262 -0.000000264 18 6 0.000001407 0.000001386 0.000000117 19 6 0.000001741 0.000000541 0.000000448 20 6 0.000001064 0.000000520 0.000000258 21 6 0.000000110 -0.000000183 0.000000156 22 6 -0.000000338 -0.000000139 -0.000000034 23 6 -0.000001071 0.000000106 -0.000000547 24 6 -0.000000732 -0.000000137 -0.000000354 25 6 -0.000000689 -0.000000207 -0.000000260 26 6 -0.000001131 -0.000000130 -0.000000539 27 6 -0.000001159 -0.000000144 -0.000000405 28 6 -0.000000724 -0.000000410 -0.000000148 29 6 -0.000000287 -0.000000479 0.000000140 30 6 -0.000000249 -0.000000498 0.000000029 31 6 -0.000000602 -0.000000502 -0.000000132 32 1 0.000000157 0.000000335 -0.000000075 33 1 0.000001284 -0.000000637 0.000000851 34 1 -0.000000114 0.000000876 -0.000000415 35 1 0.000001478 0.000001599 0.000000139 36 1 0.000000383 -0.000000546 0.000000406 37 1 -0.000001536 0.000000165 -0.000000823 38 1 -0.000001527 0.000000015 -0.000000732 39 1 -0.000001512 -0.000000132 -0.000000671 40 1 0.000000113 -0.000000660 0.000000313 41 1 0.000000114 -0.000000490 0.000000239 42 1 0.000000604 -0.000000848 0.000000646 43 1 -0.000000123 -0.000001038 0.000000362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001948 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000447 RMS 0.000000099 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 106 109 111 116 117 118 124 160 193 DE= 3.14D-11 DEPred=-6.96D-12 R=-4.51D+00 Trust test=-4.51D+00 RLast= 7.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 -1 Eigenvalues --- 0.00032 0.00110 0.00206 0.00339 0.00731 Eigenvalues --- 0.01049 0.01253 0.01452 0.01668 0.01786 Eigenvalues --- 0.01871 0.01894 0.01957 0.02000 0.02034 Eigenvalues --- 0.02118 0.02152 0.02169 0.02188 0.02203 Eigenvalues --- 0.02226 0.02234 0.02278 0.02306 0.02416 Eigenvalues --- 0.02451 0.02518 0.02572 0.02666 0.02792 Eigenvalues --- 0.02920 0.03261 0.03597 0.03981 0.05500 Eigenvalues --- 0.05584 0.05779 0.06507 0.06724 0.07055 Eigenvalues --- 0.07272 0.07836 0.09037 0.09831 0.12386 Eigenvalues --- 0.12889 0.13883 0.15012 0.15713 0.15839 Eigenvalues --- 0.15920 0.15950 0.16002 0.16013 0.16104 Eigenvalues --- 0.16432 0.17363 0.19351 0.20370 0.21092 Eigenvalues --- 0.21872 0.22132 0.22641 0.22780 0.23616 Eigenvalues --- 0.23952 0.24151 0.24279 0.24379 0.24981 Eigenvalues --- 0.25066 0.25309 0.25636 0.26290 0.28248 Eigenvalues --- 0.28655 0.29649 0.30295 0.31504 0.31644 Eigenvalues --- 0.32953 0.33816 0.34372 0.34986 0.35032 Eigenvalues --- 0.35192 0.35347 0.35390 0.35476 0.35481 Eigenvalues --- 0.35493 0.35573 0.35633 0.35749 0.35899 Eigenvalues --- 0.36010 0.36124 0.36405 0.40513 0.40562 Eigenvalues --- 0.42249 0.42770 0.43941 0.46127 0.46604 Eigenvalues --- 0.46983 0.47193 0.48258 0.49284 0.49892 Eigenvalues --- 0.50652 0.51124 0.51744 0.52886 0.53616 Eigenvalues --- 0.55107 0.55780 0.57073 0.59712 0.60982 Eigenvalues --- 0.64646 0.66201 1.36449 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-2.59917144D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.02065 0.97935 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003224 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.24083 -0.00000 -0.00000 0.00000 0.00000 3.24083 R3 2.54101 -0.00000 -0.00000 0.00000 0.00000 2.54101 R4 2.55794 -0.00000 0.00000 -0.00000 -0.00000 2.55794 R5 1.85483 -0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60610 0.00000 -0.00000 -0.00000 -0.00000 2.60610 R7 2.55824 0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56053 -0.00000 -0.00000 0.00000 0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 0.00000 0.00000 2.49263 R11 2.53144 -0.00000 0.00000 -0.00000 -0.00000 2.53144 R12 2.74701 -0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 0.00000 -0.00000 0.00000 0.00000 2.45495 R14 2.60338 -0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 0.00000 0.00000 -0.00000 -0.00000 2.05061 R20 2.06492 0.00000 -0.00000 0.00000 0.00000 2.06492 R21 2.96306 0.00000 0.00000 -0.00000 0.00000 2.96306 R22 2.77293 0.00000 -0.00000 0.00000 -0.00000 2.77293 R23 2.79377 0.00000 -0.00000 -0.00000 -0.00000 2.79377 R24 2.77556 -0.00000 -0.00000 -0.00000 -0.00000 2.77556 R25 2.98648 -0.00000 -0.00000 0.00000 0.00000 2.98648 R26 2.54024 0.00000 0.00000 0.00000 0.00000 2.54024 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73281 0.00000 0.00000 -0.00000 -0.00000 2.73281 R29 2.54925 0.00000 -0.00000 0.00000 0.00000 2.54925 R30 2.05726 0.00000 -0.00000 0.00000 0.00000 2.05726 R31 2.51985 -0.00000 -0.00000 0.00000 0.00000 2.51985 R32 2.79168 0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 -0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 0.00000 -0.00000 0.00000 0.00000 2.04781 R41 2.64280 -0.00000 -0.00000 0.00000 0.00000 2.64280 R42 2.04793 -0.00000 -0.00000 0.00000 0.00000 2.04793 R43 2.64082 -0.00000 -0.00000 0.00000 0.00000 2.64082 R44 2.70927 -0.00000 -0.00000 0.00000 0.00000 2.70927 R45 2.61590 0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 -0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04566 0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 -0.00000 -0.00000 0.00000 0.00000 1.55364 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 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3.04230 D55 -2.52081 0.00000 -0.00000 0.00000 -0.00000 -2.52081 D56 0.49078 0.00000 -0.00000 0.00000 -0.00000 0.49078 D57 1.19138 0.00000 -0.00001 -0.00000 -0.00001 1.19137 D58 -2.08021 0.00000 -0.00001 0.00000 -0.00001 -2.08022 D59 -0.21488 0.00000 -0.00000 -0.00000 -0.00000 -0.21488 D60 -2.56671 0.00000 -0.00000 -0.00000 -0.00000 -2.56671 D61 2.31336 0.00000 0.00000 -0.00000 0.00000 2.31336 D62 -0.03848 0.00000 0.00000 -0.00000 0.00000 -0.03848 D63 3.13313 0.00000 0.00000 -0.00000 -0.00000 3.13313 D64 -0.20400 0.00000 -0.00000 -0.00000 -0.00000 -0.20401 D65 -0.02304 0.00000 -0.00000 0.00000 0.00000 -0.02304 D66 2.92301 0.00000 -0.00000 0.00000 0.00000 2.92301 D67 -2.84901 -0.00000 -0.00000 0.00000 -0.00000 -2.84901 D68 0.46869 -0.00000 -0.00000 -0.00000 -0.00000 0.46869 D69 0.48420 -0.00000 -0.00000 -0.00000 -0.00000 0.48420 D70 -2.48129 0.00000 0.00000 -0.00000 -0.00000 -2.48129 D71 -0.25702 -0.00000 -0.00000 0.00000 0.00000 -0.25702 D72 2.69608 -0.00000 -0.00000 0.00000 0.00000 2.69608 D73 2.76701 0.00000 0.00000 -0.00000 0.00000 2.76701 D74 -0.24008 0.00000 0.00000 -0.00000 0.00000 -0.24008 D75 -0.09114 0.00000 0.00003 -0.00005 -0.00002 -0.09116 D76 3.02335 0.00000 0.00003 -0.00004 -0.00002 3.02333 D77 1.24784 0.00000 0.00003 -0.00005 -0.00001 1.24783 D78 -1.92085 0.00000 0.00003 -0.00004 -0.00001 -1.92087 D79 -2.68774 0.00000 0.00003 -0.00004 -0.00001 -2.68776 D80 0.42675 0.00000 0.00003 -0.00004 -0.00001 0.42673 D81 0.00534 -0.00000 -0.00000 0.00001 0.00000 0.00534 D82 -3.13557 -0.00000 -0.00000 0.00001 0.00000 -3.13557 D83 3.13998 0.00000 -0.00000 0.00001 0.00001 3.13998 D84 -0.00094 -0.00000 -0.00000 0.00001 0.00001 -0.00093 D85 3.14123 0.00000 -0.00000 0.00006 0.00006 3.14129 D86 -0.00037 0.00000 -0.00000 0.00006 0.00005 -0.00032 D87 -0.00107 0.00000 -0.00000 0.00006 0.00006 -0.00101 D88 3.14051 0.00000 -0.00000 0.00006 0.00005 3.14057 D89 -3.14150 0.00000 0.00000 -0.00000 0.00000 -3.14150 D90 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D91 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D92 -3.14133 -0.00000 -0.00000 0.00001 0.00001 -3.14132 D93 -3.14144 -0.00000 -0.00000 0.00000 0.00000 -3.14144 D94 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D95 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D96 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00023 0.00000 0.00000 -0.00000 -0.00000 -0.00023 D98 3.14149 -0.00000 -0.00000 0.00000 0.00000 3.14149 D99 3.14121 0.00000 0.00000 -0.00001 -0.00001 3.14120 D100 -0.00026 0.00000 0.00000 -0.00000 -0.00000 -0.00026 D101 0.00011 -0.00000 -0.00000 0.00000 0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 0.00000 0.00000 -3.14127 D103 3.14158 0.00000 -0.00000 -0.00000 -0.00000 3.14158 D104 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 0.00000 0.00000 3.14140 D111 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00005 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=-1.334413D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732936 5.276233 7.319049 2 9 0 -1.124203 7.878431 3.771740 3 9 0 3.834162 9.718473 3.960929 4 8 0 3.139122 5.677430 4.877608 5 1 0 3.376317 5.429707 3.957943 6 7 0 5.318634 7.406513 0.969564 7 7 0 4.495107 6.001962 2.519055 8 7 0 4.997061 7.113091 3.110145 9 7 0 2.016951 7.547545 8.471805 10 7 0 -0.448074 9.374160 15.437753 11 6 0 4.708283 6.228151 1.237152 12 6 0 5.478267 7.936420 2.169376 13 6 0 4.934055 7.260084 4.554976 14 6 0 3.530416 6.987306 5.059261 15 6 0 2.380804 8.044523 4.920486 16 6 0 1.044587 7.520281 4.566425 17 6 0 0.090866 8.347843 4.105409 18 6 0 0.283474 9.778374 4.193751 19 6 0 1.558945 10.217540 4.182556 20 6 0 2.589603 9.395880 4.384298 21 6 0 3.039564 7.615158 6.291353 22 6 0 2.290455 6.927919 7.363235 23 6 0 1.089959 5.482148 8.895535 24 6 0 1.333175 6.743676 9.357339 25 6 0 0.942597 7.293541 10.668633 26 6 0 0.246695 6.522410 11.606450 27 6 0 -0.113106 7.052091 12.832631 28 6 0 0.221127 8.374164 13.142860 29 6 0 0.916049 9.154781 12.215164 30 6 0 1.270722 8.614342 10.991091 31 6 0 -0.149235 8.927508 14.412541 32 1 0 4.413441 5.518996 0.476994 33 1 0 5.925087 8.892315 2.399108 34 1 0 0.837674 6.466699 4.694691 35 1 0 -0.579326 10.398607 4.430524 36 1 0 3.646618 8.420319 6.691225 37 1 0 0.580359 4.667309 9.387202 38 1 0 -0.020161 5.496147 11.383124 39 1 0 -0.651998 6.446620 13.551964 40 1 0 1.174922 10.179364 12.455885 41 1 0 1.808948 9.212636 10.267074 42 1 0 5.278728 8.256699 4.810854 43 1 0 5.595393 6.522603 5.016243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245768 0.000000 3 F 5.951943 5.292158 0.000000 4 O 2.845866 4.923748 4.201597 0.000000 5 H 3.744501 5.126949 4.313136 0.981535 0.000000 6 N 7.596794 7.041665 4.061660 4.797166 4.075630 7 N 5.585357 6.055329 4.040830 2.739852 1.910384 8 N 5.634131 6.204299 2.977277 2.938875 2.485830 9 N 2.562883 5.662769 5.325710 4.204148 5.167985 10 N 9.352174 11.780926 12.254533 11.749487 12.726771 11 C 6.837273 6.570042 4.512803 4.002309 3.132786 12 C 6.900959 6.794376 3.014706 4.231921 3.728374 13 C 4.671502 6.139894 2.757958 2.414678 2.476544 14 C 3.356389 4.910936 2.959370 1.379088 1.913834 15 C 3.719714 3.692192 2.415597 2.485964 2.958851 16 C 3.617529 2.337401 3.602833 2.807137 3.190254 17 C 4.739057 1.344647 3.988956 4.125442 4.396755 18 C 5.669013 2.401964 3.558818 5.043821 5.341553 19 C 5.855286 3.583223 2.339829 4.857227 5.126074 20 C 5.130120 4.058354 1.353601 3.791069 4.065861 21 C 2.869496 4.873882 3.238240 2.400704 3.214716 22 C 1.743802 5.046009 4.663251 2.909003 3.875532 23 C 1.714972 6.074369 7.058855 4.514526 5.441507 24 C 2.543192 6.206875 6.650233 4.946344 5.920678 25 C 3.989221 7.223635 7.696411 6.400977 7.377685 26 C 4.705708 8.068510 9.029880 7.372751 8.335959 27 C 6.079566 9.154501 10.069638 8.703394 9.673070 28 C 6.767534 9.480167 9.958366 9.170685 10.148288 29 C 6.299396 8.779699 8.773000 8.418656 9.386735 30 C 4.984025 7.641745 7.563961 7.034988 8.002537 31 C 8.197073 10.736749 11.212907 10.596757 11.574228 32 H 7.352398 6.862054 5.487165 4.584145 3.633263 33 H 7.406484 7.252902 2.737479 4.923419 4.573385 34 H 3.017608 2.587236 4.482342 2.439891 2.839517 35 H 6.318928 2.661236 4.490209 6.026297 6.368706 36 H 3.733848 5.619410 3.029009 3.327191 4.060499 37 H 2.444684 6.689563 8.096045 5.282429 6.154307 38 H 4.431525 8.051543 9.368715 7.234340 8.165402 39 H 6.775466 9.895749 11.082356 9.497826 10.454983 40 H 7.123142 9.273330 8.913375 9.030824 9.981002 41 H 4.918526 7.250714 6.642652 6.581291 7.521458 42 H 5.267529 6.497721 2.223944 3.351865 3.512621 43 H 4.666362 6.967068 3.798580 2.601308 2.690486 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184397 1.354974 0.000000 9 N 8.197842 6.630636 6.149569 0.000000 10 N 15.698886 14.237258 13.664985 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830982 15.431864 12 C 1.321300 2.197955 1.339581 7.200871 14.602685 13 C 3.608950 2.433212 1.453655 4.892206 12.323614 14 C 4.483200 2.890360 2.442524 3.774904 11.368313 15 C 4.964643 3.795946 3.315072 3.604337 10.971936 16 C 5.587292 4.289885 4.231856 4.024702 11.128821 17 C 6.168402 5.236127 5.156153 4.838977 11.391479 18 C 6.432258 5.899471 5.522304 5.126723 11.275022 19 C 5.688625 5.399943 4.754820 5.073096 11.463806 20 C 4.802666 4.316105 3.553934 4.522388 11.463281 21 C 5.793024 4.353303 3.768813 2.409290 9.945568 22 C 7.090694 5.402219 5.044678 1.299104 8.870258 23 C 9.187267 7.247395 7.169111 2.303199 7.766203 24 C 9.310102 7.570343 7.251756 1.377652 6.860300 25 C 10.641165 8.983548 8.579159 2.458619 5.385856 26 C 11.817341 10.044931 9.752030 3.743088 4.826392 27 C 13.052270 11.344966 10.983818 4.878464 3.505833 28 C 13.232916 11.694421 11.182809 5.072183 2.591207 29 C 12.202570 10.805761 10.184524 4.219944 3.506285 30 C 10.875451 9.433800 8.845827 2.835792 4.827461 31 C 14.591938 13.098998 12.550722 6.472171 1.157524 32 H 2.150516 2.099985 3.132928 8.589248 16.196324 33 H 2.149183 3.226976 2.128954 7.345719 14.520868 34 H 5.902442 4.280910 4.497678 4.101892 11.203564 35 H 7.464368 6.980980 6.605611 5.585800 11.055578 36 H 6.046556 4.896467 4.044339 2.566713 9.704538 37 H 10.040474 8.017356 8.055467 3.346268 7.734422 38 H 11.857253 9.960684 9.809648 4.102906 5.626909 39 H 13.960180 12.182590 11.890653 5.843230 3.488305 40 H 12.521765 11.278959 10.552422 4.848543 3.489127 41 H 10.100676 8.806570 8.111336 2.457393 5.644126 42 H 3.934453 3.309116 2.068716 4.954256 12.123363 43 H 4.151325 2.778065 2.083239 5.079042 12.379933 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481926 2.538638 0.000000 14 C 4.070897 3.611977 1.516217 0.000000 15 C 4.720521 4.144221 2.695929 1.567985 0.000000 16 C 5.116281 5.057325 3.898179 2.589652 1.478400 17 C 5.834427 5.739476 4.984156 3.819869 2.449524 18 C 6.397226 5.871692 5.300960 4.368273 2.816590 19 C 5.874433 4.961601 4.502956 3.884549 2.437620 20 C 4.942453 3.921770 3.176037 2.672440 1.468761 21 C 5.500305 4.800123 2.594259 1.467373 1.580379 22 C 6.623024 6.177005 3.871081 2.617121 2.687376 23 C 8.502918 8.397732 6.064535 4.789397 4.902352 24 C 8.808777 8.382794 6.024592 4.833290 4.740822 25 C 10.211184 9.655204 7.301346 6.185114 5.972739 26 C 11.292241 10.882424 8.499341 7.339253 7.181460 27 C 12.584903 12.072717 9.697250 8.585145 8.355031 28 C 12.902939 12.175651 9.859240 8.844170 8.507662 29 C 11.977602 11.100274 8.855096 7.920847 7.522666 30 C 10.613673 9.797227 7.528453 6.552867 6.197517 31 C 14.299401 13.510963 11.215691 10.236604 9.863056 32 H 1.080589 3.137188 4.464567 4.892120 5.500411 33 H 3.150956 1.079889 2.879946 4.054618 4.431483 34 H 5.195488 5.483831 4.174843 2.766731 2.218505 35 H 7.453129 6.918785 6.345327 5.377942 3.813678 36 H 5.973244 4.902674 2.750855 2.174934 2.208852 37 H 9.268188 9.315235 7.001969 5.728551 5.882069 38 H 11.217609 11.003672 8.618546 7.404147 7.350139 39 H 13.432607 13.013952 10.621276 9.482137 9.287281 40 H 12.407928 11.373734 9.223754 8.393309 7.924262 41 H 9.942474 8.981388 6.797560 5.919194 5.502500 42 H 4.148706 2.668296 1.085134 2.174778 2.907748 43 H 3.892967 3.180762 1.092710 2.117057 3.557949 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446140 0.000000 19 C 2.772566 2.378439 1.349006 0.000000 20 C 2.436825 2.723939 2.345387 1.333447 0.000000 21 C 2.638999 3.742994 4.083562 3.662192 2.647697 22 C 3.118529 4.179450 4.711550 4.633943 3.879998 23 C 4.785105 5.670599 6.419871 6.697465 6.157718 24 C 4.862022 5.630227 6.080617 6.236752 5.774421 25 C 6.107270 6.701709 6.966559 7.141347 6.828274 26 C 7.155022 7.721535 8.096343 8.395843 8.118222 27 C 8.360000 8.825246 9.067532 9.361602 9.174547 28 C 8.658085 9.038428 9.058822 9.245260 9.130498 29 C 7.822488 8.191471 8.070446 8.128072 8.011328 30 C 6.521076 6.991115 6.966596 7.000675 6.782327 31 C 10.017559 10.326211 10.263278 10.451538 10.406069 32 H 5.663724 6.312878 7.000944 6.629906 5.798590 33 H 5.513532 6.102955 5.986121 4.898991 3.914079 34 H 1.081343 2.108004 3.394889 3.853741 3.427200 35 H 3.307615 2.181854 1.088657 2.160202 3.324109 36 H 3.477846 4.397166 4.403684 3.725829 2.718624 37 H 5.620930 6.456259 7.292672 7.671443 7.171157 38 H 7.190145 7.817265 8.373574 8.754044 8.426289 39 H 9.207119 9.664569 9.977567 10.338950 10.161309 40 H 8.326540 8.617429 8.319755 8.282324 8.231991 41 H 5.995474 6.454904 6.287478 6.172008 5.937176 42 H 4.304650 5.236399 5.258220 4.251640 2.951453 43 H 4.680549 5.870345 6.284348 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864287 3.588323 2.539042 1.474583 0.000000 26 C 6.102825 4.727185 3.023624 2.507569 1.399437 27 C 7.283178 5.975518 4.405997 3.776837 2.419854 28 C 7.447337 6.306966 5.211372 4.269111 2.794649 29 C 6.478525 5.512633 4.953626 3.762258 2.420057 30 C 5.120030 4.128586 3.772886 2.484439 1.398628 31 C 8.822947 7.722899 6.621440 5.702782 4.228332 32 H 6.331525 7.342509 9.050896 9.478840 10.911703 33 H 5.010684 6.458480 8.786994 8.609256 9.786028 34 H 2.952391 3.073178 4.322045 4.697076 6.031804 35 H 4.930176 5.374208 6.847949 6.425705 7.132439 36 H 1.084756 2.125567 4.475303 3.907853 4.939750 37 H 4.931712 3.482992 1.079533 2.208829 2.944550 38 H 6.307000 4.852672 2.724089 2.737088 2.160561 39 H 8.228583 6.869501 5.064282 4.650165 3.402000 40 H 6.932062 6.144216 5.894671 4.629253 3.402384 41 H 4.457881 3.726133 4.039134 2.673899 2.143534 42 H 2.759947 4.148503 6.475225 6.207024 7.351413 43 H 3.058079 4.073729 6.035760 6.087733 7.361547 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421101 1.397462 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452470 1.433683 2.452539 3.717616 32 H 11.926165 13.247708 13.643740 12.776358 11.401933 33 H 11.074103 12.194450 12.175051 11.023353 9.775610 34 H 6.937203 8.214179 8.682748 7.986830 6.666675 35 H 8.197630 9.056044 8.980195 8.023956 7.046085 36 H 6.270644 7.329695 7.304773 6.205590 4.916439 37 H 2.911665 4.247241 5.289120 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867033 40 H 3.867358 3.403056 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631873 9.740218 9.747586 8.640794 7.374777 43 H 8.487604 9.693464 9.917304 8.980484 7.666614 31 32 33 34 35 31 C 0.000000 32 H 15.054416 0.000000 33 H 13.461843 4.166399 0.000000 34 H 10.073042 5.610100 6.085646 0.000000 35 H 10.098999 8.023012 6.978750 4.187789 0.000000 36 H 8.618843 6.900896 4.882261 3.961433 5.184881 37 H 6.628396 9.737027 9.759624 5.032264 7.665593 38 H 4.579111 11.772893 11.295684 6.812708 8.525575 39 H 2.673606 14.052544 13.176709 8.981693 9.941034 40 H 2.673769 13.255220 11.196398 8.610096 8.217777 41 H 4.593547 10.782950 8.885387 6.287686 6.416829 42 H 11.050120 5.198662 2.576492 4.789630 6.248937 43 H 11.272744 4.796771 3.545932 4.768901 7.313934 36 37 38 39 40 36 H 0.000000 37 H 5.545748 0.000000 38 H 6.634001 2.243056 0.000000 39 H 8.333266 4.693601 2.450813 0.000000 40 H 6.514201 6.336645 4.950915 4.297953 0.000000 41 H 4.097742 4.789948 4.289929 4.949505 2.475368 42 H 2.495265 7.476721 8.882207 10.717131 8.887314 43 H 3.194467 6.906372 8.551330 10.578006 9.394719 41 42 43 41 H 0.000000 42 H 6.536323 0.000000 43 H 7.010326 1.774698 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): 0.3202103 0.0637646 0.0616382 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 2859.4087379587 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000057 0.000038 -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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 343. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1212 343. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3045. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1155 225. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000001004 -0.000000026 -0.000000555 2 9 0.000000652 0.000001941 -0.000000432 3 9 0.000001518 -0.000000028 0.000000593 4 8 -0.000000321 -0.000000128 -0.000000318 5 1 -0.000000464 0.000000070 -0.000000141 6 7 0.000001034 -0.000000032 0.000000337 7 7 0.000000205 -0.000000092 0.000000189 8 7 0.000000450 -0.000000513 0.000000269 9 7 -0.000000330 -0.000000195 0.000000007 10 7 -0.000000835 -0.000000510 0.000000278 11 6 0.000000162 0.000000078 0.000000253 12 6 0.000000897 -0.000000465 0.000000609 13 6 0.000000216 -0.000000563 0.000000248 14 6 -0.000000003 -0.000000214 0.000000204 15 6 0.000000450 0.000000185 0.000000215 16 6 0.000000330 0.000000970 -0.000000231 17 6 0.000000819 0.000001117 -0.000000176 18 6 0.000001267 0.000001530 0.000000098 19 6 0.000001475 0.000000745 0.000000371 20 6 0.000000926 0.000000270 0.000000552 21 6 0.000000074 -0.000000209 0.000000021 22 6 -0.000000403 -0.000000168 -0.000000058 23 6 -0.000001089 0.000000044 -0.000000650 24 6 -0.000000712 -0.000000046 -0.000000318 25 6 -0.000000664 -0.000000212 -0.000000262 26 6 -0.000001237 -0.000000140 -0.000000575 27 6 -0.000001158 -0.000000043 -0.000000308 28 6 -0.000000823 -0.000000469 0.000000014 29 6 -0.000000325 -0.000000476 0.000000283 30 6 -0.000000170 -0.000000522 0.000000060 31 6 -0.000000350 -0.000000568 -0.000000763 32 1 0.000000178 0.000000323 -0.000000029 33 1 0.000001249 -0.000000745 0.000000860 34 1 -0.000000063 0.000001077 -0.000000448 35 1 0.000001540 0.000001522 0.000000136 36 1 0.000000371 -0.000000532 0.000000436 37 1 -0.000001532 0.000000172 -0.000000823 38 1 -0.000001561 0.000000053 -0.000000750 39 1 -0.000001509 -0.000000105 -0.000000703 40 1 0.000000142 -0.000000700 0.000000320 41 1 0.000000116 -0.000000501 0.000000218 42 1 0.000000634 -0.000000854 0.000000668 43 1 -0.000000149 -0.000001040 0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001941 RMS 0.000000661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000388 RMS 0.000000071 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 106 109 111 116 117 118 124 160 194 DE= -1.59D-11 DEPred=-1.33D-11 R= 1.19D+00 Trust test= 1.19D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00092 0.00193 0.00219 0.00333 0.00742 Eigenvalues --- 0.01018 0.01275 0.01468 0.01666 0.01805 Eigenvalues --- 0.01873 0.01890 0.01947 0.02018 0.02038 Eigenvalues --- 0.02119 0.02157 0.02169 0.02185 0.02204 Eigenvalues --- 0.02226 0.02233 0.02277 0.02300 0.02421 Eigenvalues --- 0.02463 0.02504 0.02581 0.02694 0.02788 Eigenvalues --- 0.02909 0.03374 0.03686 0.03899 0.05363 Eigenvalues --- 0.05594 0.05635 0.06157 0.06713 0.06958 Eigenvalues --- 0.07268 0.07819 0.09057 0.09798 0.12433 Eigenvalues --- 0.12938 0.13591 0.15047 0.15723 0.15845 Eigenvalues --- 0.15918 0.15950 0.16002 0.16013 0.16092 Eigenvalues --- 0.16378 0.17391 0.19361 0.20394 0.21032 Eigenvalues --- 0.21934 0.22191 0.22625 0.22733 0.23676 Eigenvalues --- 0.23864 0.24191 0.24219 0.24385 0.24912 Eigenvalues --- 0.24991 0.25375 0.25645 0.26321 0.28203 Eigenvalues --- 0.28687 0.29628 0.30100 0.31503 0.31702 Eigenvalues --- 0.32767 0.33541 0.34348 0.34992 0.35002 Eigenvalues --- 0.35156 0.35318 0.35356 0.35407 0.35479 Eigenvalues --- 0.35505 0.35557 0.35637 0.35712 0.35930 Eigenvalues --- 0.36007 0.36135 0.36386 0.40596 0.40997 Eigenvalues --- 0.42529 0.42770 0.44030 0.46126 0.46276 Eigenvalues --- 0.46989 0.47078 0.48275 0.49296 0.50166 Eigenvalues --- 0.50562 0.50993 0.51604 0.52909 0.53667 Eigenvalues --- 0.55427 0.55750 0.57005 0.59618 0.60966 Eigenvalues --- 0.64625 0.66587 1.30949 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-6.44571409D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.88334 0.11666 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006572 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.24083 -0.00000 -0.00000 -0.00000 -0.00000 3.24083 R3 2.54101 -0.00000 -0.00000 0.00000 0.00000 2.54102 R4 2.55794 0.00000 0.00000 0.00000 0.00000 2.55794 R5 1.85483 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60610 0.00000 0.00000 0.00000 0.00000 2.60610 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49689 0.00000 -0.00000 0.00000 0.00000 2.49690 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 -0.00000 -0.00000 2.49263 R11 2.53144 -0.00000 0.00000 -0.00000 -0.00000 2.53144 R12 2.74701 -0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 0.00000 -0.00000 -0.00000 -0.00000 2.45495 R14 2.60338 -0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06492 -0.00000 -0.00000 0.00000 0.00000 2.06492 R21 2.96306 0.00000 -0.00000 -0.00000 -0.00000 2.96306 R22 2.77293 0.00000 0.00000 0.00000 0.00000 2.77293 R23 2.79377 -0.00000 0.00000 0.00000 0.00000 2.79377 R24 2.77556 0.00000 0.00000 0.00000 0.00000 2.77556 R25 2.98648 -0.00000 -0.00000 -0.00000 -0.00000 2.98648 R26 2.54024 -0.00000 -0.00000 -0.00000 -0.00000 2.54024 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73281 0.00000 0.00000 0.00000 0.00000 2.73281 R29 2.54925 -0.00000 -0.00000 -0.00000 -0.00000 2.54925 R30 2.05726 -0.00000 -0.00000 -0.00000 -0.00000 2.05726 R31 2.51985 0.00000 -0.00000 0.00000 0.00000 2.51985 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R41 2.64280 -0.00000 -0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 -0.00000 -0.00000 -0.00000 2.64082 R44 2.70927 -0.00000 -0.00000 -0.00000 -0.00000 2.70927 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 -0.00000 -0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 -0.00000 -0.00000 -0.00000 -0.00000 1.79679 A4 1.79616 -0.00000 0.00000 0.00000 0.00000 1.79616 A5 1.90786 0.00000 -0.00000 0.00000 0.00000 1.90786 A6 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28028 0.00000 -0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 -0.00000 -0.00000 -0.00000 -0.00000 1.95486 A9 1.99789 0.00000 0.00000 -0.00000 -0.00000 1.99788 A10 2.15941 -0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12589 -0.00000 -0.00000 0.00000 0.00000 2.12589 A12 1.92604 0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 -0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93105 -0.00000 0.00000 0.00000 0.00000 1.93105 A16 1.88965 0.00000 0.00000 0.00000 0.00000 1.88965 A17 1.90190 -0.00000 -0.00000 -0.00000 -0.00000 1.90190 A18 1.96151 0.00000 0.00000 0.00000 0.00000 1.96151 A19 1.87389 -0.00000 -0.00000 -0.00000 -0.00000 1.87389 A20 1.90506 -0.00000 -0.00000 -0.00000 -0.00000 1.90506 A21 1.97114 -0.00000 -0.00000 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3.04231 D55 -2.52081 -0.00000 0.00000 0.00001 0.00001 -2.52080 D56 0.49078 -0.00000 0.00000 0.00001 0.00001 0.49079 D57 1.19137 0.00000 0.00000 0.00002 0.00002 1.19139 D58 -2.08022 0.00000 0.00000 0.00002 0.00002 -2.08020 D59 -0.21488 0.00000 0.00000 0.00000 0.00000 -0.21487 D60 -2.56671 0.00000 0.00000 0.00001 0.00001 -2.56671 D61 2.31336 -0.00000 -0.00000 -0.00000 -0.00000 2.31335 D62 -0.03848 -0.00000 -0.00000 -0.00000 -0.00000 -0.03848 D63 3.13313 0.00000 0.00000 0.00000 0.00000 3.13313 D64 -0.20401 -0.00000 0.00000 0.00000 0.00000 -0.20400 D65 -0.02304 0.00000 -0.00000 -0.00000 -0.00000 -0.02304 D66 2.92301 -0.00000 -0.00000 -0.00000 -0.00000 2.92301 D67 -2.84901 -0.00000 0.00000 0.00000 0.00000 -2.84900 D68 0.46869 0.00000 0.00000 0.00000 0.00000 0.46869 D69 0.48420 0.00000 0.00000 0.00000 0.00000 0.48420 D70 -2.48129 0.00000 0.00000 0.00000 0.00000 -2.48129 D71 -0.25702 0.00000 -0.00000 -0.00000 -0.00000 -0.25702 D72 2.69608 -0.00000 -0.00000 -0.00000 -0.00000 2.69608 D73 2.76701 0.00000 -0.00000 -0.00001 -0.00001 2.76700 D74 -0.24008 0.00000 -0.00000 -0.00000 -0.00000 -0.24009 D75 -0.09116 0.00000 0.00000 0.00006 0.00006 -0.09110 D76 3.02333 0.00000 0.00000 0.00006 0.00006 3.02339 D77 1.24783 0.00000 0.00000 0.00005 0.00005 1.24788 D78 -1.92087 0.00000 0.00000 0.00005 0.00005 -1.92082 D79 -2.68776 0.00000 0.00000 0.00005 0.00005 -2.68771 D80 0.42673 0.00000 0.00000 0.00005 0.00005 0.42678 D81 0.00534 -0.00000 -0.00000 -0.00000 -0.00000 0.00534 D82 -3.13557 -0.00000 -0.00000 -0.00001 -0.00001 -3.13558 D83 3.13998 -0.00000 -0.00000 -0.00000 -0.00001 3.13998 D84 -0.00093 -0.00000 -0.00000 -0.00001 -0.00001 -0.00094 D85 3.14129 -0.00000 -0.00001 -0.00004 -0.00005 3.14124 D86 -0.00032 -0.00000 -0.00001 -0.00004 -0.00005 -0.00036 D87 -0.00101 -0.00000 -0.00001 -0.00004 -0.00005 -0.00106 D88 3.14057 -0.00000 -0.00001 -0.00003 -0.00004 3.14053 D89 -3.14150 0.00000 -0.00000 0.00000 0.00000 -3.14150 D90 0.00025 0.00000 -0.00000 0.00000 0.00000 0.00026 D91 0.00010 0.00000 -0.00000 -0.00000 -0.00000 0.00010 D92 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14133 D93 -3.14144 -0.00000 -0.00000 -0.00001 -0.00001 -3.14144 D94 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D95 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D98 3.14149 -0.00000 -0.00000 0.00000 0.00000 3.14149 D99 3.14120 0.00000 0.00000 0.00000 0.00001 3.14121 D100 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D104 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 0.00000 -0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000305 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-2.530587D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733051 5.276189 7.319085 2 9 0 -1.124215 7.878449 3.771880 3 9 0 3.834164 9.718462 3.960910 4 8 0 3.139142 5.677417 4.877597 5 1 0 3.376308 5.429706 3.957922 6 7 0 5.318583 7.406529 0.969522 7 7 0 4.495059 6.001978 2.519013 8 7 0 4.997047 7.113090 3.110106 9 7 0 2.016987 7.547531 8.471805 10 7 0 -0.448221 9.374211 15.437670 11 6 0 4.708212 6.228177 1.237109 12 6 0 5.478252 7.936419 2.169337 13 6 0 4.934071 7.260071 4.554939 14 6 0 3.530442 6.987291 5.059253 15 6 0 2.380832 8.044513 4.920513 16 6 0 1.044601 7.520281 4.566486 17 6 0 0.090868 8.347852 4.105515 18 6 0 0.283484 9.778382 4.193870 19 6 0 1.558957 10.217540 4.182635 20 6 0 2.589619 9.395874 4.384329 21 6 0 3.039620 7.615135 6.291361 22 6 0 2.290520 6.927893 7.363248 23 6 0 1.090053 5.482114 8.895561 24 6 0 1.333225 6.743658 9.357346 25 6 0 0.942610 7.293536 10.668623 26 6 0 0.246667 6.522422 11.606423 27 6 0 -0.113172 7.052118 12.832586 28 6 0 0.221061 8.374190 13.142814 29 6 0 0.916023 9.154792 12.215135 30 6 0 1.270735 8.614338 10.991080 31 6 0 -0.149343 8.927550 14.412474 32 1 0 4.413340 5.519036 0.476949 33 1 0 5.925100 8.892301 2.399071 34 1 0 0.837690 6.466697 4.694745 35 1 0 -0.579303 10.398615 4.430685 36 1 0 3.646685 8.420290 6.691228 37 1 0 0.580476 4.667266 9.387239 38 1 0 -0.020194 5.496160 11.383095 39 1 0 -0.652095 6.446659 13.551905 40 1 0 1.174896 10.179375 12.455854 41 1 0 1.808991 9.212620 10.267076 42 1 0 5.278752 8.256683 4.810819 43 1 0 5.595418 6.522584 5.016186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245797 0.000000 3 F 5.951958 5.292154 0.000000 4 O 2.845863 4.923755 4.201597 0.000000 5 H 3.744500 5.126954 4.313127 0.981535 0.000000 6 N 7.596798 7.041702 4.061642 4.797170 4.075635 7 N 5.585351 6.055333 4.040805 2.739848 1.910381 8 N 5.634126 6.204318 2.977269 2.938876 2.485834 9 N 2.562884 5.662681 5.325716 4.204151 5.167985 10 N 9.352174 11.780702 12.254524 11.749494 12.726774 11 C 6.837273 6.570058 4.512775 4.002308 3.132786 12 C 6.900961 6.794415 3.014704 4.231926 3.728380 13 C 4.671490 6.139902 2.757962 2.414678 2.476548 14 C 3.356386 4.910939 2.959375 1.379088 1.913833 15 C 3.719729 3.692192 2.415599 2.485965 2.958846 16 C 3.617556 2.337401 3.602830 2.807141 3.190252 17 C 4.739084 1.344648 3.988953 4.125447 4.396757 18 C 5.669035 2.401965 3.558818 5.043826 5.341555 19 C 5.855303 3.583221 2.339830 4.857229 5.126072 20 C 5.130137 4.058354 1.353602 3.791070 4.065856 21 C 2.869496 4.873873 3.238254 2.400705 3.214716 22 C 1.743802 5.045978 4.663262 2.909005 3.875531 23 C 1.714972 6.074332 7.058865 4.514526 5.441506 24 C 2.543193 6.206786 6.650239 4.946347 5.920678 25 C 3.989222 7.223500 7.696412 6.400982 7.377686 26 C 4.705709 8.068345 9.029877 7.372757 8.335961 27 C 6.079568 9.154312 10.069632 8.703401 9.673073 28 C 6.767536 9.479975 9.958360 9.170692 10.148291 29 C 6.299397 8.779532 8.772999 8.418661 9.386737 30 C 4.984026 7.641608 7.563964 7.034992 8.002539 31 C 8.197073 10.736537 11.212897 10.596763 11.574229 32 H 7.352397 6.862062 5.487131 4.584143 3.633261 33 H 7.406489 7.252953 2.737499 4.923427 4.573393 34 H 3.017638 2.587237 4.482336 2.439893 2.839513 35 H 6.318946 2.661239 4.490210 6.026299 6.368706 36 H 3.733841 5.619401 3.029032 3.327192 4.060500 37 H 2.444684 6.689538 8.096055 5.282428 6.154305 38 H 4.431528 8.051383 9.368711 7.234346 8.165405 39 H 6.775468 9.895545 11.082346 9.497833 10.454986 40 H 7.123143 9.273164 8.913373 9.030829 9.981003 41 H 4.918526 7.250605 6.642660 6.581295 7.521458 42 H 5.267517 6.497725 2.223956 3.351866 3.512624 43 H 4.666340 6.967075 3.798587 2.601309 2.690494 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184397 1.354974 0.000000 9 N 8.197845 6.630634 6.149578 0.000000 10 N 15.698889 14.237264 13.665009 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830978 15.431859 12 C 1.321300 2.197955 1.339580 7.200882 14.602706 13 C 3.608949 2.433213 1.453655 4.892223 12.323656 14 C 4.483203 2.890354 2.442525 3.774908 11.368320 15 C 4.964649 3.795933 3.315073 3.604310 10.971884 16 C 5.587308 4.289878 4.231864 4.024648 11.128712 17 C 6.168431 5.236126 5.156168 4.838899 11.391303 18 C 6.432288 5.899470 5.522319 5.126642 11.274830 19 C 5.688644 5.399935 4.754828 5.073039 11.463672 20 C 4.802671 4.316091 3.553935 4.522360 11.463215 21 C 5.793027 4.353296 3.768814 2.409291 9.945570 22 C 7.090698 5.402214 5.044681 1.299104 8.870258 23 C 9.187271 7.247392 7.169113 2.303199 7.766203 24 C 9.310106 7.570342 7.251764 1.377652 6.860300 25 C 10.641168 8.983549 8.579172 2.458619 5.385855 26 C 11.817345 10.044935 9.752046 3.743089 4.826389 27 C 13.052274 11.344971 10.983837 4.878465 3.505830 28 C 13.232919 11.694426 11.182828 5.072183 2.591206 29 C 12.202573 10.805763 10.184541 4.219945 3.506286 30 C 10.875454 9.433801 8.845841 2.835792 4.827462 31 C 14.591939 13.099002 12.550742 6.472170 1.157524 32 H 2.150517 2.099985 3.132928 8.589238 16.196306 33 H 2.149184 3.226975 2.128953 7.345737 14.520900 34 H 5.902455 4.280902 4.497683 4.101844 11.203466 35 H 7.464402 6.980979 6.605626 5.585701 11.055329 36 H 6.046559 4.896463 4.044340 2.566725 9.704560 37 H 10.040477 8.017353 8.055468 3.346268 7.734421 38 H 11.857258 9.960689 9.809665 4.102906 5.626905 39 H 13.960183 12.182596 11.890673 5.843230 3.488301 40 H 12.521767 11.278960 10.552438 4.848543 3.489130 41 H 10.100679 8.806569 8.111347 2.457393 5.644127 42 H 3.934452 3.309116 2.068717 4.954273 12.123409 43 H 4.151323 2.778073 2.083239 5.079073 12.380012 11 12 13 14 15 11 C 0.000000 12 C 2.092870 0.000000 13 C 3.481927 2.538637 0.000000 14 C 4.070894 3.611983 1.516217 0.000000 15 C 4.720513 4.144233 2.695928 1.567984 0.000000 16 C 5.116280 5.057347 3.898181 2.589653 1.478400 17 C 5.834435 5.739510 4.984161 3.819871 2.449524 18 C 6.397234 5.871727 5.300964 4.368274 2.816590 19 C 5.874431 4.961629 4.502958 3.884549 2.437619 20 C 4.942442 3.921785 3.176038 2.672441 1.468762 21 C 5.500301 4.800129 2.594259 1.467374 1.580377 22 C 6.623022 6.177012 3.871085 2.617122 2.687369 23 C 8.502916 8.397738 6.064537 4.789397 4.902347 24 C 8.808774 8.382804 6.024606 4.833293 4.740801 25 C 10.211180 9.655217 7.301370 6.185119 5.972706 26 C 11.292238 10.882439 8.499371 7.339259 7.181422 27 C 12.584900 12.072733 9.697285 8.585152 8.354987 28 C 12.902934 12.175668 9.859276 8.844176 8.507616 29 C 11.977597 11.100290 8.855127 7.920852 7.522626 30 C 10.613668 9.797241 7.528478 6.552872 6.197483 31 C 14.299395 13.510980 11.215729 10.236609 9.863005 32 H 1.080589 3.137189 4.464567 4.892115 5.500398 33 H 3.150956 1.079889 2.879944 4.054629 4.431507 34 H 5.195486 5.483848 4.174844 2.766731 2.218504 35 H 7.453140 6.918821 6.345329 5.377940 3.813676 36 H 5.973241 4.902680 2.750855 2.174935 2.208852 37 H 9.268186 9.315240 7.001968 5.728550 5.882068 38 H 11.217607 11.003687 8.618576 7.404153 7.350102 39 H 13.432603 13.013970 10.621313 9.482144 9.287234 40 H 12.407922 11.373749 9.223784 8.393313 7.924221 41 H 9.942468 8.981399 6.797579 5.919198 5.502473 42 H 4.148706 2.668295 1.085134 2.174779 2.907747 43 H 3.892972 3.180755 1.092710 2.117057 3.557947 16 17 18 19 20 16 C 0.000000 17 C 1.344238 0.000000 18 C 2.411880 1.446141 0.000000 19 C 2.772564 2.378437 1.349006 0.000000 20 C 2.436824 2.723939 2.345388 1.333447 0.000000 21 C 2.638994 3.742985 4.083551 3.662185 2.647698 22 C 3.118511 4.179423 4.711522 4.633925 3.879993 23 C 4.785090 5.670571 6.419842 6.697447 6.157713 24 C 4.861973 5.630153 6.080542 6.236701 5.774398 25 C 6.107200 6.701600 6.966443 7.141269 6.828236 26 C 7.154938 7.721405 8.096208 8.395751 8.118177 27 C 8.359906 8.825097 9.067374 9.361493 9.174493 28 C 8.657989 9.038276 9.058656 9.245145 9.130442 29 C 7.822403 8.191336 8.070296 8.127968 8.011278 30 C 6.521005 6.991002 6.966472 7.000589 6.782287 31 C 10.017454 10.326043 10.263095 10.451410 10.406005 32 H 5.663717 6.312879 7.000945 6.629898 5.798572 33 H 5.513564 6.103002 5.986173 4.899037 3.914111 34 H 1.081342 2.108004 3.394890 3.853739 3.427198 35 H 3.307615 2.181856 1.088656 2.160202 3.324110 36 H 3.477842 4.397158 4.403673 3.725823 2.718628 37 H 5.620922 6.456241 7.292653 7.671432 7.171157 38 H 7.190064 7.817139 8.373447 8.753957 8.426246 39 H 9.207019 9.664410 9.977400 10.338835 10.161252 40 H 8.326457 8.617294 8.319603 8.282216 8.231940 41 H 5.995417 6.454813 6.287375 6.171936 5.937143 42 H 4.304651 5.236402 5.258221 4.251641 2.951454 43 H 4.680552 5.870349 6.284351 5.535388 4.205932 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365237 0.000000 25 C 4.864288 3.588323 2.539043 1.474583 0.000000 26 C 6.102827 4.727185 3.023626 2.507569 1.399437 27 C 7.283180 5.975519 4.405999 3.776838 2.419854 28 C 7.447338 6.306966 5.211373 4.269112 2.794650 29 C 6.478527 5.512634 4.953627 3.762258 2.420058 30 C 5.120031 4.128586 3.772887 2.484439 1.398628 31 C 8.822947 7.722898 6.621440 5.702782 4.228331 32 H 6.331518 7.342503 9.050891 9.478831 10.911692 33 H 5.010696 6.458492 8.787004 8.609272 9.786048 34 H 2.952386 3.073162 4.322031 4.697032 6.031740 35 H 4.930160 5.374172 6.847909 6.425610 7.132293 36 H 1.084757 2.125569 4.475303 3.907861 4.939764 37 H 4.931712 3.482991 1.079533 2.208829 2.944551 38 H 6.307002 4.852673 2.724091 2.737089 2.160561 39 H 8.228584 6.869501 5.064283 4.650165 3.402000 40 H 6.932063 6.144216 5.894671 4.629252 3.402384 41 H 4.457882 3.726132 4.039134 2.673899 2.143534 42 H 2.759946 4.148507 6.475226 6.207039 7.351438 43 H 3.058079 4.073736 6.035764 6.087761 7.361592 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783512 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716906 2.452468 1.433682 2.452538 3.717615 32 H 11.926153 13.247694 13.643725 12.776343 11.401921 33 H 11.074126 12.194475 12.175077 11.023379 9.775633 34 H 6.937126 8.214092 8.682663 7.986755 6.666613 35 H 8.197458 9.055841 8.979981 8.023762 7.045926 36 H 6.270660 7.329713 7.304792 6.205607 4.916454 37 H 2.911667 4.247244 5.289122 5.314835 4.316033 38 H 1.083652 2.128537 3.381992 3.867089 3.397529 39 H 2.144391 1.083716 2.155258 3.402930 3.867032 40 H 3.867357 3.403055 2.154160 1.083850 2.145714 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631905 9.740255 9.747624 8.640827 7.374804 43 H 8.487660 9.693530 9.917371 8.980542 7.666660 31 32 33 34 35 31 C 0.000000 32 H 15.054398 0.000000 33 H 13.461870 4.166399 0.000000 34 H 10.072949 5.610092 6.085672 0.000000 35 H 10.098762 8.023017 6.978804 4.187789 0.000000 36 H 8.618862 6.900891 4.882272 3.961429 5.184863 37 H 6.628397 9.737023 9.759632 5.032257 7.665564 38 H 4.579110 11.772883 11.295707 6.812631 8.525414 39 H 2.673605 14.052529 13.176736 8.981601 9.940820 40 H 2.673768 13.255204 11.196423 8.610023 8.217580 41 H 4.593546 10.782938 8.885407 6.287638 6.416696 42 H 11.050161 5.198661 2.576491 4.789630 6.248935 43 H 11.272816 4.796779 3.545918 4.768902 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634015 2.243059 0.000000 39 H 8.333284 4.693603 2.450812 0.000000 40 H 6.514218 6.336646 4.950914 4.297953 0.000000 41 H 4.097755 4.789948 4.289929 4.949504 2.475367 42 H 2.495265 7.476720 8.882237 10.717169 8.887347 43 H 3.194466 6.906371 8.551385 10.578076 9.394775 41 42 43 41 H 0.000000 42 H 6.536344 0.000000 43 H 7.010361 1.774698 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): 0.3202133 0.0637650 0.0616383 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 2859.4108379741 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000096 -0.000057 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2810. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 2461 2409. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2810. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3308 1211. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000001223 0.000000215 -0.000000607 2 9 0.000000883 0.000002041 -0.000000415 3 9 0.000001212 -0.000000161 0.000000825 4 8 -0.000000520 -0.000000037 -0.000000134 5 1 -0.000000314 0.000000046 -0.000000300 6 7 0.000000888 -0.000000132 0.000000541 7 7 -0.000000127 -0.000000071 0.000000117 8 7 0.000000282 -0.000000447 0.000000701 9 7 -0.000000172 -0.000000309 -0.000000062 10 7 -0.000000428 -0.000000670 -0.000000452 11 6 0.000000706 0.000000310 0.000000251 12 6 0.000000756 -0.000000731 0.000000065 13 6 0.000000459 -0.000000841 0.000000326 14 6 -0.000000064 -0.000000206 0.000000085 15 6 0.000000884 0.000000629 -0.000000100 16 6 0.000000351 0.000000869 -0.000000137 17 6 0.000000194 0.000001464 -0.000000359 18 6 0.000001478 0.000001126 0.000000063 19 6 0.000001884 0.000000434 0.000000514 20 6 0.000000856 0.000000550 0.000000186 21 6 0.000000077 -0.000000169 0.000000425 22 6 -0.000000058 -0.000000103 0.000000054 23 6 -0.000000955 -0.000000045 -0.000000358 24 6 -0.000000973 -0.000000129 -0.000000384 25 6 -0.000000813 -0.000000289 -0.000000276 26 6 -0.000001081 -0.000000112 -0.000000459 27 6 -0.000001183 -0.000000626 -0.000000742 28 6 -0.000000471 -0.000000394 -0.000000446 29 6 0.000000032 -0.000000510 -0.000000332 30 6 -0.000000302 -0.000000230 0.000000059 31 6 -0.000001136 -0.000000233 0.000000887 32 1 0.000000195 0.000000352 -0.000000040 33 1 0.000001222 -0.000000522 0.000000840 34 1 -0.000000176 0.000000701 -0.000000383 35 1 0.000001470 0.000001631 0.000000091 36 1 0.000000268 -0.000000577 0.000000378 37 1 -0.000001590 0.000000193 -0.000000782 38 1 -0.000001579 0.000000037 -0.000000748 39 1 -0.000001570 -0.000000154 -0.000000590 40 1 0.000000156 -0.000000574 0.000000383 41 1 0.000000092 -0.000000525 0.000000298 42 1 0.000000600 -0.000000806 0.000000598 43 1 -0.000000209 -0.000000995 0.000000417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002041 RMS 0.000000680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000687 RMS 0.000000116 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 106 107 109 111 116 117 118 124 160 195 DE= -4.55D-12 DEPred=-2.53D-11 R= 1.80D-01 Trust test= 1.80D-01 RLast= 1.80D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00060 0.00212 0.00290 0.00333 0.00739 Eigenvalues --- 0.01030 0.01316 0.01479 0.01661 0.01824 Eigenvalues --- 0.01881 0.01928 0.01988 0.02017 0.02046 Eigenvalues --- 0.02121 0.02158 0.02170 0.02188 0.02206 Eigenvalues --- 0.02225 0.02233 0.02301 0.02306 0.02428 Eigenvalues --- 0.02464 0.02530 0.02597 0.02713 0.02790 Eigenvalues --- 0.02910 0.03381 0.03678 0.03954 0.05534 Eigenvalues --- 0.05595 0.05684 0.06327 0.06765 0.07095 Eigenvalues --- 0.07338 0.07900 0.09125 0.09798 0.12393 Eigenvalues --- 0.12946 0.13801 0.15139 0.15742 0.15849 Eigenvalues --- 0.15918 0.15950 0.16002 0.16013 0.16096 Eigenvalues --- 0.16427 0.17403 0.19353 0.20413 0.21070 Eigenvalues --- 0.21959 0.22229 0.22653 0.22844 0.23720 Eigenvalues --- 0.24025 0.24214 0.24296 0.24457 0.24871 Eigenvalues --- 0.24993 0.25399 0.25672 0.26223 0.28166 Eigenvalues --- 0.28722 0.29634 0.30253 0.31547 0.31837 Eigenvalues --- 0.32946 0.33504 0.34361 0.34999 0.35020 Eigenvalues --- 0.35152 0.35330 0.35373 0.35418 0.35480 Eigenvalues --- 0.35510 0.35555 0.35646 0.35758 0.35967 Eigenvalues --- 0.36008 0.36150 0.36390 0.40692 0.41404 Eigenvalues --- 0.42617 0.42769 0.44260 0.46138 0.46532 Eigenvalues --- 0.47015 0.47053 0.48219 0.49274 0.50043 Eigenvalues --- 0.50637 0.51112 0.51654 0.52923 0.53677 Eigenvalues --- 0.55496 0.56013 0.57005 0.59869 0.60848 Eigenvalues --- 0.64656 0.66282 1.32613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-1.35752658D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51257 0.48743 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003677 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.24083 -0.00000 0.00000 -0.00000 -0.00000 3.24083 R3 2.54102 -0.00000 -0.00000 -0.00000 -0.00000 2.54101 R4 2.55794 -0.00000 -0.00000 0.00000 0.00000 2.55794 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60610 0.00000 -0.00000 0.00000 -0.00000 2.60610 R7 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R8 2.49690 -0.00000 -0.00000 -0.00000 -0.00000 2.49689 R9 2.56053 -0.00000 0.00000 -0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 -0.00000 0.00000 2.49263 R11 2.53144 0.00000 0.00000 0.00000 0.00000 2.53144 R12 2.74701 -0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60338 0.00000 -0.00000 0.00000 0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 0.00000 -0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 -0.00000 0.00000 0.00000 2.86524 R19 2.05061 0.00000 -0.00000 0.00000 -0.00000 2.05061 R20 2.06492 -0.00000 -0.00000 -0.00000 -0.00000 2.06492 R21 2.96306 -0.00000 0.00000 0.00000 0.00000 2.96306 R22 2.77293 0.00000 -0.00000 0.00000 0.00000 2.77293 R23 2.79377 0.00000 -0.00000 0.00000 0.00000 2.79377 R24 2.77556 -0.00000 -0.00000 -0.00000 -0.00000 2.77556 R25 2.98648 0.00000 0.00000 0.00000 0.00000 2.98648 R26 2.54024 0.00000 0.00000 0.00000 0.00000 2.54024 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73281 -0.00000 -0.00000 -0.00000 -0.00000 2.73281 R29 2.54925 -0.00000 0.00000 0.00000 0.00000 2.54925 R30 2.05726 0.00000 0.00000 0.00000 0.00000 2.05726 R31 2.51985 -0.00000 -0.00000 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1.79679 -0.00000 0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 -0.00000 -0.00000 -0.00000 1.79616 A5 1.90786 -0.00000 -0.00000 -0.00000 -0.00000 1.90786 A6 2.09492 0.00000 -0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 -0.00000 0.00000 -0.00000 0.00000 1.95486 A9 1.99788 0.00000 0.00000 0.00000 0.00000 1.99789 A10 2.15941 -0.00000 -0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 -0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21201 -0.00000 -0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93105 -0.00000 -0.00000 -0.00000 -0.00000 1.93105 A16 1.88965 0.00000 -0.00000 0.00000 0.00000 1.88965 A17 1.90190 0.00000 0.00000 0.00000 0.00000 1.90190 A18 1.96151 -0.00000 -0.00000 0.00000 0.00000 1.96151 A19 1.87389 -0.00000 0.00000 -0.00000 -0.00000 1.87389 A20 1.90506 0.00000 0.00000 0.00000 0.00000 1.90506 A21 1.97114 0.00000 -0.00000 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-0.00001 3.04230 D55 -2.52080 -0.00000 -0.00001 -0.00000 -0.00001 -2.52081 D56 0.49079 0.00000 -0.00000 -0.00000 -0.00001 0.49078 D57 1.19139 -0.00000 -0.00001 -0.00001 -0.00002 1.19138 D58 -2.08020 -0.00000 -0.00001 -0.00000 -0.00001 -2.08022 D59 -0.21487 0.00000 -0.00000 0.00000 -0.00000 -0.21488 D60 -2.56671 0.00000 -0.00000 -0.00000 -0.00000 -2.56671 D61 2.31335 0.00000 0.00000 0.00000 0.00000 2.31336 D62 -0.03848 0.00000 0.00000 0.00000 0.00000 -0.03848 D63 3.13313 -0.00000 -0.00000 -0.00000 -0.00000 3.13313 D64 -0.20400 0.00000 -0.00000 -0.00000 -0.00000 -0.20401 D65 -0.02304 0.00000 0.00000 0.00000 0.00000 -0.02304 D66 2.92301 0.00000 0.00000 -0.00000 -0.00000 2.92301 D67 -2.84900 0.00000 -0.00000 -0.00000 -0.00000 -2.84901 D68 0.46869 0.00000 -0.00000 0.00000 -0.00000 0.46869 D69 0.48420 -0.00000 -0.00000 -0.00000 -0.00000 0.48420 D70 -2.48129 -0.00000 -0.00000 0.00000 -0.00000 -2.48129 D71 -0.25702 -0.00000 0.00000 -0.00000 0.00000 -0.25702 D72 2.69608 0.00000 0.00000 -0.00000 0.00000 2.69608 D73 2.76700 0.00000 0.00000 0.00000 0.00001 2.76701 D74 -0.24009 -0.00000 0.00000 0.00000 0.00000 -0.24008 D75 -0.09110 -0.00000 -0.00003 -0.00000 -0.00003 -0.09113 D76 3.02339 -0.00000 -0.00003 -0.00000 -0.00003 3.02336 D77 1.24788 -0.00000 -0.00003 -0.00000 -0.00003 1.24785 D78 -1.92082 -0.00000 -0.00003 -0.00000 -0.00003 -1.92084 D79 -2.68771 -0.00000 -0.00002 -0.00000 -0.00003 -2.68773 D80 0.42678 -0.00000 -0.00002 -0.00000 -0.00003 0.42676 D81 0.00534 -0.00000 0.00000 -0.00000 -0.00000 0.00534 D82 -3.13558 0.00000 0.00000 -0.00000 0.00000 -3.13558 D83 3.13998 -0.00000 0.00000 -0.00000 0.00000 3.13998 D84 -0.00094 0.00000 0.00000 0.00000 0.00001 -0.00094 D85 3.14124 0.00000 0.00003 -0.00000 0.00002 3.14126 D86 -0.00036 0.00000 0.00002 -0.00000 0.00002 -0.00034 D87 -0.00106 0.00000 0.00002 -0.00000 0.00002 -0.00104 D88 3.14053 -0.00000 0.00002 -0.00000 0.00002 3.14054 D89 -3.14150 -0.00000 -0.00000 -0.00000 -0.00000 -3.14150 D90 0.00026 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D91 0.00010 -0.00000 0.00000 -0.00000 0.00000 0.00010 D92 -3.14133 0.00000 0.00000 -0.00000 0.00000 -3.14133 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.14151 -0.00000 -0.00000 0.00000 -0.00000 -3.14151 D97 -0.00023 -0.00000 -0.00000 0.00000 -0.00000 -0.00023 D98 3.14149 0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14121 -0.00000 -0.00000 0.00000 -0.00000 3.14120 D100 -0.00026 -0.00000 -0.00000 0.00000 -0.00000 -0.00026 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14158 0.00000 -0.00000 0.00000 0.00000 3.14158 D104 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D105 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 D108 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.691331D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732991 5.276214 7.319067 2 9 0 -1.124207 7.878439 3.771797 3 9 0 3.834165 9.718470 3.960924 4 8 0 3.139131 5.677426 4.877605 5 1 0 3.376313 5.429708 3.957936 6 7 0 5.318610 7.406517 0.969545 7 7 0 4.495084 6.001968 2.519038 8 7 0 4.997053 7.113091 3.110128 9 7 0 2.016966 7.547540 8.471806 10 7 0 -0.448141 9.374179 15.437718 11 6 0 4.708249 6.228160 1.237134 12 6 0 5.478259 7.936418 2.169357 13 6 0 4.934061 7.260079 4.554959 14 6 0 3.530427 6.987301 5.059258 15 6 0 2.380816 8.044521 4.920498 16 6 0 1.044593 7.520283 4.566452 17 6 0 0.090867 8.347848 4.105452 18 6 0 0.283479 9.778378 4.193796 19 6 0 1.558951 10.217540 4.182585 20 6 0 2.589610 9.395879 4.384310 21 6 0 3.039588 7.615151 6.291357 22 6 0 2.290485 6.927909 7.363242 23 6 0 1.090007 5.482132 8.895549 24 6 0 1.333199 6.743668 9.357343 25 6 0 0.942604 7.293539 10.668630 26 6 0 0.246680 6.522415 11.606437 27 6 0 -0.113138 7.052103 12.832610 28 6 0 0.221097 8.374174 13.142841 29 6 0 0.916040 9.154784 12.215155 30 6 0 1.270730 8.614339 10.991089 31 6 0 -0.149285 8.927524 14.412513 32 1 0 4.413393 5.519011 0.476977 33 1 0 5.925091 8.892307 2.399088 34 1 0 0.837680 6.466700 4.694717 35 1 0 -0.579315 10.398612 4.430586 36 1 0 3.646646 8.420310 6.691226 37 1 0 0.580421 4.667287 9.387223 38 1 0 -0.020181 5.496155 11.383108 39 1 0 -0.652047 6.446637 13.551935 40 1 0 1.174914 10.179366 12.455876 41 1 0 1.808972 9.212627 10.267079 42 1 0 5.278739 8.256693 4.810838 43 1 0 5.595403 6.522595 5.016217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245787 0.000000 3 F 5.951948 5.292158 0.000000 4 O 2.845863 4.923751 4.201597 0.000000 5 H 3.744498 5.126950 4.313133 0.981535 0.000000 6 N 7.596794 7.041678 4.061656 4.797168 4.075632 7 N 5.585351 6.055326 4.040821 2.739849 1.910381 8 N 5.634127 6.204304 2.977274 2.938875 2.485831 9 N 2.562884 5.662733 5.325711 4.204148 5.167984 10 N 9.352174 11.780833 12.254529 11.749489 12.726771 11 C 6.837270 6.570044 4.512794 4.002308 3.132785 12 C 6.900958 6.794390 3.014708 4.231923 3.728376 13 C 4.671495 6.139897 2.757958 2.414678 2.476545 14 C 3.356386 4.910937 2.959371 1.379088 1.913834 15 C 3.719722 3.692192 2.415598 2.485965 2.958849 16 C 3.617544 2.337401 3.602833 2.807139 3.190253 17 C 4.739074 1.344647 3.988956 4.125444 4.396755 18 C 5.669028 2.401965 3.558818 5.043823 5.341553 19 C 5.855297 3.583222 2.339830 4.857227 5.126072 20 C 5.130129 4.058354 1.353602 3.791069 4.065859 21 C 2.869496 4.873879 3.238244 2.400704 3.214716 22 C 1.743803 5.045999 4.663255 2.909003 3.875531 23 C 1.714972 6.074361 7.058859 4.514524 5.441504 24 C 2.543192 6.206841 6.650234 4.946344 5.920676 25 C 3.989221 7.223580 7.696410 6.400978 7.377684 26 C 4.705708 8.068440 9.029878 7.372751 8.335958 27 C 6.079567 9.154421 10.069634 8.703396 9.673070 28 C 6.767535 9.480088 9.958363 9.170687 10.148288 29 C 6.299396 8.779633 8.772999 8.418657 9.386735 30 C 4.984026 7.641692 7.563962 7.034989 8.002537 31 C 8.197073 10.736661 11.212902 10.596758 11.574227 32 H 7.352394 6.862052 5.487153 4.584143 3.633261 33 H 7.406485 7.252922 2.737489 4.923422 4.573388 34 H 3.017623 2.587236 4.482341 2.439893 2.839517 35 H 6.318943 2.661237 4.490210 6.026298 6.368705 36 H 3.733845 5.619407 3.029016 3.327192 4.060500 37 H 2.444684 6.689563 8.096049 5.282426 6.154304 38 H 4.431526 8.051472 9.368711 7.234341 8.165401 39 H 6.775467 9.895660 11.082350 9.497827 10.454982 40 H 7.123143 9.273265 8.913375 9.030825 9.981002 41 H 4.918526 7.250675 6.642656 6.581292 7.521458 42 H 5.267523 6.497723 2.223947 3.351866 3.512622 43 H 4.666348 6.967069 3.798581 2.601307 2.690487 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197845 6.630634 6.149574 0.000000 10 N 15.698890 14.237260 13.664997 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830980 15.431863 12 C 1.321300 2.197955 1.339581 7.200877 14.602698 13 C 3.608950 2.433212 1.453655 4.892215 12.323635 14 C 4.483202 2.890357 2.442524 3.774906 11.368317 15 C 4.964647 3.795940 3.315072 3.604326 10.971915 16 C 5.587299 4.289880 4.231859 4.024679 11.128774 17 C 6.168412 5.236123 5.156157 4.838946 11.391407 18 C 6.432268 5.899466 5.522307 5.126693 11.274947 19 C 5.688631 5.399936 4.754821 5.073075 11.463756 20 C 4.802668 4.316098 3.553934 4.522377 11.463256 21 C 5.793027 4.353300 3.768814 2.409291 9.945570 22 C 7.090696 5.402216 5.044679 1.299104 8.870258 23 C 9.187268 7.247391 7.169110 2.303199 7.766203 24 C 9.310104 7.570340 7.251759 1.377652 6.860300 25 C 10.641167 8.983547 8.579165 2.458619 5.385856 26 C 11.817343 10.044931 9.752037 3.743088 4.826391 27 C 13.052273 11.344966 10.983826 4.878465 3.505832 28 C 13.232919 11.694422 11.182818 5.072183 2.591207 29 C 12.202574 10.805761 10.184532 4.219944 3.506286 30 C 10.875455 9.433800 8.845834 2.835792 4.827462 31 C 14.591941 13.098999 12.550732 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589243 16.196315 33 H 2.149183 3.226975 2.128954 7.345729 14.520887 34 H 5.902448 4.280906 4.497680 4.101869 11.203519 35 H 7.464379 6.980975 6.605615 5.585763 11.055479 36 H 6.046559 4.896466 4.044340 2.566719 9.704549 37 H 10.040474 8.017351 8.055465 3.346268 7.734421 38 H 11.857254 9.960683 9.809655 4.102906 5.626907 39 H 13.960182 12.182590 11.890662 5.843230 3.488303 40 H 12.521770 11.278960 10.552431 4.848543 3.489129 41 H 10.100680 8.806570 8.111342 2.457393 5.644127 42 H 3.934454 3.309116 2.068717 4.954265 12.123387 43 H 4.151324 2.778068 2.083239 5.079056 12.379969 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481926 2.538638 0.000000 14 C 4.070896 3.611980 1.516217 0.000000 15 C 4.720517 4.144227 2.695929 1.567984 0.000000 16 C 5.116279 5.057334 3.898180 2.589652 1.478400 17 C 5.834427 5.739488 4.984158 3.819870 2.449525 18 C 6.397225 5.871704 5.300961 4.368273 2.816590 19 C 5.874429 4.961611 4.502955 3.884548 2.437620 20 C 4.942448 3.921777 3.176037 2.672440 1.468761 21 C 5.500304 4.800126 2.594260 1.467374 1.580378 22 C 6.623022 6.177008 3.871083 2.617121 2.687374 23 C 8.502914 8.397734 6.064534 4.789396 4.902352 24 C 8.808774 8.382799 6.024598 4.833291 4.740814 25 C 10.211181 9.655211 7.301358 6.185116 5.972725 26 C 11.292238 10.882431 8.499355 7.339255 7.181443 27 C 12.584900 12.072726 9.697267 8.585148 8.355011 28 C 12.902936 12.175661 9.859257 8.844173 8.507642 29 C 11.977600 11.100284 8.855111 7.920849 7.522650 30 C 10.613671 9.797236 7.528465 6.552869 6.197504 31 C 14.299399 13.510973 11.215710 10.236607 9.863035 32 H 1.080589 3.137188 4.464567 4.892117 5.500405 33 H 3.150956 1.079889 2.879946 4.054623 4.431494 34 H 5.195487 5.483839 4.174844 2.766731 2.218504 35 H 7.453129 6.918798 6.345327 5.377941 3.813677 36 H 5.973244 4.902679 2.750856 2.174935 2.208851 37 H 9.268184 9.315236 7.001966 5.728549 5.882071 38 H 11.217606 11.003679 8.618560 7.404149 7.350122 39 H 13.432603 13.013961 10.621293 9.482140 9.287260 40 H 12.407927 11.373744 9.223769 8.393311 7.924247 41 H 9.942472 8.981396 6.797569 5.919196 5.502491 42 H 4.148706 2.668297 1.085134 2.174779 2.907749 43 H 3.892969 3.180760 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446141 0.000000 19 C 2.772565 2.378438 1.349006 0.000000 20 C 2.436825 2.723940 2.345387 1.333446 0.000000 21 C 2.638997 3.742991 4.083559 3.662190 2.647697 22 C 3.118523 4.179442 4.711542 4.633939 3.879997 23 C 4.785102 5.670595 6.419868 6.697464 6.157719 24 C 4.862002 5.630199 6.080591 6.236735 5.774413 25 C 6.107241 6.701666 6.966515 7.141319 6.828260 26 C 7.154984 7.721481 8.096289 8.395807 8.118204 27 C 8.359958 8.825184 9.067468 9.361560 9.174525 28 C 8.658044 9.038366 9.058757 9.245217 9.130476 29 C 7.822453 8.191419 8.070390 8.128035 8.011310 30 C 6.521047 6.991073 6.966551 7.000646 6.782313 31 C 10.017514 10.326142 10.263206 10.451489 10.406044 32 H 5.663719 6.312874 7.000939 6.629898 5.798581 33 H 5.513545 6.102974 5.986141 4.899009 3.914093 34 H 1.081343 2.108004 3.394889 3.853740 3.427200 35 H 3.307615 2.181855 1.088657 2.160202 3.324109 36 H 3.477844 4.397164 4.403680 3.725827 2.718625 37 H 5.620931 6.456260 7.292675 7.671445 7.171161 38 H 7.190107 7.817210 8.373521 8.754009 8.426270 39 H 9.207074 9.664501 9.977498 10.338904 10.161285 40 H 8.326507 8.617378 8.319700 8.282287 8.231973 41 H 5.995453 6.454873 6.287445 6.171987 5.937166 42 H 4.304651 5.236401 5.258221 4.251641 2.951455 43 H 4.680550 5.870346 6.284349 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447338 6.306966 5.211372 4.269111 2.794650 29 C 6.478526 5.512633 4.953627 3.762258 2.420057 30 C 5.120031 4.128586 3.772886 2.484439 1.398628 31 C 8.822948 7.722898 6.621440 5.702782 4.228332 32 H 6.331521 7.342505 9.050890 9.478834 10.911696 33 H 5.010690 6.458486 8.786998 8.609265 9.786039 34 H 2.952388 3.073171 4.322040 4.697056 6.031774 35 H 4.930171 5.374197 6.847942 6.425672 7.132384 36 H 1.084756 2.125568 4.475302 3.907857 4.939757 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228584 6.869501 5.064282 4.650165 3.402000 40 H 6.932063 6.144216 5.894671 4.629253 3.402384 41 H 4.457882 3.726132 4.039134 2.673899 2.143534 42 H 2.759948 4.148505 6.475224 6.207032 7.351426 43 H 3.058079 4.073731 6.035758 6.087744 7.361567 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421101 1.397462 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433683 2.452539 3.717616 32 H 11.926157 13.247699 13.643732 12.776351 11.401927 33 H 11.074115 12.194464 12.175066 11.023368 9.775624 34 H 6.937165 8.214137 8.682709 7.986796 6.666647 35 H 8.197561 9.055962 8.980111 8.023883 7.046027 36 H 6.270652 7.329704 7.304782 6.205598 4.916446 37 H 2.911666 4.247241 5.289120 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867033 40 H 3.867358 3.403056 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631889 9.740236 9.747606 8.640811 7.374791 43 H 8.487629 9.693494 9.917334 8.980510 7.666634 31 32 33 34 35 31 C 0.000000 32 H 15.054407 0.000000 33 H 13.461859 4.166399 0.000000 34 H 10.072999 5.610095 6.085658 0.000000 35 H 10.098905 8.023009 6.978771 4.187789 0.000000 36 H 8.618853 6.900894 4.882268 3.961430 5.184875 37 H 6.628396 9.737022 9.759627 5.032264 7.665593 38 H 4.579111 11.772885 11.295695 6.812669 8.525508 39 H 2.673605 14.052534 13.176724 8.981648 9.940946 40 H 2.673769 13.255214 11.196414 8.610064 8.217704 41 H 4.593547 10.782946 8.885399 6.287666 6.416785 42 H 11.050141 5.198662 2.576493 4.789631 6.248937 43 H 11.272777 4.796773 3.545927 4.768900 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634008 2.243057 0.000000 39 H 8.333275 4.693601 2.450812 0.000000 40 H 6.514209 6.336645 4.950915 4.297953 0.000000 41 H 4.097748 4.789948 4.289929 4.949505 2.475368 42 H 2.495267 7.476719 8.882222 10.717150 8.887331 43 H 3.194469 6.906367 8.551355 10.578038 9.394744 41 42 43 41 H 0.000000 42 H 6.536334 0.000000 43 H 7.010341 1.774698 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): 0.3202116 0.0637647 0.0616382 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 2859.4095162178 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000050 0.000031 -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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 208. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1152 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 208. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3182 3140. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000000844 0.000000192 -0.000000406 2 9 0.000000616 0.000001912 -0.000000437 3 9 0.000001183 -0.000000139 0.000000658 4 8 -0.000000387 0.000000072 -0.000000186 5 1 -0.000000441 0.000000081 -0.000000206 6 7 0.000000776 -0.000000181 0.000000579 7 7 0.000000058 -0.000000145 0.000000070 8 7 0.000000495 -0.000000378 0.000000277 9 7 -0.000000254 -0.000000147 -0.000000228 10 7 -0.000000674 -0.000000621 -0.000000249 11 6 0.000000339 0.000000115 0.000000032 12 6 0.000000992 -0.000000432 0.000000641 13 6 0.000000142 -0.000000655 0.000000459 14 6 -0.000000001 -0.000000268 0.000000153 15 6 0.000000528 0.000000335 0.000000081 16 6 0.000000268 0.000000942 -0.000000299 17 6 0.000000864 0.000001499 -0.000000138 18 6 0.000001180 0.000001041 0.000000151 19 6 0.000001347 0.000001080 0.000000407 20 6 0.000001432 0.000000070 0.000000471 21 6 0.000000118 -0.000000279 0.000000158 22 6 -0.000000338 -0.000000183 -0.000000258 23 6 -0.000001223 0.000000001 -0.000000665 24 6 -0.000000739 -0.000000257 -0.000000192 25 6 -0.000000662 -0.000000175 -0.000000264 26 6 -0.000001268 -0.000000162 -0.000000396 27 6 -0.000001120 0.000000165 -0.000000348 28 6 -0.000000738 -0.000000390 -0.000000099 29 6 -0.000000416 -0.000000677 0.000000384 30 6 -0.000000193 -0.000000358 0.000000097 31 6 -0.000000548 -0.000000582 -0.000000283 32 1 0.000000170 0.000000320 -0.000000027 33 1 0.000001269 -0.000000679 0.000000852 34 1 -0.000000088 0.000000967 -0.000000439 35 1 0.000001599 0.000001555 0.000000104 36 1 0.000000358 -0.000000579 0.000000382 37 1 -0.000001580 0.000000149 -0.000000795 38 1 -0.000001558 -0.000000022 -0.000000780 39 1 -0.000001527 -0.000000127 -0.000000725 40 1 0.000000163 -0.000000683 0.000000299 41 1 0.000000168 -0.000000489 0.000000211 42 1 0.000000604 -0.000000848 0.000000615 43 1 -0.000000070 -0.000001042 0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001912 RMS 0.000000659 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 0.000000081 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 106 109 111 116 117 118 124 160 196 DE= 1.09D-11 DEPred=-2.69D-11 R=-4.06D-01 Trust test=-4.06D-01 RLast= 9.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00092 0.00180 0.00210 0.00333 0.00732 Eigenvalues --- 0.01011 0.01300 0.01457 0.01675 0.01813 Eigenvalues --- 0.01879 0.01928 0.01984 0.02012 0.02047 Eigenvalues --- 0.02118 0.02150 0.02170 0.02190 0.02203 Eigenvalues --- 0.02229 0.02234 0.02288 0.02309 0.02427 Eigenvalues --- 0.02461 0.02529 0.02581 0.02734 0.02792 Eigenvalues --- 0.02929 0.03530 0.03623 0.04081 0.05505 Eigenvalues --- 0.05634 0.05810 0.06413 0.06770 0.06997 Eigenvalues --- 0.07258 0.07906 0.09121 0.09748 0.12357 Eigenvalues --- 0.12907 0.13992 0.14993 0.15763 0.15847 Eigenvalues --- 0.15925 0.15947 0.16002 0.16013 0.16099 Eigenvalues --- 0.16425 0.17436 0.19670 0.20439 0.21000 Eigenvalues --- 0.21914 0.22146 0.22621 0.22806 0.23693 Eigenvalues --- 0.23942 0.24219 0.24291 0.24431 0.24984 Eigenvalues --- 0.25130 0.25620 0.26119 0.26292 0.28321 Eigenvalues --- 0.28674 0.29715 0.30194 0.31534 0.31818 Eigenvalues --- 0.32908 0.33789 0.34396 0.35014 0.35021 Eigenvalues --- 0.35188 0.35332 0.35381 0.35468 0.35475 Eigenvalues --- 0.35493 0.35610 0.35682 0.35750 0.35936 Eigenvalues --- 0.36006 0.36131 0.36420 0.40543 0.41438 Eigenvalues --- 0.42763 0.42773 0.43669 0.46125 0.46679 Eigenvalues --- 0.46975 0.47091 0.48344 0.49263 0.49980 Eigenvalues --- 0.50491 0.51089 0.51667 0.52850 0.53568 Eigenvalues --- 0.55029 0.55879 0.57019 0.59666 0.61376 Eigenvalues --- 0.64658 0.66710 1.35760 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-1.18498818D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39642 0.60358 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002424 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 -0.00000 0.00000 -0.00000 3.29531 R2 3.24083 0.00000 0.00000 0.00000 0.00000 3.24083 R3 2.54101 -0.00000 0.00000 -0.00000 0.00000 2.54101 R4 2.55794 -0.00000 -0.00000 -0.00000 -0.00000 2.55794 R5 1.85483 -0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60610 -0.00000 0.00000 0.00000 0.00000 2.60610 R7 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49689 -0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56053 0.00000 -0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 -0.00000 0.00000 0.00000 2.49263 R11 2.53144 -0.00000 -0.00000 0.00000 -0.00000 2.53144 R12 2.74701 0.00000 0.00000 -0.00000 0.00000 2.74701 R13 2.45495 -0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60338 0.00000 -0.00000 0.00000 0.00000 2.60338 R15 2.18740 -0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 0.00000 -0.00000 0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 0.00000 -0.00000 2.04069 R18 2.86524 -0.00000 -0.00000 0.00000 0.00000 2.86524 R19 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06492 0.00000 0.00000 -0.00000 0.00000 2.06492 R21 2.96306 0.00000 -0.00000 -0.00000 -0.00000 2.96306 R22 2.77293 -0.00000 -0.00000 -0.00000 -0.00000 2.77293 R23 2.79377 -0.00000 -0.00000 0.00000 0.00000 2.79377 R24 2.77556 -0.00000 0.00000 -0.00000 -0.00000 2.77556 R25 2.98648 -0.00000 -0.00000 0.00000 0.00000 2.98648 R26 2.54024 -0.00000 -0.00000 0.00000 -0.00000 2.54024 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73281 -0.00000 0.00000 -0.00000 0.00000 2.73281 R29 2.54925 0.00000 -0.00000 0.00000 -0.00000 2.54925 R30 2.05726 -0.00000 -0.00000 0.00000 -0.00000 2.05726 R31 2.51985 0.00000 0.00000 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-2.52081 0.00000 0.00001 -0.00000 0.00000 -2.52081 D56 0.49078 0.00000 0.00000 -0.00000 0.00000 0.49078 D57 1.19138 0.00000 0.00001 -0.00000 0.00001 1.19138 D58 -2.08022 0.00000 0.00001 -0.00000 0.00001 -2.08021 D59 -0.21488 -0.00000 0.00000 0.00000 0.00000 -0.21487 D60 -2.56671 0.00000 0.00000 0.00000 0.00000 -2.56671 D61 2.31336 -0.00000 -0.00000 0.00000 -0.00000 2.31336 D62 -0.03848 -0.00000 -0.00000 0.00000 -0.00000 -0.03848 D63 3.13313 0.00000 0.00000 0.00000 0.00000 3.13313 D64 -0.20401 -0.00000 0.00000 -0.00000 0.00000 -0.20400 D65 -0.02304 -0.00000 -0.00000 -0.00000 -0.00000 -0.02304 D66 2.92301 -0.00000 0.00000 -0.00000 -0.00000 2.92300 D67 -2.84901 -0.00000 0.00000 -0.00000 0.00000 -2.84901 D68 0.46869 -0.00000 0.00000 -0.00000 0.00000 0.46869 D69 0.48420 0.00000 0.00000 -0.00000 0.00000 0.48420 D70 -2.48129 0.00000 0.00000 -0.00000 0.00000 -2.48129 D71 -0.25702 -0.00000 -0.00000 -0.00000 -0.00000 -0.25702 D72 2.69608 -0.00000 -0.00000 0.00000 -0.00000 2.69608 D73 2.76701 0.00000 -0.00001 0.00000 -0.00000 2.76701 D74 -0.24008 -0.00000 -0.00000 0.00000 -0.00000 -0.24008 D75 -0.09113 0.00000 0.00002 0.00000 0.00002 -0.09111 D76 3.02336 0.00000 0.00002 0.00000 0.00002 3.02338 D77 1.24785 0.00000 0.00002 0.00000 0.00002 1.24787 D78 -1.92084 0.00000 0.00002 0.00000 0.00002 -1.92083 D79 -2.68773 0.00000 0.00002 0.00000 0.00002 -2.68772 D80 0.42676 0.00000 0.00002 0.00000 0.00002 0.42677 D81 0.00534 -0.00000 0.00000 -0.00000 -0.00000 0.00534 D82 -3.13558 -0.00000 -0.00000 -0.00000 -0.00000 -3.13558 D83 3.13998 0.00000 -0.00000 0.00000 -0.00000 3.13998 D84 -0.00094 -0.00000 -0.00000 0.00000 -0.00000 -0.00094 D85 3.14126 -0.00000 -0.00001 0.00000 -0.00001 3.14125 D86 -0.00034 -0.00000 -0.00001 0.00000 -0.00001 -0.00036 D87 -0.00104 -0.00000 -0.00001 0.00000 -0.00001 -0.00105 D88 3.14054 0.00000 -0.00001 -0.00000 -0.00001 3.14053 D89 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D90 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00025 D91 0.00010 0.00000 -0.00000 0.00000 0.00000 0.00010 D92 -3.14133 -0.00000 -0.00000 -0.00000 -0.00000 -3.14133 D93 -3.14144 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D94 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D95 0.00014 -0.00000 -0.00000 0.00000 -0.00000 0.00014 D96 -3.14151 0.00000 0.00000 -0.00000 0.00000 -3.14151 D97 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D98 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D100 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D101 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14158 0.00000 -0.00000 0.00000 0.00000 3.14158 D104 0.00019 -0.00000 -0.00000 0.00000 -0.00000 0.00019 D105 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 -0.00000 0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.722635D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733032 5.276198 7.319080 2 9 0 -1.124210 7.878448 3.771847 3 9 0 3.834169 9.718465 3.960921 4 8 0 3.139137 5.677420 4.877601 5 1 0 3.376309 5.429706 3.957928 6 7 0 5.318588 7.406526 0.969529 7 7 0 4.495064 6.001975 2.519021 8 7 0 4.997047 7.113090 3.110113 9 7 0 2.016981 7.547534 8.471806 10 7 0 -0.448196 9.374202 15.437686 11 6 0 4.708220 6.228173 1.237117 12 6 0 5.478251 7.936419 2.169344 13 6 0 4.934068 7.260072 4.554946 14 6 0 3.530437 6.987294 5.059256 15 6 0 2.380827 8.044516 4.920508 16 6 0 1.044599 7.520283 4.566474 17 6 0 0.090870 8.347852 4.105489 18 6 0 0.283486 9.778382 4.193839 19 6 0 1.558959 10.217540 4.182615 20 6 0 2.589619 9.395875 4.384323 21 6 0 3.039609 7.615141 6.291361 22 6 0 2.290509 6.927898 7.363247 23 6 0 1.090040 5.482119 8.895559 24 6 0 1.333217 6.743661 9.357346 25 6 0 0.942608 7.293537 10.668626 26 6 0 0.246674 6.522418 11.606430 27 6 0 -0.113159 7.052111 12.832595 28 6 0 0.221072 8.374184 13.142824 29 6 0 0.916025 9.154790 12.215141 30 6 0 1.270731 8.614339 10.991083 31 6 0 -0.149326 8.927541 14.412488 32 1 0 4.413353 5.519030 0.476958 33 1 0 5.925093 8.892304 2.399077 34 1 0 0.837686 6.466700 4.694737 35 1 0 -0.579303 10.398616 4.430643 36 1 0 3.646672 8.420297 6.691228 37 1 0 0.580461 4.667272 9.387236 38 1 0 -0.020184 5.496156 11.383102 39 1 0 -0.652075 6.446649 13.551917 40 1 0 1.174896 10.179374 12.455860 41 1 0 1.808980 9.212624 10.267076 42 1 0 5.278750 8.256684 4.810827 43 1 0 5.595412 6.522584 5.016196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245799 0.000000 3 F 5.951953 5.292157 0.000000 4 O 2.845862 4.923753 4.201596 0.000000 5 H 3.744498 5.126951 4.313130 0.981535 0.000000 6 N 7.596796 7.041686 4.061648 4.797170 4.075634 7 N 5.585350 6.055325 4.040811 2.739849 1.910382 8 N 5.634125 6.204309 2.977270 2.938876 2.485833 9 N 2.562884 5.662702 5.325711 4.204149 5.167985 10 N 9.352174 11.780750 12.254522 11.749492 12.726772 11 C 6.837271 6.570046 4.512783 4.002309 3.132786 12 C 6.900959 6.794400 3.014704 4.231925 3.728379 13 C 4.671490 6.139899 2.757959 2.414678 2.476546 14 C 3.356385 4.910938 2.959372 1.379088 1.913834 15 C 3.719728 3.692192 2.415598 2.485965 2.958847 16 C 3.617555 2.337401 3.602832 2.807139 3.190252 17 C 4.739085 1.344647 3.988955 4.125445 4.396755 18 C 5.669037 2.401965 3.558818 5.043824 5.341553 19 C 5.855304 3.583222 2.339830 4.857228 5.126071 20 C 5.130135 4.058354 1.353602 3.791069 4.065857 21 C 2.869495 4.873876 3.238247 2.400705 3.214716 22 C 1.743802 5.045989 4.663257 2.909003 3.875531 23 C 1.714972 6.074350 7.058861 4.514524 5.441504 24 C 2.543192 6.206810 6.650234 4.946345 5.920677 25 C 3.989221 7.223532 7.696408 6.400980 7.377685 26 C 4.705708 8.068384 9.029875 7.372754 8.335959 27 C 6.079567 9.154355 10.069630 8.703398 9.673071 28 C 6.767535 9.480018 9.958358 9.170689 10.148289 29 C 6.299396 8.779569 8.772995 8.418659 9.386736 30 C 4.984026 7.641638 7.563959 7.034991 8.002538 31 C 8.197073 10.736583 11.212896 10.596761 11.574228 32 H 7.352396 6.862051 5.487140 4.584144 3.633262 33 H 7.406486 7.252935 2.737492 4.923425 4.573391 34 H 3.017635 2.587237 4.482340 2.439893 2.839515 35 H 6.318951 2.661237 4.490210 6.026298 6.368704 36 H 3.733842 5.619404 3.029021 3.327192 4.060500 37 H 2.444684 6.689555 8.096052 5.282427 6.154304 38 H 4.431526 8.051422 9.368709 7.234343 8.165402 39 H 6.775467 9.895591 11.082345 9.497829 10.454983 40 H 7.123143 9.273199 8.913370 9.030827 9.981003 41 H 4.918526 7.250629 6.642654 6.581293 7.521458 42 H 5.267518 6.497725 2.223951 3.351866 3.512623 43 H 4.666340 6.967072 3.798583 2.601307 2.690489 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197844 6.630633 6.149576 0.000000 10 N 15.698889 14.237262 13.665005 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830978 15.431860 12 C 1.321300 2.197955 1.339581 7.200879 14.602702 13 C 3.608950 2.433212 1.453655 4.892221 12.323650 14 C 4.483202 2.890355 2.442524 3.774907 11.368319 15 C 4.964645 3.795934 3.315070 3.604316 10.971895 16 C 5.587301 4.289875 4.231860 4.024660 11.128734 17 C 6.168417 5.236120 5.156160 4.838919 11.391342 18 C 6.432272 5.899462 5.522309 5.126664 11.274875 19 C 5.688631 5.399931 4.754821 5.073055 11.463705 20 C 4.802666 4.316090 3.553931 4.522367 11.463230 21 C 5.793026 4.353297 3.768813 2.409291 9.945570 22 C 7.090696 5.402214 5.044679 1.299104 8.870258 23 C 9.187269 7.247391 7.169111 2.303199 7.766203 24 C 9.310104 7.570341 7.251761 1.377652 6.860300 25 C 10.641167 8.983548 8.579169 2.458619 5.385855 26 C 11.817343 10.044932 9.752042 3.743088 4.826390 27 C 13.052272 11.344969 10.983832 4.878465 3.505831 28 C 13.232918 11.694424 11.182825 5.072183 2.591206 29 C 12.202572 10.805763 10.184538 4.219944 3.506285 30 C 10.875453 9.433801 8.845839 2.835792 4.827461 31 C 14.591939 13.099001 12.550739 6.472171 1.157524 32 H 2.150516 2.099985 3.132928 8.589239 16.196308 33 H 2.149183 3.226975 2.128954 7.345733 14.520895 34 H 5.902451 4.280902 4.497681 4.101853 11.203483 35 H 7.464384 6.980971 6.605616 5.585729 11.055389 36 H 6.046558 4.896464 4.044340 2.566723 9.704556 37 H 10.040476 8.017352 8.055466 3.346268 7.734421 38 H 11.857255 9.960685 9.809660 4.102906 5.626907 39 H 13.960182 12.182593 11.890668 5.843230 3.488303 40 H 12.521768 11.278960 10.552437 4.848543 3.489128 41 H 10.100679 8.806569 8.111346 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954271 12.123403 43 H 4.151324 2.778071 2.083240 5.079069 12.380000 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070895 3.611982 1.516217 0.000000 15 C 4.720512 4.144228 2.695928 1.567984 0.000000 16 C 5.116276 5.057339 3.898180 2.589653 1.478400 17 C 5.834426 5.739496 4.984159 3.819871 2.449525 18 C 6.397223 5.871711 5.300962 4.368273 2.816589 19 C 5.874424 4.961615 4.502956 3.884548 2.437619 20 C 4.942440 3.921778 3.176037 2.672440 1.468761 21 C 5.500302 4.800127 2.594260 1.467374 1.580378 22 C 6.623021 6.177009 3.871084 2.617121 2.687372 23 C 8.502915 8.397736 6.064535 4.789396 4.902351 24 C 8.808774 8.382801 6.024604 4.833292 4.740806 25 C 10.211180 9.655214 7.301366 6.185117 5.972713 26 C 11.292237 10.882435 8.499365 7.339257 7.181430 27 C 12.584899 12.072730 9.697279 8.585150 8.354996 28 C 12.902934 12.175665 9.859270 8.844175 8.507626 29 C 11.977598 11.100288 8.855123 7.920851 7.522635 30 C 10.613669 9.797239 7.528475 6.552871 6.197491 31 C 14.299396 13.510978 11.215724 10.236609 9.863016 32 H 1.080589 3.137188 4.464567 4.892115 5.500398 33 H 3.150956 1.079889 2.879946 4.054626 4.431499 34 H 5.195485 5.483843 4.174844 2.766731 2.218504 35 H 7.453128 6.918805 6.345327 5.377940 3.813676 36 H 5.973242 4.902679 2.750856 2.174935 2.208852 37 H 9.268185 9.315237 7.001966 5.728549 5.882071 38 H 11.217606 11.003682 8.618569 7.404150 7.350110 39 H 13.432602 13.013966 10.621306 9.482142 9.287244 40 H 12.407924 11.373748 9.223781 8.393313 7.924230 41 H 9.942469 8.981398 6.797577 5.919197 5.502479 42 H 4.148706 2.668296 1.085134 2.174779 2.907749 43 H 3.892971 3.180758 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446141 0.000000 19 C 2.772564 2.378438 1.349006 0.000000 20 C 2.436824 2.723940 2.345388 1.333446 0.000000 21 C 2.638996 3.742989 4.083555 3.662188 2.647697 22 C 3.118518 4.179434 4.711533 4.633933 3.879996 23 C 4.785098 5.670586 6.419858 6.697458 6.157717 24 C 4.861985 5.630174 6.080565 6.236717 5.774404 25 C 6.107215 6.701627 6.966474 7.141290 6.828246 26 C 7.154956 7.721437 8.096243 8.395776 8.118188 27 C 8.359926 8.825132 9.067413 9.361521 9.174505 28 C 8.658009 9.038311 9.058697 9.245174 9.130455 29 C 7.822421 8.191367 8.070332 8.127994 8.011289 30 C 6.521019 6.991029 6.966503 7.000612 6.782296 31 C 10.017476 10.326081 10.263139 10.451442 10.406020 32 H 5.663714 6.312870 7.000934 6.629891 5.798572 33 H 5.513554 6.102985 5.986153 4.899019 3.914099 34 H 1.081343 2.108004 3.394890 3.853740 3.427200 35 H 3.307615 2.181855 1.088656 2.160202 3.324109 36 H 3.477843 4.397161 4.403676 3.725825 2.718626 37 H 5.620929 6.456254 7.292668 7.671442 7.171161 38 H 7.190082 7.817171 8.373481 8.753981 8.426257 39 H 9.207040 9.664447 9.977442 10.338865 10.161265 40 H 8.326474 8.617324 8.319639 8.282243 8.231952 41 H 5.995428 6.454834 6.287401 6.171955 5.937151 42 H 4.304652 5.236403 5.258222 4.251641 2.951455 43 H 4.680550 5.870347 6.284349 5.535387 4.205932 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365237 0.000000 25 C 4.864288 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447338 6.306966 5.211373 4.269112 2.794650 29 C 6.478527 5.512634 4.953627 3.762258 2.420057 30 C 5.120031 4.128586 3.772887 2.484439 1.398628 31 C 8.822948 7.722898 6.621440 5.702782 4.228332 32 H 6.331519 7.342503 9.050890 9.478831 10.911693 33 H 5.010692 6.458489 8.787001 8.609268 9.786044 34 H 2.952387 3.073166 4.322036 4.697040 6.031751 35 H 4.930166 5.374186 6.847929 6.425639 7.132332 36 H 1.084756 2.125568 4.475303 3.907860 4.939762 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228584 6.869501 5.064282 4.650165 3.402000 40 H 6.932063 6.144216 5.894671 4.629253 3.402384 41 H 4.457882 3.726133 4.039134 2.673899 2.143534 42 H 2.759947 4.148506 6.475225 6.207036 7.351434 43 H 3.058080 4.073734 6.035760 6.087755 7.361584 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716906 2.452469 1.433682 2.452539 3.717616 32 H 11.926153 13.247695 13.643726 12.776345 11.401922 33 H 11.074121 12.194470 12.175073 11.023375 9.775629 34 H 6.937139 8.214107 8.682677 7.986767 6.666623 35 H 8.197504 9.055893 8.980034 8.023810 7.045966 36 H 6.270657 7.329710 7.304789 6.205605 4.916452 37 H 2.911666 4.247242 5.289120 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867357 3.403055 2.154160 1.083851 2.145714 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631899 9.740249 9.747619 8.640824 7.374801 43 H 8.487649 9.693518 9.917360 8.980534 7.666654 31 32 33 34 35 31 C 0.000000 32 H 15.054400 0.000000 33 H 13.461867 4.166399 0.000000 34 H 10.072965 5.610092 6.085665 0.000000 35 H 10.098820 8.023005 6.978783 4.187789 0.000000 36 H 8.618860 6.900891 4.882270 3.961430 5.184868 37 H 6.628396 9.737023 9.759629 5.032262 7.665584 38 H 4.579111 11.772882 11.295701 6.812645 8.525457 39 H 2.673605 14.052530 13.176731 8.981617 9.940875 40 H 2.673769 13.255207 11.196420 8.610035 8.217627 41 H 4.593547 10.782940 8.885404 6.287645 6.416730 42 H 11.050156 5.198661 2.576492 4.789631 6.248936 43 H 11.272805 4.796776 3.545924 4.768901 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634013 2.243057 0.000000 39 H 8.333281 4.693601 2.450812 0.000000 40 H 6.514216 6.336645 4.950915 4.297953 0.000000 41 H 4.097753 4.789948 4.289929 4.949505 2.475368 42 H 2.495267 7.476718 8.882231 10.717163 8.887344 43 H 3.194470 6.906367 8.551373 10.578063 9.394769 41 42 43 41 H 0.000000 42 H 6.536343 0.000000 43 H 7.010359 1.774698 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): 0.3202128 0.0637649 0.0616383 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 2859.4104503498 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000032 -0.000018 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2666. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3308 1211. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2666. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3308 319. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 A.U. after 4 cycles NFock= 4 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 -0.000000983 0.000000017 -0.000000542 2 9 0.000000496 0.000001877 -0.000000521 3 9 0.000001284 -0.000000131 0.000000683 4 8 -0.000000440 -0.000000024 -0.000000176 5 1 -0.000000394 0.000000062 -0.000000249 6 7 0.000000883 -0.000000158 0.000000441 7 7 0.000000126 -0.000000151 0.000000049 8 7 0.000000369 -0.000000437 0.000000347 9 7 -0.000000297 -0.000000272 0.000000087 10 7 -0.000000629 -0.000000613 -0.000000091 11 6 0.000000324 0.000000041 0.000000202 12 6 0.000000933 -0.000000376 0.000000633 13 6 0.000000205 -0.000000625 0.000000370 14 6 0.000000065 -0.000000183 0.000000080 15 6 0.000000439 0.000000330 0.000000093 16 6 0.000000401 0.000000844 -0.000000125 17 6 0.000000871 0.000001260 -0.000000127 18 6 0.000001391 0.000001401 0.000000041 19 6 0.000001519 0.000000743 0.000000392 20 6 0.000001153 0.000000338 0.000000462 21 6 0.000000102 -0.000000235 0.000000110 22 6 -0.000000421 -0.000000152 -0.000000084 23 6 -0.000001197 0.000000150 -0.000000605 24 6 -0.000000666 -0.000000070 -0.000000276 25 6 -0.000000725 -0.000000215 -0.000000219 26 6 -0.000001143 -0.000000070 -0.000000614 27 6 -0.000001177 -0.000000338 -0.000000491 28 6 -0.000000688 -0.000000423 -0.000000151 29 6 -0.000000163 -0.000000417 0.000000022 30 6 -0.000000267 -0.000000545 0.000000016 31 6 -0.000000680 -0.000000404 -0.000000015 32 1 0.000000215 0.000000308 -0.000000032 33 1 0.000001248 -0.000000645 0.000000855 34 1 -0.000000093 0.000000999 -0.000000444 35 1 0.000001472 0.000001604 0.000000104 36 1 0.000000382 -0.000000548 0.000000406 37 1 -0.000001572 0.000000164 -0.000000827 38 1 -0.000001553 0.000000053 -0.000000733 39 1 -0.000001516 -0.000000123 -0.000000642 40 1 0.000000146 -0.000000665 0.000000355 41 1 0.000000095 -0.000000495 0.000000260 42 1 0.000000599 -0.000000854 0.000000627 43 1 -0.000000113 -0.000001022 0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001877 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000041 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 106 109 111 116 117 118 124 160 197 DE= -1.96D-11 DEPred=-2.72D-11 R= 7.18D-01 Trust test= 7.18D-01 RLast= 5.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00063 0.00209 0.00300 0.00335 0.00743 Eigenvalues --- 0.01031 0.01314 0.01472 0.01660 0.01827 Eigenvalues --- 0.01882 0.01933 0.01997 0.02014 0.02050 Eigenvalues --- 0.02120 0.02152 0.02170 0.02190 0.02205 Eigenvalues --- 0.02226 0.02233 0.02297 0.02300 0.02428 Eigenvalues --- 0.02464 0.02533 0.02597 0.02732 0.02794 Eigenvalues --- 0.02934 0.03430 0.03652 0.03980 0.05528 Eigenvalues --- 0.05617 0.05672 0.06289 0.06779 0.07089 Eigenvalues --- 0.07294 0.07929 0.09123 0.09822 0.12429 Eigenvalues --- 0.12950 0.13685 0.15115 0.15745 0.15849 Eigenvalues --- 0.15920 0.15949 0.16002 0.16013 0.16104 Eigenvalues --- 0.16448 0.17399 0.19341 0.20422 0.21039 Eigenvalues --- 0.21951 0.22211 0.22656 0.22848 0.23694 Eigenvalues --- 0.24033 0.24244 0.24307 0.24442 0.24945 Eigenvalues --- 0.24997 0.25492 0.25696 0.26212 0.28169 Eigenvalues --- 0.28720 0.29650 0.30154 0.31558 0.31862 Eigenvalues --- 0.32938 0.33512 0.34368 0.34977 0.35013 Eigenvalues --- 0.35143 0.35325 0.35381 0.35412 0.35480 Eigenvalues --- 0.35507 0.35556 0.35648 0.35754 0.35965 Eigenvalues --- 0.36011 0.36148 0.36384 0.40721 0.41478 Eigenvalues --- 0.42679 0.42769 0.44159 0.46138 0.46681 Eigenvalues --- 0.47029 0.47054 0.48254 0.49283 0.50191 Eigenvalues --- 0.50616 0.51069 0.51707 0.52840 0.53693 Eigenvalues --- 0.55488 0.55937 0.56988 0.59809 0.60908 Eigenvalues --- 0.64657 0.66318 1.34029 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-3.41481715D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73981 0.26019 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001556 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.24083 -0.00000 -0.00000 -0.00000 -0.00000 3.24083 R3 2.54101 0.00000 -0.00000 0.00000 0.00000 2.54101 R4 2.55794 -0.00000 0.00000 -0.00000 -0.00000 2.55794 R5 1.85483 0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60610 0.00000 -0.00000 -0.00000 -0.00000 2.60610 R7 2.55824 0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56053 0.00000 -0.00000 0.00000 0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 -0.00000 -0.00000 2.49263 R11 2.53144 0.00000 0.00000 -0.00000 0.00000 2.53144 R12 2.74701 -0.00000 -0.00000 0.00000 -0.00000 2.74701 R13 2.45495 0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60338 -0.00000 -0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 0.00000 -0.00000 -0.00000 -0.00000 2.86524 R19 2.05061 -0.00000 -0.00000 -0.00000 -0.00000 2.05061 R20 2.06492 0.00000 -0.00000 0.00000 0.00000 2.06492 R21 2.96306 -0.00000 0.00000 0.00000 0.00000 2.96306 R22 2.77293 -0.00000 0.00000 -0.00000 -0.00000 2.77293 R23 2.79377 -0.00000 -0.00000 -0.00000 -0.00000 2.79377 R24 2.77556 -0.00000 0.00000 -0.00000 -0.00000 2.77556 R25 2.98648 0.00000 -0.00000 0.00000 0.00000 2.98648 R26 2.54024 0.00000 0.00000 -0.00000 -0.00000 2.54024 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73281 0.00000 -0.00000 0.00000 0.00000 2.73281 R29 2.54925 -0.00000 0.00000 0.00000 0.00000 2.54925 R30 2.05726 0.00000 0.00000 0.00000 0.00000 2.05726 R31 2.51985 -0.00000 -0.00000 0.00000 0.00000 2.51985 R32 2.79168 0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 0.00000 0.00000 -0.00000 0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 -0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R41 2.64280 0.00000 0.00000 -0.00000 0.00000 2.64280 R42 2.04793 0.00000 0.00000 -0.00000 0.00000 2.04793 R43 2.64082 0.00000 0.00000 -0.00000 0.00000 2.64082 R44 2.70927 0.00000 0.00000 0.00000 0.00000 2.70927 R45 2.61590 0.00000 -0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 0.00000 -0.00000 2.04566 A1 1.55364 -0.00000 -0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79678 0.00000 -0.00000 0.00000 0.00000 1.79678 A4 1.79616 -0.00000 -0.00000 -0.00000 -0.00000 1.79616 A5 1.90786 0.00000 0.00000 0.00000 0.00000 1.90786 A6 2.09492 -0.00000 -0.00000 0.00000 -0.00000 2.09492 A7 2.28028 0.00000 0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 -0.00000 -0.00000 -0.00000 -0.00000 1.95486 A9 1.99789 0.00000 0.00000 0.00000 0.00000 1.99789 A10 2.15941 -0.00000 -0.00000 0.00000 0.00000 2.15941 A11 2.12589 -0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93105 0.00000 0.00000 0.00000 0.00000 1.93105 A16 1.88965 0.00000 0.00000 -0.00000 0.00000 1.88965 A17 1.90190 -0.00000 -0.00000 -0.00000 -0.00000 1.90190 A18 1.96151 -0.00000 0.00000 -0.00000 -0.00000 1.96151 A19 1.87389 0.00000 -0.00000 0.00000 0.00000 1.87389 A20 1.90506 0.00000 0.00000 -0.00000 -0.00000 1.90506 A21 1.97114 0.00000 0.00000 0.00000 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2.12815 -0.00000 -0.00000 -0.00000 -0.00000 2.12815 A41 2.05348 -0.00000 -0.00000 0.00000 -0.00000 2.05348 A42 2.11354 -0.00000 -0.00000 -0.00000 -0.00000 2.11354 A43 2.10864 0.00000 0.00000 0.00000 0.00000 2.10864 A44 2.18929 0.00000 -0.00000 -0.00000 -0.00000 2.18929 A45 2.02630 -0.00000 -0.00000 -0.00000 -0.00000 2.02630 A46 2.14646 0.00000 0.00000 0.00000 0.00000 2.14647 A47 1.92983 -0.00000 -0.00000 0.00000 0.00000 1.92983 A48 1.94079 -0.00000 -0.00000 -0.00000 -0.00000 1.94079 A49 1.98896 0.00000 -0.00000 0.00000 0.00000 1.98896 A50 2.19489 -0.00000 0.00000 0.00000 0.00000 2.19489 A51 2.09905 0.00000 -0.00000 -0.00000 -0.00000 2.09905 A52 1.93382 0.00000 0.00000 0.00000 0.00000 1.93382 A53 2.10020 -0.00000 -0.00000 -0.00000 -0.00000 2.10020 A54 2.24914 -0.00000 0.00000 0.00000 0.00000 2.24914 A55 1.99344 -0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 0.00000 0.00000 0.00000 0.00000 2.07771 A57 2.21203 -0.00000 -0.00000 0.00000 0.00000 2.21203 A58 2.12019 -0.00000 -0.00000 0.00000 0.00000 2.12019 A59 2.08866 -0.00000 -0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 0.00000 0.00000 -0.00000 0.00000 2.07433 A61 2.10874 0.00000 0.00000 0.00000 0.00000 2.10874 A62 2.10157 -0.00000 0.00000 -0.00000 0.00000 2.10157 A63 2.07288 -0.00000 -0.00000 -0.00000 -0.00000 2.07288 A64 2.09030 -0.00000 -0.00000 -0.00000 -0.00000 2.09030 A65 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A66 2.09412 -0.00000 -0.00000 -0.00000 -0.00000 2.09412 A67 2.09399 -0.00000 0.00000 0.00000 0.00000 2.09399 A68 2.09391 0.00000 -0.00000 -0.00000 -0.00000 2.09391 A69 2.09528 0.00000 -0.00000 0.00000 -0.00000 2.09528 A70 2.09018 -0.00000 -0.00000 -0.00000 -0.00000 2.09018 A71 2.09368 -0.00000 -0.00000 -0.00000 -0.00000 2.09368 A72 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07645 -0.00000 0.00000 -0.00000 -0.00000 2.07645 A75 2.09791 -0.00000 -0.00000 -0.00000 -0.00000 2.09791 A76 3.14156 -0.00000 -0.00000 -0.00000 -0.00000 3.14156 A77 3.14184 0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00920 0.00000 0.00000 0.00000 0.00000 0.00921 D2 3.12518 -0.00000 -0.00000 0.00000 0.00000 3.12518 D3 -0.00783 -0.00000 -0.00000 -0.00000 -0.00000 -0.00784 D4 3.14003 0.00000 -0.00000 0.00000 0.00000 3.14003 D5 -0.81324 -0.00000 0.00000 0.00000 0.00000 -0.81324 D6 1.73356 -0.00000 0.00000 0.00000 0.00000 1.73356 D7 2.95455 0.00000 0.00000 0.00000 0.00000 2.95455 D8 -0.00820 -0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D9 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D10 0.00769 -0.00000 0.00000 -0.00000 -0.00000 0.00769 D11 -3.13187 -0.00000 0.00000 -0.00000 -0.00000 -3.13187 D12 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D13 3.12650 0.00000 0.00000 -0.00000 -0.00000 3.12650 D14 0.00525 0.00000 0.00000 0.00000 0.00000 0.00525 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00506 0.00000 -0.00000 0.00000 0.00000 -0.00506 D17 3.13459 0.00000 -0.00000 0.00000 0.00000 3.13459 D18 -3.12954 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D54 3.04230 -0.00000 -0.00000 0.00000 -0.00000 3.04230 D55 -2.52081 0.00000 -0.00000 0.00000 0.00000 -2.52081 D56 0.49078 -0.00000 -0.00000 0.00000 -0.00000 0.49078 D57 1.19138 -0.00000 -0.00000 0.00000 0.00000 1.19138 D58 -2.08021 -0.00000 -0.00000 0.00000 -0.00000 -2.08021 D59 -0.21487 0.00000 -0.00000 0.00000 -0.00000 -0.21487 D60 -2.56671 -0.00000 -0.00000 -0.00000 -0.00000 -2.56671 D61 2.31336 0.00000 0.00000 -0.00000 0.00000 2.31336 D62 -0.03848 0.00000 0.00000 -0.00000 -0.00000 -0.03848 D63 3.13313 -0.00000 -0.00000 -0.00000 -0.00000 3.13313 D64 -0.20400 0.00000 -0.00000 0.00000 0.00000 -0.20400 D65 -0.02304 0.00000 0.00000 0.00000 0.00000 -0.02304 D66 2.92300 0.00000 0.00000 0.00000 0.00000 2.92301 D67 -2.84901 -0.00000 -0.00000 -0.00000 -0.00000 -2.84901 D68 0.46869 0.00000 -0.00000 -0.00000 -0.00000 0.46869 D69 0.48420 -0.00000 -0.00000 -0.00000 -0.00000 0.48420 D70 -2.48129 -0.00000 -0.00000 -0.00000 -0.00000 -2.48129 D71 -0.25702 0.00000 0.00000 0.00000 0.00000 -0.25702 D72 2.69608 0.00000 0.00000 0.00000 0.00000 2.69608 D73 2.76701 -0.00000 0.00000 -0.00000 -0.00000 2.76701 D74 -0.24008 0.00000 0.00000 -0.00000 -0.00000 -0.24009 D75 -0.09111 -0.00000 -0.00001 -0.00001 -0.00001 -0.09112 D76 3.02338 -0.00000 -0.00001 -0.00001 -0.00001 3.02337 D77 1.24787 -0.00000 -0.00000 -0.00001 -0.00001 1.24786 D78 -1.92083 -0.00000 -0.00001 -0.00001 -0.00001 -1.92084 D79 -2.68772 -0.00000 -0.00000 -0.00001 -0.00001 -2.68773 D80 0.42677 -0.00000 -0.00000 -0.00001 -0.00001 0.42676 D81 0.00534 0.00000 0.00000 0.00000 0.00000 0.00534 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D83 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D84 -0.00094 0.00000 0.00000 -0.00000 0.00000 -0.00094 D85 3.14125 0.00000 0.00000 -0.00000 -0.00000 3.14125 D86 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 D87 -0.00105 0.00000 0.00000 -0.00000 -0.00000 -0.00105 D88 3.14053 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D89 -3.14150 -0.00000 -0.00000 -0.00000 -0.00000 -3.14150 D90 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D91 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D92 -3.14133 0.00000 0.00000 -0.00000 -0.00000 -3.14133 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.14151 0.00000 -0.00000 0.00000 0.00000 -3.14151 D97 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14120 -0.00000 -0.00000 0.00000 -0.00000 3.14120 D100 -0.00026 -0.00000 -0.00000 0.00000 0.00000 -0.00026 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14158 -0.00000 -0.00000 0.00000 0.00000 3.14158 D104 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D105 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.872174D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733010 5.276207 7.319072 2 9 0 -1.124211 7.878439 3.771820 3 9 0 3.834161 9.718468 3.960918 4 8 0 3.139135 5.677424 4.877604 5 1 0 3.376313 5.429707 3.957933 6 7 0 5.318604 7.406520 0.969539 7 7 0 4.495079 6.001971 2.519032 8 7 0 4.997052 7.113091 3.110122 9 7 0 2.016972 7.547539 8.471805 10 7 0 -0.448162 9.374187 15.437706 11 6 0 4.708241 6.228164 1.237128 12 6 0 5.478257 7.936419 2.169351 13 6 0 4.934064 7.260079 4.554954 14 6 0 3.530431 6.987300 5.059257 15 6 0 2.380819 8.044518 4.920501 16 6 0 1.044594 7.520281 4.566460 17 6 0 0.090866 8.347847 4.105469 18 6 0 0.283478 9.778377 4.193816 19 6 0 1.558949 10.217539 4.182599 20 6 0 2.589610 9.395877 4.384314 21 6 0 3.039596 7.615147 6.291358 22 6 0 2.290494 6.927905 7.363243 23 6 0 1.090021 5.482127 8.895553 24 6 0 1.333206 6.743666 9.357344 25 6 0 0.942606 7.293538 10.668628 26 6 0 0.246670 6.522420 11.606430 27 6 0 -0.113154 7.052109 12.832600 28 6 0 0.221089 8.374178 13.142834 29 6 0 0.916043 9.154783 12.215153 30 6 0 1.270739 8.614337 10.991090 31 6 0 -0.149299 8.927531 14.412503 32 1 0 4.413381 5.519016 0.476971 33 1 0 5.925093 8.892307 2.399083 34 1 0 0.837683 6.466697 4.694724 35 1 0 -0.579315 10.398610 4.430613 36 1 0 3.646655 8.420306 6.691226 37 1 0 0.580439 4.667281 9.387228 38 1 0 -0.020197 5.496161 11.383099 39 1 0 -0.652072 6.446647 13.551922 40 1 0 1.174922 10.179364 12.455876 41 1 0 1.808989 9.212621 10.267083 42 1 0 5.278741 8.256693 4.810832 43 1 0 5.595408 6.522596 5.016210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245790 0.000000 3 F 5.951951 5.292156 0.000000 4 O 2.845862 4.923753 4.201597 0.000000 5 H 3.744498 5.126952 4.313132 0.981535 0.000000 6 N 7.596795 7.041686 4.061653 4.797169 4.075632 7 N 5.585351 6.055330 4.040817 2.739849 1.910381 8 N 5.634126 6.204310 2.977273 2.938875 2.485832 9 N 2.562884 5.662718 5.325713 4.204148 5.167984 10 N 9.352174 11.780798 12.254529 11.749490 12.726771 11 C 6.837270 6.570050 4.512790 4.002308 3.132785 12 C 6.900959 6.794399 3.014708 4.231924 3.728377 13 C 4.671493 6.139899 2.757960 2.414678 2.476546 14 C 3.356386 4.910938 2.959372 1.379088 1.913834 15 C 3.719724 3.692192 2.415598 2.485965 2.958848 16 C 3.617548 2.337401 3.602831 2.807140 3.190253 17 C 4.739077 1.344647 3.988955 4.125445 4.396756 18 C 5.669030 2.401965 3.558818 5.043824 5.341554 19 C 5.855299 3.583222 2.339830 4.857228 5.126072 20 C 5.130131 4.058354 1.353601 3.791069 4.065858 21 C 2.869496 4.873877 3.238247 2.400704 3.214716 22 C 1.743802 5.045993 4.663257 2.909003 3.875530 23 C 1.714972 6.074353 7.058861 4.514524 5.441504 24 C 2.543193 6.206825 6.650236 4.946344 5.920676 25 C 3.989221 7.223558 7.696411 6.400979 7.377684 26 C 4.705708 8.068408 9.029877 7.372752 8.335958 27 C 6.079567 9.154386 10.069633 8.703397 9.673070 28 C 6.767535 9.480057 9.958363 9.170688 10.148288 29 C 6.299396 8.779610 8.773001 8.418657 9.386735 30 C 4.984026 7.641674 7.563964 7.034989 8.002537 31 C 8.197073 10.736628 11.212902 10.596759 11.574228 32 H 7.352394 6.862058 5.487147 4.584143 3.633261 33 H 7.406486 7.252932 2.737493 4.923424 4.573389 34 H 3.017628 2.587236 4.482339 2.439893 2.839516 35 H 6.318944 2.661237 4.490209 6.026298 6.368706 36 H 3.733844 5.619405 3.029021 3.327192 4.060500 37 H 2.444684 6.689556 8.096051 5.282426 6.154304 38 H 4.431526 8.051438 9.368710 7.234342 8.165402 39 H 6.775467 9.895621 11.082349 9.497828 10.454983 40 H 7.123143 9.273246 8.913377 9.030826 9.981002 41 H 4.918526 7.250666 6.642660 6.581292 7.521457 42 H 5.267521 6.497724 2.223949 3.351866 3.512623 43 H 4.666345 6.967072 3.798583 2.601308 2.690490 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197845 6.630634 6.149575 0.000000 10 N 15.698890 14.237261 13.665000 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830979 15.431862 12 C 1.321300 2.197955 1.339581 7.200879 14.602700 13 C 3.608950 2.433212 1.453655 4.892217 12.323640 14 C 4.483202 2.890356 2.442525 3.774906 11.368317 15 C 4.964647 3.795938 3.315072 3.604322 10.971907 16 C 5.587302 4.289880 4.231861 4.024671 11.128759 17 C 6.168419 5.236125 5.156161 4.838933 11.391379 18 C 6.432276 5.899469 5.522311 5.126678 11.274915 19 C 5.688637 5.399938 4.754824 5.073064 11.463733 20 C 4.802670 4.316096 3.553935 4.522372 11.463245 21 C 5.793027 4.353299 3.768814 2.409291 9.945570 22 C 7.090696 5.402215 5.044679 1.299104 8.870258 23 C 9.187268 7.247390 7.169110 2.303199 7.766203 24 C 9.310104 7.570340 7.251760 1.377652 6.860300 25 C 10.641168 8.983547 8.579167 2.458619 5.385856 26 C 11.817344 10.044931 9.752040 3.743088 4.826390 27 C 13.052273 11.344967 10.983829 4.878465 3.505831 28 C 13.232919 11.694423 11.182821 5.072183 2.591206 29 C 12.202574 10.805761 10.184534 4.219944 3.506286 30 C 10.875455 9.433800 8.845835 2.835792 4.827462 31 C 14.591940 13.099000 12.550734 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589241 16.196313 33 H 2.149183 3.226976 2.128954 7.345732 14.520891 34 H 5.902450 4.280905 4.497681 4.101863 11.203507 35 H 7.464388 6.980978 6.605619 5.585745 11.055439 36 H 6.046560 4.896465 4.044340 2.566720 9.704551 37 H 10.040475 8.017351 8.055465 3.346268 7.734421 38 H 11.857255 9.960684 9.809658 4.102906 5.626907 39 H 13.960182 12.182592 11.890665 5.843230 3.488302 40 H 12.521769 11.278959 10.552432 4.848543 3.489129 41 H 10.100680 8.806569 8.111342 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954267 12.123393 43 H 4.151324 2.778070 2.083239 5.079060 12.379979 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070895 3.611981 1.516217 0.000000 15 C 4.720516 4.144229 2.695928 1.567984 0.000000 16 C 5.116280 5.057338 3.898180 2.589653 1.478400 17 C 5.834431 5.739496 4.984159 3.819870 2.449525 18 C 6.397230 5.871712 5.300962 4.368273 2.816589 19 C 5.874432 4.961618 4.502956 3.884549 2.437619 20 C 4.942447 3.921780 3.176037 2.672440 1.468761 21 C 5.500303 4.800127 2.594259 1.467374 1.580378 22 C 6.623022 6.177009 3.871083 2.617121 2.687373 23 C 8.502914 8.397735 6.064534 4.789396 4.902351 24 C 8.808774 8.382800 6.024600 4.833291 4.740811 25 C 10.211181 9.655213 7.301360 6.185116 5.972721 26 C 11.292238 10.882434 8.499360 7.339256 7.181437 27 C 12.584900 12.072728 9.697272 8.585149 8.355004 28 C 12.902936 12.175663 9.859261 8.844173 8.507636 29 C 11.977599 11.100285 8.855114 7.920850 7.522646 30 C 10.613671 9.797237 7.528466 6.552870 6.197501 31 C 14.299398 13.510975 11.215714 10.236607 9.863028 32 H 1.080589 3.137188 4.464567 4.892116 5.500403 33 H 3.150956 1.079889 2.879946 4.054625 4.431498 34 H 5.195487 5.483841 4.174844 2.766731 2.218504 35 H 7.453135 6.918806 6.345328 5.377941 3.813677 36 H 5.973243 4.902679 2.750856 2.174935 2.208852 37 H 9.268184 9.315237 7.001966 5.728549 5.882070 38 H 11.217606 11.003681 8.618565 7.404150 7.350114 39 H 13.432603 13.013964 10.621300 9.482141 9.287252 40 H 12.407926 11.373745 9.223770 8.393311 7.924243 41 H 9.942471 8.981397 6.797568 5.919196 5.502490 42 H 4.148706 2.668296 1.085134 2.174779 2.907748 43 H 3.892970 3.180759 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344238 0.000000 18 C 2.411879 1.446141 0.000000 19 C 2.772565 2.378438 1.349006 0.000000 20 C 2.436824 2.723940 2.345388 1.333446 0.000000 21 C 2.638996 3.742989 4.083556 3.662188 2.647697 22 C 3.118520 4.179437 4.711536 4.633934 3.879996 23 C 4.785099 5.670588 6.419860 6.697459 6.157717 24 C 4.861995 5.630186 6.080577 6.236725 5.774409 25 C 6.107230 6.701648 6.966495 7.141305 6.828254 26 C 7.154969 7.721456 8.096262 8.395788 8.118195 27 C 8.359942 8.825156 9.067439 9.361539 9.174515 28 C 8.658030 9.038342 9.058730 9.245197 9.130467 29 C 7.822443 8.191400 8.070368 8.128020 8.011303 30 C 6.521040 6.991058 6.966534 7.000634 6.782308 31 C 10.017499 10.326116 10.263176 10.451468 10.406034 32 H 5.663719 6.312878 7.000943 6.629901 5.798580 33 H 5.513551 6.102983 5.986152 4.899018 3.914099 34 H 1.081342 2.108004 3.394890 3.853740 3.427199 35 H 3.307615 2.181855 1.088657 2.160202 3.324110 36 H 3.477843 4.397161 4.403677 3.725825 2.718625 37 H 5.620929 6.456255 7.292668 7.671441 7.171160 38 H 7.190090 7.817183 8.373492 8.753989 8.426260 39 H 9.207056 9.664470 9.977465 10.338881 10.161274 40 H 8.326499 8.617362 8.319681 8.282273 8.231968 41 H 5.995450 6.454865 6.287435 6.171980 5.937165 42 H 4.304651 5.236401 5.258221 4.251640 2.951454 43 H 4.680550 5.870347 6.284349 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365237 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447338 6.306966 5.211373 4.269112 2.794650 29 C 6.478526 5.512634 4.953627 3.762258 2.420057 30 C 5.120031 4.128586 3.772886 2.484439 1.398628 31 C 8.822947 7.722898 6.621440 5.702782 4.228332 32 H 6.331520 7.342504 9.050890 9.478833 10.911695 33 H 5.010692 6.458488 8.787000 8.609267 9.786042 34 H 2.952388 3.073169 4.322039 4.697050 6.031766 35 H 4.930167 5.374190 6.847932 6.425654 7.132359 36 H 1.084756 2.125568 4.475302 3.907858 4.939758 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228584 6.869501 5.064283 4.650165 3.402000 40 H 6.932063 6.144216 5.894671 4.629253 3.402384 41 H 4.457882 3.726132 4.039134 2.673899 2.143534 42 H 2.759947 4.148505 6.475225 6.207033 7.351429 43 H 3.058079 4.073732 6.035759 6.087748 7.361572 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433682 2.452539 3.717616 32 H 11.926155 13.247697 13.643730 12.776349 11.401926 33 H 11.074119 12.194468 12.175069 11.023371 9.775626 34 H 6.937153 8.214124 8.682698 7.986789 6.666642 35 H 8.197527 9.055924 8.980076 8.023855 7.046005 36 H 6.270654 7.329707 7.304785 6.205599 4.916447 37 H 2.911666 4.247242 5.289121 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867357 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631894 9.740242 9.747610 8.640814 7.374793 43 H 8.487638 9.693504 9.917343 8.980515 7.666637 31 32 33 34 35 31 C 0.000000 32 H 15.054404 0.000000 33 H 13.461863 4.166399 0.000000 34 H 10.072987 5.610094 6.085662 0.000000 35 H 10.098867 8.023014 6.978782 4.187789 0.000000 36 H 8.618855 6.900893 4.882270 3.961431 5.184870 37 H 6.628396 9.737022 9.759628 5.032263 7.665585 38 H 4.579111 11.772883 11.295700 6.812654 8.525472 39 H 2.673605 14.052532 13.176728 8.981633 9.940904 40 H 2.673769 13.255212 11.196416 8.610059 8.217680 41 H 4.593547 10.782944 8.885401 6.287665 6.416771 42 H 11.050146 5.198661 2.576492 4.789631 6.248935 43 H 11.272785 4.796775 3.545924 4.768901 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634011 2.243057 0.000000 39 H 8.333278 4.693602 2.450812 0.000000 40 H 6.514210 6.336645 4.950915 4.297953 0.000000 41 H 4.097747 4.789948 4.289929 4.949505 2.475368 42 H 2.495267 7.476719 8.882228 10.717157 8.887333 43 H 3.194468 6.906367 8.551366 10.578050 9.394747 41 42 43 41 H 0.000000 42 H 6.536333 0.000000 43 H 7.010341 1.774698 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): 0.3202120 0.0637648 0.0616383 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 2859.4098529082 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000014 0.000006 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1497. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2068 296. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1497. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2746 1230. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000001020 0.000000110 -0.000000491 2 9 0.000000695 0.000001949 -0.000000433 3 9 0.000001332 -0.000000117 0.000000680 4 8 -0.000000460 -0.000000015 -0.000000246 5 1 -0.000000400 0.000000064 -0.000000208 6 7 0.000000863 -0.000000126 0.000000449 7 7 0.000000021 -0.000000035 0.000000091 8 7 0.000000461 -0.000000434 0.000000395 9 7 -0.000000291 -0.000000222 -0.000000070 10 7 -0.000000628 -0.000000599 -0.000000224 11 6 0.000000355 0.000000057 0.000000126 12 6 0.000000885 -0.000000472 0.000000619 13 6 0.000000295 -0.000000685 0.000000363 14 6 0.000000084 -0.000000190 0.000000097 15 6 0.000000554 0.000000284 0.000000135 16 6 0.000000325 0.000000901 -0.000000217 17 6 0.000000634 0.000001406 -0.000000236 18 6 0.000001301 0.000001220 0.000000158 19 6 0.000001513 0.000000757 0.000000419 20 6 0.000001135 0.000000350 0.000000337 21 6 0.000000102 -0.000000228 0.000000174 22 6 -0.000000295 -0.000000142 -0.000000083 23 6 -0.000001097 0.000000024 -0.000000540 24 6 -0.000000788 -0.000000146 -0.000000316 25 6 -0.000000718 -0.000000227 -0.000000251 26 6 -0.000001150 -0.000000134 -0.000000499 27 6 -0.000001179 -0.000000290 -0.000000493 28 6 -0.000000665 -0.000000426 -0.000000249 29 6 -0.000000197 -0.000000464 0.000000025 30 6 -0.000000244 -0.000000411 0.000000038 31 6 -0.000000754 -0.000000406 0.000000181 32 1 0.000000174 0.000000328 -0.000000046 33 1 0.000001252 -0.000000658 0.000000849 34 1 -0.000000104 0.000000919 -0.000000412 35 1 0.000001543 0.000001569 0.000000102 36 1 0.000000374 -0.000000547 0.000000396 37 1 -0.000001563 0.000000165 -0.000000803 38 1 -0.000001540 0.000000019 -0.000000739 39 1 -0.000001525 -0.000000130 -0.000000653 40 1 0.000000134 -0.000000639 0.000000338 41 1 0.000000112 -0.000000494 0.000000253 42 1 0.000000604 -0.000000858 0.000000627 43 1 -0.000000132 -0.000001025 0.000000357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001949 RMS 0.000000652 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 0.000000051 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 106 109 111 116 117 118 124 160 198 DE= 3.09D-11 DEPred=-6.87D-12 R=-4.50D+00 Trust test=-4.50D+00 RLast= 3.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00048 0.00176 0.00214 0.00329 0.00723 Eigenvalues --- 0.01025 0.01311 0.01465 0.01669 0.01814 Eigenvalues --- 0.01883 0.01920 0.01973 0.02007 0.02042 Eigenvalues --- 0.02118 0.02151 0.02170 0.02189 0.02203 Eigenvalues --- 0.02227 0.02233 0.02289 0.02304 0.02429 Eigenvalues --- 0.02457 0.02540 0.02587 0.02722 0.02793 Eigenvalues --- 0.02873 0.03448 0.03627 0.04012 0.05534 Eigenvalues --- 0.05630 0.05820 0.06501 0.06767 0.07092 Eigenvalues --- 0.07351 0.07972 0.09137 0.09771 0.12404 Eigenvalues --- 0.12923 0.14125 0.15028 0.15755 0.15849 Eigenvalues --- 0.15923 0.15948 0.16002 0.16013 0.16097 Eigenvalues --- 0.16442 0.17408 0.19580 0.20501 0.21034 Eigenvalues --- 0.21977 0.22168 0.22635 0.22863 0.23708 Eigenvalues --- 0.24007 0.24253 0.24314 0.24444 0.24988 Eigenvalues --- 0.25152 0.25626 0.26026 0.26196 0.28285 Eigenvalues --- 0.28711 0.29634 0.30309 0.31524 0.31881 Eigenvalues --- 0.32967 0.33926 0.34413 0.35010 0.35040 Eigenvalues --- 0.35167 0.35334 0.35390 0.35458 0.35480 Eigenvalues --- 0.35522 0.35578 0.35661 0.35744 0.35947 Eigenvalues --- 0.36009 0.36139 0.36409 0.40584 0.41513 Eigenvalues --- 0.42673 0.42769 0.44249 0.46134 0.46754 Eigenvalues --- 0.47042 0.47134 0.48374 0.49243 0.50130 Eigenvalues --- 0.50668 0.51091 0.51723 0.52996 0.53744 Eigenvalues --- 0.55384 0.56095 0.57101 0.59765 0.61239 Eigenvalues --- 0.64661 0.66615 1.35722 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-7.20054199D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.10776 0.89224 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002599 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 -0.00000 0.00000 3.29531 R2 3.24083 -0.00000 0.00000 -0.00000 -0.00000 3.24083 R3 2.54101 -0.00000 -0.00000 0.00000 0.00000 2.54102 R4 2.55794 0.00000 0.00000 -0.00000 -0.00000 2.55794 R5 1.85483 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60610 0.00000 0.00000 -0.00000 -0.00000 2.60610 R7 2.55824 -0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49689 0.00000 -0.00000 0.00000 0.00000 2.49690 R9 2.56053 -0.00000 -0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53144 -0.00000 -0.00000 -0.00000 -0.00000 2.53144 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 -0.00000 0.00000 0.00000 2.45495 R14 2.60338 0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R20 2.06492 0.00000 -0.00000 0.00000 0.00000 2.06492 R21 2.96306 0.00000 -0.00000 0.00000 0.00000 2.96306 R22 2.77293 0.00000 0.00000 -0.00000 -0.00000 2.77293 R23 2.79377 0.00000 0.00000 -0.00000 -0.00000 2.79377 R24 2.77556 0.00000 0.00000 0.00000 0.00000 2.77556 R25 2.98648 -0.00000 -0.00000 -0.00000 -0.00000 2.98648 R26 2.54024 0.00000 0.00000 -0.00000 0.00000 2.54024 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73281 -0.00000 -0.00000 -0.00000 -0.00000 2.73281 R29 2.54925 0.00000 -0.00000 0.00000 0.00000 2.54925 R30 2.05726 -0.00000 -0.00000 0.00000 0.00000 2.05726 R31 2.51985 -0.00000 -0.00000 0.00000 0.00000 2.51985 R32 2.79168 0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 0.00000 0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 0.00000 0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 0.00000 -0.00000 0.00000 2.04781 R41 2.64280 0.00000 -0.00000 0.00000 0.00000 2.64280 R42 2.04793 0.00000 -0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 -0.00000 0.00000 0.00000 2.64082 R44 2.70927 0.00000 -0.00000 0.00000 0.00000 2.70927 R45 2.61590 0.00000 -0.00000 0.00000 0.00000 2.61590 R46 2.04818 0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 0.00000 0.00000 -0.00000 0.00000 1.55364 A2 1.86980 0.00000 -0.00000 0.00000 0.00000 1.86980 A3 1.79678 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2.12019 A59 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 0.00000 -0.00000 0.00000 0.00000 2.07433 A61 2.10874 0.00000 -0.00000 0.00000 0.00000 2.10874 A62 2.10157 -0.00000 -0.00000 0.00000 0.00000 2.10157 A63 2.07288 -0.00000 0.00000 -0.00000 -0.00000 2.07288 A64 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A65 2.09876 0.00000 -0.00000 0.00000 0.00000 2.09876 A66 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A67 2.09399 -0.00000 -0.00000 -0.00000 -0.00000 2.09399 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09528 0.00000 0.00000 -0.00000 -0.00000 2.09528 A70 2.09018 -0.00000 0.00000 -0.00000 -0.00000 2.09018 A71 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A72 2.09932 0.00000 -0.00000 0.00000 0.00000 2.09932 A73 2.10883 0.00000 -0.00000 0.00000 0.00000 2.10883 A74 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A75 2.09791 -0.00000 0.00000 -0.00000 -0.00000 2.09791 A76 3.14156 0.00000 0.00000 -0.00000 0.00000 3.14156 A77 3.14184 -0.00000 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-2.52081 -0.00000 -0.00000 -0.00000 -0.00000 -2.52081 D56 0.49078 0.00000 0.00000 -0.00000 -0.00000 0.49078 D57 1.19138 0.00000 -0.00000 -0.00001 -0.00001 1.19138 D58 -2.08021 0.00000 0.00000 -0.00001 -0.00001 -2.08022 D59 -0.21487 0.00000 0.00000 -0.00000 -0.00000 -0.21488 D60 -2.56671 0.00000 0.00000 -0.00000 -0.00000 -2.56671 D61 2.31336 0.00000 -0.00000 0.00000 0.00000 2.31336 D62 -0.03848 0.00000 0.00000 0.00000 0.00000 -0.03848 D63 3.13313 0.00000 0.00000 -0.00000 -0.00000 3.13313 D64 -0.20400 0.00000 -0.00000 -0.00000 -0.00000 -0.20401 D65 -0.02304 -0.00000 -0.00000 0.00000 0.00000 -0.02304 D66 2.92301 -0.00000 -0.00000 0.00000 0.00000 2.92301 D67 -2.84901 -0.00000 0.00000 -0.00000 -0.00000 -2.84901 D68 0.46869 -0.00000 0.00000 -0.00000 -0.00000 0.46869 D69 0.48420 0.00000 0.00000 -0.00000 -0.00000 0.48420 D70 -2.48129 0.00000 0.00000 -0.00000 -0.00000 -2.48129 D71 -0.25702 -0.00000 -0.00000 0.00000 0.00000 -0.25702 D72 2.69608 -0.00000 -0.00000 0.00000 0.00000 2.69608 D73 2.76701 0.00000 0.00000 0.00000 0.00000 2.76701 D74 -0.24009 -0.00000 0.00000 0.00000 0.00000 -0.24008 D75 -0.09112 0.00000 0.00001 -0.00003 -0.00002 -0.09114 D76 3.02337 0.00000 0.00001 -0.00003 -0.00002 3.02335 D77 1.24786 0.00000 0.00001 -0.00003 -0.00002 1.24784 D78 -1.92084 0.00000 0.00001 -0.00003 -0.00002 -1.92086 D79 -2.68773 0.00000 0.00001 -0.00003 -0.00002 -2.68774 D80 0.42676 0.00000 0.00001 -0.00003 -0.00002 0.42674 D81 0.00534 -0.00000 -0.00000 0.00000 0.00000 0.00534 D82 -3.13558 -0.00000 -0.00000 0.00001 0.00000 -3.13557 D83 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D84 -0.00094 -0.00000 -0.00000 0.00000 0.00000 -0.00093 D85 3.14125 0.00000 0.00000 0.00003 0.00004 3.14128 D86 -0.00036 0.00000 0.00000 0.00003 0.00003 -0.00032 D87 -0.00105 0.00000 0.00000 0.00003 0.00004 -0.00102 D88 3.14053 0.00000 0.00000 0.00003 0.00003 3.14056 D89 -3.14150 0.00000 0.00000 -0.00000 -0.00000 -3.14150 D90 0.00025 0.00000 0.00000 0.00000 0.00000 0.00026 D91 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D92 -3.14133 -0.00000 0.00000 0.00000 0.00000 -3.14133 D93 -3.14144 -0.00000 -0.00000 0.00000 0.00000 -3.14144 D94 0.00009 -0.00000 -0.00000 0.00000 0.00000 0.00009 D95 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D96 -3.14151 0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00023 0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D98 3.14149 -0.00000 -0.00000 0.00000 0.00000 3.14149 D99 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D100 -0.00026 0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D101 0.00011 -0.00000 -0.00000 0.00000 0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 0.00000 0.00000 -3.14127 D103 3.14158 0.00000 -0.00000 -0.00000 -0.00000 3.14158 D104 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 0.00000 0.00000 -0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 0.00000 -0.00000 0.00000 -0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 0.00000 0.00000 3.14140 D111 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.499111D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732964 5.276222 7.319057 2 9 0 -1.124206 7.878440 3.771773 3 9 0 3.834165 9.718470 3.960925 4 8 0 3.139125 5.677427 4.877605 5 1 0 3.376312 5.429707 3.957937 6 7 0 5.318622 7.406513 0.969554 7 7 0 4.495094 6.001964 2.519045 8 7 0 4.997057 7.113089 3.110136 9 7 0 2.016959 7.547542 8.471805 10 7 0 -0.448112 9.374170 15.437733 11 6 0 4.708264 6.228155 1.237142 12 6 0 5.478265 7.936417 2.169366 13 6 0 4.934058 7.260080 4.554967 14 6 0 3.530422 6.987302 5.059259 15 6 0 2.380811 8.044523 4.920493 16 6 0 1.044590 7.520285 4.566440 17 6 0 0.090867 8.347849 4.105434 18 6 0 0.283479 9.778380 4.193779 19 6 0 1.558950 10.217542 4.182575 20 6 0 2.589609 9.395880 4.384306 21 6 0 3.039577 7.615153 6.291355 22 6 0 2.290470 6.927913 7.363238 23 6 0 1.089982 5.482140 8.895541 24 6 0 1.333187 6.743672 9.357341 25 6 0 0.942600 7.293539 10.668631 26 6 0 0.246695 6.522410 11.606447 27 6 0 -0.113115 7.052095 12.832623 28 6 0 0.221111 8.374170 13.142849 29 6 0 0.916036 9.154785 12.215155 30 6 0 1.270718 8.614343 10.991085 31 6 0 -0.149262 8.927517 14.412525 32 1 0 4.413414 5.519004 0.476984 33 1 0 5.925093 8.892308 2.399098 34 1 0 0.837677 6.466702 4.694704 35 1 0 -0.579317 10.398614 4.430563 36 1 0 3.646635 8.420312 6.691226 37 1 0 0.580388 4.667298 9.387211 38 1 0 -0.020157 5.496145 11.383123 39 1 0 -0.652009 6.446624 13.551955 40 1 0 1.174902 10.179371 12.455872 41 1 0 1.808946 9.212636 10.267069 42 1 0 5.278734 8.256694 4.810846 43 1 0 5.595398 6.522596 5.016229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245778 0.000000 3 F 5.951946 5.292157 0.000000 4 O 2.845865 4.923750 4.201596 0.000000 5 H 3.744500 5.126949 4.313134 0.981535 0.000000 6 N 7.596794 7.041675 4.061658 4.797167 4.075631 7 N 5.585354 6.055330 4.040825 2.739850 1.910383 8 N 5.634129 6.204304 2.977276 2.938875 2.485831 9 N 2.562884 5.662748 5.325712 4.204148 5.167985 10 N 9.352174 11.780872 12.254532 11.749489 12.726772 11 C 6.837272 6.570046 4.512798 4.002308 3.132785 12 C 6.900959 6.794386 3.014708 4.231922 3.728375 13 C 4.671498 6.139896 2.757958 2.414678 2.476546 14 C 3.356388 4.910937 2.959371 1.379088 1.913834 15 C 3.719718 3.692192 2.415597 2.485965 2.958850 16 C 3.617537 2.337401 3.602832 2.807138 3.190254 17 C 4.739066 1.344647 3.988955 4.125443 4.396755 18 C 5.669021 2.401965 3.558818 5.043823 5.341554 19 C 5.855292 3.583222 2.339830 4.857228 5.126073 20 C 5.130125 4.058354 1.353601 3.791069 4.065860 21 C 2.869496 4.873880 3.238243 2.400704 3.214716 22 C 1.743802 5.046002 4.663254 2.909003 3.875531 23 C 1.714972 6.074363 7.058858 4.514525 5.441506 24 C 2.543193 6.206855 6.650234 4.946344 5.920677 25 C 3.989221 7.223603 7.696411 6.400978 7.377684 26 C 4.705708 8.068476 9.029881 7.372752 8.335958 27 C 6.079567 9.154461 10.069638 8.703395 9.673070 28 C 6.767535 9.480121 9.958365 9.170687 10.148289 29 C 6.299396 8.779654 8.773000 8.418657 9.386735 30 C 4.984026 7.641707 7.563961 7.034989 8.002537 31 C 8.197073 10.736698 11.212905 10.596758 11.574228 32 H 7.352396 6.862056 5.487158 4.584144 3.633262 33 H 7.406485 7.252915 2.737486 4.923421 4.573387 34 H 3.017617 2.587236 4.482340 2.439892 2.839516 35 H 6.318935 2.661237 4.490209 6.026298 6.368706 36 H 3.733846 5.619408 3.029014 3.327192 4.060500 37 H 2.444684 6.689560 8.096047 5.282428 6.154305 38 H 4.431526 8.051515 9.368716 7.234341 8.165402 39 H 6.775467 9.895708 11.082355 9.497827 10.454983 40 H 7.123143 9.273282 8.913373 9.030825 9.981002 41 H 4.918526 7.250678 6.642653 6.581292 7.521458 42 H 5.267526 6.497722 2.223946 3.351865 3.512622 43 H 4.666354 6.967069 3.798581 2.601308 2.690489 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184397 1.354974 0.000000 9 N 8.197844 6.630635 6.149572 0.000000 10 N 15.698889 14.237259 13.664992 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830981 15.431864 12 C 1.321300 2.197955 1.339581 7.200875 14.602692 13 C 3.608950 2.433212 1.453655 4.892211 12.323625 14 C 4.483201 2.890358 2.442524 3.774905 11.368315 15 C 4.964646 3.795944 3.315073 3.604330 10.971923 16 C 5.587297 4.289884 4.231859 4.024689 11.128794 17 C 6.168410 5.236127 5.156157 4.838958 11.391437 18 C 6.432266 5.899471 5.522308 5.126705 11.274978 19 C 5.688631 5.399941 4.754822 5.073083 11.463776 20 C 4.802669 4.316102 3.553935 4.522381 11.463266 21 C 5.793026 4.353301 3.768813 2.409291 9.945569 22 C 7.090695 5.402217 5.044679 1.299104 8.870258 23 C 9.187268 7.247393 7.169111 2.303199 7.766203 24 C 9.310103 7.570342 7.251757 1.377652 6.860300 25 C 10.641167 8.983547 8.579163 2.458619 5.385856 26 C 11.817342 10.044931 9.752033 3.743088 4.826391 27 C 13.052272 11.344966 10.983822 4.878465 3.505832 28 C 13.232918 11.694422 11.182814 5.072183 2.591206 29 C 12.202572 10.805761 10.184529 4.219944 3.506286 30 C 10.875453 9.433801 8.845832 2.835792 4.827462 31 C 14.591939 13.098999 12.550727 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589245 16.196319 33 H 2.149183 3.226976 2.128954 7.345725 14.520879 34 H 5.902446 4.280908 4.497680 4.101880 11.203539 35 H 7.464378 6.980980 6.605615 5.585777 11.055519 36 H 6.046558 4.896467 4.044340 2.566716 9.704544 37 H 10.040474 8.017354 8.055466 3.346268 7.734422 38 H 11.857254 9.960683 9.809651 4.102906 5.626907 39 H 13.960181 12.182590 11.890657 5.843230 3.488303 40 H 12.521767 11.278960 10.552428 4.848543 3.489129 41 H 10.100678 8.806571 8.111341 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954261 12.123376 43 H 4.151324 2.778067 2.083239 5.079050 12.379953 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481926 2.538638 0.000000 14 C 4.070896 3.611979 1.516217 0.000000 15 C 4.720520 4.144226 2.695929 1.567984 0.000000 16 C 5.116281 5.057332 3.898179 2.589652 1.478400 17 C 5.834429 5.739485 4.984157 3.819870 2.449525 18 C 6.397228 5.871701 5.300961 4.368273 2.816590 19 C 5.874433 4.961609 4.502956 3.884549 2.437620 20 C 4.942451 3.921776 3.176037 2.672440 1.468761 21 C 5.500305 4.800125 2.594259 1.467374 1.580378 22 C 6.623023 6.177007 3.871082 2.617121 2.687374 23 C 8.502916 8.397733 6.064534 4.789397 4.902352 24 C 8.808776 8.382797 6.024595 4.833291 4.740817 25 C 10.211183 9.655208 7.301352 6.185115 5.972731 26 C 11.292239 10.882427 8.499347 7.339254 7.181452 27 C 12.584902 12.072721 9.697258 8.585147 8.355021 28 C 12.902937 12.175657 9.859249 8.844172 8.507650 29 C 11.977601 11.100280 8.855105 7.920848 7.522655 30 C 10.613672 9.797232 7.528460 6.552869 6.197507 31 C 14.299400 13.510969 11.215701 10.236605 9.863043 32 H 1.080589 3.137189 4.464567 4.892118 5.500409 33 H 3.150956 1.079889 2.879946 4.054621 4.431491 34 H 5.195487 5.483836 4.174843 2.766731 2.218505 35 H 7.453132 6.918795 6.345327 5.377942 3.813678 36 H 5.973244 4.902677 2.750855 2.174934 2.208851 37 H 9.268185 9.315236 7.001967 5.728550 5.882069 38 H 11.217608 11.003675 8.618551 7.404148 7.350133 39 H 13.432605 13.013957 10.621283 9.482138 9.287272 40 H 12.407927 11.373740 9.223764 8.393310 7.924249 41 H 9.942472 8.981393 6.797567 5.919195 5.502490 42 H 4.148706 2.668296 1.085134 2.174778 2.907748 43 H 3.892968 3.180760 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446140 0.000000 19 C 2.772565 2.378439 1.349006 0.000000 20 C 2.436825 2.723940 2.345387 1.333447 0.000000 21 C 2.638997 3.742992 4.083560 3.662191 2.647697 22 C 3.118525 4.179445 4.711544 4.633940 3.879998 23 C 4.785103 5.670595 6.419867 6.697463 6.157718 24 C 4.862010 5.630210 6.080602 6.236742 5.774416 25 C 6.107253 6.701684 6.966533 7.141330 6.828266 26 C 7.155004 7.721509 8.096317 8.395826 8.118214 27 C 8.359980 8.825214 9.067499 9.361581 9.174536 28 C 8.658062 9.038392 9.058784 9.245234 9.130485 29 C 7.822464 8.191435 8.070407 8.128046 8.011315 30 C 6.521055 6.991084 6.966563 7.000653 6.782316 31 C 10.017533 10.326170 10.263236 10.451509 10.406054 32 H 5.663723 6.312878 7.000944 6.629904 5.798586 33 H 5.513541 6.102968 5.986136 4.899004 3.914089 34 H 1.081342 2.108004 3.394890 3.853740 3.427200 35 H 3.307615 2.181855 1.088657 2.160202 3.324110 36 H 3.477845 4.397165 4.403682 3.725828 2.718625 37 H 5.620929 6.456257 7.292671 7.671443 7.171159 38 H 7.190131 7.817243 8.373553 8.754031 8.426283 39 H 9.207099 9.664537 9.977535 10.338929 10.161299 40 H 8.326515 8.617390 8.319712 8.282294 8.231976 41 H 5.995454 6.454874 6.287446 6.171986 5.937164 42 H 4.304650 5.236400 5.258220 4.251640 2.951454 43 H 4.680550 5.870346 6.284349 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102825 4.727185 3.023625 2.507569 1.399437 27 C 7.283178 5.975518 4.405998 3.776838 2.419854 28 C 7.447337 6.306966 5.211373 4.269112 2.794650 29 C 6.478526 5.512634 4.953627 3.762258 2.420058 30 C 5.120030 4.128586 3.772886 2.484439 1.398628 31 C 8.822947 7.722899 6.621440 5.702782 4.228332 32 H 6.331523 7.342507 9.050893 9.478837 10.911700 33 H 5.010688 6.458484 8.786997 8.609261 9.786034 34 H 2.952389 3.073174 4.322042 4.697065 6.031788 35 H 4.930173 5.374201 6.847942 6.425685 7.132406 36 H 1.084756 2.125567 4.475302 3.907855 4.939753 37 H 4.931712 3.482991 1.079533 2.208829 2.944551 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228583 6.869501 5.064283 4.650165 3.402000 40 H 6.932063 6.144216 5.894671 4.629252 3.402384 41 H 4.457882 3.726132 4.039134 2.673899 2.143534 42 H 2.759947 4.148504 6.475224 6.207028 7.351420 43 H 3.058079 4.073730 6.035759 6.087739 7.361557 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397462 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452470 1.433683 2.452539 3.717616 32 H 11.926161 13.247704 13.643736 12.776354 11.401930 33 H 11.074109 12.194457 12.175059 11.023362 9.775618 34 H 6.937186 8.214159 8.682727 7.986808 6.666656 35 H 8.197596 9.056001 8.980145 8.023906 7.046042 36 H 6.270647 7.329699 7.304778 6.205595 4.916444 37 H 2.911666 4.247242 5.289121 5.314835 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867357 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631880 9.740227 9.747597 8.640804 7.374786 43 H 8.487614 9.693478 9.917320 8.980500 7.666627 31 32 33 34 35 31 C 0.000000 32 H 15.054411 0.000000 33 H 13.461852 4.166399 0.000000 34 H 10.073019 5.610098 6.085654 0.000000 35 H 10.098943 8.023014 6.978765 4.187789 0.000000 36 H 8.618848 6.900895 4.882265 3.961431 5.184877 37 H 6.628396 9.737024 9.759626 5.032263 7.665590 38 H 4.579111 11.772890 11.295690 6.812694 8.525547 39 H 2.673605 14.052539 13.176717 8.981674 9.940991 40 H 2.673769 13.255216 11.196408 8.610073 8.217721 41 H 4.593547 10.782947 8.885395 6.287668 6.416787 42 H 11.050131 5.198662 2.576492 4.789630 6.248936 43 H 11.272761 4.796773 3.545928 4.768901 7.313934 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634003 2.243057 0.000000 39 H 8.333270 4.693602 2.450813 0.000000 40 H 6.514207 6.336645 4.950915 4.297953 0.000000 41 H 4.097747 4.789948 4.289929 4.949505 2.475368 42 H 2.495266 7.476720 8.882212 10.717139 8.887325 43 H 3.194467 6.906369 8.551338 10.578019 9.394736 41 42 43 41 H 0.000000 42 H 6.536332 0.000000 43 H 7.010339 1.774698 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): 0.3202110 0.0637647 0.0616382 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 2859.4091549441 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000045 0.000028 -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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1306. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2673 2478. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1306. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 1177 245. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000001027 0.000000123 -0.000000532 2 9 0.000000763 0.000002005 -0.000000421 3 9 0.000001473 -0.000000058 0.000000631 4 8 -0.000000438 -0.000000009 -0.000000153 5 1 -0.000000382 0.000000079 -0.000000246 6 7 0.000000925 -0.000000123 0.000000551 7 7 0.000000059 -0.000000084 0.000000127 8 7 0.000000405 -0.000000478 0.000000443 9 7 -0.000000269 -0.000000236 -0.000000096 10 7 -0.000000697 -0.000000516 0.000000042 11 6 0.000000386 0.000000179 0.000000128 12 6 0.000000871 -0.000000492 0.000000370 13 6 0.000000350 -0.000000678 0.000000326 14 6 -0.000000037 -0.000000258 0.000000147 15 6 0.000000584 0.000000322 0.000000082 16 6 0.000000360 0.000000894 -0.000000216 17 6 0.000000580 0.000001309 -0.000000239 18 6 0.000001335 0.000001310 0.000000135 19 6 0.000001531 0.000000708 0.000000434 20 6 0.000000895 0.000000265 0.000000434 21 6 0.000000088 -0.000000208 0.000000151 22 6 -0.000000270 -0.000000098 -0.000000068 23 6 -0.000001107 -0.000000050 -0.000000520 24 6 -0.000000780 -0.000000116 -0.000000346 25 6 -0.000000724 -0.000000276 -0.000000275 26 6 -0.000001218 -0.000000151 -0.000000440 27 6 -0.000001157 -0.000000189 -0.000000476 28 6 -0.000000690 -0.000000363 -0.000000124 29 6 -0.000000243 -0.000000574 0.000000107 30 6 -0.000000203 -0.000000292 0.000000103 31 6 -0.000000607 -0.000000585 -0.000000318 32 1 0.000000177 0.000000320 -0.000000026 33 1 0.000001242 -0.000000677 0.000000850 34 1 -0.000000097 0.000000964 -0.000000414 35 1 0.000001522 0.000001542 0.000000095 36 1 0.000000345 -0.000000567 0.000000412 37 1 -0.000001563 0.000000177 -0.000000791 38 1 -0.000001570 0.000000030 -0.000000757 39 1 -0.000001537 -0.000000126 -0.000000681 40 1 0.000000161 -0.000000648 0.000000332 41 1 0.000000124 -0.000000511 0.000000251 42 1 0.000000616 -0.000000854 0.000000634 43 1 -0.000000173 -0.000001011 0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002005 RMS 0.000000655 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 0.000000037 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 106 109 111 116 117 118 124 160 199 DE= 5.91D-12 DEPred=-1.50D-11 R=-3.94D-01 Trust test=-3.94D-01 RLast= 8.62D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00088 0.00207 0.00250 0.00335 0.00728 Eigenvalues --- 0.01018 0.01307 0.01467 0.01659 0.01824 Eigenvalues --- 0.01883 0.01918 0.01964 0.02012 0.02040 Eigenvalues --- 0.02119 0.02151 0.02170 0.02190 0.02205 Eigenvalues --- 0.02226 0.02233 0.02296 0.02305 0.02429 Eigenvalues --- 0.02458 0.02530 0.02580 0.02727 0.02793 Eigenvalues --- 0.02888 0.03428 0.03633 0.03953 0.05503 Eigenvalues --- 0.05619 0.05689 0.06320 0.06760 0.07030 Eigenvalues --- 0.07303 0.07925 0.09109 0.09771 0.12408 Eigenvalues --- 0.12930 0.13631 0.15050 0.15749 0.15850 Eigenvalues --- 0.15925 0.15948 0.16002 0.16013 0.16094 Eigenvalues --- 0.16425 0.17408 0.19383 0.20417 0.20912 Eigenvalues --- 0.21954 0.22180 0.22629 0.22818 0.23698 Eigenvalues --- 0.23971 0.24233 0.24250 0.24435 0.24978 Eigenvalues --- 0.24999 0.25466 0.25717 0.26222 0.28199 Eigenvalues --- 0.28704 0.29655 0.30139 0.31548 0.31836 Eigenvalues --- 0.32873 0.33608 0.34360 0.34977 0.35017 Eigenvalues --- 0.35123 0.35325 0.35379 0.35421 0.35480 Eigenvalues --- 0.35499 0.35554 0.35628 0.35744 0.35942 Eigenvalues --- 0.36009 0.36141 0.36393 0.40685 0.41493 Eigenvalues --- 0.42732 0.42769 0.44110 0.46130 0.46475 Eigenvalues --- 0.47013 0.47061 0.48279 0.49249 0.50084 Eigenvalues --- 0.50588 0.51044 0.51598 0.52836 0.53590 Eigenvalues --- 0.55415 0.55930 0.57011 0.59782 0.61057 Eigenvalues --- 0.64657 0.66580 1.33538 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-2.05791388D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68211 0.31789 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004595 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 -0.00000 0.00000 0.00000 3.29531 R2 3.24083 0.00000 0.00000 0.00000 0.00000 3.24083 R3 2.54102 -0.00000 -0.00000 -0.00000 -0.00000 2.54101 R4 2.55794 0.00000 0.00000 0.00000 0.00000 2.55794 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60610 -0.00000 0.00000 0.00000 0.00000 2.60610 R7 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R8 2.49690 -0.00000 -0.00000 -0.00000 -0.00000 2.49689 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53144 0.00000 0.00000 0.00000 0.00000 2.53144 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 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D55 -2.52081 -0.00000 0.00000 0.00000 0.00000 -2.52081 D56 0.49078 0.00000 0.00000 0.00000 0.00000 0.49078 D57 1.19138 0.00000 0.00000 0.00000 0.00001 1.19138 D58 -2.08022 0.00000 0.00000 0.00000 0.00001 -2.08021 D59 -0.21488 0.00000 0.00000 0.00000 0.00000 -0.21487 D60 -2.56671 0.00000 0.00000 0.00000 0.00000 -2.56671 D61 2.31336 -0.00000 -0.00000 -0.00000 -0.00000 2.31336 D62 -0.03848 -0.00000 -0.00000 0.00000 0.00000 -0.03848 D63 3.13313 0.00000 0.00000 0.00000 0.00000 3.13313 D64 -0.20401 -0.00000 0.00000 0.00000 0.00000 -0.20400 D65 -0.02304 -0.00000 -0.00000 -0.00000 -0.00000 -0.02304 D66 2.92301 -0.00000 -0.00000 -0.00000 -0.00000 2.92300 D67 -2.84901 -0.00000 0.00000 -0.00000 -0.00000 -2.84901 D68 0.46869 -0.00000 0.00000 -0.00000 -0.00000 0.46869 D69 0.48420 0.00000 0.00000 0.00000 0.00000 0.48420 D70 -2.48129 0.00000 0.00000 0.00000 0.00000 -2.48129 D71 -0.25702 -0.00000 -0.00000 -0.00000 -0.00000 -0.25702 D72 2.69608 -0.00000 -0.00000 -0.00000 -0.00000 2.69608 D73 2.76701 0.00000 -0.00000 -0.00000 -0.00000 2.76701 D74 -0.24008 -0.00000 -0.00000 -0.00000 -0.00000 -0.24008 D75 -0.09114 0.00000 0.00001 0.00004 0.00004 -0.09110 D76 3.02335 0.00000 0.00001 0.00004 0.00004 3.02339 D77 1.24784 0.00000 0.00001 0.00003 0.00004 1.24788 D78 -1.92086 0.00000 0.00001 0.00003 0.00004 -1.92082 D79 -2.68774 0.00000 0.00001 0.00003 0.00004 -2.68771 D80 0.42674 0.00000 0.00001 0.00003 0.00004 0.42678 D81 0.00534 -0.00000 -0.00000 -0.00000 -0.00000 0.00534 D82 -3.13557 -0.00000 -0.00000 -0.00001 -0.00001 -3.13558 D83 3.13998 -0.00000 -0.00000 -0.00000 -0.00000 3.13998 D84 -0.00093 -0.00000 -0.00000 -0.00000 -0.00000 -0.00094 D85 3.14128 -0.00000 -0.00001 -0.00001 -0.00003 3.14126 D86 -0.00032 -0.00000 -0.00001 -0.00001 -0.00002 -0.00035 D87 -0.00102 -0.00000 -0.00001 -0.00001 -0.00002 -0.00104 D88 3.14056 -0.00000 -0.00001 -0.00001 -0.00002 3.14054 D89 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D90 0.00026 0.00000 -0.00000 0.00000 0.00000 0.00026 D91 0.00010 0.00000 -0.00000 0.00000 0.00000 0.00010 D92 -3.14133 -0.00000 -0.00000 -0.00000 -0.00000 -3.14133 D93 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D94 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D95 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00023 -0.00000 0.00000 -0.00000 0.00000 -0.00023 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D100 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D104 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 0.00000 -0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-5.941819D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733047 5.276192 7.319085 2 9 0 -1.124209 7.878461 3.771864 3 9 0 3.834176 9.718461 3.960922 4 8 0 3.139135 5.677418 4.877599 5 1 0 3.376303 5.429706 3.957924 6 7 0 5.318579 7.406527 0.969524 7 7 0 4.495055 6.001975 2.519015 8 7 0 4.997044 7.113087 3.110108 9 7 0 2.016985 7.547532 8.471807 10 7 0 -0.448218 9.374208 15.437675 11 6 0 4.708207 6.228175 1.237111 12 6 0 5.478248 7.936417 2.169339 13 6 0 4.934070 7.260065 4.554942 14 6 0 3.530440 6.987291 5.059255 15 6 0 2.380832 8.044517 4.920512 16 6 0 1.044602 7.520288 4.566483 17 6 0 0.090874 8.347861 4.105502 18 6 0 0.283495 9.778390 4.193852 19 6 0 1.558969 10.217544 4.182624 20 6 0 2.589627 9.395876 4.384328 21 6 0 3.039617 7.615136 6.291362 22 6 0 2.290517 6.927895 7.363249 23 6 0 1.090052 5.482114 8.895563 24 6 0 1.333223 6.743658 9.357347 25 6 0 0.942610 7.293535 10.668625 26 6 0 0.246686 6.522412 11.606433 27 6 0 -0.113153 7.052108 12.832596 28 6 0 0.221062 8.374187 13.142817 29 6 0 0.916004 9.154796 12.215131 30 6 0 1.270716 8.614344 10.991074 31 6 0 -0.149343 8.927545 14.412479 32 1 0 4.413334 5.519036 0.476951 33 1 0 5.925095 8.892299 2.399073 34 1 0 0.837685 6.466705 4.694746 35 1 0 -0.579292 10.398627 4.430659 36 1 0 3.646684 8.420290 6.691230 37 1 0 0.580474 4.667267 9.387240 38 1 0 -0.020159 5.496146 11.383112 39 1 0 -0.652061 6.446642 13.551922 40 1 0 1.174862 10.179385 12.455844 41 1 0 1.808957 9.212631 10.267064 42 1 0 5.278756 8.256675 4.810824 43 1 0 5.595413 6.522574 5.016187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245807 0.000000 3 F 5.951954 5.292157 0.000000 4 O 2.845861 4.923753 4.201596 0.000000 5 H 3.744497 5.126951 4.313129 0.981535 0.000000 6 N 7.596795 7.041686 4.061644 4.797170 4.075634 7 N 5.585349 6.055325 4.040808 2.739849 1.910381 8 N 5.634123 6.204310 2.977268 2.938876 2.485833 9 N 2.562884 5.662691 5.325711 4.204150 5.167985 10 N 9.352174 11.780720 12.254520 11.749493 12.726773 11 C 6.837270 6.570046 4.512779 4.002308 3.132786 12 C 6.900957 6.794401 3.014702 4.231925 3.728379 13 C 4.671487 6.139900 2.757959 2.414678 2.476546 14 C 3.356384 4.910938 2.959372 1.379088 1.913834 15 C 3.719731 3.692192 2.415598 2.485965 2.958847 16 C 3.617560 2.337402 3.602832 2.807139 3.190252 17 C 4.739092 1.344647 3.988955 4.125445 4.396755 18 C 5.669045 2.401965 3.558818 5.043824 5.341552 19 C 5.855310 3.583222 2.339830 4.857228 5.126070 20 C 5.130139 4.058354 1.353602 3.791069 4.065856 21 C 2.869495 4.873875 3.238248 2.400705 3.214716 22 C 1.743802 5.045986 4.663258 2.909004 3.875531 23 C 1.714972 6.074349 7.058862 4.514523 5.441504 24 C 2.543192 6.206800 6.650235 4.946345 5.920677 25 C 3.989221 7.223516 7.696408 6.400980 7.377685 26 C 4.705708 8.068376 9.029876 7.372753 8.335958 27 C 6.079567 9.154341 10.069630 8.703398 9.673071 28 C 6.767535 9.479993 9.958357 9.170690 10.148290 29 C 6.299396 8.779536 8.772993 8.418660 9.386737 30 C 4.984026 7.641609 7.563957 7.034992 8.002538 31 C 8.197073 10.736555 11.212895 10.596761 11.574229 32 H 7.352395 6.862050 5.487136 4.584143 3.633261 33 H 7.406485 7.252938 2.737491 4.923425 4.573391 34 H 3.017640 2.587237 4.482340 2.439894 2.839516 35 H 6.318960 2.661237 4.490210 6.026298 6.368704 36 H 3.733841 5.619403 3.029023 3.327193 4.060500 37 H 2.444684 6.689556 8.096053 5.282426 6.154303 38 H 4.431526 8.051425 9.368711 7.234342 8.165401 39 H 6.775467 9.895583 11.082346 9.497829 10.454983 40 H 7.123143 9.273159 8.913366 9.030829 9.981004 41 H 4.918526 7.250593 6.642650 6.581295 7.521459 42 H 5.267515 6.497726 2.223952 3.351865 3.512623 43 H 4.666335 6.967072 3.798583 2.601306 2.690489 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197844 6.630634 6.149577 0.000000 10 N 15.698889 14.237264 13.665008 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830977 15.431859 12 C 1.321300 2.197955 1.339581 7.200880 14.602705 13 C 3.608950 2.433212 1.453655 4.892224 12.323656 14 C 4.483202 2.890354 2.442524 3.774907 11.368320 15 C 4.964644 3.795932 3.315070 3.604313 10.971887 16 C 5.587301 4.289875 4.231860 4.024653 11.128718 17 C 6.168417 5.236118 5.156160 4.838910 11.391319 18 C 6.432270 5.899460 5.522308 5.126657 11.274853 19 C 5.688628 5.399928 4.754819 5.073050 11.463690 20 C 4.802663 4.316087 3.553930 4.522364 11.463221 21 C 5.793025 4.353297 3.768813 2.409291 9.945570 22 C 7.090695 5.402214 5.044679 1.299103 8.870258 23 C 9.187268 7.247390 7.169110 2.303199 7.766203 24 C 9.310103 7.570341 7.251762 1.377652 6.860300 25 C 10.641167 8.983548 8.579171 2.458619 5.385855 26 C 11.817343 10.044932 9.752042 3.743088 4.826390 27 C 13.052272 11.344969 10.983834 4.878465 3.505832 28 C 13.232918 11.694425 11.182828 5.072183 2.591206 29 C 12.202572 10.805764 10.184542 4.219945 3.506285 30 C 10.875453 9.433802 8.845842 2.835792 4.827461 31 C 14.591939 13.099003 12.550742 6.472171 1.157524 32 H 2.150516 2.099985 3.132928 8.589238 16.196306 33 H 2.149183 3.226976 2.128954 7.345734 14.520898 34 H 5.902453 4.280903 4.497683 4.101843 11.203466 35 H 7.464382 6.980969 6.605615 5.585721 11.055361 36 H 6.046558 4.896464 4.044340 2.566726 9.704560 37 H 10.040475 8.017351 8.055465 3.346268 7.734421 38 H 11.857254 9.960684 9.809659 4.102906 5.626907 39 H 13.960181 12.182593 11.890669 5.843230 3.488303 40 H 12.521768 11.278963 10.552442 4.848544 3.489128 41 H 10.100679 8.806572 8.111350 2.457394 5.644126 42 H 3.934453 3.309116 2.068717 4.954274 12.123410 43 H 4.151324 2.778071 2.083240 5.079074 12.380012 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070894 3.611981 1.516217 0.000000 15 C 4.720510 4.144228 2.695928 1.567984 0.000000 16 C 5.116276 5.057339 3.898181 2.589653 1.478400 17 C 5.834424 5.739496 4.984160 3.819871 2.449525 18 C 6.397220 5.871710 5.300962 4.368273 2.816589 19 C 5.874420 4.961614 4.502956 3.884548 2.437619 20 C 4.942437 3.921776 3.176037 2.672440 1.468761 21 C 5.500301 4.800127 2.594260 1.467374 1.580378 22 C 6.623021 6.177009 3.871085 2.617121 2.687371 23 C 8.502914 8.397735 6.064534 4.789395 4.902351 24 C 8.808773 8.382802 6.024605 4.833292 4.740804 25 C 10.211179 9.655215 7.301370 6.185118 5.972709 26 C 11.292236 10.882435 8.499366 7.339257 7.181429 27 C 12.584898 12.072730 9.697281 8.585150 8.354993 28 C 12.902934 12.175667 9.859276 8.844176 8.507619 29 C 11.977597 11.100290 8.855131 7.920853 7.522626 30 C 10.613668 9.797241 7.528482 6.552872 6.197482 31 C 14.299396 13.510980 11.215730 10.236610 9.863009 32 H 1.080589 3.137188 4.464567 4.892115 5.500396 33 H 3.150956 1.079889 2.879946 4.054626 4.431499 34 H 5.195486 5.483845 4.174845 2.766731 2.218504 35 H 7.453125 6.918804 6.345327 5.377940 3.813676 36 H 5.973241 4.902678 2.750856 2.174935 2.208852 37 H 9.268184 9.315237 7.001965 5.728549 5.882072 38 H 11.217605 11.003682 8.618567 7.404150 7.350112 39 H 13.432601 13.013966 10.621307 9.482141 9.287243 40 H 12.407923 11.373751 9.223791 8.393315 7.924219 41 H 9.942469 8.981402 6.797587 5.919199 5.502468 42 H 4.148706 2.668296 1.085134 2.174779 2.907749 43 H 3.892971 3.180758 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446141 0.000000 19 C 2.772565 2.378438 1.349006 0.000000 20 C 2.436825 2.723940 2.345387 1.333446 0.000000 21 C 2.638995 3.742988 4.083555 3.662188 2.647698 22 C 3.118515 4.179432 4.711532 4.633933 3.879996 23 C 4.785097 5.670586 6.419860 6.697460 6.157718 24 C 4.861979 5.630167 6.080560 6.236714 5.774403 25 C 6.107206 6.701614 6.966463 7.141284 6.828242 26 C 7.154951 7.721432 8.096240 8.395775 8.118187 27 C 8.359918 8.825122 9.067405 9.361517 9.174503 28 C 8.657995 9.038291 9.058678 9.245162 9.130448 29 C 7.822402 8.191340 8.070306 8.127976 8.011279 30 C 6.521002 6.991005 6.966479 7.000596 6.782287 31 C 10.017460 10.326059 10.263119 10.451428 10.406012 32 H 5.663713 6.312868 7.000931 6.629887 5.798569 33 H 5.513555 6.102987 5.986154 4.899018 3.914099 34 H 1.081342 2.108004 3.394890 3.853740 3.427200 35 H 3.307615 2.181855 1.088657 2.160202 3.324110 36 H 3.477842 4.397160 4.403676 3.725826 2.718627 37 H 5.620930 6.456256 7.292671 7.671445 7.171162 38 H 7.190083 7.817174 8.373486 8.753986 8.426259 39 H 9.207035 9.664441 9.977438 10.338864 10.161264 40 H 8.326451 8.617292 8.319605 8.282219 8.231939 41 H 5.995406 6.454803 6.287370 6.171933 5.937138 42 H 4.304652 5.236403 5.258222 4.251642 2.951456 43 H 4.680550 5.870347 6.284349 5.535387 4.205932 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864288 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447338 6.306966 5.211372 4.269112 2.794650 29 C 6.478527 5.512634 4.953627 3.762258 2.420057 30 C 5.120031 4.128586 3.772887 2.484439 1.398628 31 C 8.822948 7.722898 6.621439 5.702782 4.228332 32 H 6.331518 7.342502 9.050889 9.478830 10.911691 33 H 5.010692 6.458489 8.787000 8.609269 9.786046 34 H 2.952386 3.073162 4.322033 4.697032 6.031740 35 H 4.930167 5.374186 6.847932 6.425634 7.132320 36 H 1.084756 2.125569 4.475303 3.907861 4.939764 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228584 6.869501 5.064282 4.650165 3.402000 40 H 6.932064 6.144217 5.894671 4.629253 3.402384 41 H 4.457883 3.726133 4.039134 2.673899 2.143534 42 H 2.759947 4.148506 6.475224 6.207038 7.351438 43 H 3.058080 4.073735 6.035759 6.087759 7.361590 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433682 2.452539 3.717616 32 H 11.926152 13.247693 13.643724 12.776343 11.401920 33 H 11.074121 12.194472 12.175076 11.023379 9.775632 34 H 6.937132 8.214097 8.682662 7.986748 6.666605 35 H 8.197501 9.055884 8.980012 8.023779 7.045938 36 H 6.270658 7.329712 7.304793 6.205610 4.916457 37 H 2.911666 4.247242 5.289120 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867357 3.403055 2.154160 1.083851 2.145714 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631900 9.740251 9.747625 8.640832 7.374809 43 H 8.487651 9.693522 9.917371 8.980548 7.666667 31 32 33 34 35 31 C 0.000000 32 H 15.054398 0.000000 33 H 13.461870 4.166399 0.000000 34 H 10.072948 5.610093 6.085668 0.000000 35 H 10.098795 8.023001 6.978783 4.187789 0.000000 36 H 8.618864 6.900891 4.882269 3.961428 5.184869 37 H 6.628395 9.737022 9.759629 5.032260 7.665588 38 H 4.579111 11.772881 11.295700 6.812644 8.525465 39 H 2.673605 14.052528 13.176731 8.981610 9.940871 40 H 2.673769 13.255204 11.196425 8.610012 8.217586 41 H 4.593547 10.782938 8.885409 6.287623 6.416693 42 H 11.050163 5.198661 2.576492 4.789632 6.248937 43 H 11.272817 4.796777 3.545923 4.768901 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634012 2.243056 0.000000 39 H 8.333282 4.693601 2.450812 0.000000 40 H 6.514223 6.336645 4.950915 4.297953 0.000000 41 H 4.097760 4.789948 4.289929 4.949505 2.475368 42 H 2.495266 7.476717 8.882229 10.717164 8.887356 43 H 3.194470 6.906366 8.551370 10.578065 9.394787 41 42 43 41 H 0.000000 42 H 6.536354 0.000000 43 H 7.010376 1.774698 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): 0.3202133 0.0637649 0.0616383 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 2859.4107613114 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000060 -0.000033 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 2328 1822. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3270 2668. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000001034 0.000000040 -0.000000533 2 9 0.000000618 0.000001902 -0.000000478 3 9 0.000001289 -0.000000126 0.000000695 4 8 -0.000000417 -0.000000052 -0.000000237 5 1 -0.000000413 0.000000088 -0.000000170 6 7 0.000000947 -0.000000103 0.000000368 7 7 0.000000126 -0.000000148 0.000000106 8 7 0.000000396 -0.000000422 0.000000317 9 7 -0.000000245 -0.000000238 0.000000071 10 7 -0.000000646 -0.000000611 -0.000000062 11 6 0.000000309 0.000000050 0.000000232 12 6 0.000000885 -0.000000450 0.000000635 13 6 0.000000174 -0.000000621 0.000000345 14 6 0.000000039 -0.000000195 0.000000106 15 6 0.000000578 0.000000286 0.000000110 16 6 0.000000303 0.000000907 -0.000000182 17 6 0.000000747 0.000001379 -0.000000188 18 6 0.000001301 0.000001296 0.000000071 19 6 0.000001446 0.000000784 0.000000388 20 6 0.000001209 0.000000337 0.000000473 21 6 0.000000123 -0.000000250 0.000000141 22 6 -0.000000393 -0.000000155 -0.000000097 23 6 -0.000001171 0.000000106 -0.000000615 24 6 -0.000000711 -0.000000109 -0.000000300 25 6 -0.000000710 -0.000000198 -0.000000250 26 6 -0.000001177 -0.000000106 -0.000000580 27 6 -0.000001178 -0.000000259 -0.000000445 28 6 -0.000000681 -0.000000493 -0.000000222 29 6 -0.000000182 -0.000000434 0.000000076 30 6 -0.000000247 -0.000000509 0.000000024 31 6 -0.000000665 -0.000000377 -0.000000019 32 1 0.000000215 0.000000319 -0.000000031 33 1 0.000001241 -0.000000656 0.000000851 34 1 -0.000000092 0.000000934 -0.000000438 35 1 0.000001545 0.000001563 0.000000093 36 1 0.000000374 -0.000000546 0.000000402 37 1 -0.000001567 0.000000173 -0.000000829 38 1 -0.000001557 0.000000037 -0.000000738 39 1 -0.000001511 -0.000000127 -0.000000652 40 1 0.000000147 -0.000000660 0.000000347 41 1 0.000000098 -0.000000488 0.000000250 42 1 0.000000613 -0.000000843 0.000000631 43 1 -0.000000125 -0.000001023 0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001902 RMS 0.000000653 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 0.000000036 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 106 109 111 116 117 118 124 160 200 DE= 2.05D-11 DEPred=-5.94D-12 R=-3.44D+00 Trust test=-3.44D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00064 0.00211 0.00278 0.00335 0.00730 Eigenvalues --- 0.01033 0.01318 0.01475 0.01658 0.01823 Eigenvalues --- 0.01884 0.01918 0.01975 0.02012 0.02040 Eigenvalues --- 0.02119 0.02153 0.02170 0.02190 0.02206 Eigenvalues --- 0.02226 0.02233 0.02297 0.02302 0.02429 Eigenvalues --- 0.02461 0.02538 0.02590 0.02725 0.02796 Eigenvalues --- 0.02869 0.03439 0.03631 0.03977 0.05535 Eigenvalues --- 0.05628 0.05722 0.06357 0.06769 0.07094 Eigenvalues --- 0.07319 0.07947 0.09124 0.09810 0.12444 Eigenvalues --- 0.12949 0.13737 0.15108 0.15746 0.15850 Eigenvalues --- 0.15922 0.15947 0.16002 0.16013 0.16102 Eigenvalues --- 0.16447 0.17397 0.19441 0.20470 0.21012 Eigenvalues --- 0.21972 0.22202 0.22650 0.22852 0.23712 Eigenvalues --- 0.24020 0.24265 0.24281 0.24443 0.24992 Eigenvalues --- 0.25032 0.25550 0.25723 0.26223 0.28191 Eigenvalues --- 0.28725 0.29657 0.30232 0.31561 0.31874 Eigenvalues --- 0.32948 0.33621 0.34378 0.34983 0.35020 Eigenvalues --- 0.35128 0.35325 0.35387 0.35426 0.35480 Eigenvalues --- 0.35518 0.35547 0.35645 0.35750 0.35955 Eigenvalues --- 0.36008 0.36148 0.36391 0.40670 0.41517 Eigenvalues --- 0.42767 0.42773 0.44248 0.46138 0.46694 Eigenvalues --- 0.47044 0.47077 0.48280 0.49286 0.50075 Eigenvalues --- 0.50628 0.51044 0.51693 0.52876 0.53667 Eigenvalues --- 0.55503 0.56010 0.57008 0.59803 0.61026 Eigenvalues --- 0.64659 0.66501 1.34266 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-3.01083060D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.37323506D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003837 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.24083 -0.00000 0.00000 -0.00000 -0.00000 3.24083 R3 2.54101 0.00000 0.00000 0.00000 0.00000 2.54101 R4 2.55794 -0.00000 0.00000 -0.00000 -0.00000 2.55794 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60610 0.00000 0.00000 -0.00000 -0.00000 2.60610 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56053 -0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53144 -0.00000 0.00000 0.00000 0.00000 2.53144 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60338 -0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05061 0.00000 0.00000 -0.00000 -0.00000 2.05061 R20 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96306 -0.00000 0.00000 0.00000 0.00000 2.96306 R22 2.77293 -0.00000 0.00000 0.00000 0.00000 2.77293 R23 2.79377 0.00000 0.00000 0.00000 0.00000 2.79377 R24 2.77556 0.00000 0.00000 0.00000 0.00000 2.77556 R25 2.98648 0.00000 0.00000 0.00000 0.00000 2.98648 R26 2.54024 0.00000 0.00000 -0.00000 -0.00000 2.54024 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73281 0.00000 0.00000 -0.00000 -0.00000 2.73281 R29 2.54925 0.00000 0.00000 -0.00000 -0.00000 2.54925 R30 2.05726 -0.00000 0.00000 -0.00000 -0.00000 2.05726 R31 2.51985 0.00000 0.00000 0.00000 0.00000 2.51985 R32 2.79168 0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R41 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70927 0.00000 0.00000 0.00000 0.00000 2.70927 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 -0.00000 0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 -0.00000 0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 0.00000 -0.00000 -0.00000 1.79616 A5 1.90786 0.00000 0.00000 0.00000 0.00000 1.90786 A6 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A9 1.99789 0.00000 0.00000 0.00000 0.00000 1.99789 A10 2.15941 -0.00000 0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 -0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21201 -0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93105 0.00000 0.00000 0.00000 0.00000 1.93105 A16 1.88965 0.00000 0.00000 0.00000 0.00000 1.88965 A17 1.90190 -0.00000 0.00000 -0.00000 -0.00000 1.90190 A18 1.96151 -0.00000 0.00000 0.00000 0.00000 1.96151 A19 1.87389 -0.00000 0.00000 0.00000 0.00000 1.87389 A20 1.90506 0.00000 0.00000 -0.00000 -0.00000 1.90506 A21 1.97114 0.00000 0.00000 0.00000 0.00000 1.97114 A22 2.00505 0.00000 0.00000 0.00000 0.00000 2.00505 A23 2.00655 0.00000 0.00000 -0.00000 -0.00000 2.00654 A24 2.12704 -0.00000 0.00000 0.00000 0.00000 2.12704 A25 2.10826 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.18929 A45 2.02630 -0.00000 0.00000 -0.00000 -0.00000 2.02630 A46 2.14646 0.00000 0.00000 0.00000 0.00000 2.14647 A47 1.92983 -0.00000 0.00000 -0.00000 -0.00000 1.92983 A48 1.94079 -0.00000 0.00000 -0.00000 -0.00000 1.94079 A49 1.98896 0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19489 -0.00000 0.00000 0.00000 0.00000 2.19489 A51 2.09905 -0.00000 0.00000 -0.00000 -0.00000 2.09905 A52 1.93382 0.00000 0.00000 0.00000 0.00000 1.93382 A53 2.10020 -0.00000 0.00000 -0.00000 -0.00000 2.10020 A54 2.24914 -0.00000 0.00000 0.00000 0.00000 2.24914 A55 1.99344 -0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 -0.00000 0.00000 -0.00000 -0.00000 2.07771 A57 2.21203 0.00000 0.00000 0.00000 0.00000 2.21203 A58 2.12019 0.00000 0.00000 0.00000 0.00000 2.12019 A59 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 0.00000 0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 0.00000 0.00000 0.00000 0.00000 2.10874 A62 2.10157 0.00000 0.00000 0.00000 0.00000 2.10157 A63 2.07288 -0.00000 0.00000 -0.00000 -0.00000 2.07288 A64 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A65 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A66 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A67 2.09399 -0.00000 0.00000 0.00000 0.00000 2.09399 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09528 -0.00000 0.00000 -0.00000 -0.00000 2.09528 A70 2.09018 -0.00000 0.00000 -0.00000 -0.00000 2.09018 A71 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A72 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07645 -0.00000 0.00000 0.00000 0.00000 2.07645 A75 2.09791 -0.00000 0.00000 -0.00000 -0.00000 2.09791 A76 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00920 -0.00000 0.00000 0.00000 0.00000 0.00921 D2 3.12518 -0.00000 0.00000 0.00000 0.00000 3.12518 D3 -0.00783 -0.00000 0.00000 -0.00000 -0.00000 -0.00784 D4 3.14003 0.00000 0.00000 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1.18541 D23 2.25193 0.00000 0.00000 -0.00001 -0.00001 2.25193 D24 0.09526 -0.00000 0.00000 -0.00001 -0.00001 0.09526 D25 -1.97484 0.00000 0.00000 -0.00001 -0.00001 -1.97484 D26 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D27 -3.12539 0.00000 0.00000 0.00000 0.00000 -3.12539 D28 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D29 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D30 1.14999 -0.00000 0.00000 -0.00000 -0.00000 1.14998 D31 -1.34989 -0.00000 0.00000 -0.00000 -0.00000 -1.34989 D32 -2.65845 -0.00000 0.00000 -0.00000 -0.00000 -2.65845 D33 -3.01855 0.00000 0.00000 -0.00000 -0.00000 -3.01855 D34 0.76476 -0.00000 0.00000 -0.00000 -0.00000 0.76476 D35 -0.54379 -0.00000 0.00000 -0.00000 -0.00000 -0.54380 D36 -0.92349 -0.00000 0.00000 -0.00000 -0.00000 -0.92350 D37 2.85981 -0.00000 0.00000 -0.00000 -0.00000 2.85981 D38 1.55126 -0.00000 0.00000 -0.00000 -0.00000 1.55126 D39 -0.03816 -0.00000 0.00000 -0.00000 -0.00000 -0.03816 D40 -2.56369 -0.00000 0.00000 -0.00000 -0.00000 -2.56369 D41 2.45035 -0.00000 0.00000 -0.00000 -0.00000 2.45035 D42 -0.07518 -0.00000 0.00000 -0.00000 -0.00000 -0.07518 D43 0.10050 -0.00000 0.00000 0.00000 0.00000 0.10051 D44 2.67379 -0.00000 0.00000 -0.00000 -0.00000 2.67379 D45 -2.36171 0.00000 0.00000 0.00001 0.00001 -2.36170 D46 0.21158 -0.00000 0.00000 0.00000 0.00000 0.21158 D47 -2.85276 0.00000 0.00000 0.00000 0.00000 -2.85276 D48 0.30328 -0.00000 0.00000 0.00000 0.00000 0.30328 D49 -0.25742 0.00000 0.00000 0.00000 0.00000 -0.25741 D50 2.89862 -0.00000 0.00000 -0.00000 -0.00000 2.89862 D51 2.32167 0.00000 0.00000 0.00000 0.00000 2.32168 D52 -0.80547 0.00000 0.00000 -0.00000 -0.00000 -0.80547 D53 0.03071 -0.00000 0.00000 -0.00000 -0.00000 0.03071 D54 3.04230 -0.00000 0.00000 -0.00000 -0.00000 3.04230 D55 -2.52081 -0.00000 0.00000 -0.00000 -0.00000 -2.52081 D56 0.49078 -0.00000 0.00000 -0.00000 -0.00000 0.49078 D57 1.19138 -0.00000 0.00000 -0.00000 -0.00000 1.19138 D58 -2.08021 -0.00000 0.00000 -0.00000 -0.00000 -2.08021 D59 -0.21487 -0.00000 0.00000 -0.00000 -0.00000 -0.21488 D60 -2.56671 -0.00000 0.00000 -0.00000 -0.00000 -2.56671 D61 2.31336 -0.00000 0.00000 0.00000 0.00000 2.31336 D62 -0.03848 -0.00000 0.00000 -0.00000 -0.00000 -0.03848 D63 3.13313 -0.00000 0.00000 -0.00000 -0.00000 3.13313 D64 -0.20400 -0.00000 0.00000 -0.00000 -0.00000 -0.20400 D65 -0.02304 0.00000 0.00000 0.00000 0.00000 -0.02304 D66 2.92300 0.00000 0.00000 0.00000 0.00000 2.92301 D67 -2.84901 -0.00000 0.00000 0.00000 0.00000 -2.84901 D68 0.46869 0.00000 0.00000 0.00000 0.00000 0.46869 D69 0.48420 -0.00000 0.00000 -0.00000 -0.00000 0.48420 D70 -2.48129 -0.00000 0.00000 -0.00000 -0.00000 -2.48129 D71 -0.25702 0.00000 0.00000 0.00000 0.00000 -0.25702 D72 2.69608 0.00000 0.00000 0.00000 0.00000 2.69608 D73 2.76701 -0.00000 0.00000 -0.00000 -0.00000 2.76701 D74 -0.24008 0.00000 0.00000 -0.00000 -0.00000 -0.24008 D75 -0.09110 -0.00000 0.00000 -0.00003 -0.00003 -0.09113 D76 3.02339 -0.00000 0.00000 -0.00003 -0.00003 3.02335 D77 1.24788 -0.00000 0.00000 -0.00003 -0.00003 1.24785 D78 -1.92082 -0.00000 0.00000 -0.00003 -0.00003 -1.92085 D79 -2.68771 -0.00000 0.00000 -0.00003 -0.00003 -2.68774 D80 0.42678 -0.00000 0.00000 -0.00003 -0.00003 0.42675 D81 0.00534 0.00000 0.00000 0.00000 0.00000 0.00534 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D83 3.13998 -0.00000 0.00000 0.00000 0.00000 3.13998 D84 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00093 D85 3.14126 0.00000 0.00000 0.00004 0.00004 3.14129 D86 -0.00035 0.00000 0.00000 0.00003 0.00003 -0.00031 D87 -0.00104 0.00000 0.00000 0.00004 0.00004 -0.00100 D88 3.14054 -0.00000 0.00000 0.00003 0.00003 3.14058 D89 -3.14150 -0.00000 0.00000 -0.00000 -0.00000 -3.14150 D90 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D91 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D92 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14132 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D95 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00023 0.00000 0.00000 -0.00000 -0.00000 -0.00023 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D100 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D104 0.00019 0.00000 0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 0.00000 0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.307175D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732975 5.276217 7.319060 2 9 0 -1.124206 7.878455 3.771791 3 9 0 3.834171 9.718469 3.960926 4 8 0 3.139124 5.677426 4.877603 5 1 0 3.376307 5.429707 3.957934 6 7 0 5.318617 7.406511 0.969548 7 7 0 4.495084 6.001964 2.519039 8 7 0 4.997055 7.113085 3.110130 9 7 0 2.016964 7.547539 8.471805 10 7 0 -0.448135 9.374176 15.437721 11 6 0 4.708252 6.228156 1.237136 12 6 0 5.478265 7.936412 2.169361 13 6 0 4.934060 7.260074 4.554962 14 6 0 3.530424 6.987300 5.059258 15 6 0 2.380816 8.044523 4.920497 16 6 0 1.044592 7.520290 4.566447 17 6 0 0.090870 8.347859 4.105448 18 6 0 0.283486 9.778389 4.193796 19 6 0 1.558959 10.217547 4.182588 20 6 0 2.589616 9.395881 4.384312 21 6 0 3.039585 7.615149 6.291357 22 6 0 2.290478 6.927909 7.363239 23 6 0 1.089992 5.482135 8.895543 24 6 0 1.333193 6.743668 9.357341 25 6 0 0.942602 7.293538 10.668629 26 6 0 0.246708 6.522404 11.606451 27 6 0 -0.113108 7.052091 12.832624 28 6 0 0.221100 8.374172 13.142843 29 6 0 0.916013 9.154792 12.215143 30 6 0 1.270702 8.614348 10.991076 31 6 0 -0.149279 8.927522 14.412515 32 1 0 4.413396 5.519007 0.476978 33 1 0 5.925099 8.892300 2.399093 34 1 0 0.837677 6.466707 4.694709 35 1 0 -0.579307 10.398625 4.430586 36 1 0 3.646645 8.420306 6.691228 37 1 0 0.580399 4.667293 9.387214 38 1 0 -0.020128 5.496134 11.383133 39 1 0 -0.651992 6.446617 13.551961 40 1 0 1.174866 10.179382 12.455854 41 1 0 1.808921 9.212644 10.267056 42 1 0 5.278740 8.256687 4.810841 43 1 0 5.595399 6.522588 5.016221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245783 0.000000 3 F 5.951949 5.292157 0.000000 4 O 2.845863 4.923751 4.201597 0.000000 5 H 3.744499 5.126951 4.313134 0.981535 0.000000 6 N 7.596794 7.041680 4.061658 4.797168 4.075631 7 N 5.585352 6.055330 4.040823 2.739849 1.910382 8 N 5.634128 6.204306 2.977277 2.938875 2.485831 9 N 2.562884 5.662737 5.325713 4.204148 5.167984 10 N 9.352174 11.780840 12.254531 11.749489 12.726771 11 C 6.837270 6.570048 4.512796 4.002308 3.132785 12 C 6.900959 6.794391 3.014710 4.231923 3.728376 13 C 4.671496 6.139897 2.757959 2.414678 2.476546 14 C 3.356387 4.910937 2.959372 1.379088 1.913834 15 C 3.719721 3.692192 2.415598 2.485965 2.958850 16 C 3.617542 2.337401 3.602832 2.807139 3.190254 17 C 4.739071 1.344647 3.988955 4.125444 4.396756 18 C 5.669025 2.401965 3.558818 5.043824 5.341555 19 C 5.855294 3.583222 2.339830 4.857228 5.126073 20 C 5.130128 4.058354 1.353602 3.791070 4.065860 21 C 2.869496 4.873879 3.238245 2.400704 3.214716 22 C 1.743802 5.045998 4.663255 2.909003 3.875531 23 C 1.714972 6.074361 7.058859 4.514524 5.441505 24 C 2.543193 6.206845 6.650236 4.946344 5.920676 25 C 3.989221 7.223587 7.696412 6.400978 7.377684 26 C 4.705708 8.068468 9.029883 7.372751 8.335958 27 C 6.079567 9.154447 10.069639 8.703395 9.673070 28 C 6.767535 9.480095 9.958364 9.170687 10.148288 29 C 6.299396 8.779620 8.772997 8.418657 9.386735 30 C 4.984026 7.641676 7.563959 7.034989 8.002537 31 C 8.197074 10.736668 11.212904 10.596758 11.574228 32 H 7.352394 6.862057 5.487155 4.584143 3.633261 33 H 7.406486 7.252922 2.737491 4.923422 4.573387 34 H 3.017622 2.587236 4.482340 2.439892 2.839516 35 H 6.318939 2.661237 4.490209 6.026298 6.368706 36 H 3.733845 5.619407 3.029017 3.327192 4.060500 37 H 2.444684 6.689560 8.096049 5.282427 6.154304 38 H 4.431526 8.051520 9.368719 7.234340 8.165401 39 H 6.775467 9.895700 11.082357 9.497826 10.454982 40 H 7.123143 9.273238 8.913369 9.030826 9.981002 41 H 4.918526 7.250639 6.642649 6.581293 7.521458 42 H 5.267524 6.497722 2.223947 3.351866 3.512622 43 H 4.666350 6.967070 3.798582 2.601308 2.690489 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197845 6.630634 6.149573 0.000000 10 N 15.698891 14.237260 13.664996 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830980 15.431863 12 C 1.321300 2.197955 1.339581 7.200877 14.602697 13 C 3.608950 2.433212 1.453655 4.892213 12.323632 14 C 4.483202 2.890357 2.442525 3.774905 11.368316 15 C 4.964648 3.795942 3.315073 3.604327 10.971917 16 C 5.587299 4.289882 4.231860 4.024683 11.128779 17 C 6.168415 5.236127 5.156159 4.838949 11.391412 18 C 6.432272 5.899471 5.522310 5.126695 11.274950 19 C 5.688635 5.399941 4.754824 5.073075 11.463757 20 C 4.802671 4.316101 3.553936 4.522378 11.463257 21 C 5.793027 4.353300 3.768814 2.409291 9.945570 22 C 7.090696 5.402216 5.044679 1.299104 8.870258 23 C 9.187268 7.247391 7.169110 2.303199 7.766203 24 C 9.310104 7.570341 7.251758 1.377652 6.860300 25 C 10.641168 8.983547 8.579165 2.458619 5.385856 26 C 11.817343 10.044929 9.752034 3.743088 4.826390 27 C 13.052273 11.344965 10.983823 4.878465 3.505831 28 C 13.232919 11.694422 11.182817 5.072183 2.591207 29 C 12.202573 10.805762 10.184533 4.219944 3.506286 30 C 10.875455 9.433801 8.845836 2.835792 4.827462 31 C 14.591941 13.098999 12.550731 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589243 16.196316 33 H 2.149183 3.226976 2.128954 7.345729 14.520886 34 H 5.902447 4.280906 4.497680 4.101874 11.203526 35 H 7.464384 6.980980 6.605618 5.585764 11.055484 36 H 6.046560 4.896466 4.044341 2.566718 9.704547 37 H 10.040474 8.017352 8.055466 3.346268 7.734421 38 H 11.857255 9.960681 9.809650 4.102906 5.626907 39 H 13.960182 12.182589 11.890658 5.843230 3.488302 40 H 12.521769 11.278961 10.552434 4.848543 3.489129 41 H 10.100680 8.806572 8.111346 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954264 12.123385 43 H 4.151324 2.778068 2.083239 5.079053 12.379964 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481926 2.538638 0.000000 14 C 4.070896 3.611980 1.516217 0.000000 15 C 4.720518 4.144228 2.695928 1.567984 0.000000 16 C 5.116281 5.057335 3.898180 2.589653 1.478400 17 C 5.834430 5.739490 4.984158 3.819870 2.449525 18 C 6.397230 5.871707 5.300961 4.368273 2.816590 19 C 5.874434 4.961614 4.502956 3.884549 2.437620 20 C 4.942451 3.921779 3.176037 2.672440 1.468761 21 C 5.500304 4.800127 2.594259 1.467374 1.580378 22 C 6.623023 6.177009 3.871083 2.617121 2.687374 23 C 8.502915 8.397734 6.064534 4.789396 4.902352 24 C 8.808775 8.382799 6.024597 4.833291 4.740815 25 C 10.211182 9.655211 7.301355 6.185116 5.972727 26 C 11.292238 10.882429 8.499349 7.339255 7.181452 27 C 12.584901 12.072724 9.697260 8.585147 8.355019 28 C 12.902936 12.175661 9.859255 8.844172 8.507644 29 C 11.977600 11.100285 8.855113 7.920849 7.522646 30 C 10.613671 9.797237 7.528467 6.552870 6.197499 31 C 14.299399 13.510973 11.215707 10.236606 9.863037 32 H 1.080589 3.137188 4.464567 4.892117 5.500407 33 H 3.150956 1.079889 2.879946 4.054623 4.431494 34 H 5.195486 5.483838 4.174843 2.766731 2.218505 35 H 7.453134 6.918801 6.345328 5.377941 3.813677 36 H 5.973244 4.902679 2.750856 2.174935 2.208852 37 H 9.268184 9.315236 7.001967 5.728550 5.882070 38 H 11.217607 11.003676 8.618549 7.404147 7.350136 39 H 13.432604 13.013959 10.621285 9.482138 9.287271 40 H 12.407926 11.373746 9.223774 8.393312 7.924238 41 H 9.942472 8.981399 6.797576 5.919197 5.502478 42 H 4.148706 2.668296 1.085134 2.174779 2.907748 43 H 3.892969 3.180760 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446141 0.000000 19 C 2.772565 2.378438 1.349006 0.000000 20 C 2.436825 2.723940 2.345388 1.333446 0.000000 21 C 2.638997 3.742991 4.083558 3.662189 2.647697 22 C 3.118523 4.179442 4.711541 4.633937 3.879997 23 C 4.785103 5.670594 6.419866 6.697462 6.157718 24 C 4.862005 5.630202 6.080593 6.236735 5.774414 25 C 6.107245 6.701671 6.966519 7.141320 6.828261 26 C 7.155001 7.721504 8.096310 8.395822 8.118213 27 C 8.359974 8.825204 9.067488 9.361573 9.174533 28 C 8.658049 9.038371 9.058761 9.245218 9.130477 29 C 7.822446 8.191407 8.070376 8.128023 8.011303 30 C 6.521039 6.991058 6.966534 7.000632 6.782305 31 C 10.017519 10.326147 10.263210 10.451490 10.406045 32 H 5.663721 6.312878 7.000945 6.629905 5.798585 33 H 5.513546 6.102974 5.986144 4.899012 3.914095 34 H 1.081342 2.108004 3.394890 3.853740 3.427200 35 H 3.307615 2.181855 1.088657 2.160202 3.324110 36 H 3.477844 4.397163 4.403680 3.725826 2.718625 37 H 5.620930 6.456257 7.292671 7.671442 7.171159 38 H 7.190135 7.817247 8.373557 8.754033 8.426286 39 H 9.207096 9.664532 9.977528 10.338925 10.161298 40 H 8.326493 8.617355 8.319672 8.282265 8.231961 41 H 5.995431 6.454840 6.287408 6.171958 5.937149 42 H 4.304650 5.236400 5.258221 4.251640 2.951454 43 H 4.680550 5.870346 6.284349 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447337 6.306966 5.211373 4.269112 2.794650 29 C 6.478526 5.512633 4.953627 3.762258 2.420058 30 C 5.120030 4.128586 3.772886 2.484439 1.398628 31 C 8.822947 7.722899 6.621440 5.702782 4.228332 32 H 6.331522 7.342505 9.050890 9.478834 10.911697 33 H 5.010691 6.458487 8.786999 8.609264 9.786038 34 H 2.952389 3.073172 4.322043 4.697061 6.031781 35 H 4.930170 5.374196 6.847939 6.425673 7.132388 36 H 1.084756 2.125568 4.475302 3.907856 4.939755 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737089 2.160561 39 H 8.228583 6.869501 5.064283 4.650165 3.402000 40 H 6.932063 6.144216 5.894671 4.629253 3.402384 41 H 4.457882 3.726132 4.039134 2.673899 2.143534 42 H 2.759948 4.148505 6.475225 6.207030 7.351424 43 H 3.058079 4.073731 6.035758 6.087742 7.361562 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397462 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452470 1.433683 2.452539 3.717616 32 H 11.926159 13.247701 13.643733 12.776350 11.401926 33 H 11.074112 12.194461 12.175065 11.023369 9.775625 34 H 6.937184 8.214154 8.682715 7.986792 6.666641 35 H 8.197587 9.055986 8.980115 8.023866 7.046006 36 H 6.270648 7.329700 7.304781 6.205599 4.916447 37 H 2.911666 4.247242 5.289121 5.314835 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631882 9.740230 9.747603 8.640813 7.374794 43 H 8.487616 9.693481 9.917329 8.980513 7.666639 31 32 33 34 35 31 C 0.000000 32 H 15.054408 0.000000 33 H 13.461858 4.166399 0.000000 34 H 10.073006 5.610095 6.085657 0.000000 35 H 10.098910 8.023015 6.978773 4.187789 0.000000 36 H 8.618851 6.900894 4.882269 3.961431 5.184874 37 H 6.628396 9.737022 9.759628 5.032264 7.665588 38 H 4.579111 11.772888 11.295692 6.812698 8.525550 39 H 2.673605 14.052537 13.176720 8.981671 9.940982 40 H 2.673769 13.255212 11.196416 8.610053 8.217671 41 H 4.593547 10.782944 8.885403 6.287649 6.416741 42 H 11.050138 5.198662 2.576492 4.789630 6.248936 43 H 11.272772 4.796774 3.545927 4.768901 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634002 2.243057 0.000000 39 H 8.333270 4.693602 2.450813 0.000000 40 H 6.514212 6.336645 4.950915 4.297953 0.000000 41 H 4.097753 4.789948 4.289929 4.949505 2.475368 42 H 2.495267 7.476720 8.882211 10.717141 8.887337 43 H 3.194467 6.906368 8.551335 10.578020 9.394753 41 42 43 41 H 0.000000 42 H 6.536343 0.000000 43 H 7.010355 1.774698 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): 0.3202114 0.0637647 0.0616382 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 2859.4093641449 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000062 0.000037 -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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2101. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 2461 2409. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2670. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2020 747. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000000935 0.000000190 -0.000000438 2 9 0.000000775 0.000001976 -0.000000403 3 9 0.000001075 -0.000000194 0.000000753 4 8 -0.000000470 -0.000000021 -0.000000235 5 1 -0.000000407 0.000000072 -0.000000217 6 7 0.000000797 -0.000000163 0.000000514 7 7 0.000000057 0.000000040 0.000000113 8 7 0.000000431 -0.000000447 0.000000327 9 7 -0.000000271 -0.000000179 -0.000000268 10 7 -0.000000683 -0.000000521 -0.000000084 11 6 0.000000396 0.000000071 0.000000077 12 6 0.000000888 -0.000000506 0.000000664 13 6 0.000000316 -0.000000705 0.000000342 14 6 0.000000095 -0.000000210 0.000000159 15 6 0.000000594 0.000000553 0.000000078 16 6 0.000000350 0.000000909 -0.000000231 17 6 0.000000452 0.000001367 -0.000000271 18 6 0.000001308 0.000001127 0.000000162 19 6 0.000001751 0.000000746 0.000000443 20 6 0.000001238 0.000000316 0.000000237 21 6 0.000000067 -0.000000265 0.000000292 22 6 -0.000000232 -0.000000125 -0.000000164 23 6 -0.000001136 -0.000000022 -0.000000554 24 6 -0.000000804 -0.000000259 -0.000000261 25 6 -0.000000715 -0.000000224 -0.000000251 26 6 -0.000001233 -0.000000168 -0.000000389 27 6 -0.000001154 -0.000000014 -0.000000437 28 6 -0.000000706 -0.000000359 -0.000000110 29 6 -0.000000304 -0.000000613 0.000000242 30 6 -0.000000209 -0.000000296 0.000000105 31 6 -0.000000597 -0.000000660 -0.000000332 32 1 0.000000166 0.000000316 -0.000000050 33 1 0.000001264 -0.000000641 0.000000853 34 1 -0.000000114 0.000000878 -0.000000408 35 1 0.000001491 0.000001611 0.000000115 36 1 0.000000337 -0.000000574 0.000000365 37 1 -0.000001569 0.000000159 -0.000000792 38 1 -0.000001576 0.000000015 -0.000000777 39 1 -0.000001551 -0.000000123 -0.000000722 40 1 0.000000179 -0.000000678 0.000000312 41 1 0.000000172 -0.000000504 0.000000247 42 1 0.000000593 -0.000000860 0.000000629 43 1 -0.000000124 -0.000001017 0.000000365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001976 RMS 0.000000658 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 0.000000073 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 106 109 111 116 117 118 124 160 201 DE= -5.00D-11 DEPred=-1.31D-11 R= 3.83D+00 Trust test= 3.83D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00130 0.00202 0.00215 0.00333 0.00756 Eigenvalues --- 0.01009 0.01329 0.01453 0.01672 0.01822 Eigenvalues --- 0.01884 0.01933 0.01966 0.02015 0.02047 Eigenvalues --- 0.02117 0.02150 0.02170 0.02191 0.02203 Eigenvalues --- 0.02229 0.02233 0.02289 0.02311 0.02431 Eigenvalues --- 0.02455 0.02528 0.02572 0.02730 0.02798 Eigenvalues --- 0.03065 0.03482 0.03630 0.04023 0.05521 Eigenvalues --- 0.05620 0.05720 0.06407 0.06765 0.07015 Eigenvalues --- 0.07290 0.07928 0.09106 0.09746 0.12386 Eigenvalues --- 0.12917 0.13829 0.15007 0.15760 0.15848 Eigenvalues --- 0.15938 0.15945 0.16002 0.16013 0.16112 Eigenvalues --- 0.16439 0.17439 0.19568 0.20427 0.20814 Eigenvalues --- 0.21943 0.22156 0.22618 0.22832 0.23689 Eigenvalues --- 0.23997 0.24231 0.24258 0.24437 0.24992 Eigenvalues --- 0.25098 0.25534 0.25852 0.26300 0.28329 Eigenvalues --- 0.28668 0.29789 0.30140 0.31634 0.31777 Eigenvalues --- 0.32960 0.33797 0.34374 0.34989 0.35026 Eigenvalues --- 0.35137 0.35332 0.35379 0.35454 0.35481 Eigenvalues --- 0.35483 0.35583 0.35633 0.35742 0.35929 Eigenvalues --- 0.36007 0.36142 0.36423 0.40507 0.41441 Eigenvalues --- 0.42734 0.42770 0.44106 0.46124 0.46462 Eigenvalues --- 0.46977 0.47113 0.48301 0.49244 0.50324 Eigenvalues --- 0.50582 0.51084 0.51725 0.52786 0.53520 Eigenvalues --- 0.55462 0.55994 0.57060 0.59774 0.61257 Eigenvalues --- 0.64672 0.66962 1.38290 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-1.04293729D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28208 0.71792 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002612 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 -0.00000 0.00000 -0.00000 3.29531 R2 3.24083 -0.00000 0.00000 -0.00000 -0.00000 3.24083 R3 2.54101 -0.00000 -0.00000 0.00000 0.00000 2.54101 R4 2.55794 -0.00000 0.00000 -0.00000 -0.00000 2.55794 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60610 0.00000 0.00000 0.00000 0.00000 2.60610 R7 2.55824 -0.00000 -0.00000 0.00000 0.00000 2.55824 R8 2.49689 0.00000 -0.00000 0.00000 0.00000 2.49689 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53144 -0.00000 -0.00000 -0.00000 -0.00000 2.53144 R12 2.74701 -0.00000 0.00000 -0.00000 0.00000 2.74701 R13 2.45495 -0.00000 -0.00000 0.00000 -0.00000 2.45495 R14 2.60338 0.00000 0.00000 -0.00000 0.00000 2.60338 R15 2.18740 0.00000 -0.00000 0.00000 0.00000 2.18740 R16 2.04202 0.00000 0.00000 -0.00000 0.00000 2.04202 R17 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05061 -0.00000 0.00000 -0.00000 0.00000 2.05061 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96306 0.00000 -0.00000 0.00000 -0.00000 2.96306 R22 2.77293 0.00000 -0.00000 -0.00000 -0.00000 2.77293 R23 2.79377 0.00000 -0.00000 0.00000 -0.00000 2.79377 R24 2.77556 -0.00000 -0.00000 -0.00000 -0.00000 2.77556 R25 2.98648 -0.00000 -0.00000 0.00000 0.00000 2.98648 R26 2.54024 0.00000 0.00000 -0.00000 0.00000 2.54024 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73281 -0.00000 0.00000 -0.00000 -0.00000 2.73281 R29 2.54925 0.00000 0.00000 0.00000 0.00000 2.54925 R30 2.05726 0.00000 0.00000 0.00000 0.00000 2.05726 R31 2.51985 -0.00000 -0.00000 0.00000 0.00000 2.51985 R32 2.79168 -0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 0.00000 -0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 0.00000 0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 0.00000 0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 0.00000 -0.00000 0.00000 2.04781 R41 2.64280 -0.00000 -0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 -0.00000 0.00000 -0.00000 2.64082 R44 2.70927 -0.00000 -0.00000 0.00000 -0.00000 2.70927 R45 2.61590 -0.00000 -0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 0.00000 -0.00000 0.00000 -0.00000 1.86980 A3 1.79678 0.00000 0.00000 -0.00000 0.00000 1.79678 A4 1.79616 0.00000 0.00000 -0.00000 0.00000 1.79616 A5 1.90786 -0.00000 -0.00000 0.00000 0.00000 1.90786 A6 2.09492 0.00000 0.00000 -0.00000 0.00000 2.09492 A7 2.28028 -0.00000 -0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 0.00000 0.00000 -0.00000 -0.00000 1.95486 A9 1.99789 -0.00000 -0.00000 0.00000 -0.00000 1.99789 A10 2.15941 0.00000 0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92604 0.00000 -0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 -0.00000 -0.00000 0.00000 -0.00000 2.21201 A14 2.14513 0.00000 0.00000 -0.00000 0.00000 2.14513 A15 1.93105 -0.00000 -0.00000 0.00000 -0.00000 1.93105 A16 1.88965 0.00000 -0.00000 0.00000 -0.00000 1.88965 A17 1.90190 0.00000 0.00000 -0.00000 0.00000 1.90190 A18 1.96151 0.00000 -0.00000 -0.00000 -0.00000 1.96151 A19 1.87389 0.00000 -0.00000 0.00000 0.00000 1.87389 A20 1.90506 -0.00000 0.00000 -0.00000 -0.00000 1.90506 A21 1.97114 -0.00000 -0.00000 0.00000 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2.12815 0.00000 -0.00000 -0.00000 -0.00000 2.12815 A41 2.05348 -0.00000 0.00000 -0.00000 -0.00000 2.05348 A42 2.11354 0.00000 0.00000 -0.00000 0.00000 2.11354 A43 2.10864 -0.00000 -0.00000 0.00000 0.00000 2.10864 A44 2.18929 -0.00000 -0.00000 0.00000 0.00000 2.18929 A45 2.02630 0.00000 0.00000 -0.00000 0.00000 2.02630 A46 2.14647 -0.00000 -0.00000 0.00000 -0.00000 2.14647 A47 1.92983 -0.00000 0.00000 -0.00000 -0.00000 1.92983 A48 1.94079 0.00000 0.00000 -0.00000 0.00000 1.94079 A49 1.98896 -0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19489 0.00000 -0.00000 0.00000 -0.00000 2.19489 A51 2.09905 0.00000 0.00000 -0.00000 0.00000 2.09905 A52 1.93382 -0.00000 -0.00000 0.00000 -0.00000 1.93382 A53 2.10020 0.00000 0.00000 -0.00000 -0.00000 2.10020 A54 2.24914 0.00000 -0.00000 0.00000 0.00000 2.24914 A55 1.99344 -0.00000 0.00000 -0.00000 0.00000 1.99344 A56 2.07771 0.00000 0.00000 -0.00000 0.00000 2.07771 A57 2.21203 0.00000 -0.00000 0.00000 -0.00000 2.21203 A58 2.12019 -0.00000 -0.00000 0.00000 -0.00000 2.12019 A59 2.08866 0.00000 0.00000 -0.00000 0.00000 2.08866 A60 2.07433 -0.00000 0.00000 0.00000 0.00000 2.07433 A61 2.10874 -0.00000 -0.00000 -0.00000 -0.00000 2.10874 A62 2.10157 -0.00000 -0.00000 0.00000 0.00000 2.10157 A63 2.07288 0.00000 0.00000 -0.00000 0.00000 2.07288 A64 2.09030 0.00000 0.00000 -0.00000 0.00000 2.09030 A65 2.09876 -0.00000 -0.00000 0.00000 -0.00000 2.09876 A66 2.09412 0.00000 0.00000 -0.00000 0.00000 2.09412 A67 2.09399 0.00000 -0.00000 0.00000 0.00000 2.09399 A68 2.09391 -0.00000 -0.00000 -0.00000 -0.00000 2.09391 A69 2.09528 -0.00000 0.00000 -0.00000 -0.00000 2.09528 A70 2.09018 0.00000 0.00000 -0.00000 -0.00000 2.09018 A71 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A72 2.09932 -0.00000 -0.00000 0.00000 -0.00000 2.09932 A73 2.10883 -0.00000 -0.00000 0.00000 -0.00000 2.10883 A74 2.07645 0.00000 -0.00000 -0.00000 -0.00000 2.07645 A75 2.09791 0.00000 0.00000 -0.00000 0.00000 2.09791 A76 3.14156 0.00000 0.00000 -0.00000 0.00000 3.14156 A77 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3.04230 D55 -2.52081 0.00000 0.00000 -0.00000 -0.00000 -2.52081 D56 0.49078 0.00000 0.00000 -0.00000 0.00000 0.49078 D57 1.19138 0.00000 0.00000 -0.00000 0.00000 1.19138 D58 -2.08021 0.00000 0.00000 -0.00000 0.00000 -2.08021 D59 -0.21488 0.00000 0.00000 -0.00000 0.00000 -0.21488 D60 -2.56671 0.00000 0.00000 -0.00000 0.00000 -2.56671 D61 2.31336 0.00000 -0.00000 -0.00000 -0.00000 2.31336 D62 -0.03848 0.00000 0.00000 -0.00000 0.00000 -0.03848 D63 3.13313 0.00000 0.00000 -0.00000 0.00000 3.13313 D64 -0.20400 0.00000 0.00000 -0.00000 0.00000 -0.20400 D65 -0.02304 -0.00000 -0.00000 0.00000 -0.00000 -0.02304 D66 2.92301 -0.00000 -0.00000 0.00000 -0.00000 2.92301 D67 -2.84901 -0.00000 -0.00000 0.00000 0.00000 -2.84901 D68 0.46869 -0.00000 -0.00000 0.00000 -0.00000 0.46869 D69 0.48420 0.00000 0.00000 -0.00000 0.00000 0.48420 D70 -2.48129 -0.00000 0.00000 -0.00000 -0.00000 -2.48129 D71 -0.25702 -0.00000 -0.00000 0.00000 -0.00000 -0.25702 D72 2.69608 -0.00000 -0.00000 0.00000 0.00000 2.69608 D73 2.76701 0.00000 0.00000 0.00000 0.00000 2.76701 D74 -0.24008 -0.00000 0.00000 0.00000 0.00000 -0.24008 D75 -0.09113 0.00000 0.00002 -0.00001 0.00001 -0.09113 D76 3.02335 0.00000 0.00002 -0.00001 0.00001 3.02336 D77 1.24785 0.00000 0.00002 -0.00001 0.00001 1.24786 D78 -1.92085 0.00000 0.00002 -0.00001 0.00001 -1.92084 D79 -2.68774 -0.00000 0.00002 -0.00001 0.00001 -2.68773 D80 0.42675 0.00000 0.00002 -0.00001 0.00001 0.42676 D81 0.00534 -0.00000 -0.00000 0.00000 -0.00000 0.00534 D82 -3.13558 -0.00000 -0.00000 0.00000 -0.00000 -3.13558 D83 3.13998 0.00000 -0.00000 -0.00000 -0.00001 3.13998 D84 -0.00093 -0.00000 -0.00000 -0.00000 -0.00000 -0.00094 D85 3.14129 -0.00000 -0.00003 -0.00002 -0.00005 3.14125 D86 -0.00031 -0.00000 -0.00002 -0.00002 -0.00004 -0.00036 D87 -0.00100 -0.00000 -0.00003 -0.00002 -0.00005 -0.00105 D88 3.14058 -0.00000 -0.00002 -0.00002 -0.00005 3.14053 D89 -3.14150 0.00000 0.00000 -0.00000 -0.00000 -3.14150 D90 0.00026 0.00000 -0.00000 -0.00000 -0.00000 0.00025 D91 0.00010 0.00000 -0.00000 -0.00000 -0.00000 0.00010 D92 -3.14132 -0.00000 -0.00000 -0.00000 -0.00001 -3.14133 D93 -3.14144 -0.00000 -0.00000 0.00000 0.00000 -3.14144 D94 0.00009 -0.00000 -0.00000 0.00000 0.00000 0.00009 D95 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D98 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D99 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D100 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D101 0.00011 -0.00000 -0.00000 0.00000 0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 0.00000 -0.00000 -3.14127 D103 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D104 0.00019 -0.00000 0.00000 0.00000 0.00000 0.00019 D105 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D108 -0.00022 0.00000 0.00000 -0.00000 0.00000 -0.00022 D109 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 0.00000 -0.00000 3.14140 D111 3.14148 0.00000 -0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 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=-2.939542D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733005 5.276209 7.319071 2 9 0 -1.124210 7.878435 3.771814 3 9 0 3.834162 9.718468 3.960920 4 8 0 3.139135 5.677424 4.877604 5 1 0 3.376314 5.429707 3.957934 6 7 0 5.318605 7.406521 0.969540 7 7 0 4.495080 6.001971 2.519033 8 7 0 4.997052 7.113092 3.110124 9 7 0 2.016970 7.547539 8.471806 10 7 0 -0.448155 9.374186 15.437709 11 6 0 4.708242 6.228165 1.237129 12 6 0 5.478257 7.936420 2.169353 13 6 0 4.934063 7.260080 4.554955 14 6 0 3.530431 6.987300 5.059257 15 6 0 2.380818 8.044518 4.920500 16 6 0 1.044594 7.520280 4.566458 17 6 0 0.090866 8.347845 4.105464 18 6 0 0.283477 9.778375 4.193809 19 6 0 1.558949 10.217538 4.182594 20 6 0 2.589610 9.395877 4.384313 21 6 0 3.039594 7.615148 6.291358 22 6 0 2.290492 6.927906 7.363243 23 6 0 1.090017 5.482128 8.895552 24 6 0 1.333204 6.743667 9.357344 25 6 0 0.942605 7.293539 10.668628 26 6 0 0.246669 6.522420 11.606431 27 6 0 -0.113153 7.052109 12.832602 28 6 0 0.221091 8.374178 13.142836 29 6 0 0.916046 9.154783 12.215155 30 6 0 1.270740 8.614336 10.991091 31 6 0 -0.149295 8.927529 14.412506 32 1 0 4.413384 5.519017 0.476972 33 1 0 5.925092 8.892308 2.399085 34 1 0 0.837683 6.466696 4.694723 35 1 0 -0.579316 10.398608 4.430603 36 1 0 3.646653 8.420307 6.691226 37 1 0 0.580434 4.667283 9.387227 38 1 0 -0.020199 5.496162 11.383099 39 1 0 -0.652071 6.446647 13.551923 40 1 0 1.174926 10.179363 12.455878 41 1 0 1.808991 9.212621 10.267085 42 1 0 5.278740 8.256694 4.810834 43 1 0 5.595407 6.522596 5.016212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245788 0.000000 3 F 5.951950 5.292157 0.000000 4 O 2.845863 4.923751 4.201596 0.000000 5 H 3.744498 5.126950 4.313132 0.981535 0.000000 6 N 7.596795 7.041682 4.061653 4.797169 4.075633 7 N 5.585351 6.055327 4.040817 2.739849 1.910382 8 N 5.634127 6.204307 2.977273 2.938875 2.485832 9 N 2.562884 5.662723 5.325712 4.204149 5.167984 10 N 9.352174 11.780808 12.254528 11.749490 12.726772 11 C 6.837271 6.570046 4.512789 4.002308 3.132786 12 C 6.900959 6.794396 3.014707 4.231924 3.728377 13 C 4.671494 6.139898 2.757959 2.414678 2.476546 14 C 3.356386 4.910938 2.959371 1.379088 1.913834 15 C 3.719723 3.692192 2.415597 2.485965 2.958848 16 C 3.617546 2.337401 3.602832 2.807139 3.190253 17 C 4.739076 1.344647 3.988955 4.125444 4.396755 18 C 5.669029 2.401965 3.558818 5.043823 5.341553 19 C 5.855298 3.583222 2.339830 4.857228 5.126072 20 C 5.130131 4.058354 1.353601 3.791069 4.065858 21 C 2.869496 4.873878 3.238246 2.400704 3.214716 22 C 1.743802 5.045994 4.663256 2.909003 3.875531 23 C 1.714972 6.074355 7.058860 4.514524 5.441505 24 C 2.543192 6.206830 6.650235 4.946345 5.920677 25 C 3.989221 7.223564 7.696410 6.400979 7.377684 26 C 4.705708 8.068415 9.029876 7.372753 8.335958 27 C 6.079567 9.154394 10.069633 8.703397 9.673070 28 C 6.767535 9.480066 9.958362 9.170688 10.148289 29 C 6.299396 8.779619 8.773000 8.418658 9.386735 30 C 4.984026 7.641682 7.563963 7.034989 8.002537 31 C 8.197073 10.736638 11.212901 10.596759 11.574228 32 H 7.352395 6.862053 5.487147 4.584143 3.633262 33 H 7.406486 7.252929 2.737491 4.923423 4.573389 34 H 3.017626 2.587236 4.482340 2.439892 2.839516 35 H 6.318944 2.661237 4.490209 6.026298 6.368705 36 H 3.733844 5.619406 3.029019 3.327192 4.060500 37 H 2.444684 6.689558 8.096050 5.282427 6.154304 38 H 4.431526 8.051443 9.368709 7.234342 8.165402 39 H 6.775467 9.895629 11.082348 9.497829 10.454983 40 H 7.123143 9.273256 8.913376 9.030826 9.981002 41 H 4.918526 7.250673 6.642659 6.581292 7.521458 42 H 5.267521 6.497724 2.223949 3.351866 3.512623 43 H 4.666347 6.967071 3.798582 2.601308 2.690489 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197845 6.630634 6.149574 0.000000 10 N 15.698890 14.237261 13.664999 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830979 15.431862 12 C 1.321300 2.197955 1.339581 7.200878 14.602699 13 C 3.608950 2.433212 1.453655 4.892216 12.323638 14 C 4.483202 2.890356 2.442524 3.774906 11.368317 15 C 4.964646 3.795938 3.315071 3.604323 10.971909 16 C 5.587300 4.289879 4.231860 4.024673 11.128763 17 C 6.168416 5.236122 5.156159 4.838937 11.391388 18 C 6.432271 5.899466 5.522309 5.126683 11.274925 19 C 5.688632 5.399935 4.754822 5.073068 11.463740 20 C 4.802668 4.316095 3.553933 4.522374 11.463248 21 C 5.793026 4.353299 3.768813 2.409291 9.945570 22 C 7.090696 5.402215 5.044679 1.299104 8.870258 23 C 9.187268 7.247391 7.169111 2.303199 7.766203 24 C 9.310104 7.570341 7.251760 1.377652 6.860300 25 C 10.641167 8.983547 8.579166 2.458619 5.385856 26 C 11.817343 10.044932 9.752039 3.743088 4.826390 27 C 13.052273 11.344967 10.983829 4.878465 3.505831 28 C 13.232918 11.694423 11.182820 5.072183 2.591206 29 C 12.202573 10.805761 10.184533 4.219944 3.506286 30 C 10.875454 9.433800 8.845834 2.835792 4.827462 31 C 14.591940 13.099000 12.550734 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589242 16.196313 33 H 2.149183 3.226976 2.128954 7.345730 14.520889 34 H 5.902449 4.280904 4.497681 4.101865 11.203510 35 H 7.464383 6.980975 6.605616 5.585751 11.055452 36 H 6.046559 4.896465 4.044340 2.566720 9.704551 37 H 10.040475 8.017352 8.055466 3.346268 7.734421 38 H 11.857255 9.960685 9.809658 4.102906 5.626907 39 H 13.960182 12.182592 11.890665 5.843230 3.488303 40 H 12.521769 11.278959 10.552431 4.848543 3.489129 41 H 10.100679 8.806568 8.111341 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954266 12.123391 43 H 4.151324 2.778069 2.083239 5.079060 12.379977 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070895 3.611981 1.516217 0.000000 15 C 4.720515 4.144228 2.695928 1.567984 0.000000 16 C 5.116279 5.057337 3.898180 2.589653 1.478400 17 C 5.834428 5.739493 4.984158 3.819870 2.449525 18 C 6.397225 5.871708 5.300961 4.368273 2.816590 19 C 5.874428 4.961614 4.502956 3.884549 2.437620 20 C 4.942445 3.921778 3.176037 2.672440 1.468761 21 C 5.500303 4.800127 2.594259 1.467374 1.580378 22 C 6.623022 6.177009 3.871083 2.617121 2.687373 23 C 8.502915 8.397735 6.064535 4.789396 4.902351 24 C 8.808774 8.382800 6.024600 4.833291 4.740811 25 C 10.211181 9.655212 7.301360 6.185116 5.972722 26 C 11.292238 10.882433 8.499359 7.339256 7.181437 27 C 12.584900 12.072727 9.697271 8.585149 8.355005 28 C 12.902935 12.175662 9.859260 8.844173 8.507638 29 C 11.977599 11.100284 8.855113 7.920850 7.522648 30 C 10.613670 9.797236 7.528465 6.552869 6.197503 31 C 14.299398 13.510974 11.215713 10.236607 9.863030 32 H 1.080589 3.137188 4.464567 4.892117 5.500402 33 H 3.150956 1.079889 2.879945 4.054624 4.431497 34 H 5.195486 5.483840 4.174844 2.766731 2.218505 35 H 7.453130 6.918802 6.345327 5.377941 3.813677 36 H 5.973243 4.902678 2.750856 2.174934 2.208852 37 H 9.268184 9.315237 7.001966 5.728549 5.882070 38 H 11.217606 11.003681 8.618565 7.404150 7.350115 39 H 13.432603 13.013963 10.621299 9.482141 9.287253 40 H 12.407926 11.373744 9.223769 8.393311 7.924245 41 H 9.942471 8.981395 6.797567 5.919196 5.502492 42 H 4.148706 2.668296 1.085134 2.174779 2.907748 43 H 3.892970 3.180759 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446141 0.000000 19 C 2.772565 2.378439 1.349006 0.000000 20 C 2.436825 2.723940 2.345387 1.333446 0.000000 21 C 2.638996 3.742990 4.083557 3.662189 2.647697 22 C 3.118521 4.179438 4.711538 4.633936 3.879997 23 C 4.785099 5.670589 6.419862 6.697461 6.157717 24 C 4.861996 5.630190 6.080581 6.236728 5.774410 25 C 6.107233 6.701653 6.966501 7.141309 6.828255 26 C 7.154972 7.721461 8.096268 8.395793 8.118196 27 C 8.359945 8.825162 9.067446 9.361544 9.174517 28 C 8.658034 9.038349 9.058738 9.245203 9.130470 29 C 7.822447 8.191408 8.070377 8.128026 8.011306 30 C 6.521043 6.991065 6.966542 7.000639 6.782311 31 C 10.017503 10.326124 10.263186 10.451475 10.406037 32 H 5.663718 6.312874 7.000939 6.629897 5.798578 33 H 5.513550 6.102980 5.986148 4.899015 3.914097 34 H 1.081343 2.108004 3.394890 3.853740 3.427200 35 H 3.307615 2.181855 1.088657 2.160202 3.324110 36 H 3.477844 4.397163 4.403679 3.725826 2.718626 37 H 5.620929 6.456256 7.292670 7.671443 7.171160 38 H 7.190092 7.817186 8.373497 8.753992 8.426261 39 H 9.207059 9.664476 9.977472 10.338886 10.161276 40 H 8.326504 8.617371 8.319691 8.282281 8.231971 41 H 5.995454 6.454872 6.287443 6.171986 5.937167 42 H 4.304651 5.236401 5.258221 4.251640 2.951454 43 H 4.680550 5.870346 6.284349 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447338 6.306966 5.211372 4.269112 2.794650 29 C 6.478526 5.512634 4.953627 3.762258 2.420058 30 C 5.120031 4.128586 3.772886 2.484439 1.398628 31 C 8.822948 7.722898 6.621440 5.702782 4.228332 32 H 6.331520 7.342504 9.050891 9.478833 10.911695 33 H 5.010691 6.458487 8.787000 8.609266 9.786040 34 H 2.952388 3.073169 4.322038 4.697051 6.031768 35 H 4.930169 5.374193 6.847935 6.425660 7.132367 36 H 1.084756 2.125568 4.475303 3.907858 4.939758 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228584 6.869501 5.064282 4.650165 3.402000 40 H 6.932063 6.144216 5.894671 4.629253 3.402384 41 H 4.457882 3.726133 4.039134 2.673899 2.143534 42 H 2.759947 4.148505 6.475225 6.207033 7.351428 43 H 3.058079 4.073732 6.035759 6.087748 7.361571 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433683 2.452539 3.717616 32 H 11.926156 13.247698 13.643730 12.776350 11.401926 33 H 11.074117 12.194466 12.175068 11.023369 9.775624 34 H 6.937155 8.214126 8.682701 7.986792 6.666645 35 H 8.197536 9.055934 8.980087 8.023868 7.046015 36 H 6.270654 7.329706 7.304784 6.205599 4.916446 37 H 2.911666 4.247242 5.289121 5.314835 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631893 9.740241 9.747609 8.640812 7.374791 43 H 8.487637 9.693503 9.917341 8.980513 7.666636 31 32 33 34 35 31 C 0.000000 32 H 15.054405 0.000000 33 H 13.461861 4.166399 0.000000 34 H 10.072990 5.610094 6.085661 0.000000 35 H 10.098880 8.023008 6.978778 4.187789 0.000000 36 H 8.618855 6.900893 4.882269 3.961430 5.184873 37 H 6.628396 9.737022 9.759628 5.032262 7.665588 38 H 4.579111 11.772884 11.295699 6.812656 8.525479 39 H 2.673605 14.052533 13.176727 8.981635 9.940914 40 H 2.673769 13.255212 11.196414 8.610062 8.217693 41 H 4.593547 10.782945 8.885399 6.287667 6.416782 42 H 11.050144 5.198662 2.576492 4.789631 6.248936 43 H 11.272784 4.796775 3.545925 4.768901 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634011 2.243057 0.000000 39 H 8.333278 4.693602 2.450812 0.000000 40 H 6.514210 6.336645 4.950915 4.297953 0.000000 41 H 4.097747 4.789948 4.289929 4.949505 2.475368 42 H 2.495266 7.476719 8.882227 10.717156 8.887331 43 H 3.194468 6.906368 8.551366 10.578049 9.394745 41 42 43 41 H 0.000000 42 H 6.536332 0.000000 43 H 7.010339 1.774698 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): 0.3202120 0.0637648 0.0616382 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 2859.4098155411 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 555. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2831 1701. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 555. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2571 1356. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 A.U. after 4 cycles NFock= 4 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 -0.000000993 0.000000118 -0.000000540 2 9 0.000000572 0.000001931 -0.000000483 3 9 0.000001494 -0.000000042 0.000000616 4 8 -0.000000418 0.000000028 -0.000000144 5 1 -0.000000388 0.000000061 -0.000000272 6 7 0.000000883 -0.000000135 0.000000566 7 7 0.000000027 -0.000000174 0.000000065 8 7 0.000000416 -0.000000415 0.000000430 9 7 -0.000000251 -0.000000239 -0.000000021 10 7 -0.000000651 -0.000000560 -0.000000049 11 6 0.000000395 0.000000116 0.000000122 12 6 0.000000916 -0.000000403 0.000000437 13 6 0.000000277 -0.000000692 0.000000406 14 6 0.000000002 -0.000000202 0.000000097 15 6 0.000000382 0.000000174 0.000000145 16 6 0.000000400 0.000000875 -0.000000181 17 6 0.000000903 0.000001309 -0.000000158 18 6 0.000001312 0.000001347 0.000000111 19 6 0.000001414 0.000000774 0.000000405 20 6 0.000001010 0.000000243 0.000000464 21 6 0.000000090 -0.000000205 0.000000074 22 6 -0.000000330 -0.000000164 -0.000000099 23 6 -0.000001163 0.000000016 -0.000000574 24 6 -0.000000739 -0.000000100 -0.000000285 25 6 -0.000000726 -0.000000247 -0.000000252 26 6 -0.000001191 -0.000000117 -0.000000479 27 6 -0.000001135 -0.000000193 -0.000000480 28 6 -0.000000690 -0.000000342 -0.000000085 29 6 -0.000000255 -0.000000570 0.000000104 30 6 -0.000000236 -0.000000358 0.000000081 31 6 -0.000000634 -0.000000560 -0.000000253 32 1 0.000000196 0.000000320 -0.000000017 33 1 0.000001238 -0.000000675 0.000000844 34 1 -0.000000089 0.000001046 -0.000000427 35 1 0.000001529 0.000001562 0.000000097 36 1 0.000000363 -0.000000551 0.000000412 37 1 -0.000001580 0.000000170 -0.000000796 38 1 -0.000001546 0.000000022 -0.000000748 39 1 -0.000001508 -0.000000136 -0.000000663 40 1 0.000000140 -0.000000651 0.000000325 41 1 0.000000097 -0.000000500 0.000000239 42 1 0.000000606 -0.000000858 0.000000621 43 1 -0.000000140 -0.000001019 0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001931 RMS 0.000000652 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 0.000000029 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 106 109 111 116 117 118 124 160 202 DE= 1.00D-11 DEPred=-2.94D-11 R=-3.40D-01 Trust test=-3.40D-01 RLast= 9.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00055 0.00214 0.00258 0.00331 0.00736 Eigenvalues --- 0.01037 0.01331 0.01476 0.01657 0.01824 Eigenvalues --- 0.01884 0.01919 0.01976 0.02009 0.02040 Eigenvalues --- 0.02119 0.02153 0.02170 0.02189 0.02205 Eigenvalues --- 0.02225 0.02233 0.02297 0.02302 0.02430 Eigenvalues --- 0.02458 0.02541 0.02588 0.02721 0.02796 Eigenvalues --- 0.02889 0.03413 0.03628 0.03969 0.05540 Eigenvalues --- 0.05631 0.05767 0.06393 0.06775 0.07116 Eigenvalues --- 0.07347 0.07961 0.09130 0.09826 0.12491 Eigenvalues --- 0.12946 0.13876 0.15124 0.15760 0.15851 Eigenvalues --- 0.15924 0.15945 0.16002 0.16013 0.16101 Eigenvalues --- 0.16452 0.17405 0.19477 0.20483 0.21032 Eigenvalues --- 0.21987 0.22205 0.22656 0.22844 0.23715 Eigenvalues --- 0.24005 0.24263 0.24308 0.24444 0.24994 Eigenvalues --- 0.25111 0.25616 0.25831 0.26151 0.28191 Eigenvalues --- 0.28747 0.29639 0.30201 0.31534 0.31943 Eigenvalues --- 0.32988 0.33729 0.34395 0.34966 0.35022 Eigenvalues --- 0.35116 0.35316 0.35391 0.35424 0.35480 Eigenvalues --- 0.35511 0.35546 0.35646 0.35747 0.35957 Eigenvalues --- 0.36009 0.36149 0.36392 0.40669 0.41570 Eigenvalues --- 0.42769 0.42952 0.44341 0.46138 0.46795 Eigenvalues --- 0.47050 0.47111 0.48316 0.49255 0.49938 Eigenvalues --- 0.50624 0.51035 0.51717 0.52922 0.53775 Eigenvalues --- 0.55568 0.55956 0.57027 0.59840 0.61087 Eigenvalues --- 0.64663 0.66514 1.34769 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-1.17683632D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64658 0.35342 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002454 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.24083 0.00000 0.00000 0.00000 0.00000 3.24083 R3 2.54101 0.00000 -0.00000 -0.00000 -0.00000 2.54101 R4 2.55794 0.00000 0.00000 0.00000 0.00000 2.55794 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60610 -0.00000 -0.00000 0.00000 0.00000 2.60610 R7 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R8 2.49689 -0.00000 -0.00000 -0.00000 -0.00000 2.49689 R9 2.56053 0.00000 0.00000 -0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53144 0.00000 0.00000 0.00000 0.00000 2.53144 R12 2.74701 0.00000 -0.00000 0.00000 0.00000 2.74701 R13 2.45495 0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60338 0.00000 -0.00000 0.00000 0.00000 2.60338 R15 2.18740 0.00000 -0.00000 0.00000 0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05061 -0.00000 -0.00000 0.00000 0.00000 2.05061 R20 2.06492 -0.00000 -0.00000 -0.00000 -0.00000 2.06492 R21 2.96306 0.00000 0.00000 -0.00000 -0.00000 2.96306 R22 2.77293 -0.00000 0.00000 -0.00000 -0.00000 2.77293 R23 2.79377 -0.00000 0.00000 -0.00000 -0.00000 2.79377 R24 2.77556 0.00000 0.00000 -0.00000 -0.00000 2.77556 R25 2.98648 -0.00000 -0.00000 -0.00000 -0.00000 2.98648 R26 2.54024 -0.00000 -0.00000 -0.00000 -0.00000 2.54024 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73281 0.00000 0.00000 0.00000 0.00000 2.73281 R29 2.54925 -0.00000 -0.00000 0.00000 -0.00000 2.54925 R30 2.05726 -0.00000 -0.00000 0.00000 0.00000 2.05726 R31 2.51985 0.00000 -0.00000 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-2.52081 -0.00000 0.00000 0.00000 0.00000 -2.52081 D56 0.49078 0.00000 -0.00000 0.00000 0.00000 0.49078 D57 1.19138 -0.00000 -0.00000 0.00000 0.00000 1.19138 D58 -2.08021 0.00000 -0.00000 0.00000 0.00000 -2.08021 D59 -0.21488 0.00000 -0.00000 0.00000 0.00000 -0.21487 D60 -2.56671 0.00000 -0.00000 0.00000 0.00000 -2.56671 D61 2.31336 0.00000 0.00000 -0.00000 -0.00000 2.31336 D62 -0.03848 0.00000 -0.00000 0.00000 0.00000 -0.03848 D63 3.13313 0.00000 -0.00000 0.00000 0.00000 3.13313 D64 -0.20400 -0.00000 -0.00000 0.00000 0.00000 -0.20400 D65 -0.02304 0.00000 0.00000 -0.00000 -0.00000 -0.02304 D66 2.92301 -0.00000 0.00000 -0.00000 -0.00000 2.92300 D67 -2.84901 -0.00000 -0.00000 -0.00000 -0.00000 -2.84901 D68 0.46869 0.00000 0.00000 -0.00000 -0.00000 0.46869 D69 0.48420 0.00000 -0.00000 0.00000 0.00000 0.48420 D70 -2.48129 0.00000 0.00000 0.00000 0.00000 -2.48129 D71 -0.25702 0.00000 0.00000 -0.00000 -0.00000 -0.25702 D72 2.69608 0.00000 -0.00000 -0.00000 -0.00000 2.69608 D73 2.76701 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0.00000 0.00010 D92 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D93 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D94 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D95 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D96 -3.14151 0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00023 0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D98 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14120 -0.00000 -0.00000 0.00000 -0.00000 3.14120 D100 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D104 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 -0.00000 0.00000 0.00000 3.14152 D108 -0.00022 -0.00000 -0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-4.337119D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733032 5.276197 7.319080 2 9 0 -1.124209 7.878460 3.771850 3 9 0 3.834175 9.718463 3.960922 4 8 0 3.139133 5.677420 4.877600 5 1 0 3.376304 5.429706 3.957926 6 7 0 5.318587 7.406523 0.969529 7 7 0 4.495061 6.001972 2.519020 8 7 0 4.997046 7.113086 3.110113 9 7 0 2.016981 7.547533 8.471806 10 7 0 -0.448202 9.374201 15.437684 11 6 0 4.708217 6.228171 1.237116 12 6 0 5.478252 7.936415 2.169343 13 6 0 4.934068 7.260067 4.554946 14 6 0 3.530437 6.987293 5.059255 15 6 0 2.380829 8.044518 4.920509 16 6 0 1.044600 7.520288 4.566475 17 6 0 0.090872 8.347861 4.105492 18 6 0 0.283493 9.778390 4.193842 19 6 0 1.558967 10.217545 4.182617 20 6 0 2.589624 9.395877 4.384325 21 6 0 3.039611 7.615139 6.291361 22 6 0 2.290509 6.927898 7.363247 23 6 0 1.090040 5.482118 8.895558 24 6 0 1.333217 6.743660 9.357346 25 6 0 0.942608 7.293536 10.668626 26 6 0 0.246691 6.522411 11.606437 27 6 0 -0.113143 7.052104 12.832602 28 6 0 0.221070 8.374184 13.142822 29 6 0 0.916006 9.154795 12.215133 30 6 0 1.270713 8.614344 10.991075 31 6 0 -0.149330 8.927540 14.412486 32 1 0 4.413348 5.519029 0.476957 33 1 0 5.925096 8.892298 2.399077 34 1 0 0.837684 6.466706 4.694738 35 1 0 -0.579295 10.398627 4.430645 36 1 0 3.646676 8.420294 6.691229 37 1 0 0.580458 4.667272 9.387235 38 1 0 -0.020153 5.496143 11.383116 39 1 0 -0.652047 6.446637 13.551930 40 1 0 1.174863 10.179384 12.455846 41 1 0 1.808950 9.212634 10.267063 42 1 0 5.278752 8.256678 4.810827 43 1 0 5.595410 6.522577 5.016195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245801 0.000000 3 F 5.951953 5.292157 0.000000 4 O 2.845861 4.923753 4.201596 0.000000 5 H 3.744497 5.126951 4.313130 0.981535 0.000000 6 N 7.596795 7.041686 4.061647 4.797169 4.075633 7 N 5.585349 6.055327 4.040811 2.739849 1.910381 8 N 5.634124 6.204310 2.977270 2.938876 2.485832 9 N 2.562884 5.662700 5.325711 4.204149 5.167984 10 N 9.352174 11.780743 12.254523 11.749491 12.726772 11 C 6.837270 6.570047 4.512783 4.002308 3.132786 12 C 6.900958 6.794400 3.014704 4.231925 3.728378 13 C 4.671489 6.139899 2.757959 2.414678 2.476547 14 C 3.356385 4.910938 2.959372 1.379088 1.913834 15 C 3.719729 3.692192 2.415597 2.485965 2.958847 16 C 3.617556 2.337402 3.602832 2.807140 3.190252 17 C 4.739087 1.344647 3.988955 4.125445 4.396755 18 C 5.669040 2.401965 3.558818 5.043824 5.341553 19 C 5.855307 3.583222 2.339830 4.857228 5.126071 20 C 5.130136 4.058354 1.353601 3.791069 4.065857 21 C 2.869495 4.873876 3.238247 2.400705 3.214716 22 C 1.743802 5.045988 4.663257 2.909003 3.875530 23 C 1.714972 6.074351 7.058861 4.514523 5.441504 24 C 2.543193 6.206809 6.650235 4.946345 5.920676 25 C 3.989221 7.223530 7.696409 6.400979 7.377684 26 C 4.705708 8.068394 9.029877 7.372753 8.335958 27 C 6.079567 9.154362 10.069632 8.703397 9.673070 28 C 6.767535 9.480013 9.958358 9.170689 10.148289 29 C 6.299396 8.779552 8.772994 8.418660 9.386736 30 C 4.984026 7.641622 7.563958 7.034991 8.002538 31 C 8.197073 10.736577 11.212897 10.596760 11.574228 32 H 7.352395 6.862053 5.487140 4.584143 3.633261 33 H 7.406485 7.252936 2.737492 4.923425 4.573390 34 H 3.017636 2.587237 4.482340 2.439893 2.839516 35 H 6.318955 2.661237 4.490209 6.026298 6.368704 36 H 3.733842 5.619404 3.029022 3.327192 4.060500 37 H 2.444684 6.689556 8.096052 5.282426 6.154303 38 H 4.431526 8.051443 9.368713 7.234341 8.165401 39 H 6.775467 9.895606 11.082349 9.497828 10.454982 40 H 7.123143 9.273175 8.913367 9.030828 9.981003 41 H 4.918527 7.250602 6.642650 6.581295 7.521459 42 H 5.267517 6.497725 2.223951 3.351866 3.512623 43 H 4.666338 6.967072 3.798583 2.601307 2.690489 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197844 6.630634 6.149577 0.000000 10 N 15.698889 14.237263 13.665006 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830978 15.431860 12 C 1.321300 2.197955 1.339581 7.200879 14.602704 13 C 3.608950 2.433212 1.453655 4.892221 12.323651 14 C 4.483202 2.890355 2.442524 3.774907 11.368319 15 C 4.964645 3.795934 3.315071 3.604316 10.971894 16 C 5.587301 4.289876 4.231860 4.024659 11.128730 17 C 6.168418 5.236121 5.156160 4.838917 11.391337 18 C 6.432272 5.899463 5.522309 5.126664 11.274872 19 C 5.688631 5.399931 4.754821 5.073055 11.463703 20 C 4.802666 4.316091 3.553932 4.522367 11.463229 21 C 5.793026 4.353297 3.768813 2.409291 9.945570 22 C 7.090696 5.402214 5.044679 1.299104 8.870258 23 C 9.187268 7.247390 7.169110 2.303199 7.766203 24 C 9.310104 7.570340 7.251761 1.377652 6.860300 25 C 10.641167 8.983548 8.579170 2.458619 5.385855 26 C 11.817343 10.044931 9.752041 3.743089 4.826390 27 C 13.052272 11.344968 10.983832 4.878465 3.505831 28 C 13.232918 11.694424 11.182825 5.072183 2.591206 29 C 12.202573 10.805764 10.184540 4.219945 3.506285 30 C 10.875454 9.433802 8.845841 2.835792 4.827462 31 C 14.591940 13.099002 12.550740 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589239 16.196308 33 H 2.149183 3.226976 2.128954 7.345733 14.520897 34 H 5.902452 4.280904 4.497682 4.101850 11.203478 35 H 7.464384 6.980972 6.605617 5.585729 11.055385 36 H 6.046558 4.896464 4.044340 2.566724 9.704558 37 H 10.040474 8.017350 8.055465 3.346268 7.734421 38 H 11.857255 9.960683 9.809657 4.102906 5.626907 39 H 13.960181 12.182592 11.890667 5.843230 3.488303 40 H 12.521769 11.278962 10.552441 4.848544 3.489128 41 H 10.100679 8.806572 8.111350 2.457394 5.644127 42 H 3.934453 3.309116 2.068717 4.954272 12.123405 43 H 4.151324 2.778071 2.083240 5.079069 12.380002 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070895 3.611981 1.516217 0.000000 15 C 4.720512 4.144228 2.695928 1.567984 0.000000 16 C 5.116277 5.057339 3.898181 2.589653 1.478400 17 C 5.834427 5.739496 4.984159 3.819871 2.449525 18 C 6.397223 5.871711 5.300962 4.368273 2.816589 19 C 5.874425 4.961615 4.502956 3.884549 2.437619 20 C 4.942441 3.921778 3.176037 2.672440 1.468761 21 C 5.500302 4.800127 2.594259 1.467374 1.580378 22 C 6.623021 6.177009 3.871084 2.617121 2.687372 23 C 8.502914 8.397735 6.064534 4.789395 4.902351 24 C 8.808773 8.382801 6.024603 4.833292 4.740806 25 C 10.211180 9.655214 7.301367 6.185117 5.972713 26 C 11.292237 10.882434 8.499363 7.339256 7.181434 27 C 12.584899 12.072729 9.697277 8.585150 8.354999 28 C 12.902934 12.175666 9.859271 8.844175 8.507625 29 C 11.977598 11.100290 8.855128 7.920852 7.522630 30 C 10.613669 9.797240 7.528479 6.552872 6.197486 31 C 14.299396 13.510979 11.215726 10.236609 9.863015 32 H 1.080589 3.137188 4.464567 4.892115 5.500399 33 H 3.150956 1.079889 2.879946 4.054626 4.431499 34 H 5.195486 5.483844 4.174845 2.766731 2.218504 35 H 7.453128 6.918804 6.345327 5.377941 3.813677 36 H 5.973242 4.902679 2.750856 2.174935 2.208852 37 H 9.268184 9.315236 7.001965 5.728549 5.882071 38 H 11.217605 11.003680 8.618563 7.404149 7.350117 39 H 13.432602 13.013965 10.621302 9.482141 9.287249 40 H 12.407924 11.373751 9.223788 8.393314 7.924223 41 H 9.942470 8.981401 6.797585 5.919199 5.502470 42 H 4.148706 2.668296 1.085134 2.174779 2.907749 43 H 3.892971 3.180758 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446141 0.000000 19 C 2.772565 2.378439 1.349006 0.000000 20 C 2.436824 2.723940 2.345387 1.333446 0.000000 21 C 2.638995 3.742988 4.083556 3.662188 2.647698 22 C 3.118517 4.179433 4.711533 4.633933 3.879996 23 C 4.785098 5.670587 6.419860 6.697460 6.157718 24 C 4.861984 5.630173 6.080566 6.236718 5.774405 25 C 6.107214 6.701626 6.966474 7.141291 6.828246 26 C 7.154962 7.721446 8.096254 8.395784 8.118193 27 C 8.359929 8.825138 9.067422 9.361528 9.174509 28 C 8.658006 9.038307 9.058695 9.245173 9.130454 29 C 7.822411 8.191354 8.070320 8.127986 8.011285 30 C 6.521010 6.991015 6.966490 7.000603 6.782291 31 C 10.017472 10.326077 10.263137 10.451440 10.406019 32 H 5.663715 6.312872 7.000935 6.629892 5.798573 33 H 5.513554 6.102985 5.986153 4.899018 3.914099 34 H 1.081342 2.108004 3.394890 3.853740 3.427200 35 H 3.307615 2.181855 1.088657 2.160202 3.324110 36 H 3.477843 4.397161 4.403676 3.725825 2.718626 37 H 5.620929 6.456255 7.292670 7.671444 7.171162 38 H 7.190094 7.817188 8.373500 8.753995 8.426265 39 H 9.207048 9.664459 9.977456 10.338875 10.161271 40 H 8.326460 8.617304 8.319619 8.282229 8.231943 41 H 5.995412 6.454811 6.287377 6.171938 5.937141 42 H 4.304652 5.236402 5.258222 4.251641 2.951455 43 H 4.680550 5.870347 6.284349 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365237 0.000000 25 C 4.864288 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447338 6.306966 5.211373 4.269112 2.794650 29 C 6.478527 5.512634 4.953627 3.762258 2.420057 30 C 5.120031 4.128586 3.772887 2.484439 1.398628 31 C 8.822948 7.722898 6.621439 5.702782 4.228332 32 H 6.331519 7.342503 9.050889 9.478831 10.911692 33 H 5.010692 6.458489 8.787000 8.609268 9.786045 34 H 2.952387 3.073164 4.322035 4.697038 6.031749 35 H 4.930167 5.374187 6.847933 6.425641 7.132333 36 H 1.084756 2.125569 4.475303 3.907860 4.939762 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228584 6.869501 5.064282 4.650165 3.402000 40 H 6.932064 6.144217 5.894671 4.629253 3.402384 41 H 4.457883 3.726133 4.039134 2.673900 2.143534 42 H 2.759947 4.148506 6.475224 6.207037 7.351435 43 H 3.058080 4.073734 6.035759 6.087755 7.361584 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716906 2.452469 1.433682 2.452539 3.717616 32 H 11.926153 13.247695 13.643726 12.776345 11.401922 33 H 11.074120 12.194470 12.175074 11.023377 9.775631 34 H 6.937143 8.214109 8.682673 7.986758 6.666613 35 H 8.197517 9.055904 8.980033 8.023796 7.045952 36 H 6.270656 7.329710 7.304790 6.205608 4.916455 37 H 2.911666 4.247242 5.289120 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867357 3.403055 2.154160 1.083851 2.145714 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631897 9.740247 9.747621 8.640829 7.374806 43 H 8.487643 9.693514 9.917362 8.980541 7.666661 31 32 33 34 35 31 C 0.000000 32 H 15.054400 0.000000 33 H 13.461868 4.166399 0.000000 34 H 10.072960 5.610093 6.085666 0.000000 35 H 10.098817 8.023005 6.978782 4.187789 0.000000 36 H 8.618861 6.900892 4.882270 3.961429 5.184869 37 H 6.628396 9.737021 9.759628 5.032261 7.665587 38 H 4.579111 11.772882 11.295699 6.812655 8.525481 39 H 2.673605 14.052530 13.176729 8.981622 9.940893 40 H 2.673769 13.255206 11.196424 8.610021 8.217603 41 H 4.593547 10.782940 8.885408 6.287629 6.416702 42 H 11.050158 5.198661 2.576492 4.789631 6.248936 43 H 11.272807 4.796776 3.545924 4.768901 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634010 2.243057 0.000000 39 H 8.333280 4.693601 2.450812 0.000000 40 H 6.514220 6.336645 4.950914 4.297953 0.000000 41 H 4.097759 4.789948 4.289929 4.949505 2.475368 42 H 2.495267 7.476718 8.882225 10.717159 8.887352 43 H 3.194469 6.906366 8.551363 10.578056 9.394780 41 42 43 41 H 0.000000 42 H 6.536351 0.000000 43 H 7.010371 1.774698 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): 0.3202129 0.0637649 0.0616383 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 2859.4104777760 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000004 0.000002 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2670. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3376 2690. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2670. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2849 1854. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000001012 0.000000075 -0.000000523 2 9 0.000000646 0.000001920 -0.000000472 3 9 0.000001320 -0.000000114 0.000000685 4 8 -0.000000430 -0.000000018 -0.000000228 5 1 -0.000000396 0.000000075 -0.000000200 6 7 0.000000890 -0.000000146 0.000000453 7 7 0.000000072 -0.000000132 0.000000082 8 7 0.000000409 -0.000000409 0.000000387 9 7 -0.000000255 -0.000000252 -0.000000008 10 7 -0.000000632 -0.000000598 -0.000000098 11 6 0.000000376 0.000000083 0.000000157 12 6 0.000000890 -0.000000449 0.000000557 13 6 0.000000209 -0.000000653 0.000000374 14 6 0.000000046 -0.000000190 0.000000112 15 6 0.000000550 0.000000284 0.000000148 16 6 0.000000321 0.000000911 -0.000000195 17 6 0.000000722 0.000001392 -0.000000199 18 6 0.000001306 0.000001269 0.000000109 19 6 0.000001430 0.000000773 0.000000384 20 6 0.000001189 0.000000313 0.000000441 21 6 0.000000113 -0.000000238 0.000000130 22 6 -0.000000364 -0.000000128 -0.000000085 23 6 -0.000001162 0.000000083 -0.000000576 24 6 -0.000000737 -0.000000118 -0.000000285 25 6 -0.000000716 -0.000000216 -0.000000261 26 6 -0.000001169 -0.000000117 -0.000000555 27 6 -0.000001186 -0.000000298 -0.000000481 28 6 -0.000000670 -0.000000447 -0.000000210 29 6 -0.000000166 -0.000000448 0.000000034 30 6 -0.000000242 -0.000000466 0.000000022 31 6 -0.000000711 -0.000000398 0.000000050 32 1 0.000000203 0.000000318 -0.000000027 33 1 0.000001244 -0.000000648 0.000000857 34 1 -0.000000100 0.000000933 -0.000000427 35 1 0.000001553 0.000001561 0.000000086 36 1 0.000000369 -0.000000559 0.000000397 37 1 -0.000001571 0.000000167 -0.000000813 38 1 -0.000001566 0.000000040 -0.000000747 39 1 -0.000001532 -0.000000126 -0.000000655 40 1 0.000000161 -0.000000652 0.000000352 41 1 0.000000115 -0.000000500 0.000000259 42 1 0.000000608 -0.000000850 0.000000625 43 1 -0.000000124 -0.000001028 0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001920 RMS 0.000000653 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 0.000000024 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 106 109 111 116 117 118 124 160 203 DE= -2.18D-11 DEPred=-4.34D-12 R= 5.03D+00 Trust test= 5.03D+00 RLast= 5.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00074 0.00217 0.00273 0.00336 0.00732 Eigenvalues --- 0.01031 0.01316 0.01470 0.01661 0.01819 Eigenvalues --- 0.01884 0.01912 0.01972 0.02012 0.02039 Eigenvalues --- 0.02119 0.02153 0.02170 0.02190 0.02205 Eigenvalues --- 0.02226 0.02233 0.02294 0.02305 0.02429 Eigenvalues --- 0.02458 0.02535 0.02584 0.02727 0.02800 Eigenvalues --- 0.02873 0.03448 0.03620 0.03973 0.05521 Eigenvalues --- 0.05622 0.05714 0.06360 0.06769 0.07063 Eigenvalues --- 0.07326 0.07938 0.09123 0.09812 0.12441 Eigenvalues --- 0.12940 0.13796 0.15063 0.15757 0.15848 Eigenvalues --- 0.15925 0.15944 0.16002 0.16013 0.16108 Eigenvalues --- 0.16464 0.17406 0.19574 0.20452 0.20938 Eigenvalues --- 0.21966 0.22179 0.22649 0.22849 0.23707 Eigenvalues --- 0.24000 0.24251 0.24261 0.24439 0.24992 Eigenvalues --- 0.25043 0.25501 0.25729 0.26272 0.28240 Eigenvalues --- 0.28715 0.29682 0.30178 0.31585 0.31880 Eigenvalues --- 0.32915 0.33625 0.34368 0.34977 0.35023 Eigenvalues --- 0.35123 0.35327 0.35383 0.35416 0.35479 Eigenvalues --- 0.35501 0.35541 0.35630 0.35748 0.35944 Eigenvalues --- 0.36008 0.36143 0.36396 0.40602 0.41518 Eigenvalues --- 0.42769 0.42772 0.44125 0.46141 0.46534 Eigenvalues --- 0.47011 0.47050 0.48298 0.49293 0.50164 Eigenvalues --- 0.50594 0.51034 0.51699 0.52841 0.53605 Eigenvalues --- 0.55513 0.55973 0.57023 0.59818 0.61098 Eigenvalues --- 0.64660 0.66651 1.34621 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-1.13183731D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.35805861D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003227 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.24083 0.00000 0.00000 -0.00000 -0.00000 3.24083 R3 2.54101 -0.00000 0.00000 0.00000 0.00000 2.54101 R4 2.55794 -0.00000 0.00000 -0.00000 -0.00000 2.55794 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60610 0.00000 0.00000 -0.00000 -0.00000 2.60610 R7 2.55824 -0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49689 -0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56053 -0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53144 0.00000 0.00000 0.00000 0.00000 2.53144 R12 2.74701 0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60338 -0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05061 0.00000 0.00000 -0.00000 -0.00000 2.05061 R20 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96306 -0.00000 0.00000 0.00000 0.00000 2.96306 R22 2.77293 -0.00000 0.00000 -0.00000 -0.00000 2.77293 R23 2.79377 0.00000 0.00000 0.00000 0.00000 2.79377 R24 2.77556 0.00000 0.00000 0.00000 0.00000 2.77556 R25 2.98648 0.00000 0.00000 0.00000 0.00000 2.98648 R26 2.54024 0.00000 0.00000 0.00000 0.00000 2.54024 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73281 -0.00000 0.00000 -0.00000 -0.00000 2.73281 R29 2.54925 -0.00000 0.00000 0.00000 0.00000 2.54925 R30 2.05726 -0.00000 0.00000 -0.00000 -0.00000 2.05726 R31 2.51985 0.00000 0.00000 0.00000 0.00000 2.51985 R32 2.79168 0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R41 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70927 0.00000 0.00000 0.00000 0.00000 2.70927 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 -0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79678 -0.00000 0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 0.00000 -0.00000 -0.00000 1.79616 A5 1.90786 -0.00000 0.00000 0.00000 0.00000 1.90786 A6 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 0.00000 0.00000 -0.00000 -0.00000 1.95486 A9 1.99789 0.00000 0.00000 0.00000 0.00000 1.99789 A10 2.15941 -0.00000 0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 -0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21201 -0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93105 0.00000 0.00000 0.00000 0.00000 1.93105 A16 1.88965 -0.00000 0.00000 0.00000 0.00000 1.88965 A17 1.90190 -0.00000 0.00000 -0.00000 -0.00000 1.90190 A18 1.96151 -0.00000 0.00000 0.00000 0.00000 1.96151 A19 1.87389 -0.00000 0.00000 0.00000 0.00000 1.87389 A20 1.90506 0.00000 0.00000 -0.00000 -0.00000 1.90506 A21 1.97114 0.00000 0.00000 0.00000 0.00000 1.97114 A22 2.00505 0.00000 0.00000 -0.00000 -0.00000 2.00505 A23 2.00655 0.00000 0.00000 -0.00000 -0.00000 2.00654 A24 2.12704 -0.00000 0.00000 0.00000 0.00000 2.12704 A25 2.10826 -0.00000 0.00000 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2.18929 0.00000 0.00000 0.00000 0.00000 2.18929 A45 2.02630 -0.00000 0.00000 -0.00000 -0.00000 2.02630 A46 2.14646 0.00000 0.00000 0.00000 0.00000 2.14647 A47 1.92983 0.00000 0.00000 -0.00000 -0.00000 1.92983 A48 1.94079 -0.00000 0.00000 -0.00000 -0.00000 1.94079 A49 1.98896 0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19489 0.00000 0.00000 0.00000 0.00000 2.19489 A51 2.09905 -0.00000 0.00000 -0.00000 -0.00000 2.09905 A52 1.93382 0.00000 0.00000 -0.00000 -0.00000 1.93382 A53 2.10020 -0.00000 0.00000 -0.00000 -0.00000 2.10020 A54 2.24914 -0.00000 0.00000 0.00000 0.00000 2.24914 A55 1.99344 -0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07771 -0.00000 0.00000 -0.00000 -0.00000 2.07771 A57 2.21203 0.00000 0.00000 -0.00000 -0.00000 2.21203 A58 2.12019 0.00000 0.00000 -0.00000 -0.00000 2.12019 A59 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 0.00000 0.00000 0.00000 0.00000 2.07433 A61 2.10874 0.00000 0.00000 -0.00000 -0.00000 2.10874 A62 2.10157 -0.00000 0.00000 0.00000 0.00000 2.10157 A63 2.07288 -0.00000 0.00000 -0.00000 -0.00000 2.07288 A64 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A65 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A66 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A67 2.09399 -0.00000 0.00000 0.00000 0.00000 2.09399 A68 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09528 0.00000 0.00000 -0.00000 -0.00000 2.09528 A70 2.09018 -0.00000 0.00000 -0.00000 -0.00000 2.09018 A71 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A72 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07645 -0.00000 0.00000 -0.00000 -0.00000 2.07645 A75 2.09791 -0.00000 0.00000 0.00000 0.00000 2.09791 A76 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00920 0.00000 0.00000 0.00000 0.00000 0.00921 D2 3.12518 -0.00000 0.00000 0.00000 0.00000 3.12518 D3 -0.00784 -0.00000 0.00000 -0.00000 -0.00000 -0.00784 D4 3.14003 0.00000 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-0.00000 1.18541 D23 2.25193 -0.00000 0.00000 -0.00000 -0.00000 2.25193 D24 0.09526 -0.00000 0.00000 -0.00000 -0.00000 0.09526 D25 -1.97484 0.00000 0.00000 -0.00000 -0.00000 -1.97484 D26 -0.00786 0.00000 0.00000 -0.00000 -0.00000 -0.00786 D27 -3.12539 0.00000 0.00000 -0.00000 -0.00000 -3.12539 D28 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00162 D29 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D30 1.14998 -0.00000 0.00000 -0.00000 -0.00000 1.14998 D31 -1.34989 -0.00000 0.00000 -0.00000 -0.00000 -1.34989 D32 -2.65845 -0.00000 0.00000 -0.00000 -0.00000 -2.65845 D33 -3.01855 -0.00000 0.00000 -0.00000 -0.00000 -3.01855 D34 0.76476 -0.00000 0.00000 -0.00000 -0.00000 0.76476 D35 -0.54380 -0.00000 0.00000 -0.00000 -0.00000 -0.54380 D36 -0.92350 -0.00000 0.00000 -0.00000 -0.00000 -0.92350 D37 2.85981 -0.00000 0.00000 -0.00000 -0.00000 2.85981 D38 1.55126 -0.00000 0.00000 -0.00000 -0.00000 1.55126 D39 -0.03816 -0.00000 0.00000 -0.00000 -0.00000 -0.03816 D40 -2.56369 -0.00000 0.00000 -0.00000 -0.00000 -2.56369 D41 2.45035 -0.00000 0.00000 -0.00000 -0.00000 2.45035 D42 -0.07518 0.00000 0.00000 -0.00000 -0.00000 -0.07518 D43 0.10050 -0.00000 0.00000 0.00000 0.00000 0.10051 D44 2.67379 -0.00000 0.00000 -0.00000 -0.00000 2.67379 D45 -2.36171 -0.00000 0.00000 0.00000 0.00000 -2.36171 D46 0.21158 -0.00000 0.00000 0.00000 0.00000 0.21158 D47 -2.85276 0.00000 0.00000 0.00000 0.00000 -2.85276 D48 0.30328 0.00000 0.00000 0.00000 0.00000 0.30328 D49 -0.25742 0.00000 0.00000 0.00000 0.00000 -0.25741 D50 2.89862 -0.00000 0.00000 -0.00000 -0.00000 2.89862 D51 2.32167 0.00000 0.00000 0.00000 0.00000 2.32168 D52 -0.80548 0.00000 0.00000 0.00000 0.00000 -0.80548 D53 0.03071 -0.00000 0.00000 -0.00000 -0.00000 0.03071 D54 3.04230 -0.00000 0.00000 -0.00000 -0.00000 3.04230 D55 -2.52081 -0.00000 0.00000 -0.00000 -0.00000 -2.52081 D56 0.49078 -0.00000 0.00000 -0.00000 -0.00000 0.49078 D57 1.19138 -0.00000 0.00000 -0.00000 -0.00000 1.19138 D58 -2.08021 -0.00000 0.00000 -0.00000 -0.00000 -2.08021 D59 -0.21487 -0.00000 0.00000 -0.00000 -0.00000 -0.21488 D60 -2.56671 -0.00000 0.00000 -0.00000 -0.00000 -2.56671 D61 2.31336 -0.00000 0.00000 0.00000 0.00000 2.31336 D62 -0.03848 -0.00000 0.00000 -0.00000 -0.00000 -0.03848 D63 3.13313 -0.00000 0.00000 -0.00000 -0.00000 3.13313 D64 -0.20400 -0.00000 0.00000 -0.00000 -0.00000 -0.20400 D65 -0.02304 -0.00000 0.00000 0.00000 0.00000 -0.02304 D66 2.92300 0.00000 0.00000 0.00000 0.00000 2.92301 D67 -2.84901 0.00000 0.00000 0.00000 0.00000 -2.84901 D68 0.46869 0.00000 0.00000 0.00000 0.00000 0.46869 D69 0.48420 -0.00000 0.00000 0.00000 0.00000 0.48420 D70 -2.48129 -0.00000 0.00000 -0.00000 -0.00000 -2.48129 D71 -0.25702 0.00000 0.00000 -0.00000 -0.00000 -0.25702 D72 2.69608 0.00000 0.00000 0.00000 0.00000 2.69608 D73 2.76701 -0.00000 0.00000 0.00000 0.00000 2.76701 D74 -0.24008 -0.00000 0.00000 0.00000 0.00000 -0.24008 D75 -0.09111 -0.00000 0.00000 -0.00002 -0.00002 -0.09113 D76 3.02338 -0.00000 0.00000 -0.00002 -0.00002 3.02336 D77 1.24787 -0.00000 0.00000 -0.00002 -0.00002 1.24785 D78 -1.92082 -0.00000 0.00000 -0.00002 -0.00002 -1.92084 D79 -2.68771 -0.00000 0.00000 -0.00002 -0.00002 -2.68773 D80 0.42677 -0.00000 0.00000 -0.00002 -0.00002 0.42676 D81 0.00534 0.00000 0.00000 0.00000 0.00000 0.00534 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D83 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D84 -0.00094 0.00000 0.00000 -0.00000 -0.00000 -0.00094 D85 3.14126 -0.00000 0.00000 -0.00003 -0.00003 3.14124 D86 -0.00034 -0.00000 0.00000 -0.00003 -0.00003 -0.00037 D87 -0.00103 -0.00000 0.00000 -0.00003 -0.00003 -0.00106 D88 3.14055 -0.00000 0.00000 -0.00003 -0.00003 3.14052 D89 -3.14150 -0.00000 0.00000 -0.00000 -0.00000 -3.14150 D90 0.00026 -0.00000 0.00000 -0.00001 -0.00001 0.00025 D91 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D92 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14121 D100 -0.00026 -0.00000 0.00000 0.00000 0.00000 -0.00026 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D104 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D105 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-6.286909D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733004 5.276211 7.319071 2 9 0 -1.124211 7.878427 3.771808 3 9 0 3.834157 9.718470 3.960918 4 8 0 3.139137 5.677425 4.877606 5 1 0 3.376318 5.429708 3.957936 6 7 0 5.318607 7.406521 0.969542 7 7 0 4.495085 6.001971 2.519036 8 7 0 4.997053 7.113095 3.110125 9 7 0 2.016969 7.547541 8.471805 10 7 0 -0.448147 9.374183 15.437714 11 6 0 4.708248 6.228164 1.237132 12 6 0 5.478257 7.936423 2.169354 13 6 0 4.934063 7.260084 4.554957 14 6 0 3.530430 6.987302 5.059258 15 6 0 2.380815 8.044518 4.920498 16 6 0 1.044593 7.520276 4.566456 17 6 0 0.090864 8.347839 4.105459 18 6 0 0.283472 9.778370 4.193804 19 6 0 1.558942 10.217535 4.182589 20 6 0 2.589605 9.395876 4.384310 21 6 0 3.039591 7.615150 6.291357 22 6 0 2.290490 6.927908 7.363242 23 6 0 1.090017 5.482129 8.895552 24 6 0 1.333203 6.743668 9.357344 25 6 0 0.942605 7.293540 10.668629 26 6 0 0.246657 6.522425 11.606426 27 6 0 -0.113163 7.052113 12.832597 28 6 0 0.221095 8.374177 13.142838 29 6 0 0.916061 9.154778 12.215162 30 6 0 1.270753 8.614332 10.991097 31 6 0 -0.149289 8.927528 14.412509 32 1 0 4.413392 5.519013 0.476975 33 1 0 5.925089 8.892312 2.399085 34 1 0 0.837684 6.466693 4.694721 35 1 0 -0.579323 10.398601 4.430597 36 1 0 3.646648 8.420311 6.691225 37 1 0 0.580435 4.667283 9.387228 38 1 0 -0.020223 5.496171 11.383088 39 1 0 -0.652090 6.446654 13.551914 40 1 0 1.174952 10.179354 12.455891 41 1 0 1.809013 9.212614 10.267095 42 1 0 5.278737 8.256699 4.810834 43 1 0 5.595407 6.522602 5.016215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245786 0.000000 3 F 5.951949 5.292157 0.000000 4 O 2.845863 4.923752 4.201596 0.000000 5 H 3.744499 5.126951 4.313132 0.981535 0.000000 6 N 7.596795 7.041683 4.061654 4.797169 4.075632 7 N 5.585352 6.055329 4.040818 2.739849 1.910382 8 N 5.634127 6.204307 2.977274 2.938875 2.485832 9 N 2.562884 5.662726 5.325712 4.204149 5.167984 10 N 9.352174 11.780819 12.254529 11.749490 12.726772 11 C 6.837271 6.570048 4.512792 4.002308 3.132785 12 C 6.900959 6.794395 3.014708 4.231924 3.728377 13 C 4.671494 6.139898 2.757959 2.414678 2.476546 14 C 3.356386 4.910938 2.959371 1.379088 1.913834 15 C 3.719722 3.692192 2.415597 2.485965 2.958849 16 C 3.617545 2.337401 3.602832 2.807139 3.190253 17 C 4.739074 1.344647 3.988955 4.125444 4.396756 18 C 5.669027 2.401965 3.558818 5.043824 5.341554 19 C 5.855297 3.583222 2.339830 4.857228 5.126072 20 C 5.130130 4.058354 1.353601 3.791069 4.065859 21 C 2.869496 4.873878 3.238245 2.400704 3.214716 22 C 1.743802 5.045995 4.663256 2.909003 3.875531 23 C 1.714972 6.074356 7.058859 4.514524 5.441505 24 C 2.543192 6.206832 6.650235 4.946344 5.920677 25 C 3.989221 7.223569 7.696411 6.400979 7.377684 26 C 4.705708 8.068411 9.029875 7.372753 8.335958 27 C 6.079567 9.154393 10.069632 8.703397 9.673070 28 C 6.767535 9.480075 9.958363 9.170687 10.148288 29 C 6.299396 8.779636 8.773002 8.418657 9.386735 30 C 4.984026 7.641698 7.563965 7.034988 8.002537 31 C 8.197073 10.736648 11.212902 10.596759 11.574228 32 H 7.352395 6.862055 5.487150 4.584143 3.633261 33 H 7.406486 7.252927 2.737491 4.923423 4.573389 34 H 3.017625 2.587236 4.482340 2.439893 2.839516 35 H 6.318942 2.661237 4.490209 6.026298 6.368705 36 H 3.733844 5.619406 3.029018 3.327192 4.060500 37 H 2.444684 6.689559 8.096050 5.282427 6.154304 38 H 4.431526 8.051430 9.368706 7.234343 8.165402 39 H 6.775467 9.895623 11.082346 9.497829 10.454983 40 H 7.123143 9.273279 8.913380 9.030825 9.981001 41 H 4.918526 7.250697 6.642663 6.581291 7.521457 42 H 5.267522 6.497723 2.223948 3.351866 3.512623 43 H 4.666348 6.967071 3.798582 2.601308 2.690489 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197845 6.630634 6.149574 0.000000 10 N 15.698890 14.237260 13.664998 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830979 15.431862 12 C 1.321300 2.197955 1.339581 7.200878 14.602698 13 C 3.608950 2.433212 1.453655 4.892215 12.323636 14 C 4.483202 2.890357 2.442524 3.774906 11.368317 15 C 4.964647 3.795939 3.315072 3.604324 10.971912 16 C 5.587300 4.289880 4.231860 4.024676 11.128769 17 C 6.168416 5.236124 5.156159 4.838940 11.391396 18 C 6.432272 5.899468 5.522309 5.126685 11.274934 19 C 5.688634 5.399937 4.754822 5.073069 11.463746 20 C 4.802669 4.316097 3.553934 4.522375 11.463251 21 C 5.793027 4.353299 3.768813 2.409291 9.945570 22 C 7.090696 5.402215 5.044679 1.299104 8.870258 23 C 9.187268 7.247391 7.169111 2.303199 7.766203 24 C 9.310104 7.570341 7.251759 1.377652 6.860300 25 C 10.641168 8.983547 8.579166 2.458619 5.385856 26 C 11.817343 10.044932 9.752040 3.743088 4.826390 27 C 13.052273 11.344968 10.983829 4.878465 3.505832 28 C 13.232919 11.694422 11.182819 5.072183 2.591207 29 C 12.202573 10.805760 10.184531 4.219944 3.506286 30 C 10.875454 9.433799 8.845832 2.835792 4.827462 31 C 14.591940 13.098999 12.550733 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589242 16.196314 33 H 2.149183 3.226976 2.128954 7.345730 14.520888 34 H 5.902449 4.280905 4.497681 4.101867 11.203516 35 H 7.464384 6.980977 6.605617 5.585754 11.055463 36 H 6.046559 4.896465 4.044340 2.566719 9.704550 37 H 10.040475 8.017352 8.055466 3.346268 7.734421 38 H 11.857255 9.960686 9.809660 4.102906 5.626907 39 H 13.960182 12.182592 11.890666 5.843230 3.488303 40 H 12.521769 11.278958 10.552428 4.848543 3.489129 41 H 10.100680 8.806567 8.111338 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954266 12.123388 43 H 4.151324 2.778069 2.083239 5.079058 12.379972 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070896 3.611981 1.516217 0.000000 15 C 4.720516 4.144228 2.695928 1.567984 0.000000 16 C 5.116280 5.057336 3.898180 2.589653 1.478400 17 C 5.834429 5.739493 4.984158 3.819870 2.449525 18 C 6.397228 5.871708 5.300961 4.368273 2.816590 19 C 5.874430 4.961614 4.502956 3.884549 2.437620 20 C 4.942447 3.921779 3.176037 2.672440 1.468761 21 C 5.500304 4.800127 2.594259 1.467374 1.580378 22 C 6.623022 6.177009 3.871083 2.617121 2.687373 23 C 8.502915 8.397735 6.064535 4.789396 4.902351 24 C 8.808775 8.382800 6.024599 4.833291 4.740812 25 C 10.211181 9.655211 7.301359 6.185116 5.972723 26 C 11.292238 10.882433 8.499360 7.339256 7.181436 27 C 12.584900 12.072727 9.697271 8.585149 8.355005 28 C 12.902936 12.175662 9.859258 8.844173 8.507640 29 C 11.977600 11.100283 8.855109 7.920849 7.522653 30 C 10.613671 9.797235 7.528461 6.552869 6.197507 31 C 14.299398 13.510974 11.215711 10.236607 9.863032 32 H 1.080589 3.137188 4.464567 4.892117 5.500404 33 H 3.150956 1.079889 2.879946 4.054624 4.431496 34 H 5.195487 5.483840 4.174844 2.766731 2.218505 35 H 7.453132 6.918802 6.345327 5.377941 3.813677 36 H 5.973243 4.902679 2.750856 2.174934 2.208852 37 H 9.268185 9.315237 7.001966 5.728550 5.882071 38 H 11.217606 11.003682 8.618568 7.404150 7.350111 39 H 13.432603 13.013964 10.621300 9.482141 9.287251 40 H 12.407926 11.373742 9.223763 8.393310 7.924252 41 H 9.942472 8.981394 6.797561 5.919194 5.502500 42 H 4.148706 2.668296 1.085134 2.174779 2.907748 43 H 3.892969 3.180759 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446141 0.000000 19 C 2.772565 2.378439 1.349006 0.000000 20 C 2.436824 2.723940 2.345387 1.333446 0.000000 21 C 2.638997 3.742990 4.083557 3.662189 2.647697 22 C 3.118521 4.179439 4.711538 4.633936 3.879997 23 C 4.785100 5.670590 6.419862 6.697461 6.157717 24 C 4.861998 5.630192 6.080583 6.236730 5.774410 25 C 6.107236 6.701657 6.966505 7.141311 6.828256 26 C 7.154969 7.721458 8.096264 8.395789 8.118194 27 C 8.359945 8.825161 9.067444 9.361542 9.174516 28 C 8.658039 9.038356 9.058745 9.245208 9.130472 29 C 7.822457 8.191421 8.070392 8.128036 8.011312 30 C 6.521053 6.991078 6.966556 7.000650 6.782316 31 C 10.017509 10.326131 10.263194 10.451480 10.406040 32 H 5.663719 6.312876 7.000941 6.629900 5.798580 33 H 5.513549 6.102979 5.986147 4.899014 3.914096 34 H 1.081342 2.108004 3.394890 3.853740 3.427200 35 H 3.307615 2.181855 1.088657 2.160202 3.324110 36 H 3.477844 4.397163 4.403679 3.725826 2.718625 37 H 5.620930 6.456256 7.292670 7.671443 7.171160 38 H 7.190085 7.817176 8.373486 8.753984 8.426256 39 H 9.207055 9.664471 9.977466 10.338881 10.161273 40 H 8.326516 8.617390 8.319712 8.282296 8.231980 41 H 5.995468 6.454892 6.287465 6.172003 5.937177 42 H 4.304651 5.236401 5.258221 4.251640 2.951454 43 H 4.680550 5.870346 6.284349 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447337 6.306966 5.211372 4.269111 2.794650 29 C 6.478526 5.512634 4.953627 3.762258 2.420057 30 C 5.120030 4.128586 3.772886 2.484439 1.398628 31 C 8.822947 7.722898 6.621440 5.702782 4.228332 32 H 6.331521 7.342505 9.050891 9.478834 10.911696 33 H 5.010691 6.458487 8.786999 8.609266 9.786040 34 H 2.952388 3.073170 4.322039 4.697053 6.031771 35 H 4.930169 5.374193 6.847935 6.425662 7.132371 36 H 1.084756 2.125568 4.475303 3.907857 4.939757 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228584 6.869501 5.064282 4.650165 3.402000 40 H 6.932063 6.144216 5.894671 4.629253 3.402384 41 H 4.457882 3.726132 4.039134 2.673899 2.143534 42 H 2.759947 4.148505 6.475225 6.207032 7.351427 43 H 3.058079 4.073732 6.035759 6.087746 7.361569 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397462 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433683 2.452539 3.717616 32 H 11.926156 13.247698 13.643731 12.776351 11.401927 33 H 11.074118 12.194466 12.175067 11.023367 9.775622 34 H 6.937153 8.214126 8.682705 7.986801 6.666653 35 H 8.197531 9.055932 8.980096 8.023885 7.046032 36 H 6.270654 7.329707 7.304783 6.205596 4.916444 37 H 2.911666 4.247242 5.289120 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631894 9.740241 9.747607 8.640808 7.374787 43 H 8.487639 9.693503 9.917337 8.980505 7.666629 31 32 33 34 35 31 C 0.000000 32 H 15.054406 0.000000 33 H 13.461860 4.166399 0.000000 34 H 10.072995 5.610095 6.085660 0.000000 35 H 10.098889 8.023011 6.978777 4.187789 0.000000 36 H 8.618853 6.900893 4.882269 3.961431 5.184873 37 H 6.628396 9.737022 9.759628 5.032263 7.665588 38 H 4.579111 11.772883 11.295700 6.812648 8.525465 39 H 2.673605 14.052533 13.176727 8.981632 9.940906 40 H 2.673769 13.255214 11.196411 8.610074 8.217718 41 H 4.593547 10.782946 8.885396 6.287680 6.416809 42 H 11.050142 5.198662 2.576492 4.789630 6.248936 43 H 11.272779 4.796774 3.545925 4.768901 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634012 2.243057 0.000000 39 H 8.333278 4.693602 2.450813 0.000000 40 H 6.514206 6.336645 4.950915 4.297953 0.000000 41 H 4.097743 4.789948 4.289929 4.949505 2.475368 42 H 2.495266 7.476719 8.882231 10.717157 8.887325 43 H 3.194468 6.906367 8.551371 10.578051 9.394735 41 42 43 41 H 0.000000 42 H 6.536325 0.000000 43 H 7.010328 1.774698 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): 0.3202118 0.0637647 0.0616382 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 2859.4096761498 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000002 -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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1676 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2855 1783. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000001016 -0.000000016 -0.000000514 2 9 0.000000672 0.000001953 -0.000000443 3 9 0.000001191 -0.000000168 0.000000705 4 8 -0.000000436 -0.000000022 -0.000000187 5 1 -0.000000400 0.000000068 -0.000000243 6 7 0.000000894 -0.000000078 0.000000422 7 7 0.000000120 0.000000041 0.000000113 8 7 0.000000374 -0.000000522 0.000000265 9 7 -0.000000350 -0.000000238 0.000000092 10 7 -0.000000613 -0.000000648 -0.000000278 11 6 0.000000308 -0.000000009 0.000000243 12 6 0.000000899 -0.000000462 0.000000736 13 6 0.000000305 -0.000000681 0.000000289 14 6 0.000000072 -0.000000270 0.000000032 15 6 0.000000572 0.000000495 0.000000099 16 6 0.000000354 0.000000835 -0.000000177 17 6 0.000000587 0.000001240 -0.000000224 18 6 0.000001480 0.000001425 0.000000065 19 6 0.000001738 0.000000452 0.000000503 20 6 0.000001008 0.000000569 0.000000265 21 6 0.000000129 -0.000000174 0.000000106 22 6 -0.000000373 -0.000000163 -0.000000004 23 6 -0.000001145 0.000000100 -0.000000560 24 6 -0.000000678 -0.000000120 -0.000000396 25 6 -0.000000706 -0.000000240 -0.000000267 26 6 -0.000001165 -0.000000111 -0.000000495 27 6 -0.000001122 -0.000000161 -0.000000453 28 6 -0.000000691 -0.000000390 -0.000000150 29 6 -0.000000287 -0.000000555 0.000000121 30 6 -0.000000248 -0.000000410 0.000000053 31 6 -0.000000694 -0.000000437 0.000000040 32 1 0.000000181 0.000000315 -0.000000068 33 1 0.000001256 -0.000000652 0.000000826 34 1 -0.000000111 0.000000906 -0.000000422 35 1 0.000001434 0.000001612 0.000000136 36 1 0.000000378 -0.000000532 0.000000431 37 1 -0.000001560 0.000000181 -0.000000825 38 1 -0.000001525 0.000000006 -0.000000736 39 1 -0.000001498 -0.000000140 -0.000000651 40 1 0.000000116 -0.000000639 0.000000321 41 1 0.000000087 -0.000000492 0.000000230 42 1 0.000000598 -0.000000851 0.000000637 43 1 -0.000000136 -0.000001020 0.000000363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001953 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000380 RMS 0.000000063 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 106 109 111 116 117 118 124 160 204 DE= 3.09D-11 DEPred=-6.29D-12 R=-4.92D+00 Trust test=-4.92D+00 RLast= 7.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00031 0.00199 0.00221 0.00333 0.00725 Eigenvalues --- 0.01054 0.01326 0.01471 0.01657 0.01820 Eigenvalues --- 0.01884 0.01905 0.01967 0.02008 0.02037 Eigenvalues --- 0.02118 0.02153 0.02170 0.02189 0.02204 Eigenvalues --- 0.02224 0.02233 0.02291 0.02297 0.02430 Eigenvalues --- 0.02450 0.02540 0.02583 0.02710 0.02799 Eigenvalues --- 0.02857 0.03397 0.03626 0.03974 0.05543 Eigenvalues --- 0.05630 0.05763 0.06447 0.06772 0.07125 Eigenvalues --- 0.07412 0.07955 0.09142 0.09811 0.12476 Eigenvalues --- 0.12937 0.14052 0.15122 0.15753 0.15859 Eigenvalues --- 0.15923 0.15944 0.16002 0.16013 0.16114 Eigenvalues --- 0.16463 0.17392 0.19464 0.20538 0.21034 Eigenvalues --- 0.22008 0.22191 0.22641 0.22905 0.23714 Eigenvalues --- 0.24059 0.24274 0.24321 0.24442 0.24991 Eigenvalues --- 0.25144 0.25586 0.25792 0.26350 0.28177 Eigenvalues --- 0.28764 0.29710 0.30260 0.31532 0.31907 Eigenvalues --- 0.33047 0.33752 0.34391 0.34966 0.35033 Eigenvalues --- 0.35120 0.35321 0.35396 0.35429 0.35481 Eigenvalues --- 0.35518 0.35549 0.35659 0.35760 0.35955 Eigenvalues --- 0.36007 0.36156 0.36387 0.40583 0.41593 Eigenvalues --- 0.42769 0.43025 0.44946 0.46141 0.46759 Eigenvalues --- 0.47039 0.47253 0.48303 0.49260 0.50085 Eigenvalues --- 0.50886 0.51189 0.51798 0.52924 0.53744 Eigenvalues --- 0.55591 0.56553 0.57259 0.60444 0.61505 Eigenvalues --- 0.64676 0.66840 1.36284 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-8.28217739D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.19610 0.80390 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001977 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 -0.00000 0.00000 0.00000 3.29531 R2 3.24083 -0.00000 0.00000 -0.00000 0.00000 3.24083 R3 2.54101 -0.00000 -0.00000 -0.00000 -0.00000 2.54101 R4 2.55794 -0.00000 0.00000 -0.00000 0.00000 2.55794 R5 1.85483 0.00000 0.00000 -0.00000 0.00000 1.85483 R6 2.60610 0.00000 0.00000 -0.00000 -0.00000 2.60610 R7 2.55824 0.00000 -0.00000 0.00000 -0.00000 2.55824 R8 2.49689 0.00000 -0.00000 0.00000 -0.00000 2.49689 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 0.00000 -0.00000 0.00000 2.49263 R11 2.53144 -0.00000 -0.00000 0.00000 0.00000 2.53144 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 0.00000 -0.00000 0.00000 -0.00000 2.45495 R14 2.60338 -0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R18 2.86524 0.00000 0.00000 -0.00000 0.00000 2.86524 R19 2.05061 0.00000 0.00000 -0.00000 0.00000 2.05061 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96306 0.00000 -0.00000 0.00000 0.00000 2.96306 R22 2.77293 0.00000 0.00000 0.00000 0.00000 2.77293 R23 2.79377 0.00000 -0.00000 0.00000 0.00000 2.79377 R24 2.77556 -0.00000 -0.00000 0.00000 0.00000 2.77556 R25 2.98648 -0.00000 -0.00000 -0.00000 -0.00000 2.98648 R26 2.54024 0.00000 -0.00000 0.00000 0.00000 2.54024 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73281 0.00000 0.00000 -0.00000 0.00000 2.73281 R29 2.54925 -0.00000 -0.00000 -0.00000 -0.00000 2.54925 R30 2.05726 0.00000 0.00000 -0.00000 0.00000 2.05726 R31 2.51985 -0.00000 -0.00000 -0.00000 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D55 -2.52081 0.00000 0.00000 -0.00000 0.00000 -2.52081 D56 0.49078 0.00000 0.00000 -0.00000 -0.00000 0.49078 D57 1.19138 0.00000 0.00000 -0.00000 -0.00000 1.19138 D58 -2.08021 0.00000 0.00000 -0.00000 -0.00000 -2.08021 D59 -0.21488 0.00000 0.00000 -0.00000 0.00000 -0.21488 D60 -2.56671 0.00000 0.00000 -0.00000 0.00000 -2.56671 D61 2.31336 0.00000 -0.00000 0.00000 0.00000 2.31336 D62 -0.03848 0.00000 0.00000 -0.00000 0.00000 -0.03848 D63 3.13313 0.00000 0.00000 -0.00000 0.00000 3.13313 D64 -0.20400 0.00000 0.00000 -0.00000 -0.00000 -0.20400 D65 -0.02304 0.00000 -0.00000 0.00000 -0.00000 -0.02304 D66 2.92301 0.00000 -0.00000 0.00000 -0.00000 2.92301 D67 -2.84901 -0.00000 -0.00000 0.00000 -0.00000 -2.84901 D68 0.46869 0.00000 -0.00000 0.00000 -0.00000 0.46869 D69 0.48420 -0.00000 -0.00000 -0.00000 -0.00000 0.48420 D70 -2.48129 -0.00000 0.00000 0.00000 0.00000 -2.48129 D71 -0.25702 -0.00000 0.00000 0.00000 0.00000 -0.25702 D72 2.69608 -0.00000 -0.00000 -0.00000 -0.00000 2.69608 D73 2.76701 0.00000 -0.00000 0.00000 -0.00000 2.76701 D74 -0.24008 -0.00000 -0.00000 0.00000 -0.00000 -0.24008 D75 -0.09113 0.00000 0.00002 -0.00001 0.00001 -0.09112 D76 3.02336 0.00000 0.00002 -0.00001 0.00000 3.02337 D77 1.24785 0.00000 0.00002 -0.00001 0.00001 1.24786 D78 -1.92084 0.00000 0.00001 -0.00001 0.00000 -1.92084 D79 -2.68773 0.00000 0.00001 -0.00001 0.00000 -2.68773 D80 0.42676 0.00000 0.00001 -0.00001 0.00000 0.42676 D81 0.00534 -0.00000 -0.00000 0.00000 0.00000 0.00534 D82 -3.13558 -0.00000 -0.00000 0.00000 -0.00000 -3.13558 D83 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D84 -0.00094 -0.00000 0.00000 0.00000 0.00000 -0.00094 D85 3.14124 0.00000 0.00002 0.00001 0.00003 3.14126 D86 -0.00037 0.00000 0.00002 0.00001 0.00003 -0.00034 D87 -0.00106 0.00000 0.00003 0.00001 0.00003 -0.00103 D88 3.14052 0.00000 0.00003 0.00000 0.00003 3.14055 D89 -3.14150 0.00000 0.00000 -0.00000 0.00000 -3.14150 D90 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00025 D91 0.00010 -0.00000 0.00000 -0.00000 0.00000 0.00010 D92 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D93 -3.14144 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D94 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D95 0.00014 -0.00000 -0.00000 0.00000 -0.00000 0.00014 D96 -3.14151 0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00023 0.00000 -0.00000 0.00000 -0.00000 -0.00023 D98 3.14149 0.00000 -0.00000 0.00000 0.00000 3.14149 D99 3.14121 0.00000 -0.00000 -0.00000 -0.00000 3.14120 D100 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D101 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 0.00000 -0.00000 -3.14127 D103 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D104 0.00019 -0.00000 -0.00000 0.00000 -0.00000 0.00019 D105 0.00013 -0.00000 0.00000 -0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D108 -0.00022 -0.00000 0.00000 -0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.602066D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733005 5.276208 7.319071 2 9 0 -1.124208 7.878448 3.771816 3 9 0 3.834168 9.718467 3.960923 4 8 0 3.139131 5.677423 4.877603 5 1 0 3.376309 5.429707 3.957932 6 7 0 5.318603 7.406519 0.969539 7 7 0 4.495075 6.001970 2.519032 8 7 0 4.997051 7.113089 3.110123 9 7 0 2.016971 7.547537 8.471806 10 7 0 -0.448162 9.374187 15.437706 11 6 0 4.708238 6.228164 1.237128 12 6 0 5.478258 7.936416 2.169353 13 6 0 4.934064 7.260074 4.554955 14 6 0 3.530430 6.987298 5.059257 15 6 0 2.380820 8.044520 4.920502 16 6 0 1.044595 7.520285 4.566460 17 6 0 0.090869 8.347853 4.105466 18 6 0 0.283484 9.778383 4.193813 19 6 0 1.558957 10.217542 4.182598 20 6 0 2.589616 9.395878 4.384316 21 6 0 3.039596 7.615146 6.291358 22 6 0 2.290493 6.927905 7.363243 23 6 0 1.090017 5.482127 8.895552 24 6 0 1.333205 6.743665 9.357344 25 6 0 0.942605 7.293538 10.668628 26 6 0 0.246686 6.522413 11.606438 27 6 0 -0.113138 7.052102 12.832608 28 6 0 0.221088 8.374178 13.142834 29 6 0 0.916026 9.154789 12.215146 30 6 0 1.270722 8.614342 10.991083 31 6 0 -0.149300 8.927530 14.412503 32 1 0 4.413377 5.519018 0.476969 33 1 0 5.925095 8.892303 2.399085 34 1 0 0.837681 6.466702 4.694723 35 1 0 -0.579308 10.398618 4.430608 36 1 0 3.646657 8.420303 6.691228 37 1 0 0.580432 4.667282 9.387226 38 1 0 -0.020167 5.496149 11.383113 39 1 0 -0.652042 6.446636 13.551936 40 1 0 1.174892 10.179374 12.455863 41 1 0 1.808960 9.212631 10.267071 42 1 0 5.278744 8.256687 4.810834 43 1 0 5.595405 6.522588 5.016210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245792 0.000000 3 F 5.951950 5.292157 0.000000 4 O 2.845862 4.923752 4.201596 0.000000 5 H 3.744498 5.126951 4.313132 0.981535 0.000000 6 N 7.596795 7.041682 4.061653 4.797169 4.075632 7 N 5.585351 6.055327 4.040817 2.739849 1.910381 8 N 5.634126 6.204307 2.977273 2.938875 2.485832 9 N 2.562884 5.662721 5.325712 4.204149 5.167984 10 N 9.352174 11.780800 12.254527 11.749490 12.726772 11 C 6.837270 6.570046 4.512790 4.002308 3.132785 12 C 6.900958 6.794395 3.014707 4.231924 3.728377 13 C 4.671493 6.139898 2.757959 2.414678 2.476546 14 C 3.356386 4.910938 2.959372 1.379088 1.913834 15 C 3.719725 3.692192 2.415597 2.485965 2.958848 16 C 3.617549 2.337401 3.602832 2.807139 3.190253 17 C 4.739079 1.344647 3.988955 4.125444 4.396755 18 C 5.669032 2.401965 3.558818 5.043824 5.341553 19 C 5.855300 3.583222 2.339830 4.857228 5.126072 20 C 5.130132 4.058354 1.353601 3.791069 4.065858 21 C 2.869496 4.873878 3.238246 2.400704 3.214716 22 C 1.743802 5.045994 4.663256 2.909003 3.875531 23 C 1.714972 6.074357 7.058860 4.514524 5.441504 24 C 2.543193 6.206829 6.650235 4.946344 5.920676 25 C 3.989221 7.223562 7.696410 6.400979 7.377684 26 C 4.705708 8.068425 9.029878 7.372752 8.335958 27 C 6.079567 9.154401 10.069634 8.703396 9.673070 28 C 6.767535 9.480061 9.958361 9.170688 10.148289 29 C 6.299396 8.779602 8.772997 8.418658 9.386736 30 C 4.984026 7.641664 7.563960 7.034990 8.002537 31 C 8.197073 10.736631 11.212900 10.596759 11.574228 32 H 7.352394 6.862053 5.487148 4.584143 3.633261 33 H 7.406485 7.252928 2.737491 4.923423 4.573389 34 H 3.017628 2.587236 4.482340 2.439893 2.839516 35 H 6.318947 2.661237 4.490209 6.026298 6.368705 36 H 3.733844 5.619406 3.029019 3.327192 4.060500 37 H 2.444684 6.689560 8.096051 5.282426 6.154304 38 H 4.431526 8.051466 9.368713 7.234341 8.165401 39 H 6.775467 9.895644 11.082350 9.497828 10.454983 40 H 7.123143 9.273230 8.913372 9.030826 9.981002 41 H 4.918526 7.250645 6.642653 6.581293 7.521458 42 H 5.267521 6.497724 2.223949 3.351866 3.512623 43 H 4.666345 6.967071 3.798582 2.601307 2.690489 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197845 6.630634 6.149575 0.000000 10 N 15.698890 14.237261 13.665000 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830979 15.431861 12 C 1.321300 2.197955 1.339581 7.200878 14.602700 13 C 3.608950 2.433212 1.453655 4.892217 12.323640 14 C 4.483202 2.890356 2.442524 3.774906 11.368317 15 C 4.964646 3.795938 3.315072 3.604322 10.971907 16 C 5.587300 4.289879 4.231860 4.024672 11.128759 17 C 6.168415 5.236122 5.156159 4.838935 11.391382 18 C 6.432270 5.899466 5.522309 5.126682 11.274919 19 C 5.688632 5.399935 4.754822 5.073067 11.463735 20 C 4.802668 4.316095 3.553933 4.522373 11.463245 21 C 5.793026 4.353299 3.768813 2.409291 9.945570 22 C 7.090696 5.402215 5.044679 1.299104 8.870258 23 C 9.187268 7.247391 7.169110 2.303199 7.766203 24 C 9.310104 7.570340 7.251760 1.377652 6.860300 25 C 10.641167 8.983547 8.579167 2.458619 5.385856 26 C 11.817343 10.044931 9.752038 3.743088 4.826390 27 C 13.052272 11.344967 10.983828 4.878465 3.505831 28 C 13.232918 11.694423 11.182821 5.072183 2.591206 29 C 12.202573 10.805762 10.184535 4.219944 3.506286 30 C 10.875454 9.433800 8.845836 2.835792 4.827462 31 C 14.591940 13.099000 12.550735 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589241 16.196312 33 H 2.149183 3.226976 2.128954 7.345731 14.520890 34 H 5.902449 4.280905 4.497681 4.101863 11.203506 35 H 7.464382 6.980975 6.605616 5.585750 11.055444 36 H 6.046559 4.896465 4.044340 2.566721 9.704552 37 H 10.040474 8.017351 8.055465 3.346268 7.734421 38 H 11.857255 9.960683 9.809656 4.102906 5.626907 39 H 13.960182 12.182591 11.890663 5.843230 3.488303 40 H 12.521769 11.278960 10.552434 4.848543 3.489129 41 H 10.100679 8.806570 8.111345 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954267 12.123393 43 H 4.151324 2.778069 2.083239 5.079061 12.379980 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481926 2.538638 0.000000 14 C 4.070895 3.611981 1.516217 0.000000 15 C 4.720515 4.144228 2.695928 1.567984 0.000000 16 C 5.116279 5.057336 3.898180 2.589653 1.478400 17 C 5.834427 5.739492 4.984158 3.819870 2.449525 18 C 6.397225 5.871708 5.300961 4.368273 2.816590 19 C 5.874428 4.961614 4.502956 3.884549 2.437619 20 C 4.942445 3.921778 3.176037 2.672440 1.468761 21 C 5.500303 4.800127 2.594259 1.467374 1.580378 22 C 6.623022 6.177009 3.871084 2.617121 2.687373 23 C 8.502914 8.397735 6.064534 4.789396 4.902352 24 C 8.808774 8.382800 6.024600 4.833291 4.740811 25 C 10.211181 9.655212 7.301360 6.185116 5.972721 26 C 11.292237 10.882432 8.499357 7.339256 7.181440 27 C 12.584900 12.072727 9.697270 8.585148 8.355007 28 C 12.902935 12.175663 9.859262 8.844173 8.507636 29 C 11.977599 11.100286 8.855117 7.920850 7.522642 30 C 10.613670 9.797237 7.528470 6.552870 6.197497 31 C 14.299398 13.510975 11.215715 10.236607 9.863027 32 H 1.080589 3.137188 4.464567 4.892116 5.500402 33 H 3.150956 1.079889 2.879946 4.054624 4.431496 34 H 5.195486 5.483841 4.174844 2.766731 2.218505 35 H 7.453130 6.918801 6.345327 5.377941 3.813677 36 H 5.973243 4.902679 2.750856 2.174935 2.208852 37 H 9.268184 9.315236 7.001966 5.728549 5.882071 38 H 11.217606 11.003679 8.618560 7.404149 7.350121 39 H 13.432603 13.013962 10.621296 9.482140 9.287257 40 H 12.407925 11.373746 9.223775 8.393312 7.924237 41 H 9.942471 8.981398 6.797575 5.919197 5.502482 42 H 4.148706 2.668296 1.085134 2.174779 2.907748 43 H 3.892970 3.180759 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446141 0.000000 19 C 2.772565 2.378439 1.349006 0.000000 20 C 2.436825 2.723940 2.345387 1.333446 0.000000 21 C 2.638996 3.742990 4.083557 3.662189 2.647697 22 C 3.118521 4.179439 4.711538 4.633936 3.879997 23 C 4.785101 5.670591 6.419864 6.697462 6.157718 24 C 4.861996 5.630190 6.080582 6.236729 5.774410 25 C 6.107231 6.701651 6.966500 7.141308 6.828255 26 C 7.154978 7.721470 8.096277 8.395799 8.118200 27 C 8.359949 8.825168 9.067452 9.361548 9.174519 28 C 8.658031 9.038345 9.058734 9.245200 9.130468 29 C 7.822437 8.191393 8.070362 8.128015 8.011300 30 C 6.521033 6.991050 6.966527 7.000628 6.782304 31 C 10.017499 10.326118 10.263180 10.451470 10.406034 32 H 5.663717 6.312873 7.000938 6.629897 5.798578 33 H 5.513549 6.102979 5.986147 4.899014 3.914097 34 H 1.081343 2.108004 3.394890 3.853740 3.427200 35 H 3.307615 2.181855 1.088657 2.160202 3.324110 36 H 3.477844 4.397162 4.403679 3.725826 2.718626 37 H 5.620931 6.456258 7.292672 7.671444 7.171161 38 H 7.190105 7.817205 8.373516 8.754005 8.426269 39 H 9.207067 9.664488 9.977485 10.338895 10.161281 40 H 8.326488 8.617349 8.319667 8.282263 8.231961 41 H 5.995436 6.454847 6.287416 6.171966 5.937155 42 H 4.304651 5.236401 5.258221 4.251640 2.951455 43 H 4.680550 5.870346 6.284349 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447338 6.306966 5.211373 4.269112 2.794650 29 C 6.478526 5.512634 4.953627 3.762258 2.420058 30 C 5.120031 4.128586 3.772886 2.484439 1.398628 31 C 8.822948 7.722898 6.621440 5.702782 4.228332 32 H 6.331520 7.342504 9.050890 9.478833 10.911695 33 H 5.010691 6.458487 8.786999 8.609266 9.786041 34 H 2.952388 3.073169 4.322039 4.697050 6.031766 35 H 4.930169 5.374193 6.847938 6.425660 7.132365 36 H 1.084756 2.125568 4.475302 3.907858 4.939758 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228584 6.869501 5.064283 4.650165 3.402000 40 H 6.932063 6.144216 5.894671 4.629253 3.402384 41 H 4.457882 3.726132 4.039134 2.673899 2.143534 42 H 2.759947 4.148505 6.475224 6.207033 7.351429 43 H 3.058079 4.073732 6.035758 6.087748 7.361572 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433683 2.452539 3.717616 32 H 11.926156 13.247698 13.643730 12.776348 11.401925 33 H 11.074117 12.194466 12.175069 11.023371 9.775626 34 H 6.937159 8.214129 8.682697 7.986782 6.666635 35 H 8.197546 9.055942 8.980082 8.023849 7.045997 36 H 6.270653 7.329706 7.304785 6.205601 4.916449 37 H 2.911666 4.247242 5.289121 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631891 9.740239 9.747610 8.640817 7.374796 43 H 8.487633 9.693500 9.917343 8.980521 7.666644 31 32 33 34 35 31 C 0.000000 32 H 15.054404 0.000000 33 H 13.461862 4.166399 0.000000 34 H 10.072986 5.610094 6.085661 0.000000 35 H 10.098873 8.023008 6.978777 4.187789 0.000000 36 H 8.618855 6.900893 4.882269 3.961430 5.184873 37 H 6.628396 9.737022 9.759628 5.032263 7.665590 38 H 4.579111 11.772884 11.295697 6.812667 8.525501 39 H 2.673605 14.052533 13.176725 8.981642 9.940929 40 H 2.673769 13.255210 11.196417 8.610048 8.217663 41 H 4.593547 10.782943 8.885402 6.287651 6.416750 42 H 11.050146 5.198662 2.576492 4.789631 6.248936 43 H 11.272787 4.796775 3.545925 4.768901 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634008 2.243057 0.000000 39 H 8.333276 4.693602 2.450813 0.000000 40 H 6.514213 6.336645 4.950915 4.297953 0.000000 41 H 4.097752 4.789948 4.289929 4.949505 2.475368 42 H 2.495267 7.476718 8.882222 10.717152 8.887338 43 H 3.194468 6.906367 8.551356 10.578043 9.394757 41 42 43 41 H 0.000000 42 H 6.536340 0.000000 43 H 7.010352 1.774698 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): 0.3202120 0.0637648 0.0616382 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 2859.4098525894 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000017 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2280. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 3323 3216. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2280. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1843 675. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000000954 0.000000203 -0.000000510 2 9 0.000000564 0.000001899 -0.000000492 3 9 0.000001378 -0.000000075 0.000000666 4 8 -0.000000442 0.000000021 -0.000000168 5 1 -0.000000389 0.000000076 -0.000000236 6 7 0.000000844 -0.000000195 0.000000600 7 7 0.000000023 -0.000000238 0.000000036 8 7 0.000000431 -0.000000352 0.000000421 9 7 -0.000000211 -0.000000231 -0.000000168 10 7 -0.000000636 -0.000000568 -0.000000062 11 6 0.000000434 0.000000151 0.000000071 12 6 0.000000910 -0.000000392 0.000000416 13 6 0.000000225 -0.000000688 0.000000465 14 6 0.000000029 -0.000000178 0.000000148 15 6 0.000000385 0.000000217 0.000000122 16 6 0.000000353 0.000000924 -0.000000205 17 6 0.000000924 0.000001407 -0.000000141 18 6 0.000001222 0.000001167 0.000000136 19 6 0.000001418 0.000000927 0.000000354 20 6 0.000001197 0.000000154 0.000000470 21 6 0.000000069 -0.000000278 0.000000180 22 6 -0.000000290 -0.000000135 -0.000000187 23 6 -0.000001184 -0.000000011 -0.000000585 24 6 -0.000000778 -0.000000144 -0.000000211 25 6 -0.000000736 -0.000000215 -0.000000229 26 6 -0.000001245 -0.000000109 -0.000000504 27 6 -0.000001212 -0.000000173 -0.000000499 28 6 -0.000000671 -0.000000395 -0.000000156 29 6 -0.000000167 -0.000000552 0.000000140 30 6 -0.000000197 -0.000000398 0.000000093 31 6 -0.000000661 -0.000000523 -0.000000167 32 1 0.000000209 0.000000316 -0.000000004 33 1 0.000001233 -0.000000663 0.000000862 34 1 -0.000000086 0.000001015 -0.000000427 35 1 0.000001555 0.000001574 0.000000079 36 1 0.000000357 -0.000000567 0.000000373 37 1 -0.000001583 0.000000152 -0.000000791 38 1 -0.000001624 0.000000048 -0.000000780 39 1 -0.000001584 -0.000000110 -0.000000701 40 1 0.000000221 -0.000000683 0.000000360 41 1 0.000000178 -0.000000513 0.000000276 42 1 0.000000608 -0.000000846 0.000000617 43 1 -0.000000117 -0.000001021 0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001899 RMS 0.000000658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000420 RMS 0.000000087 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 106 109 111 116 117 118 124 160 205 DE= 3.91D-11 DEPred=-2.60D-11 R=-1.50D+00 Trust test=-1.50D+00 RLast= 6.17D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00007 0.00125 0.00218 0.00375 0.00732 Eigenvalues --- 0.00973 0.01219 0.01455 0.01674 0.01765 Eigenvalues --- 0.01825 0.01884 0.01906 0.01952 0.02038 Eigenvalues --- 0.02105 0.02145 0.02149 0.02170 0.02190 Eigenvalues --- 0.02214 0.02232 0.02242 0.02292 0.02422 Eigenvalues --- 0.02434 0.02493 0.02573 0.02616 0.02781 Eigenvalues --- 0.02941 0.03247 0.03572 0.03776 0.04774 Eigenvalues --- 0.05576 0.05617 0.06014 0.06743 0.06976 Eigenvalues --- 0.07236 0.07924 0.09088 0.09557 0.12426 Eigenvalues --- 0.12778 0.13169 0.14872 0.15472 0.15778 Eigenvalues --- 0.15853 0.15945 0.15976 0.16002 0.16017 Eigenvalues --- 0.16295 0.17263 0.18357 0.19347 0.20311 Eigenvalues --- 0.21963 0.22190 0.22313 0.22683 0.23035 Eigenvalues --- 0.23727 0.23965 0.24220 0.24327 0.24554 Eigenvalues --- 0.24996 0.25094 0.25585 0.25744 0.27797 Eigenvalues --- 0.28674 0.29185 0.29914 0.31254 0.31793 Eigenvalues --- 0.32654 0.33167 0.34217 0.34891 0.35005 Eigenvalues --- 0.35078 0.35249 0.35311 0.35399 0.35476 Eigenvalues --- 0.35483 0.35548 0.35595 0.35747 0.35909 Eigenvalues --- 0.36006 0.36177 0.36305 0.40305 0.41543 Eigenvalues --- 0.42622 0.42768 0.43787 0.44863 0.46141 Eigenvalues --- 0.46888 0.47088 0.47671 0.48368 0.49434 Eigenvalues --- 0.50638 0.50962 0.51461 0.52776 0.53579 Eigenvalues --- 0.54893 0.56233 0.57021 0.59663 0.60852 Eigenvalues --- 0.64651 0.66270 1.20982 Eigenvalue 1 is 7.17D-05 Eigenvector: D57 D75 D76 D79 D53 1 -0.23597 -0.22490 -0.21257 -0.21116 -0.20393 D80 D23 D24 D77 D55 1 -0.19882 0.18862 0.18803 -0.18128 -0.17726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-2.19911118D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40825 0.59175 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002383 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 -0.00000 0.00000 -0.00000 3.29531 R2 3.24083 0.00000 -0.00000 -0.00000 -0.00000 3.24083 R3 2.54101 0.00000 0.00000 0.00000 0.00000 2.54102 R4 2.55794 0.00000 -0.00000 -0.00000 -0.00000 2.55794 R5 1.85483 0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60610 -0.00000 0.00000 -0.00000 -0.00000 2.60610 R7 2.55824 -0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49689 -0.00000 0.00000 0.00000 0.00000 2.49690 R9 2.56053 0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 0.00000 -0.00000 -0.00000 -0.00000 2.49263 R11 2.53144 0.00000 -0.00000 -0.00000 -0.00000 2.53144 R12 2.74701 0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60338 0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 0.00000 0.00000 2.04069 R18 2.86524 0.00000 -0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 0.00000 -0.00000 0.00000 0.00000 2.05061 R20 2.06492 -0.00000 -0.00000 0.00000 0.00000 2.06492 R21 2.96306 -0.00000 -0.00000 0.00000 0.00000 2.96306 R22 2.77293 -0.00000 -0.00000 0.00000 0.00000 2.77293 R23 2.79377 -0.00000 -0.00000 0.00000 0.00000 2.79377 R24 2.77556 -0.00000 -0.00000 0.00000 0.00000 2.77556 R25 2.98648 0.00000 0.00000 -0.00000 -0.00000 2.98648 R26 2.54024 -0.00000 -0.00000 -0.00000 -0.00000 2.54024 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73281 -0.00000 -0.00000 0.00000 0.00000 2.73281 R29 2.54925 0.00000 0.00000 -0.00000 0.00000 2.54925 R30 2.05726 -0.00000 -0.00000 0.00000 0.00000 2.05726 R31 2.51985 0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.04230 D55 -2.52081 -0.00000 -0.00000 0.00000 0.00000 -2.52081 D56 0.49078 -0.00000 0.00000 0.00000 0.00000 0.49078 D57 1.19138 -0.00000 0.00000 0.00000 0.00000 1.19138 D58 -2.08021 -0.00000 0.00000 0.00000 0.00000 -2.08021 D59 -0.21488 -0.00000 -0.00000 -0.00000 -0.00000 -0.21488 D60 -2.56671 -0.00000 -0.00000 0.00000 -0.00000 -2.56671 D61 2.31336 -0.00000 -0.00000 0.00000 0.00000 2.31336 D62 -0.03848 -0.00000 -0.00000 0.00000 0.00000 -0.03848 D63 3.13313 -0.00000 -0.00000 0.00000 0.00000 3.13313 D64 -0.20400 -0.00000 0.00000 0.00000 0.00000 -0.20400 D65 -0.02304 -0.00000 0.00000 -0.00000 -0.00000 -0.02304 D66 2.92301 -0.00000 0.00000 -0.00000 0.00000 2.92301 D67 -2.84901 -0.00000 0.00000 0.00000 0.00000 -2.84901 D68 0.46869 -0.00000 0.00000 -0.00000 -0.00000 0.46869 D69 0.48420 0.00000 0.00000 -0.00000 0.00000 0.48420 D70 -2.48129 -0.00000 -0.00000 -0.00000 -0.00000 -2.48129 D71 -0.25702 0.00000 -0.00000 -0.00000 -0.00000 -0.25702 D72 2.69608 0.00000 0.00000 0.00000 0.00000 2.69608 D73 2.76701 -0.00000 0.00000 -0.00000 -0.00000 2.76701 D74 -0.24008 0.00000 0.00000 -0.00000 -0.00000 -0.24008 D75 -0.09112 -0.00000 -0.00000 0.00001 0.00001 -0.09111 D76 3.02337 -0.00000 -0.00000 0.00001 0.00001 3.02338 D77 1.24786 -0.00000 -0.00000 0.00001 0.00001 1.24787 D78 -1.92084 -0.00000 -0.00000 0.00001 0.00001 -1.92083 D79 -2.68773 -0.00000 -0.00000 0.00001 0.00001 -2.68772 D80 0.42676 -0.00000 -0.00000 0.00001 0.00001 0.42677 D81 0.00534 0.00000 -0.00000 -0.00000 -0.00000 0.00534 D82 -3.13558 0.00000 0.00000 -0.00000 0.00000 -3.13558 D83 3.13998 -0.00000 -0.00000 -0.00000 -0.00000 3.13998 D84 -0.00094 -0.00000 -0.00000 -0.00000 -0.00000 -0.00094 D85 3.14126 -0.00000 -0.00002 -0.00002 -0.00004 3.14122 D86 -0.00034 -0.00000 -0.00002 -0.00002 -0.00004 -0.00038 D87 -0.00103 -0.00000 -0.00002 -0.00002 -0.00004 -0.00107 D88 3.14055 -0.00000 -0.00002 -0.00002 -0.00004 3.14051 D89 -3.14150 0.00000 -0.00000 -0.00000 -0.00000 -3.14150 D90 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D91 0.00010 0.00000 -0.00000 -0.00000 -0.00000 0.00010 D92 -3.14133 -0.00000 -0.00000 -0.00000 -0.00000 -3.14133 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14121 D100 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14127 0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D104 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D105 0.00013 0.00000 -0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 D108 -0.00022 0.00000 -0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 -0.00000 0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-5.014656D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733031 5.276200 7.319081 2 9 0 -1.124212 7.878429 3.771837 3 9 0 3.834159 9.718465 3.960915 4 8 0 3.139140 5.677422 4.877603 5 1 0 3.376316 5.429706 3.957931 6 7 0 5.318591 7.406530 0.969533 7 7 0 4.495074 6.001976 2.519026 8 7 0 4.997049 7.113095 3.110117 9 7 0 2.016976 7.547538 8.471806 10 7 0 -0.448178 9.374196 15.437696 11 6 0 4.708230 6.228173 1.237122 12 6 0 5.478249 7.936426 2.169347 13 6 0 4.934066 7.260079 4.554950 14 6 0 3.530436 6.987297 5.059257 15 6 0 2.380822 8.044516 4.920505 16 6 0 1.044597 7.520276 4.566471 17 6 0 0.090866 8.347840 4.105480 18 6 0 0.283477 9.778371 4.193824 19 6 0 1.558948 10.217534 4.182601 20 6 0 2.589610 9.395873 4.384315 21 6 0 3.039604 7.615145 6.291359 22 6 0 2.290505 6.927902 7.363246 23 6 0 1.090038 5.482122 8.895559 24 6 0 1.333214 6.743664 9.357346 25 6 0 0.942607 7.293539 10.668627 26 6 0 0.246650 6.522428 11.606420 27 6 0 -0.113179 7.052119 12.832587 28 6 0 0.221080 8.374182 13.142829 29 6 0 0.916056 9.154780 12.215157 30 6 0 1.270756 8.614331 10.991096 31 6 0 -0.149313 8.927537 14.412495 32 1 0 4.413368 5.519027 0.476963 33 1 0 5.925085 8.892314 2.399079 34 1 0 0.837687 6.466692 4.694737 35 1 0 -0.579316 10.398603 4.430622 36 1 0 3.646664 8.420304 6.691226 37 1 0 0.580462 4.667274 9.387237 38 1 0 -0.020232 5.496175 11.383081 39 1 0 -0.652114 6.446663 13.551901 40 1 0 1.174948 10.179356 12.455886 41 1 0 1.809024 9.212610 10.267097 42 1 0 5.278743 8.256693 4.810829 43 1 0 5.595413 6.522595 5.016202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245796 0.000000 3 F 5.951952 5.292157 0.000000 4 O 2.845863 4.923751 4.201595 0.000000 5 H 3.744499 5.126951 4.313129 0.981535 0.000000 6 N 7.596795 7.041683 4.061643 4.797169 4.075633 7 N 5.585352 6.055327 4.040810 2.739849 1.910382 8 N 5.634126 6.204308 2.977267 2.938875 2.485832 9 N 2.562884 5.662708 5.325713 4.204150 5.167986 10 N 9.352174 11.780773 12.254527 11.749492 12.726773 11 C 6.837272 6.570046 4.512780 4.002308 3.132786 12 C 6.900958 6.794397 3.014699 4.231924 3.728378 13 C 4.671491 6.139899 2.757958 2.414678 2.476546 14 C 3.356385 4.910938 2.959371 1.379088 1.913834 15 C 3.719727 3.692192 2.415597 2.485965 2.958848 16 C 3.617552 2.337402 3.602831 2.807139 3.190253 17 C 4.739083 1.344647 3.988955 4.125444 4.396755 18 C 5.669037 2.401965 3.558818 5.043823 5.341552 19 C 5.855304 3.583222 2.339829 4.857227 5.126070 20 C 5.130135 4.058354 1.353601 3.791068 4.065857 21 C 2.869496 4.873877 3.238248 2.400705 3.214716 22 C 1.743802 5.045990 4.663258 2.909004 3.875532 23 C 1.714972 6.074350 7.058861 4.514525 5.441506 24 C 2.543192 6.206814 6.650236 4.946346 5.920678 25 C 3.989221 7.223541 7.696411 6.400980 7.377686 26 C 4.705708 8.068376 9.029874 7.372755 8.335960 27 C 6.079567 9.154353 10.069630 8.703399 9.673072 28 C 6.767535 9.480035 9.958362 9.170690 10.148290 29 C 6.299396 8.779602 8.773003 8.418659 9.386737 30 C 4.984026 7.641670 7.563967 7.034991 8.002538 31 C 8.197073 10.736604 11.212901 10.596761 11.574229 32 H 7.352397 6.862052 5.487138 4.584144 3.633262 33 H 7.406484 7.252931 2.737485 4.923423 4.573389 34 H 3.017631 2.587237 4.482339 2.439892 2.839518 35 H 6.318952 2.661238 4.490209 6.026298 6.368705 36 H 3.733843 5.619406 3.029022 3.327193 4.060500 37 H 2.444684 6.689556 8.096052 5.282427 6.154305 38 H 4.431526 8.051394 9.368705 7.234344 8.165403 39 H 6.775467 9.895579 11.082344 9.497831 10.454985 40 H 7.123143 9.273247 8.913381 9.030827 9.981003 41 H 4.918526 7.250677 6.642665 6.581293 7.521459 42 H 5.267518 6.497724 2.223950 3.351865 3.512623 43 H 4.666342 6.967071 3.798582 2.601308 2.690489 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184397 1.354974 0.000000 9 N 8.197843 6.630634 6.149576 0.000000 10 N 15.698887 14.237262 13.665002 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830978 15.431860 12 C 1.321300 2.197955 1.339580 7.200877 14.602698 13 C 3.608949 2.433212 1.453655 4.892219 12.323644 14 C 4.483201 2.890356 2.442524 3.774907 11.368318 15 C 4.964644 3.795936 3.315071 3.604318 10.971900 16 C 5.587300 4.289878 4.231860 4.024663 11.128744 17 C 6.168414 5.236121 5.156159 4.838924 11.391360 18 C 6.432266 5.899462 5.522307 5.126672 11.274898 19 C 5.688626 5.399930 4.754819 5.073061 11.463722 20 C 4.802661 4.316090 3.553930 4.522370 11.463239 21 C 5.793024 4.353298 3.768812 2.409291 9.945570 22 C 7.090695 5.402215 5.044679 1.299104 8.870258 23 C 9.187268 7.247392 7.169111 2.303199 7.766203 24 C 9.310103 7.570342 7.251761 1.377652 6.860300 25 C 10.641166 8.983549 8.579168 2.458619 5.385855 26 C 11.817342 10.044934 9.752043 3.743088 4.826391 27 C 13.052271 11.344970 10.983833 4.878465 3.505832 28 C 13.232917 11.694424 11.182823 5.072183 2.591206 29 C 12.202571 10.805762 10.184534 4.219944 3.506285 30 C 10.875452 9.433800 8.845835 2.835792 4.827461 31 C 14.591938 13.099001 12.550737 6.472171 1.157524 32 H 2.150517 2.099985 3.132928 8.589241 16.196311 33 H 2.149184 3.226976 2.128954 7.345730 14.520889 34 H 5.902451 4.280906 4.497683 4.101853 11.203490 35 H 7.464378 6.980972 6.605615 5.585739 11.055419 36 H 6.046556 4.896464 4.044338 2.566723 9.704555 37 H 10.040475 8.017353 8.055466 3.346268 7.734421 38 H 11.857254 9.960688 9.809663 4.102906 5.626908 39 H 13.960180 12.182595 11.890670 5.843230 3.488304 40 H 12.521766 11.278959 10.552431 4.848544 3.489127 41 H 10.100677 8.806568 8.111340 2.457393 5.644126 42 H 3.934452 3.309116 2.068717 4.954269 12.123397 43 H 4.151325 2.778070 2.083240 5.079066 12.379990 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538637 0.000000 14 C 4.070895 3.611980 1.516217 0.000000 15 C 4.720513 4.144226 2.695928 1.567984 0.000000 16 C 5.116278 5.057337 3.898180 2.589653 1.478400 17 C 5.834426 5.739493 4.984159 3.819870 2.449525 18 C 6.397221 5.871706 5.300961 4.368273 2.816589 19 C 5.874422 4.961609 4.502955 3.884548 2.437619 20 C 4.942439 3.921773 3.176036 2.672440 1.468761 21 C 5.500302 4.800125 2.594259 1.467374 1.580378 22 C 6.623022 6.177008 3.871084 2.617122 2.687372 23 C 8.502915 8.397734 6.064535 4.789396 4.902350 24 C 8.808774 8.382799 6.024602 4.833292 4.740807 25 C 10.211181 9.655212 7.301364 6.185117 5.972715 26 C 11.292237 10.882434 8.499367 7.339257 7.181427 27 C 12.584900 12.072728 9.697279 8.585150 8.354995 28 C 12.902935 12.175662 9.859266 8.844175 8.507630 29 C 11.977599 11.100283 8.855116 7.920850 7.522644 30 C 10.613670 9.797234 7.528467 6.552870 6.197500 31 C 14.299397 13.510974 11.215720 10.236608 9.863021 32 H 1.080589 3.137189 4.464567 4.892116 5.500400 33 H 3.150956 1.079889 2.879945 4.054624 4.431495 34 H 5.195488 5.483843 4.174845 2.766731 2.218505 35 H 7.453126 6.918799 6.345327 5.377941 3.813677 36 H 5.973241 4.902676 2.750855 2.174935 2.208852 37 H 9.268186 9.315236 7.001965 5.728549 5.882071 38 H 11.217606 11.003683 8.618574 7.404151 7.350102 39 H 13.432603 13.013965 10.621308 9.482142 9.287240 40 H 12.407925 11.373742 9.223771 8.393312 7.924244 41 H 9.942471 8.981393 6.797566 5.919196 5.502494 42 H 4.148706 2.668295 1.085134 2.174779 2.907748 43 H 3.892971 3.180759 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344238 0.000000 18 C 2.411879 1.446141 0.000000 19 C 2.772565 2.378438 1.349006 0.000000 20 C 2.436825 2.723940 2.345388 1.333446 0.000000 21 C 2.638995 3.742989 4.083557 3.662190 2.647698 22 C 3.118517 4.179435 4.711536 4.633935 3.879997 23 C 4.785096 5.670586 6.419861 6.697461 6.157718 24 C 4.861986 5.630178 6.080571 6.236723 5.774407 25 C 6.107219 6.701634 6.966485 7.141299 6.828250 26 C 7.154950 7.721430 8.096239 8.395773 8.118186 27 C 8.359922 8.825130 9.067415 9.361523 9.174506 28 C 8.658017 9.038325 9.058715 9.245188 9.130462 29 C 7.822438 8.191395 8.070366 8.128020 8.011304 30 C 6.521036 6.991056 6.966535 7.000636 6.782310 31 C 10.017485 10.326098 10.263161 10.451458 10.406028 32 H 5.663717 6.312871 7.000933 6.629890 5.798572 33 H 5.513550 6.102981 5.986146 4.899011 3.914093 34 H 1.081343 2.108004 3.394890 3.853740 3.427200 35 H 3.307615 2.181855 1.088657 2.160202 3.324110 36 H 3.477843 4.397162 4.403680 3.725828 2.718628 37 H 5.620928 6.456255 7.292671 7.671444 7.171162 38 H 7.190065 7.817149 8.373462 8.753968 8.426248 39 H 9.207032 9.664437 9.977435 10.338860 10.161262 40 H 8.326498 8.617364 8.319686 8.282279 8.231972 41 H 5.995456 6.454875 6.287450 6.171993 5.937173 42 H 4.304651 5.236402 5.258221 4.251640 2.951454 43 H 4.680551 5.870347 6.284349 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864288 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447338 6.306966 5.211372 4.269112 2.794650 29 C 6.478527 5.512634 4.953627 3.762258 2.420057 30 C 5.120031 4.128586 3.772886 2.484439 1.398628 31 C 8.822948 7.722898 6.621439 5.702782 4.228332 32 H 6.331519 7.342504 9.050892 9.478833 10.911695 33 H 5.010689 6.458486 8.786998 8.609265 9.786040 34 H 2.952386 3.073164 4.322033 4.697040 6.031753 35 H 4.930169 5.374191 6.847934 6.425649 7.132347 36 H 1.084757 2.125569 4.475303 3.907860 4.939761 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228584 6.869501 5.064282 4.650165 3.402000 40 H 6.932064 6.144217 5.894671 4.629253 3.402384 41 H 4.457882 3.726133 4.039134 2.673899 2.143534 42 H 2.759946 4.148505 6.475224 6.207034 7.351431 43 H 3.058080 4.073734 6.035761 6.087754 7.361580 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433682 2.452539 3.717616 32 H 11.926154 13.247696 13.643729 12.776349 11.401925 33 H 11.074119 12.194468 12.175068 11.023368 9.775623 34 H 6.937131 8.214103 8.682683 7.986781 6.666636 35 H 8.197501 9.055897 8.980059 8.023853 7.046007 36 H 6.270659 7.329711 7.304788 6.205602 4.916448 37 H 2.911666 4.247242 5.289120 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867357 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631900 9.740248 9.747614 8.640815 7.374793 43 H 8.487652 9.693519 9.917353 8.980520 7.666640 31 32 33 34 35 31 C 0.000000 32 H 15.054403 0.000000 33 H 13.461861 4.166399 0.000000 34 H 10.072971 5.610096 6.085664 0.000000 35 H 10.098848 8.023003 6.978775 4.187789 0.000000 36 H 8.618859 6.900891 4.882266 3.961429 5.184873 37 H 6.628396 9.737024 9.759627 5.032259 7.665589 38 H 4.579111 11.772882 11.295701 6.812627 8.525437 39 H 2.673605 14.052531 13.176729 8.981607 9.940868 40 H 2.673769 13.255211 11.196412 8.610055 8.217686 41 H 4.593547 10.782944 8.885396 6.287667 6.416790 42 H 11.050150 5.198662 2.576491 4.789631 6.248936 43 H 11.272797 4.796776 3.545924 4.768901 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634016 2.243057 0.000000 39 H 8.333283 4.693601 2.450812 0.000000 40 H 6.514211 6.336645 4.950915 4.297953 0.000000 41 H 4.097747 4.789948 4.289929 4.949505 2.475368 42 H 2.495264 7.476717 8.882236 10.717165 8.887332 43 H 3.194468 6.906367 8.551384 10.578068 9.394749 41 42 43 41 H 0.000000 42 H 6.536329 0.000000 43 H 7.010337 1.774698 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): 0.3202126 0.0637648 0.0616383 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 2859.4103171039 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000040 -0.000029 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1913. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2227 184. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1913. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2715 1263. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 A.U. after 3 cycles NFock= 3 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 -0.000001140 -0.000000039 -0.000000635 2 9 0.000000764 0.000002000 -0.000000432 3 9 0.000001558 -0.000000038 0.000000634 4 8 -0.000000404 -0.000000109 -0.000000093 5 1 -0.000000398 0.000000097 -0.000000265 6 7 0.000001087 -0.000000024 0.000000320 7 7 0.000000172 -0.000000060 0.000000230 8 7 0.000000322 -0.000000576 0.000000343 9 7 -0.000000294 -0.000000304 0.000000204 10 7 -0.000000704 -0.000000579 0.000000064 11 6 0.000000276 0.000000146 0.000000339 12 6 0.000000833 -0.000000550 0.000000498 13 6 0.000000306 -0.000000653 0.000000201 14 6 -0.000000031 -0.000000148 0.000000091 15 6 0.000000624 0.000000224 0.000000048 16 6 0.000000394 0.000000849 -0.000000151 17 6 0.000000537 0.000001290 -0.000000285 18 6 0.000001386 0.000001462 0.000000059 19 6 0.000001465 0.000000575 0.000000435 20 6 0.000000797 0.000000410 0.000000545 21 6 0.000000110 -0.000000218 0.000000095 22 6 -0.000000363 -0.000000090 0.000000035 23 6 -0.000001101 0.000000073 -0.000000518 24 6 -0.000000692 -0.000000004 -0.000000433 25 6 -0.000000728 -0.000000287 -0.000000276 26 6 -0.000001127 -0.000000121 -0.000000545 27 6 -0.000001125 -0.000000442 -0.000000513 28 6 -0.000000694 -0.000000449 -0.000000175 29 6 -0.000000184 -0.000000424 -0.000000091 30 6 -0.000000266 -0.000000397 0.000000036 31 6 -0.000000626 -0.000000358 -0.000000082 32 1 0.000000209 0.000000325 -0.000000041 33 1 0.000001243 -0.000000675 0.000000814 34 1 -0.000000093 0.000000976 -0.000000428 35 1 0.000001523 0.000001532 0.000000119 36 1 0.000000356 -0.000000548 0.000000429 37 1 -0.000001553 0.000000202 -0.000000828 38 1 -0.000001501 0.000000045 -0.000000704 39 1 -0.000001467 -0.000000149 -0.000000605 40 1 0.000000086 -0.000000609 0.000000334 41 1 0.000000019 -0.000000495 0.000000242 42 1 0.000000627 -0.000000863 0.000000647 43 1 -0.000000200 -0.000000998 0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002000 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000459 RMS 0.000000102 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 109 111 116 117 118 124 160 206 DE= -3.32D-11 DEPred=-5.01D-11 R= 6.62D-01 Trust test= 6.62D-01 RLast= 8.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00002 0.00110 0.00221 0.00362 0.00634 Eigenvalues --- 0.00970 0.01239 0.01491 0.01566 0.01773 Eigenvalues --- 0.01835 0.01858 0.01886 0.02003 0.02035 Eigenvalues --- 0.02111 0.02151 0.02157 0.02170 0.02204 Eigenvalues --- 0.02207 0.02232 0.02251 0.02301 0.02384 Eigenvalues --- 0.02433 0.02480 0.02558 0.02715 0.02745 Eigenvalues --- 0.02876 0.03226 0.03460 0.03666 0.04847 Eigenvalues --- 0.05625 0.05727 0.06079 0.06739 0.07026 Eigenvalues --- 0.07695 0.07916 0.09196 0.09710 0.12535 Eigenvalues --- 0.12782 0.13730 0.15306 0.15747 0.15839 Eigenvalues --- 0.15941 0.15963 0.16002 0.16015 0.16155 Eigenvalues --- 0.16393 0.17387 0.19125 0.19739 0.20569 Eigenvalues --- 0.22031 0.22166 0.22572 0.22885 0.23068 Eigenvalues --- 0.23736 0.24172 0.24285 0.24451 0.24736 Eigenvalues --- 0.24995 0.25378 0.25680 0.26083 0.27737 Eigenvalues --- 0.28877 0.29687 0.29954 0.31401 0.31630 Eigenvalues --- 0.32210 0.33462 0.34281 0.34906 0.35029 Eigenvalues --- 0.35069 0.35291 0.35317 0.35403 0.35468 Eigenvalues --- 0.35486 0.35542 0.35590 0.35742 0.35955 Eigenvalues --- 0.36007 0.36163 0.36377 0.40277 0.41710 Eigenvalues --- 0.42768 0.42816 0.45110 0.46145 0.46290 Eigenvalues --- 0.46929 0.47394 0.48318 0.49129 0.49903 Eigenvalues --- 0.50885 0.51541 0.51658 0.52929 0.53574 Eigenvalues --- 0.55936 0.56955 0.58804 0.60348 0.64518 Eigenvalues --- 0.64800 0.72809 1.33044 Eigenvalue 1 is 1.51D-05 Eigenvector: D88 D87 D86 D85 D75 1 -0.41965 -0.40115 -0.38131 -0.36281 -0.26246 D77 D79 D76 D78 D80 1 -0.25183 -0.24486 -0.23439 -0.22375 -0.21679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-3.10426345D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56511 0.43489 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004347 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.24083 -0.00000 0.00000 0.00000 0.00000 3.24083 R3 2.54102 -0.00000 -0.00000 -0.00000 -0.00000 2.54101 R4 2.55794 0.00000 0.00000 0.00000 0.00000 2.55794 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60610 0.00000 0.00000 -0.00000 -0.00000 2.60610 R7 2.55824 0.00000 -0.00000 -0.00000 -0.00000 2.55824 R8 2.49690 -0.00000 -0.00000 -0.00000 -0.00000 2.49689 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53144 0.00000 0.00000 0.00000 0.00000 2.53144 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60338 -0.00000 -0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05061 -0.00000 -0.00000 0.00000 0.00000 2.05061 R20 2.06492 -0.00000 -0.00000 -0.00000 -0.00000 2.06492 R21 2.96306 0.00000 -0.00000 0.00000 0.00000 2.96306 R22 2.77293 0.00000 -0.00000 0.00000 0.00000 2.77293 R23 2.79377 0.00000 -0.00000 -0.00000 -0.00000 2.79377 R24 2.77556 0.00000 -0.00000 -0.00000 -0.00000 2.77556 R25 2.98648 -0.00000 0.00000 -0.00000 -0.00000 2.98648 R26 2.54024 0.00000 0.00000 -0.00000 0.00000 2.54024 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73281 0.00000 -0.00000 0.00000 0.00000 2.73281 R29 2.54925 -0.00000 -0.00000 -0.00000 -0.00000 2.54925 R30 2.05726 -0.00000 -0.00000 -0.00000 -0.00000 2.05726 R31 2.51985 -0.00000 0.00000 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1.79679 -0.00000 -0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 -0.00000 -0.00000 -0.00000 1.79616 A5 1.90786 0.00000 -0.00000 -0.00000 -0.00000 1.90786 A6 2.09492 -0.00000 -0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A9 1.99789 0.00000 0.00000 0.00000 0.00000 1.99789 A10 2.15941 -0.00000 -0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 -0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92605 A13 2.21201 -0.00000 -0.00000 0.00000 0.00000 2.21201 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93105 0.00000 0.00000 0.00000 0.00000 1.93105 A16 1.88965 0.00000 0.00000 0.00000 0.00000 1.88965 A17 1.90190 -0.00000 -0.00000 -0.00000 -0.00000 1.90190 A18 1.96151 0.00000 0.00000 0.00000 0.00000 1.96152 A19 1.87389 -0.00000 -0.00000 -0.00000 -0.00000 1.87388 A20 1.90506 0.00000 0.00000 0.00000 0.00000 1.90506 A21 1.97114 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.92350 D37 2.85981 -0.00000 -0.00000 -0.00000 -0.00000 2.85981 D38 1.55126 -0.00000 -0.00000 -0.00000 -0.00000 1.55126 D39 -0.03816 -0.00000 -0.00000 -0.00001 -0.00001 -0.03817 D40 -2.56369 -0.00000 -0.00000 -0.00000 -0.00001 -2.56369 D41 2.45035 -0.00000 -0.00000 -0.00001 -0.00001 2.45034 D42 -0.07518 -0.00000 -0.00000 -0.00000 -0.00000 -0.07518 D43 0.10050 0.00000 0.00000 0.00000 0.00001 0.10051 D44 2.67379 -0.00000 -0.00000 -0.00000 -0.00000 2.67379 D45 -2.36171 0.00000 0.00000 0.00001 0.00001 -2.36170 D46 0.21158 0.00000 0.00000 -0.00000 -0.00000 0.21158 D47 -2.85276 -0.00000 0.00000 0.00001 0.00001 -2.85275 D48 0.30328 -0.00000 -0.00000 0.00001 0.00001 0.30329 D49 -0.25742 0.00000 0.00000 0.00001 0.00001 -0.25741 D50 2.89862 0.00000 0.00000 0.00001 0.00001 2.89863 D51 2.32168 -0.00000 -0.00000 0.00001 0.00001 2.32169 D52 -0.80547 -0.00000 -0.00000 0.00001 0.00001 -0.80547 D53 0.03071 -0.00000 -0.00000 -0.00001 -0.00001 0.03070 D54 3.04230 -0.00000 0.00000 -0.00001 -0.00001 3.04229 D55 -2.52081 -0.00000 -0.00000 -0.00001 -0.00001 -2.52082 D56 0.49078 -0.00000 -0.00000 -0.00001 -0.00001 0.49078 D57 1.19138 -0.00000 -0.00000 -0.00001 -0.00001 1.19137 D58 -2.08021 0.00000 -0.00000 -0.00001 -0.00001 -2.08022 D59 -0.21488 0.00000 0.00000 -0.00000 -0.00000 -0.21488 D60 -2.56671 0.00000 0.00000 -0.00000 -0.00000 -2.56671 D61 2.31336 0.00000 -0.00000 0.00000 0.00000 2.31336 D62 -0.03848 0.00000 -0.00000 0.00000 0.00000 -0.03847 D63 3.13313 -0.00000 -0.00000 -0.00000 -0.00000 3.13313 D64 -0.20400 -0.00000 -0.00000 -0.00000 -0.00000 -0.20401 D65 -0.02304 0.00000 0.00000 0.00000 0.00000 -0.02304 D66 2.92301 -0.00000 -0.00000 -0.00000 -0.00000 2.92301 D67 -2.84901 -0.00000 -0.00000 -0.00001 -0.00001 -2.84901 D68 0.46869 0.00000 0.00000 -0.00000 -0.00000 0.46869 D69 0.48420 -0.00000 -0.00000 -0.00000 -0.00000 0.48420 D70 -2.48129 0.00000 0.00000 0.00000 0.00000 -2.48129 D71 -0.25702 0.00000 0.00000 0.00000 0.00000 -0.25702 D72 2.69608 -0.00000 -0.00000 -0.00000 -0.00000 2.69608 D73 2.76701 0.00000 0.00000 0.00000 0.00000 2.76701 D74 -0.24008 -0.00000 0.00000 0.00000 0.00000 -0.24008 D75 -0.09111 0.00000 -0.00000 -0.00003 -0.00003 -0.09114 D76 3.02338 -0.00000 -0.00000 -0.00003 -0.00003 3.02334 D77 1.24787 0.00000 -0.00000 -0.00002 -0.00003 1.24784 D78 -1.92083 -0.00000 -0.00000 -0.00003 -0.00003 -1.92086 D79 -2.68772 0.00000 -0.00000 -0.00002 -0.00002 -2.68774 D80 0.42677 0.00000 -0.00000 -0.00002 -0.00003 0.42674 D81 0.00534 -0.00000 0.00000 -0.00000 -0.00000 0.00534 D82 -3.13558 -0.00000 -0.00000 0.00000 0.00000 -3.13557 D83 3.13998 -0.00000 0.00000 0.00000 0.00000 3.13998 D84 -0.00094 0.00000 0.00000 0.00001 0.00001 -0.00093 D85 3.14122 0.00000 0.00002 0.00003 0.00004 3.14127 D86 -0.00038 0.00000 0.00002 0.00002 0.00004 -0.00034 D87 -0.00107 0.00000 0.00002 0.00002 0.00004 -0.00104 D88 3.14051 0.00000 0.00002 0.00002 0.00004 3.14054 D89 -3.14150 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D90 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00025 D91 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D92 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D93 -3.14144 -0.00000 -0.00000 0.00000 0.00000 -3.14144 D94 0.00009 0.00000 -0.00000 0.00000 0.00000 0.00010 D95 0.00014 -0.00000 -0.00000 0.00000 -0.00000 0.00014 D96 -3.14151 0.00000 -0.00000 0.00000 0.00000 -3.14151 D97 -0.00023 0.00000 -0.00000 0.00000 0.00000 -0.00023 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14120 D100 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D104 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00025 D110 3.14140 0.00000 -0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 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 0.000043 0.000004 NO Predicted change in Energy=-6.533398D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732965 5.276225 7.319057 2 9 0 -1.124204 7.878432 3.771748 3 9 0 3.834161 9.718479 3.960932 4 8 0 3.139125 5.677432 4.877610 5 1 0 3.376310 5.429712 3.957942 6 7 0 5.318640 7.406501 0.969558 7 7 0 4.495085 6.001969 2.519053 8 7 0 4.997058 7.113091 3.110140 9 7 0 2.016950 7.547547 8.471805 10 7 0 -0.448096 9.374157 15.437746 11 6 0 4.708264 6.228152 1.237150 12 6 0 5.478281 7.936408 2.169368 13 6 0 4.934054 7.260088 4.554970 14 6 0 3.530416 6.987309 5.059261 15 6 0 2.380804 8.044528 4.920490 16 6 0 1.044586 7.520286 4.566432 17 6 0 0.090865 8.347845 4.105414 18 6 0 0.283472 9.778378 4.193751 19 6 0 1.558942 10.217543 4.182558 20 6 0 2.589600 9.395885 4.384302 21 6 0 3.039567 7.615162 6.291354 22 6 0 2.290462 6.927919 7.363237 23 6 0 1.089990 5.482138 8.895544 24 6 0 1.333185 6.743673 9.357342 25 6 0 0.942600 7.293539 10.668633 26 6 0 0.246685 6.522412 11.606446 27 6 0 -0.113120 7.052095 12.832624 28 6 0 0.221118 8.374165 13.142857 29 6 0 0.916050 9.154779 12.215165 30 6 0 1.270729 8.614338 10.991094 31 6 0 -0.149250 8.927510 14.412535 32 1 0 4.413408 5.519001 0.476994 33 1 0 5.925120 8.892294 2.399098 34 1 0 0.837674 6.466704 4.694702 35 1 0 -0.579329 10.398609 4.430525 36 1 0 3.646621 8.420322 6.691228 37 1 0 0.580405 4.667293 9.387218 38 1 0 -0.020177 5.496152 11.383116 39 1 0 -0.652019 6.446626 13.551954 40 1 0 1.174924 10.179361 12.455887 41 1 0 1.808962 9.212629 10.267080 42 1 0 5.278728 8.256704 4.810847 43 1 0 5.595392 6.522607 5.016237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245789 0.000000 3 F 5.951945 5.292159 0.000000 4 O 2.845860 4.923750 4.201599 0.000000 5 H 3.744495 5.126941 4.313138 0.981535 0.000000 6 N 7.596795 7.041678 4.061680 4.797170 4.075633 7 N 5.585343 6.055309 4.040827 2.739844 1.910376 8 N 5.634125 6.204299 2.977284 2.938874 2.485832 9 N 2.562885 5.662761 5.325709 4.204146 5.167982 10 N 9.352175 11.780909 12.254531 11.749485 12.726768 11 C 6.837264 6.570031 4.512807 4.002305 3.132782 12 C 6.900962 6.794395 3.014733 4.231926 3.728379 13 C 4.671495 6.139892 2.757958 2.414677 2.476548 14 C 3.356385 4.910935 2.959371 1.379088 1.913834 15 C 3.719721 3.692191 2.415597 2.485967 2.958850 16 C 3.617543 2.337401 3.602834 2.807140 3.190250 17 C 4.739077 1.344646 3.988957 4.125444 4.396749 18 C 5.669034 2.401964 3.558818 5.043825 5.341549 19 C 5.855300 3.583222 2.339830 4.857230 5.126071 20 C 5.130128 4.058353 1.353603 3.791071 4.065861 21 C 2.869496 4.873881 3.238239 2.400704 3.214716 22 C 1.743803 5.046010 4.663251 2.909001 3.875529 23 C 1.714972 6.074386 7.058857 4.514520 5.441500 24 C 2.543193 6.206875 6.650232 4.946341 5.920674 25 C 3.989222 7.223628 7.696409 6.400975 7.377681 26 C 4.705710 8.068495 9.029878 7.372749 8.335955 27 C 6.079569 9.154485 10.069635 8.703393 9.673067 28 C 6.767537 9.480154 9.958363 9.170683 10.148286 29 C 6.299397 8.779692 8.772998 8.418653 9.386732 30 C 4.984026 7.641742 7.563960 7.034985 8.002534 31 C 8.197075 10.736733 11.212903 10.596754 11.574225 32 H 7.352384 6.862032 5.487164 4.584138 3.633255 33 H 7.406492 7.252935 2.737521 4.923427 4.573391 34 H 3.017619 2.587236 4.482343 2.439894 2.839514 35 H 6.318951 2.661233 4.490210 6.026300 6.368701 36 H 3.733845 5.619411 3.029009 3.327192 4.060501 37 H 2.444684 6.689590 8.096048 5.282423 6.154300 38 H 4.431529 8.051525 9.368713 7.234339 8.165399 39 H 6.775470 9.895729 11.082352 9.497825 10.454981 40 H 7.123143 9.273324 8.913373 9.030821 9.980999 41 H 4.918525 7.250716 6.642651 6.581287 7.521454 42 H 5.267525 6.497719 2.223941 3.351866 3.512624 43 H 4.666347 6.967065 3.798579 2.601304 2.690490 6 7 8 9 10 6 N 0.000000 7 N 2.247640 0.000000 8 N 2.184398 1.354973 0.000000 9 N 8.197851 6.630627 6.149573 0.000000 10 N 15.698898 14.237251 13.664991 7.611655 0.000000 11 C 1.353761 1.319045 2.091557 7.830977 15.431861 12 C 1.321299 2.197955 1.339581 7.200885 14.602703 13 C 3.608951 2.433211 1.453655 4.892210 12.323621 14 C 4.483206 2.890353 2.442526 3.774904 11.368314 15 C 4.964658 3.795936 3.315076 3.604333 10.971930 16 C 5.587306 4.289871 4.231859 4.024695 11.128809 17 C 6.168416 5.236108 5.156153 4.838972 11.391468 18 C 6.432273 5.899454 5.522305 5.126724 11.275017 19 C 5.688643 5.399930 4.754823 5.073094 11.463802 20 C 4.802685 4.316096 3.553939 4.522384 11.463276 21 C 5.793033 4.353295 3.768815 2.409291 9.945569 22 C 7.090701 5.402209 5.044679 1.299103 8.870258 23 C 9.187269 7.247382 7.169107 2.303198 7.766204 24 C 9.310108 7.570333 7.251756 1.377652 6.860300 25 C 10.641173 8.983539 8.579162 2.458619 5.385856 26 C 11.817348 10.044922 9.752033 3.743088 4.826389 27 C 13.052278 11.344958 10.983821 4.878465 3.505830 28 C 13.232925 11.694414 11.182813 5.072183 2.591206 29 C 12.202580 10.805753 10.184527 4.219943 3.506287 30 C 10.875461 9.433792 8.845830 2.835791 4.827463 31 C 14.591947 13.098990 12.550726 6.472171 1.157524 32 H 2.150516 2.099984 3.132926 8.589238 16.196313 33 H 2.149183 3.226975 2.128954 7.345741 14.520896 34 H 5.902455 4.280897 4.497680 4.101880 11.203548 35 H 7.464385 6.980962 6.605613 5.585800 11.055571 36 H 6.046568 4.896465 4.044344 2.566714 9.704540 37 H 10.040475 8.017342 8.055462 3.346267 7.734421 38 H 11.857259 9.960675 9.809652 4.102906 5.626905 39 H 13.960187 12.182582 11.890657 5.843230 3.488299 40 H 12.521777 11.278951 10.552426 4.848543 3.489130 41 H 10.100686 8.806561 8.111338 2.457391 5.644129 42 H 3.934455 3.309116 2.068717 4.954262 12.123374 43 H 4.151322 2.778070 2.083239 5.079045 12.379941 11 12 13 14 15 11 C 0.000000 12 C 2.092867 0.000000 13 C 3.481925 2.538639 0.000000 14 C 4.070894 3.611987 1.516218 0.000000 15 C 4.720518 4.144241 2.695930 1.567985 0.000000 16 C 5.116275 5.057344 3.898178 2.589652 1.478399 17 C 5.834416 5.739496 4.984155 3.819869 2.449525 18 C 6.397216 5.871714 5.300960 4.368274 2.816591 19 C 5.874428 4.961626 4.502955 3.884550 2.437621 20 C 4.942452 3.921796 3.176038 2.672441 1.468761 21 C 5.500303 4.800135 2.594260 1.467374 1.580377 22 C 6.623019 6.177015 3.871082 2.617120 2.687376 23 C 8.502909 8.397737 6.064530 4.789394 4.902356 24 C 8.808771 8.382805 6.024593 4.833289 4.740821 25 C 10.211178 9.655217 7.301350 6.185114 5.972735 26 C 11.292235 10.882436 8.499347 7.339254 7.181455 27 C 12.584898 12.072730 9.697256 8.585146 8.355025 28 C 12.902934 12.175666 9.859246 8.844170 8.507656 29 C 11.977598 11.100290 8.855100 7.920846 7.522662 30 C 10.613669 9.797242 7.528455 6.552866 6.197514 31 C 14.299397 13.510978 11.215697 10.236603 9.863049 32 H 1.080589 3.137186 4.464565 4.892113 5.500402 33 H 3.150954 1.079889 2.879946 4.054632 4.431513 34 H 5.195483 5.483847 4.174843 2.766730 2.218504 35 H 7.453119 6.918808 6.345328 5.377943 3.813679 36 H 5.973245 4.902690 2.750859 2.174936 2.208852 37 H 9.268178 9.315238 7.001962 5.728547 5.882075 38 H 11.217603 11.003683 8.618553 7.404148 7.350133 39 H 13.432601 13.013966 10.621283 9.482138 9.287275 40 H 12.407925 11.373751 9.223757 8.393308 7.924258 41 H 9.942469 8.981402 6.797559 5.919192 5.502498 42 H 4.148706 2.668299 1.085134 2.174780 2.907749 43 H 3.892968 3.180757 1.092710 2.117056 3.557947 16 17 18 19 20 16 C 0.000000 17 C 1.344238 0.000000 18 C 2.411880 1.446141 0.000000 19 C 2.772566 2.378439 1.349006 0.000000 20 C 2.436824 2.723939 2.345387 1.333446 0.000000 21 C 2.638997 3.742994 4.083565 3.662193 2.647696 22 C 3.118529 4.179454 4.711557 4.633947 3.879999 23 C 4.785114 5.670615 6.419891 6.697478 6.157723 24 C 4.862019 5.630229 6.080625 6.236756 5.774421 25 C 6.107264 6.701706 6.966561 7.141348 6.828272 26 C 7.155011 7.721526 8.096339 8.395839 8.118218 27 C 8.359989 8.825236 9.067527 9.361597 9.174541 28 C 8.658075 9.038420 9.058819 9.245256 9.130493 29 C 7.822480 8.191468 8.070447 8.128072 8.011325 30 C 6.521071 6.991115 6.966602 7.000678 6.782326 31 C 10.017547 10.326200 10.263273 10.451532 10.406062 32 H 5.663710 6.312858 7.000925 6.629893 5.798582 33 H 5.513562 6.102989 5.986161 4.899033 3.914119 34 H 1.081342 2.108003 3.394890 3.853741 3.427200 35 H 3.307614 2.181854 1.088657 2.160203 3.324109 36 H 3.477845 4.397168 4.403689 3.725832 2.718625 37 H 5.620943 6.456282 7.292699 7.671460 7.171166 38 H 7.190133 7.817252 8.373567 8.754038 8.426283 39 H 9.207107 9.664555 9.977559 10.338943 10.161303 40 H 8.326534 8.617427 8.319758 8.282324 8.231988 41 H 5.995471 6.454908 6.287489 6.172015 5.937176 42 H 4.304650 5.236398 5.258220 4.251640 2.951454 43 H 4.680548 5.870342 6.284348 5.535386 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890044 2.424743 0.000000 24 C 3.615455 2.219635 1.365237 0.000000 25 C 4.864287 3.588322 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023627 2.507569 1.399437 27 C 7.283179 5.975518 4.406000 3.776838 2.419854 28 C 7.447337 6.306966 5.211374 4.269112 2.794650 29 C 6.478525 5.512633 4.953627 3.762258 2.420058 30 C 5.120029 4.128585 3.772887 2.484439 1.398628 31 C 8.822946 7.722898 6.621441 5.702783 4.228332 32 H 6.331517 7.342499 9.050881 9.478828 10.911691 33 H 5.010703 6.458497 8.787005 8.609274 9.786049 34 H 2.952387 3.073173 4.322049 4.697069 6.031793 35 H 4.930180 5.374215 6.847971 6.425713 7.132442 36 H 1.084757 2.125566 4.475299 3.907852 4.939750 37 H 4.931712 3.482991 1.079533 2.208828 2.944550 38 H 6.307002 4.852673 2.724092 2.737089 2.160561 39 H 8.228584 6.869502 5.064285 4.650166 3.402000 40 H 6.932061 6.144216 5.894672 4.629253 3.402384 41 H 4.457879 3.726130 4.039132 2.673898 2.143533 42 H 2.759950 4.148506 6.475222 6.207028 7.351419 43 H 3.058078 4.073727 6.035748 6.087731 7.361548 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783512 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433682 2.452539 3.717616 32 H 11.926152 13.247695 13.643729 12.776347 11.401923 33 H 11.074123 12.194472 12.175075 11.023378 9.775634 34 H 6.937187 8.214163 8.682734 7.986818 6.666665 35 H 8.197624 9.056036 8.980190 8.023958 7.046092 36 H 6.270645 7.329696 7.304773 6.205589 4.916437 37 H 2.911667 4.247243 5.289121 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397529 39 H 2.144392 1.083716 2.155258 3.402930 3.867032 40 H 3.867357 3.403055 2.154160 1.083851 2.145715 41 H 3.387015 3.865789 3.390333 2.143752 1.082517 42 H 8.631882 9.740227 9.747595 8.640800 7.374783 43 H 8.487609 9.693470 9.917310 8.980486 7.666614 31 32 33 34 35 31 C 0.000000 32 H 15.054404 0.000000 33 H 13.461867 4.166397 0.000000 34 H 10.073026 5.610087 6.085672 0.000000 35 H 10.098991 8.022992 6.978792 4.187787 0.000000 36 H 8.618843 6.900893 4.882284 3.961430 5.184886 37 H 6.628397 9.737013 9.759633 5.032273 7.665622 38 H 4.579111 11.772879 11.295703 6.812691 8.525565 39 H 2.673604 14.052531 13.176731 8.981676 9.941022 40 H 2.673769 13.255211 11.196424 8.610085 8.217781 41 H 4.593548 10.782941 8.885410 6.287678 6.416842 42 H 11.050128 5.198661 2.576495 4.789630 6.248938 43 H 11.272749 4.796774 3.545921 4.768899 7.313934 36 37 38 39 40 36 H 0.000000 37 H 5.545744 0.000000 38 H 6.634003 2.243059 0.000000 39 H 8.333267 4.693604 2.450813 0.000000 40 H 6.514200 6.336645 4.950914 4.297952 0.000000 41 H 4.097738 4.789946 4.289928 4.949505 2.475369 42 H 2.495271 7.476716 8.882216 10.717141 8.887320 43 H 3.194468 6.906356 8.551337 10.578014 9.394721 41 42 43 41 H 0.000000 42 H 6.536326 0.000000 43 H 7.010323 1.774699 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): 0.3202102 0.0637646 0.0616381 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 2859.4082974968 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000068 0.000046 -0.000033 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 253. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 3206 3079. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 253. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1162 218. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 A.U. after 4 cycles NFock= 4 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 -0.000000784 0.000000374 -0.000000145 2 9 0.000000103 0.000001622 -0.000000665 3 9 0.000000603 -0.000000390 0.000000846 4 8 -0.000000893 0.000000119 -0.000000328 5 1 -0.000000356 0.000000277 0.000000004 6 7 0.000000363 -0.000000534 0.000000342 7 7 0.000000163 0.000000350 -0.000000555 8 7 0.000000558 0.000000034 0.000000006 9 7 -0.000000363 -0.000000198 -0.000000164 10 7 -0.000000728 -0.000000363 0.000000098 11 6 0.000000184 -0.000000998 -0.000000460 12 6 0.000000992 0.000000109 0.000002296 13 6 0.000000171 -0.000000796 0.000000852 14 6 0.000000947 0.000000298 -0.000000130 15 6 -0.000000025 -0.000000079 0.000000175 16 6 0.000000422 0.000000945 -0.000000267 17 6 0.000001227 0.000002126 -0.000000064 18 6 0.000001031 0.000000573 0.000000527 19 6 0.000001446 0.000001045 0.000000269 20 6 0.000002370 0.000000386 -0.000000073 21 6 0.000000109 -0.000000505 0.000000481 22 6 -0.000000160 -0.000000061 -0.000000595 23 6 -0.000001616 0.000000183 -0.000000406 24 6 -0.000000517 -0.000000471 -0.000000169 25 6 -0.000000748 -0.000000174 -0.000000201 26 6 -0.000001104 -0.000000226 -0.000000451 27 6 -0.000001240 -0.000000285 -0.000000547 28 6 -0.000000642 -0.000000432 -0.000000383 29 6 -0.000000142 -0.000000347 0.000000066 30 6 -0.000000349 -0.000000430 -0.000000058 31 6 -0.000000638 -0.000000680 -0.000000095 32 1 0.000000234 0.000000281 -0.000000122 33 1 0.000001288 -0.000000573 0.000000836 34 1 -0.000000131 0.000000793 -0.000000403 35 1 0.000001596 0.000001716 0.000000012 36 1 0.000000447 -0.000000545 0.000000159 37 1 -0.000001620 0.000000086 -0.000000839 38 1 -0.000001575 -0.000000012 -0.000000743 39 1 -0.000001575 -0.000000195 -0.000000727 40 1 0.000000232 -0.000000649 0.000000294 41 1 0.000000188 -0.000000439 0.000000374 42 1 0.000000541 -0.000000989 0.000000579 43 1 -0.000000010 -0.000000945 0.000000374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002370 RMS 0.000000732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001046 RMS 0.000000213 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 109 111 116 117 118 124 160 178 207 DE= 2.96D-11 DEPred=-6.53D-11 R=-4.52D-01 Trust test=-4.52D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00052 0.00100 0.00218 0.00304 0.00628 Eigenvalues --- 0.00764 0.01178 0.01448 0.01621 0.01739 Eigenvalues --- 0.01830 0.01884 0.01945 0.01995 0.02039 Eigenvalues --- 0.02115 0.02157 0.02164 0.02178 0.02193 Eigenvalues --- 0.02222 0.02231 0.02233 0.02280 0.02304 Eigenvalues --- 0.02432 0.02504 0.02551 0.02709 0.02769 Eigenvalues --- 0.02956 0.03228 0.03499 0.03821 0.04902 Eigenvalues --- 0.05476 0.05603 0.06105 0.06743 0.06922 Eigenvalues --- 0.07054 0.07665 0.09086 0.09784 0.12340 Eigenvalues --- 0.12908 0.13280 0.14969 0.15668 0.15818 Eigenvalues --- 0.15888 0.15929 0.16002 0.16012 0.16086 Eigenvalues --- 0.16431 0.17415 0.18747 0.20189 0.20526 Eigenvalues --- 0.21149 0.22025 0.22222 0.22751 0.23067 Eigenvalues --- 0.23675 0.23955 0.24214 0.24343 0.24601 Eigenvalues --- 0.24992 0.25364 0.25513 0.26219 0.27453 Eigenvalues --- 0.28646 0.29657 0.29923 0.30183 0.31604 Eigenvalues --- 0.32035 0.32900 0.34300 0.34948 0.34976 Eigenvalues --- 0.35101 0.35308 0.35319 0.35406 0.35428 Eigenvalues --- 0.35479 0.35505 0.35593 0.35716 0.35917 Eigenvalues --- 0.36004 0.36046 0.36292 0.40015 0.40944 Eigenvalues --- 0.42032 0.42771 0.43934 0.45814 0.46138 Eigenvalues --- 0.46884 0.47068 0.47825 0.49052 0.49409 Eigenvalues --- 0.50484 0.50956 0.51488 0.52442 0.53613 Eigenvalues --- 0.55024 0.56242 0.56812 0.59433 0.59656 Eigenvalues --- 0.64153 0.64719 1.29986 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-5.38983253D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 1.10286 -0.10286 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007607 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00001 -0.00001 3.29530 R2 3.24083 -0.00000 0.00000 -0.00000 -0.00000 3.24083 R3 2.54101 0.00000 -0.00000 0.00001 0.00001 2.54102 R4 2.55794 -0.00000 0.00000 -0.00001 -0.00001 2.55793 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60610 -0.00000 -0.00000 -0.00001 -0.00001 2.60609 R7 2.55824 0.00000 -0.00000 0.00000 0.00000 2.55824 R8 2.49689 0.00000 -0.00000 0.00001 0.00001 2.49690 R9 2.56053 0.00000 -0.00000 0.00000 0.00000 2.56053 R10 2.49263 -0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53144 -0.00000 0.00000 -0.00001 -0.00001 2.53143 R12 2.74701 0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 0.00000 -0.00000 0.00000 0.00000 2.45495 R14 2.60338 0.00000 -0.00000 0.00000 0.00000 2.60339 R15 2.18740 0.00000 -0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 0.00000 -0.00001 -0.00001 2.86523 R19 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R20 2.06492 0.00000 -0.00000 0.00000 0.00000 2.06492 R21 2.96306 -0.00000 0.00000 0.00002 0.00002 2.96309 R22 2.77293 -0.00000 0.00000 -0.00000 -0.00000 2.77293 R23 2.79377 0.00000 -0.00000 -0.00000 -0.00000 2.79377 R24 2.77556 0.00000 -0.00000 -0.00000 -0.00000 2.77556 R25 2.98648 0.00000 -0.00000 -0.00001 -0.00001 2.98647 R26 2.54024 0.00000 0.00000 -0.00000 -0.00000 2.54024 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73281 -0.00000 0.00000 -0.00001 -0.00001 2.73280 R29 2.54925 0.00000 -0.00000 0.00001 0.00001 2.54926 R30 2.05726 0.00000 -0.00000 -0.00000 -0.00000 2.05726 R31 2.51985 0.00000 -0.00000 0.00001 0.00001 2.51986 R32 2.79168 -0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 0.00000 0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 -0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 -0.00000 0.00000 0.00000 2.04781 R41 2.64280 0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 0.00000 -0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 0.00000 0.00000 -0.00000 -0.00000 2.64082 R44 2.70927 0.00000 -0.00000 -0.00000 -0.00000 2.70926 R45 2.61590 -0.00000 -0.00000 0.00000 0.00000 2.61591 R46 2.04818 0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 0.00000 0.00000 2.04566 A1 1.55364 0.00000 -0.00000 0.00000 0.00000 1.55365 A2 1.86980 -0.00000 0.00000 0.00001 0.00001 1.86981 A3 1.79678 0.00000 -0.00000 0.00001 0.00001 1.79680 A4 1.79616 0.00000 -0.00000 0.00001 0.00001 1.79617 A5 1.90786 0.00000 -0.00000 0.00000 0.00000 1.90786 A6 2.09492 0.00000 -0.00000 0.00001 0.00001 2.09493 A7 2.28028 -0.00000 0.00000 -0.00001 -0.00001 2.28028 A8 1.95486 0.00000 -0.00000 0.00000 0.00000 1.95486 A9 1.99789 -0.00000 0.00000 -0.00002 -0.00002 1.99787 A10 2.15941 0.00000 -0.00000 0.00001 0.00001 2.15942 A11 2.12589 0.00000 -0.00000 0.00001 0.00001 2.12590 A12 1.92605 -0.00000 0.00000 -0.00001 -0.00001 1.92604 A13 2.21201 0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93105 -0.00000 0.00000 -0.00001 -0.00001 1.93104 A16 1.88965 -0.00000 0.00000 -0.00000 -0.00000 1.88965 A17 1.90190 0.00000 -0.00000 0.00000 0.00000 1.90191 A18 1.96152 -0.00000 0.00000 -0.00000 -0.00000 1.96151 A19 1.87388 0.00000 -0.00000 0.00001 0.00001 1.87389 A20 1.90506 -0.00000 0.00000 -0.00000 -0.00000 1.90506 A21 1.97114 0.00000 -0.00000 0.00000 0.00000 1.97114 A22 2.00505 -0.00000 0.00000 -0.00002 -0.00002 2.00503 A23 2.00654 -0.00000 -0.00000 0.00002 0.00002 2.00656 A24 2.12704 0.00000 -0.00000 0.00000 0.00000 2.12704 A25 2.10826 -0.00000 0.00000 0.00000 0.00000 2.10826 A26 2.03171 0.00000 -0.00000 -0.00001 -0.00001 2.03171 A27 2.15129 -0.00000 0.00000 -0.00001 -0.00001 2.15128 A28 1.94692 0.00000 0.00000 0.00000 0.00000 1.94692 A29 2.08076 -0.00000 0.00000 0.00001 0.00001 2.08078 A30 2.10293 0.00000 -0.00000 0.00001 0.00001 2.10295 A31 2.10028 0.00000 0.00000 -0.00000 -0.00000 2.10027 A32 2.08293 -0.00000 0.00000 0.00001 0.00001 2.08293 A33 2.09989 -0.00000 -0.00000 -0.00000 -0.00000 2.09989 A34 2.10750 -0.00000 0.00000 -0.00001 -0.00001 2.10749 A35 2.07241 0.00000 -0.00000 -0.00000 -0.00000 2.07241 A36 2.08696 -0.00000 0.00000 0.00001 0.00001 2.08696 A37 2.03471 0.00000 0.00000 0.00001 0.00001 2.03472 A38 2.06156 0.00000 -0.00000 0.00000 0.00000 2.06157 A39 2.17204 -0.00000 0.00000 -0.00000 -0.00000 2.17204 A40 2.12815 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0.00002 -0.92348 D37 2.85981 0.00000 -0.00000 0.00005 0.00005 2.85986 D38 1.55126 -0.00000 -0.00000 0.00006 0.00006 1.55131 D39 -0.03817 0.00000 -0.00000 0.00000 0.00000 -0.03816 D40 -2.56369 0.00000 -0.00000 0.00004 0.00004 -2.56365 D41 2.45034 0.00000 -0.00000 -0.00002 -0.00002 2.45033 D42 -0.07518 0.00000 -0.00000 0.00002 0.00002 -0.07516 D43 0.10051 -0.00000 0.00000 0.00005 0.00005 0.10056 D44 2.67379 0.00000 -0.00000 0.00003 0.00003 2.67383 D45 -2.36170 -0.00000 0.00000 0.00001 0.00001 -2.36169 D46 0.21158 -0.00000 -0.00000 0.00000 0.00000 0.21158 D47 -2.85275 0.00000 0.00000 0.00005 0.00005 -2.85270 D48 0.30329 0.00000 0.00000 0.00004 0.00004 0.30333 D49 -0.25741 -0.00000 0.00000 0.00001 0.00001 -0.25740 D50 2.89863 -0.00000 0.00000 0.00000 0.00000 2.89863 D51 2.32169 -0.00000 0.00000 0.00005 0.00005 2.32174 D52 -0.80547 -0.00000 0.00000 0.00005 0.00005 -0.80542 D53 0.03070 0.00000 -0.00000 -0.00006 -0.00006 0.03064 D54 3.04229 0.00000 -0.00000 -0.00004 -0.00004 3.04225 D55 -2.52082 0.00000 -0.00000 -0.00001 -0.00001 -2.52083 D56 0.49078 0.00000 -0.00000 0.00000 0.00000 0.49078 D57 1.19137 0.00000 -0.00000 -0.00006 -0.00006 1.19131 D58 -2.08022 -0.00000 -0.00000 -0.00004 -0.00005 -2.08027 D59 -0.21488 -0.00000 -0.00000 -0.00003 -0.00003 -0.21490 D60 -2.56671 -0.00000 -0.00000 -0.00002 -0.00002 -2.56673 D61 2.31336 0.00000 0.00000 0.00002 0.00002 2.31338 D62 -0.03847 0.00000 0.00000 0.00003 0.00003 -0.03845 D63 3.13313 -0.00000 -0.00000 -0.00001 -0.00001 3.13313 D64 -0.20401 0.00000 -0.00000 -0.00000 -0.00000 -0.20401 D65 -0.02304 -0.00000 0.00000 -0.00000 -0.00000 -0.02304 D66 2.92301 -0.00000 -0.00000 0.00000 0.00000 2.92301 D67 -2.84901 0.00000 -0.00000 -0.00000 -0.00000 -2.84902 D68 0.46869 -0.00000 -0.00000 -0.00003 -0.00003 0.46865 D69 0.48420 0.00000 -0.00000 -0.00000 -0.00000 0.48419 D70 -2.48129 -0.00000 0.00000 -0.00003 -0.00003 -2.48132 D71 -0.25702 -0.00000 0.00000 0.00001 0.00001 -0.25701 D72 2.69608 0.00000 -0.00000 0.00005 0.00005 2.69613 D73 2.76701 0.00000 0.00000 0.00001 0.00001 2.76702 D74 -0.24008 0.00000 0.00000 -0.00001 -0.00001 -0.24009 D75 -0.09114 0.00000 -0.00000 0.00002 0.00002 -0.09112 D76 3.02334 0.00000 -0.00000 0.00001 0.00001 3.02335 D77 1.24784 -0.00000 -0.00000 0.00004 0.00004 1.24788 D78 -1.92086 0.00000 -0.00000 0.00003 0.00003 -1.92083 D79 -2.68774 -0.00000 -0.00000 0.00004 0.00003 -2.68771 D80 0.42674 0.00000 -0.00000 0.00002 0.00002 0.42676 D81 0.00534 0.00000 -0.00000 0.00002 0.00002 0.00535 D82 -3.13557 -0.00000 0.00000 0.00001 0.00001 -3.13556 D83 3.13998 0.00000 0.00000 -0.00000 -0.00000 3.13998 D84 -0.00093 -0.00000 0.00000 -0.00001 -0.00001 -0.00094 D85 3.14127 -0.00000 0.00000 0.00002 0.00002 3.14129 D86 -0.00034 -0.00000 0.00000 0.00002 0.00003 -0.00031 D87 -0.00104 -0.00000 0.00000 0.00002 0.00003 -0.00101 D88 3.14054 0.00000 0.00000 0.00003 0.00003 3.14058 D89 -3.14151 0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D90 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D91 0.00010 0.00000 -0.00000 -0.00000 -0.00000 0.00010 D92 -3.14133 -0.00000 0.00000 -0.00000 0.00000 -3.14133 D93 -3.14144 -0.00000 0.00000 -0.00001 -0.00000 -3.14144 D94 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D95 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D96 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00023 -0.00000 0.00000 0.00001 0.00001 -0.00022 D98 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14150 D99 3.14120 0.00000 -0.00000 0.00000 0.00000 3.14121 D100 -0.00026 0.00000 -0.00000 0.00000 0.00000 -0.00026 D101 0.00011 0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D103 3.14158 0.00000 -0.00000 -0.00000 -0.00000 3.14158 D104 0.00019 0.00000 -0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 0.00000 -0.00000 -0.00000 -0.00000 0.00012 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00023 0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D110 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 -0.00000 0.00000 0.00000 0.00000 3.14149 D112 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000322 0.000006 NO RMS Displacement 0.000076 0.000004 NO Predicted change in Energy=-9.964421D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732985 5.276180 7.319103 2 9 0 -1.124143 7.878430 3.771644 3 9 0 3.834235 9.718422 3.960988 4 8 0 3.139099 5.677399 4.877587 5 1 0 3.376319 5.429679 3.957930 6 7 0 5.318488 7.406667 0.969589 7 7 0 4.495071 6.002002 2.519020 8 7 0 4.997049 7.113093 3.110165 9 7 0 2.016944 7.547520 8.471811 10 7 0 -0.448103 9.374215 15.437728 11 6 0 4.708172 6.228273 1.237119 12 6 0 5.478185 7.936498 2.169431 13 6 0 4.934068 7.260014 4.555003 14 6 0 3.530428 6.987255 5.059280 15 6 0 2.380823 8.044500 4.920511 16 6 0 1.044611 7.520271 4.566419 17 6 0 0.090923 8.347838 4.105347 18 6 0 0.283543 9.778365 4.193659 19 6 0 1.559019 10.217525 4.182511 20 6 0 2.589656 9.395844 4.384306 21 6 0 3.039575 7.615113 6.291367 22 6 0 2.290465 6.927878 7.363252 23 6 0 1.089995 5.482112 8.895581 24 6 0 1.333187 6.743653 9.357362 25 6 0 0.942602 7.293534 10.668647 26 6 0 0.246719 6.522408 11.606482 27 6 0 -0.113086 7.052105 12.832656 28 6 0 0.221113 8.374192 13.142856 29 6 0 0.916009 9.154807 12.215140 30 6 0 1.270694 8.614349 10.991077 31 6 0 -0.149259 8.927553 14.412523 32 1 0 4.413296 5.519166 0.476929 33 1 0 5.925008 8.892381 2.399206 34 1 0 0.837674 6.466695 4.694700 35 1 0 -0.579264 10.398617 4.430354 36 1 0 3.646639 8.420266 6.691243 37 1 0 0.580417 4.667266 9.387261 38 1 0 -0.020116 5.496135 11.383177 39 1 0 -0.651958 6.446635 13.552003 40 1 0 1.174854 10.179402 12.455834 41 1 0 1.808900 9.212643 10.267044 42 1 0 5.278771 8.256607 4.810926 43 1 0 5.595393 6.522491 5.016226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245889 0.000000 3 F 5.951949 5.292158 0.000000 4 O 2.845898 4.923706 4.201575 0.000000 5 H 3.744542 5.126913 4.313121 0.981533 0.000000 6 N 7.596784 7.041418 4.061489 4.797140 4.075621 7 N 5.585403 6.055214 4.040762 2.739866 1.910398 8 N 5.634139 6.204216 2.977210 2.938873 2.485831 9 N 2.562879 5.662817 5.325681 4.204168 5.168004 10 N 9.352171 11.780999 12.254487 11.749513 12.726796 11 C 6.837305 6.569834 4.512690 4.002306 3.132794 12 C 6.900937 6.794202 3.014549 4.231897 3.728365 13 C 4.671486 6.139870 2.757944 2.414673 2.476531 14 C 3.356394 4.910929 2.959361 1.379084 1.913835 15 C 3.719749 3.692189 2.415596 2.485959 2.958862 16 C 3.617606 2.337400 3.602834 2.807113 3.190250 17 C 4.739164 1.344652 3.988950 4.125406 4.396727 18 C 5.669123 2.401964 3.558812 5.043797 5.341527 19 C 5.855370 3.583230 2.339825 4.857214 5.126059 20 C 5.130161 4.058350 1.353599 3.791049 4.065846 21 C 2.869499 4.873899 3.238218 2.400711 3.214723 22 C 1.743799 5.046063 4.663235 2.909022 3.875551 23 C 1.714971 6.074494 7.058851 4.514559 5.441546 24 C 2.543190 6.206967 6.650214 4.946373 5.920708 25 C 3.989219 7.223724 7.696383 6.401005 7.377714 26 C 4.705708 8.068628 9.029859 7.372783 8.335995 27 C 6.079568 9.154616 10.069611 8.703427 9.673106 28 C 6.767535 9.480248 9.958328 9.170714 10.148317 29 C 6.299394 8.779749 8.772954 8.418680 9.386758 30 C 4.984021 7.641795 7.563918 7.035010 8.002558 31 C 8.197071 10.736824 11.212862 10.596783 11.574254 32 H 7.352446 6.861815 5.487052 4.584148 3.633277 33 H 7.406440 7.252738 2.737305 4.923390 4.573374 34 H 3.017681 2.587229 4.482347 2.439876 2.839533 35 H 6.319076 2.661228 4.490204 6.026287 6.368686 36 H 3.733839 5.619431 3.028975 3.327201 4.060503 37 H 2.444682 6.689713 8.096045 5.282460 6.154346 38 H 4.431528 8.051686 9.368704 7.234376 8.165444 39 H 6.775468 9.895880 11.082332 9.497860 10.455021 40 H 7.123139 9.273351 8.913317 9.030843 9.981017 41 H 4.918522 7.250731 6.642600 6.581309 7.521472 42 H 5.267494 6.497725 2.223957 3.351858 3.512613 43 H 4.666339 6.967045 3.798576 2.601303 2.690450 6 7 8 9 10 6 N 0.000000 7 N 2.247629 0.000000 8 N 2.184393 1.354975 0.000000 9 N 8.197766 6.630645 6.149553 0.000000 10 N 15.698786 14.237268 13.664962 7.611654 0.000000 11 C 1.353761 1.319045 2.091568 7.830956 15.431831 12 C 1.321305 2.197953 1.339577 7.200797 14.602589 13 C 3.608944 2.433216 1.453654 4.892204 12.323609 14 C 4.483150 2.890360 2.442512 3.774904 11.368310 15 C 4.964524 3.795920 3.315044 3.604320 10.971910 16 C 5.587138 4.289832 4.231812 4.024706 11.128821 17 C 6.168161 5.236019 5.156070 4.839015 11.391525 18 C 6.431972 5.899348 5.522208 5.126786 11.275093 19 C 5.688357 5.399837 4.754732 5.073136 11.463840 20 C 4.802463 4.316024 3.553862 4.522388 11.463271 21 C 5.792945 4.353297 3.768790 2.409290 9.945565 22 C 7.090634 5.402233 5.044666 1.299104 8.870258 23 C 9.187242 7.247438 7.169115 2.303198 7.766202 24 C 9.310046 7.570369 7.251748 1.377653 6.860299 25 C 10.641095 8.983569 8.579147 2.458620 5.385854 26 C 11.817286 10.044963 9.752023 3.743089 4.826388 27 C 13.052205 11.344995 10.983808 4.878466 3.505828 28 C 13.232829 11.694438 11.182792 5.072185 2.591203 29 C 12.202469 10.805767 10.184501 4.219946 3.506282 30 C 10.875355 9.433806 8.845805 2.835792 4.827460 31 C 14.591842 13.099010 12.550700 6.472171 1.157523 32 H 2.150522 2.099989 3.132938 8.589229 16.196300 33 H 2.149191 3.226975 2.128952 7.345621 14.520736 34 H 5.902346 4.280897 4.497664 4.101881 11.203551 35 H 7.464056 6.980852 6.605515 5.585913 11.055717 36 H 6.046469 4.896456 4.044309 2.566713 9.704532 37 H 10.040460 8.017404 8.055473 3.346269 7.734427 38 H 11.857219 9.960727 9.809650 4.102907 5.626905 39 H 13.960123 12.182624 11.890645 5.843231 3.488300 40 H 12.521646 11.278954 10.552392 4.848543 3.489127 41 H 10.100566 8.806566 8.111309 2.457393 5.644125 42 H 3.934444 3.309118 2.068715 4.954230 12.123327 43 H 4.151351 2.778067 2.083241 5.079079 12.379979 11 12 13 14 15 11 C 0.000000 12 C 2.092883 0.000000 13 C 3.481935 2.538630 0.000000 14 C 4.070878 3.611930 1.516212 0.000000 15 C 4.720446 4.144123 2.695937 1.567997 0.000000 16 C 5.116167 5.057209 3.898171 2.589653 1.478397 17 C 5.834232 5.739299 4.984135 3.819864 2.449519 18 C 6.397001 5.871480 5.300948 4.368278 2.816591 19 C 5.874234 4.961395 4.502952 3.884561 2.437630 20 C 4.942307 3.921602 3.176031 2.672441 1.468761 21 C 5.500269 4.800048 2.594255 1.467372 1.580372 22 C 6.623010 6.176945 3.871074 2.617121 2.687377 23 C 8.502940 8.397696 6.064524 4.789402 4.902371 24 C 8.808773 8.382734 6.024586 4.833293 4.740822 25 C 10.211171 9.655132 7.301341 6.185116 5.972729 26 C 11.292244 10.882362 8.499333 7.339257 7.181460 27 C 12.584899 12.072647 9.697243 8.585148 8.355026 28 C 12.902915 12.175567 9.859237 8.844171 8.507643 29 C 11.977564 11.100180 8.855097 7.920846 7.522637 30 C 10.613637 9.797136 7.528451 6.552865 6.197490 31 C 14.299371 13.510870 11.215686 10.236602 9.863032 32 H 1.080590 3.137204 4.464577 4.892104 5.500335 33 H 3.150969 1.079889 2.879938 4.054567 4.431381 34 H 5.195427 5.483762 4.174843 2.766735 2.218506 35 H 7.452884 6.918561 6.345328 5.377964 3.813690 36 H 5.973203 4.902588 2.750851 2.174932 2.208841 37 H 9.268221 9.315206 7.001953 5.728554 5.882094 38 H 11.217630 11.003626 8.618536 7.404153 7.350151 39 H 13.432611 13.013888 10.621266 9.482140 9.287281 40 H 12.407873 11.373626 9.223755 8.393304 7.924220 41 H 9.942423 8.981287 6.797562 5.919191 5.502460 42 H 4.148712 2.668282 1.085133 2.174773 2.907766 43 H 3.892990 3.180785 1.092711 2.117059 3.557968 16 17 18 19 20 16 C 0.000000 17 C 1.344237 0.000000 18 C 2.411880 1.446136 0.000000 19 C 2.772575 2.378442 1.349009 0.000000 20 C 2.436822 2.723931 2.345384 1.333451 0.000000 21 C 2.639000 3.743009 4.083596 3.662221 2.647700 22 C 3.118550 4.179499 4.711617 4.633994 3.880012 23 C 4.785164 5.670702 6.419986 6.697547 6.157750 24 C 4.862052 5.630301 6.080712 6.236816 5.774437 25 C 6.107291 6.701777 6.966650 7.141404 6.828282 26 C 7.155058 7.721625 8.096454 8.395914 8.118240 27 C 8.360031 8.825330 9.067638 9.361667 9.174559 28 C 8.658094 9.038484 9.058903 9.245304 9.130496 29 C 7.822479 8.191502 8.070501 8.128097 8.011314 30 C 6.521069 6.991148 6.966655 7.000705 6.782316 31 C 10.017562 10.326260 10.263351 10.451573 10.406060 32 H 5.663602 6.312663 7.000695 6.629692 5.798439 33 H 5.513417 6.102785 5.985914 4.898780 3.913907 34 H 1.081343 2.108002 3.394888 3.853751 3.427201 35 H 3.307621 2.181851 1.088656 2.160202 3.324113 36 H 3.477846 4.397182 4.403722 3.725859 2.718625 37 H 5.620999 6.456379 7.292803 7.671535 7.171196 38 H 7.190199 7.817375 8.373701 8.754129 8.426318 39 H 9.207159 9.664665 9.977685 10.339024 10.161327 40 H 8.326513 8.617434 8.319784 8.282325 8.231962 41 H 5.995447 6.454908 6.287508 6.172015 5.937150 42 H 4.304658 5.236404 5.258239 4.251665 2.951475 43 H 4.680545 5.870330 6.284352 5.535401 4.205940 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.890050 2.424747 0.000000 24 C 3.615457 2.219639 1.365236 0.000000 25 C 4.864287 3.588325 2.539043 1.474583 0.000000 26 C 6.102827 4.727188 3.023626 2.507569 1.399437 27 C 7.283180 5.975522 4.406000 3.776839 2.419855 28 C 7.447337 6.306969 5.211375 4.269113 2.794651 29 C 6.478524 5.512636 4.953628 3.762259 2.420058 30 C 5.120028 4.128587 3.772885 2.484438 1.398626 31 C 8.822944 7.722900 6.621440 5.702782 4.228331 32 H 6.331492 7.342502 9.050934 9.478847 10.911701 33 H 5.010594 6.458400 8.786932 8.609169 9.785926 34 H 2.952385 3.073184 4.322091 4.697091 6.031809 35 H 4.930239 5.374315 6.848116 6.425857 7.132595 36 H 1.084757 2.125565 4.475297 3.907849 4.939746 37 H 4.931716 3.482993 1.079534 2.208832 2.944556 38 H 6.307005 4.852676 2.724092 2.737089 2.160561 39 H 8.228584 6.869504 5.064284 4.650165 3.402000 40 H 6.932058 6.144216 5.894670 4.629252 3.402383 41 H 4.457877 3.726132 4.039133 2.673899 2.143533 42 H 2.759931 4.148478 6.475189 6.206992 7.351379 43 H 3.058105 4.073747 6.035759 6.087756 7.361578 26 27 28 29 30 26 C 0.000000 27 C 1.383308 0.000000 28 C 2.406284 1.398509 0.000000 29 C 2.783511 2.421098 1.397460 0.000000 30 C 2.409038 2.783319 2.406127 1.384279 0.000000 31 C 3.716906 2.452467 1.433680 2.452536 3.717615 32 H 11.926182 13.247718 13.643727 12.776326 11.401904 33 H 11.074009 12.194346 12.174931 11.023226 9.775489 34 H 6.937223 8.214193 8.682743 7.986808 6.666655 35 H 8.197808 9.056221 8.980344 8.024076 7.046207 36 H 6.270638 7.329689 7.304770 6.205589 4.916437 37 H 2.911674 4.247252 5.289129 5.314841 4.316036 38 H 1.083653 2.128539 3.381993 3.867089 3.397527 39 H 2.144391 1.083715 2.155257 3.402928 3.867030 40 H 3.867356 3.403053 2.154160 1.083850 2.145715 41 H 3.387015 3.865788 3.390333 2.143753 1.082518 42 H 8.631835 9.740180 9.747553 8.640767 7.374749 43 H 8.487625 9.693492 9.917348 8.980539 7.666663 31 32 33 34 35 31 C 0.000000 32 H 15.054395 0.000000 33 H 13.461714 4.166414 0.000000 34 H 10.073031 5.610034 6.085574 0.000000 35 H 10.099140 8.022734 6.978528 4.187792 0.000000 36 H 8.618837 6.900858 4.882155 3.961427 5.184953 37 H 6.628403 9.737080 9.759568 5.032321 7.665779 38 H 4.579110 11.772932 11.295606 6.812746 8.525768 39 H 2.673604 14.052565 13.176610 8.981716 9.941224 40 H 2.673768 13.255169 11.196257 8.610058 8.217866 41 H 4.593546 10.782903 8.885257 6.287649 6.416916 42 H 11.050084 5.198669 2.576475 4.789638 6.248969 43 H 11.272788 4.796795 3.545958 4.768897 7.313958 36 37 38 39 40 36 H 0.000000 37 H 5.545741 0.000000 38 H 6.633994 2.243065 0.000000 39 H 8.333258 4.693610 2.450813 0.000000 40 H 6.514200 6.336651 4.950913 4.297951 0.000000 41 H 4.097743 4.789952 4.289928 4.949503 2.475367 42 H 2.495242 7.476680 8.882167 10.717089 8.887289 43 H 3.194507 6.906359 8.551339 10.578026 9.394782 41 42 43 41 H 0.000000 42 H 6.536301 0.000000 43 H 7.010387 1.774698 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): 0.3202128 0.0637647 0.0616383 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 2859.4119878590 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000013 -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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3308 1211. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3308 1211. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000001734 -0.000000889 -0.000002702 2 9 0.000003117 0.000003200 0.000000213 3 9 0.000003059 0.000000185 0.000001112 4 8 0.000000259 -0.000003064 0.000003850 5 1 -0.000000607 0.000000999 -0.000001903 6 7 0.000003981 0.000003229 -0.000000028 7 7 -0.000000738 -0.000004432 0.000004246 8 7 -0.000001220 -0.000002286 -0.000001375 9 7 -0.000000096 -0.000000418 0.000000571 10 7 -0.000001474 0.000000482 0.000002024 11 6 0.000001526 0.000006650 0.000005609 12 6 0.000001023 -0.000004399 -0.000007718 13 6 0.000001461 -0.000001203 -0.000001390 14 6 -0.000003494 0.000001852 -0.000000277 15 6 0.000003207 0.000000772 -0.000003001 16 6 0.000000979 -0.000000021 0.000000922 17 6 -0.000003673 -0.000000297 -0.000001115 18 6 0.000001992 0.000002604 -0.000001147 19 6 0.000003257 -0.000002000 0.000000410 20 6 -0.000003369 0.000002810 0.000002739 21 6 -0.000000296 -0.000001797 0.000001728 22 6 -0.000000953 0.000001208 0.000001793 23 6 0.000000107 -0.000000978 -0.000000634 24 6 -0.000000913 0.000001067 -0.000001313 25 6 -0.000001441 -0.000000936 -0.000000582 26 6 -0.000001251 -0.000000651 0.000000578 27 6 -0.000001454 -0.000001571 -0.000001892 28 6 -0.000000418 -0.000000209 -0.000001022 29 6 0.000000691 -0.000001251 -0.000001798 30 6 -0.000000222 0.000002301 0.000000986 31 6 -0.000000088 -0.000001102 -0.000000767 32 1 0.000000573 0.000001001 0.000000633 33 1 0.000000819 -0.000001135 0.000000053 34 1 0.000000274 0.000001342 -0.000000245 35 1 0.000000919 0.000001699 0.000001027 36 1 0.000000629 -0.000001325 0.000000095 37 1 -0.000001598 0.000000657 -0.000000705 38 1 -0.000001431 0.000000315 -0.000000564 39 1 -0.000001745 -0.000000274 -0.000000495 40 1 0.000000279 -0.000000279 0.000000471 41 1 0.000000011 -0.000000885 0.000000707 42 1 0.000001082 -0.000000421 0.000000766 43 1 -0.000001029 -0.000000554 0.000000140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007718 RMS 0.000001954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006666 RMS 0.000001270 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 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 DE= 9.23D-10 DEPred=-9.96D-11 R=-9.26D+00 Trust test=-9.26D+00 RLast= 3.46D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00106 0.00193 0.00282 0.00313 0.00673 Eigenvalues --- 0.00964 0.01325 0.01465 0.01639 0.01812 Eigenvalues --- 0.01885 0.01929 0.01954 0.01987 0.02043 Eigenvalues --- 0.02098 0.02151 0.02165 0.02170 0.02199 Eigenvalues --- 0.02228 0.02233 0.02242 0.02301 0.02408 Eigenvalues --- 0.02437 0.02530 0.02554 0.02714 0.02786 Eigenvalues --- 0.02932 0.03022 0.03627 0.03982 0.05285 Eigenvalues --- 0.05559 0.05635 0.06220 0.06679 0.06845 Eigenvalues --- 0.07169 0.07597 0.09097 0.09800 0.12500 Eigenvalues --- 0.12925 0.13483 0.15016 0.15723 0.15840 Eigenvalues --- 0.15894 0.15930 0.16001 0.16012 0.16065 Eigenvalues --- 0.16387 0.17402 0.19151 0.20386 0.20784 Eigenvalues --- 0.21851 0.22154 0.22563 0.22757 0.23682 Eigenvalues --- 0.23884 0.24222 0.24232 0.24458 0.24972 Eigenvalues --- 0.25014 0.25385 0.25798 0.26020 0.28076 Eigenvalues --- 0.28695 0.29540 0.29978 0.31539 0.31662 Eigenvalues --- 0.32849 0.33452 0.34347 0.34828 0.34972 Eigenvalues --- 0.35077 0.35296 0.35375 0.35387 0.35436 Eigenvalues --- 0.35479 0.35545 0.35609 0.35724 0.35920 Eigenvalues --- 0.35984 0.36085 0.36354 0.40054 0.41300 Eigenvalues --- 0.42377 0.42770 0.44011 0.45967 0.46138 Eigenvalues --- 0.46893 0.47051 0.48199 0.48977 0.49269 Eigenvalues --- 0.50512 0.50947 0.51356 0.52885 0.53704 Eigenvalues --- 0.55284 0.56214 0.56910 0.59305 0.60850 Eigenvalues --- 0.64519 0.65688 1.29013 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-1.11647356D-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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.05900708D-03 Quartic linear search produced a step of -0.90301. Iteration 1 RMS(Cart)= 0.00008398 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 0.00001 -0.00000 0.00001 3.29531 R2 3.24083 0.00000 0.00000 0.00000 0.00000 3.24083 R3 2.54102 -0.00000 -0.00001 0.00000 -0.00001 2.54101 R4 2.55793 0.00000 0.00001 -0.00000 0.00000 2.55794 R5 1.85483 0.00000 0.00000 -0.00000 0.00000 1.85483 R6 2.60609 0.00000 0.00001 0.00000 0.00001 2.60610 R7 2.55824 -0.00000 -0.00000 0.00000 -0.00000 2.55824 R8 2.49690 -0.00001 -0.00001 0.00000 -0.00001 2.49689 R9 2.56053 -0.00000 -0.00000 0.00000 -0.00000 2.56053 R10 2.49263 0.00000 -0.00000 0.00000 -0.00000 2.49263 R11 2.53143 0.00000 0.00001 -0.00000 0.00001 2.53144 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 -0.00000 -0.00000 0.00000 -0.00000 2.45495 R14 2.60339 -0.00000 -0.00000 0.00000 -0.00000 2.60338 R15 2.18740 0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 0.00000 0.00001 -0.00000 0.00001 2.86523 R19 2.05060 0.00000 0.00000 -0.00000 0.00000 2.05061 R20 2.06492 -0.00000 -0.00000 -0.00000 -0.00000 2.06492 R21 2.96309 0.00000 -0.00002 -0.00000 -0.00003 2.96306 R22 2.77293 -0.00000 0.00000 0.00000 0.00000 2.77293 R23 2.79377 0.00000 0.00000 0.00000 0.00001 2.79377 R24 2.77556 -0.00000 0.00000 0.00000 0.00000 2.77556 R25 2.98647 -0.00000 0.00001 0.00000 0.00001 2.98648 R26 2.54024 0.00000 0.00000 0.00000 0.00000 2.54024 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73280 0.00000 0.00001 -0.00000 0.00001 2.73281 R29 2.54926 0.00000 -0.00000 -0.00000 -0.00001 2.54925 R30 2.05726 0.00000 0.00000 0.00000 0.00000 2.05726 R31 2.51986 -0.00000 -0.00001 -0.00000 -0.00001 2.51985 R32 2.79168 -0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 -0.00000 0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 -0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R41 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70926 0.00000 0.00000 0.00000 0.00000 2.70927 R45 2.61591 -0.00000 -0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55365 -0.00000 -0.00000 0.00000 -0.00000 1.55364 A2 1.86981 -0.00000 -0.00001 -0.00000 -0.00001 1.86980 A3 1.79680 -0.00000 -0.00001 0.00000 -0.00001 1.79678 A4 1.79617 -0.00001 -0.00001 -0.00000 -0.00001 1.79616 A5 1.90786 0.00000 -0.00000 0.00000 -0.00000 1.90786 A6 2.09493 -0.00000 -0.00000 0.00000 -0.00000 2.09492 A7 2.28028 0.00000 0.00001 -0.00000 0.00001 2.28028 A8 1.95486 -0.00000 -0.00000 -0.00000 -0.00000 1.95486 A9 1.99787 0.00001 0.00001 -0.00000 0.00001 1.99789 A10 2.15942 -0.00000 -0.00001 -0.00000 -0.00001 2.15941 A11 2.12590 -0.00000 -0.00001 0.00000 -0.00001 2.12589 A12 1.92604 0.00000 0.00001 -0.00000 0.00001 1.92604 A13 2.21201 -0.00000 -0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 -0.00000 -0.00000 0.00000 -0.00000 2.14513 A15 1.93104 0.00000 0.00001 0.00000 0.00001 1.93105 A16 1.88965 0.00000 0.00000 -0.00000 0.00000 1.88965 A17 1.90191 -0.00000 -0.00000 0.00000 -0.00000 1.90190 A18 1.96151 -0.00000 0.00000 -0.00000 0.00000 1.96151 A19 1.87389 -0.00000 -0.00001 0.00000 -0.00001 1.87389 A20 1.90506 0.00000 0.00000 -0.00000 -0.00000 1.90506 A21 1.97114 -0.00000 -0.00000 0.00000 -0.00000 1.97114 A22 2.00503 0.00000 0.00002 -0.00000 0.00002 2.00505 A23 2.00656 -0.00000 -0.00001 -0.00000 -0.00002 2.00654 A24 2.12704 0.00000 -0.00000 0.00000 -0.00000 2.12704 A25 2.10826 0.00000 -0.00000 -0.00000 -0.00000 2.10826 A26 2.03171 -0.00000 0.00001 0.00000 0.00001 2.03172 A27 2.15128 0.00000 0.00001 0.00000 0.00001 2.15129 A28 1.94692 0.00000 -0.00000 -0.00000 -0.00000 1.94692 A29 2.08078 -0.00000 -0.00001 -0.00000 -0.00002 2.08076 A30 2.10295 0.00000 -0.00001 -0.00000 -0.00001 2.10293 A31 2.10027 0.00000 0.00000 -0.00000 0.00000 2.10028 A32 2.08293 -0.00000 -0.00000 -0.00000 -0.00001 2.08293 A33 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10749 0.00000 0.00001 0.00000 0.00001 2.10750 A35 2.07241 0.00000 0.00000 0.00000 0.00000 2.07241 A36 2.08696 -0.00000 -0.00001 -0.00000 -0.00001 2.08696 A37 2.03472 -0.00000 -0.00001 -0.00000 -0.00001 2.03471 A38 2.06157 -0.00000 -0.00000 0.00000 -0.00000 2.06157 A39 2.17204 0.00000 0.00000 -0.00000 0.00000 2.17204 A40 2.12813 0.00000 0.00001 0.00000 0.00002 2.12815 A41 2.05349 -0.00000 -0.00000 0.00000 -0.00000 2.05348 A42 2.11353 0.00000 0.00001 0.00000 0.00001 2.11355 A43 2.10865 -0.00000 -0.00001 -0.00000 -0.00001 2.10864 A44 2.18929 -0.00000 -0.00000 0.00000 0.00000 2.18929 A45 2.02630 0.00000 0.00000 -0.00000 0.00000 2.02630 A46 2.14648 -0.00000 -0.00001 -0.00001 -0.00001 2.14646 A47 1.92983 0.00000 0.00001 -0.00000 0.00001 1.92983 A48 1.94078 0.00000 0.00000 0.00000 0.00001 1.94079 A49 1.98895 0.00000 0.00000 -0.00000 0.00000 1.98896 A50 2.19490 -0.00000 -0.00001 -0.00000 -0.00001 2.19489 A51 2.09905 0.00000 0.00000 0.00000 0.00000 2.09905 A52 1.93382 0.00000 0.00000 -0.00000 0.00000 1.93382 A53 2.10020 0.00000 0.00000 0.00000 0.00000 2.10020 A54 2.24915 -0.00000 -0.00001 0.00000 -0.00001 2.24914 A55 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07771 -0.00000 -0.00000 0.00000 0.00000 2.07771 A57 2.21203 -0.00000 -0.00000 -0.00000 -0.00000 2.21203 A58 2.12019 -0.00000 0.00000 -0.00000 -0.00000 2.12019 A59 2.08866 0.00000 -0.00000 0.00000 -0.00000 2.08866 A60 2.07433 0.00000 0.00000 0.00000 0.00000 2.07433 A61 2.10874 -0.00000 -0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 0.00000 0.00000 0.00000 0.00000 2.10157 A63 2.07288 -0.00000 -0.00000 0.00000 -0.00000 2.07288 A64 2.09030 -0.00000 -0.00000 -0.00000 -0.00000 2.09030 A65 2.09876 0.00000 0.00000 -0.00000 0.00000 2.09876 A66 2.09412 0.00000 -0.00000 0.00000 -0.00000 2.09412 A67 2.09399 0.00000 0.00000 0.00000 0.00000 2.09399 A68 2.09391 -0.00000 -0.00000 0.00000 -0.00000 2.09391 A69 2.09528 -0.00000 0.00000 -0.00000 -0.00000 2.09528 A70 2.09018 0.00000 0.00000 -0.00000 0.00000 2.09018 A71 2.09369 -0.00000 -0.00000 0.00000 -0.00000 2.09369 A72 2.09932 0.00000 0.00000 -0.00000 0.00000 2.09932 A73 2.10883 -0.00000 -0.00000 -0.00000 -0.00000 2.10883 A74 2.07645 0.00000 -0.00000 0.00000 -0.00000 2.07645 A75 2.09790 0.00000 0.00000 -0.00000 0.00000 2.09791 A76 3.14156 0.00000 -0.00000 0.00001 0.00000 3.14156 A77 3.14185 -0.00000 -0.00000 -0.00000 -0.00001 3.14184 D1 0.00921 -0.00000 -0.00001 0.00000 -0.00000 0.00921 D2 3.12517 0.00000 0.00000 0.00001 0.00001 3.12519 D3 -0.00785 0.00000 0.00001 -0.00000 0.00001 -0.00784 D4 3.14003 -0.00000 -0.00000 -0.00000 -0.00000 3.14003 D5 -0.81319 -0.00000 -0.00005 -0.00000 -0.00005 -0.81324 D6 1.73359 -0.00000 -0.00003 0.00000 -0.00003 1.73356 D7 2.95457 -0.00000 -0.00002 0.00000 -0.00002 2.95455 D8 -0.00819 -0.00000 -0.00001 0.00000 -0.00001 -0.00820 D9 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D10 0.00769 0.00000 -0.00000 -0.00000 -0.00000 0.00769 D11 -3.13187 0.00000 0.00001 -0.00000 0.00001 -3.13187 D12 -0.00008 -0.00000 -0.00001 0.00000 -0.00001 -0.00009 D13 3.12645 0.00000 0.00004 0.00000 0.00005 3.12650 D14 0.00523 0.00000 0.00001 -0.00000 0.00001 0.00525 D15 -3.13693 -0.00000 0.00001 -0.00000 0.00000 -3.13693 D16 -0.00507 0.00000 0.00001 0.00000 0.00001 -0.00506 D17 3.13459 0.00000 0.00000 -0.00000 0.00000 3.13459 D18 -3.12948 -0.00000 -0.00006 -0.00000 -0.00006 -3.12954 D19 0.01018 -0.00000 -0.00006 -0.00001 -0.00007 0.01011 D20 -0.87103 0.00000 0.00003 -0.00001 0.00002 -0.87101 D21 -3.02770 -0.00000 0.00003 -0.00001 0.00002 -3.02768 D22 1.18538 -0.00000 0.00003 -0.00001 0.00002 1.18540 D23 2.25183 0.00000 0.00011 -0.00000 0.00010 2.25193 D24 0.09516 -0.00000 0.00010 -0.00000 0.00010 0.09526 D25 -1.97494 0.00000 0.00010 -0.00000 0.00010 -1.97484 D26 -0.00786 0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D27 -3.12537 -0.00000 -0.00001 -0.00001 -0.00002 -3.12539 D28 0.00161 0.00000 0.00001 -0.00000 0.00001 0.00161 D29 -3.14061 0.00000 0.00001 0.00001 0.00001 -3.14060 D30 1.15001 -0.00000 -0.00002 -0.00000 -0.00002 1.14998 D31 -1.34985 -0.00000 -0.00005 -0.00000 -0.00005 -1.34989 D32 -2.65839 -0.00000 -0.00005 -0.00000 -0.00006 -2.65845 D33 -3.01854 0.00000 -0.00001 -0.00000 -0.00002 -3.01855 D34 0.76480 -0.00000 -0.00004 -0.00000 -0.00004 0.76476 D35 -0.54375 -0.00000 -0.00005 -0.00001 -0.00005 -0.54380 D36 -0.92348 0.00000 -0.00002 -0.00000 -0.00002 -0.92350 D37 2.85986 -0.00000 -0.00004 -0.00000 -0.00005 2.85981 D38 1.55131 -0.00000 -0.00005 -0.00001 -0.00006 1.55125 D39 -0.03816 -0.00000 -0.00000 0.00001 0.00000 -0.03816 D40 -2.56365 -0.00000 -0.00004 -0.00000 -0.00004 -2.56369 D41 2.45033 -0.00000 0.00002 0.00001 0.00002 2.45035 D42 -0.07516 -0.00000 -0.00002 -0.00000 -0.00002 -0.07518 D43 0.10056 -0.00000 -0.00004 -0.00001 -0.00005 0.10050 D44 2.67383 -0.00000 -0.00003 -0.00000 -0.00003 2.67379 D45 -2.36169 -0.00000 -0.00001 -0.00001 -0.00002 -2.36171 D46 0.21158 0.00000 -0.00000 0.00000 0.00000 0.21158 D47 -2.85270 -0.00000 -0.00004 -0.00002 -0.00006 -2.85276 D48 0.30333 -0.00000 -0.00004 -0.00001 -0.00005 0.30328 D49 -0.25740 0.00000 -0.00001 -0.00001 -0.00002 -0.25742 D50 2.89863 0.00000 -0.00000 -0.00001 -0.00001 2.89862 D51 2.32174 0.00000 -0.00005 -0.00002 -0.00007 2.32167 D52 -0.80542 0.00000 -0.00004 -0.00002 -0.00006 -0.80548 D53 0.03064 -0.00000 0.00005 0.00002 0.00007 0.03071 D54 3.04225 -0.00000 0.00004 0.00002 0.00005 3.04230 D55 -2.52083 -0.00000 0.00001 0.00001 0.00002 -2.52081 D56 0.49078 -0.00000 -0.00000 0.00001 0.00001 0.49078 D57 1.19131 0.00000 0.00005 0.00002 0.00008 1.19138 D58 -2.08027 0.00000 0.00004 0.00002 0.00006 -2.08021 D59 -0.21490 0.00000 0.00002 0.00000 0.00003 -0.21488 D60 -2.56673 -0.00000 0.00002 0.00000 0.00002 -2.56671 D61 2.31338 -0.00000 -0.00002 -0.00001 -0.00002 2.31335 D62 -0.03845 -0.00000 -0.00002 -0.00001 -0.00003 -0.03848 D63 3.13313 -0.00000 0.00000 0.00000 0.00001 3.13313 D64 -0.20401 -0.00000 0.00000 0.00000 0.00001 -0.20400 D65 -0.02304 -0.00000 0.00000 -0.00000 -0.00000 -0.02304 D66 2.92301 -0.00000 -0.00000 -0.00000 -0.00000 2.92300 D67 -2.84902 -0.00000 0.00000 0.00001 0.00001 -2.84900 D68 0.46865 0.00000 0.00003 0.00001 0.00004 0.46869 D69 0.48419 -0.00000 0.00000 0.00001 0.00001 0.48420 D70 -2.48132 0.00000 0.00003 0.00000 0.00003 -2.48129 D71 -0.25701 0.00000 -0.00001 -0.00001 -0.00002 -0.25703 D72 2.69613 -0.00000 -0.00004 -0.00001 -0.00005 2.69608 D73 2.76702 0.00000 -0.00001 -0.00000 -0.00001 2.76701 D74 -0.24009 0.00000 0.00001 0.00000 0.00001 -0.24008 D75 -0.09112 -0.00000 -0.00002 0.00002 0.00000 -0.09112 D76 3.02335 0.00000 -0.00001 0.00003 0.00002 3.02337 D77 1.24788 -0.00000 -0.00004 0.00001 -0.00003 1.24786 D78 -1.92083 0.00000 -0.00003 0.00002 -0.00001 -1.92084 D79 -2.68771 -0.00000 -0.00003 0.00001 -0.00002 -2.68773 D80 0.42676 0.00000 -0.00002 0.00002 -0.00000 0.42676 D81 0.00535 -0.00000 -0.00001 0.00000 -0.00001 0.00534 D82 -3.13556 -0.00000 -0.00001 -0.00000 -0.00001 -3.13558 D83 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D84 -0.00094 0.00000 0.00001 -0.00000 0.00000 -0.00094 D85 3.14129 0.00000 -0.00002 -0.00001 -0.00003 3.14125 D86 -0.00031 -0.00000 -0.00002 -0.00001 -0.00004 -0.00035 D87 -0.00101 -0.00000 -0.00003 -0.00001 -0.00003 -0.00104 D88 3.14058 -0.00000 -0.00003 -0.00001 -0.00003 3.14054 D89 -3.14151 0.00000 0.00000 0.00000 0.00001 -3.14150 D90 0.00025 0.00000 -0.00000 0.00000 -0.00000 0.00025 D91 0.00010 0.00000 0.00000 0.00000 0.00001 0.00010 D92 -3.14133 0.00000 -0.00000 0.00000 0.00000 -3.14133 D93 -3.14144 0.00000 0.00000 -0.00000 0.00000 -3.14144 D94 0.00010 -0.00000 -0.00000 -0.00000 -0.00001 0.00009 D95 0.00014 0.00000 0.00000 -0.00000 0.00000 0.00014 D96 -3.14151 -0.00000 -0.00000 -0.00000 -0.00001 -3.14151 D97 -0.00022 -0.00000 -0.00001 -0.00000 -0.00001 -0.00023 D98 3.14150 -0.00000 -0.00000 -0.00000 -0.00001 3.14149 D99 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14120 D100 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D104 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D105 0.00012 0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14158 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00025 -0.00000 -0.00000 -0.00000 -0.00001 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14149 -0.00000 -0.00000 -0.00000 -0.00001 3.14148 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000521 0.000006 NO RMS Displacement 0.000084 0.000004 NO Predicted change in Energy=-9.845624D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733008 5.276207 7.319071 2 9 0 -1.124212 7.878441 3.771833 3 9 0 3.834162 9.718467 3.960918 4 8 0 3.139136 5.677423 4.877602 5 1 0 3.376313 5.429707 3.957930 6 7 0 5.318600 7.406521 0.969535 7 7 0 4.495082 6.001968 2.519029 8 7 0 4.997052 7.113091 3.110119 9 7 0 2.016977 7.547536 8.471806 10 7 0 -0.448166 9.374193 15.437701 11 6 0 4.708243 6.228163 1.237125 12 6 0 5.478253 7.936421 2.169348 13 6 0 4.934065 7.260078 4.554951 14 6 0 3.530434 6.987298 5.059256 15 6 0 2.380821 8.044517 4.920504 16 6 0 1.044596 7.520281 4.566466 17 6 0 0.090866 8.347848 4.105479 18 6 0 0.283479 9.778378 4.193829 19 6 0 1.558951 10.217539 4.182606 20 6 0 2.589612 9.395877 4.384318 21 6 0 3.039601 7.615144 6.291359 22 6 0 2.290499 6.927903 7.363244 23 6 0 1.090017 5.482128 8.895550 24 6 0 1.333207 6.743665 9.357343 25 6 0 0.942605 7.293539 10.668626 26 6 0 0.246673 6.522418 11.606430 27 6 0 -0.113153 7.052109 12.832599 28 6 0 0.221085 8.374180 13.142831 29 6 0 0.916037 9.154786 12.215148 30 6 0 1.270734 8.614339 10.991086 31 6 0 -0.149304 8.927533 14.412499 32 1 0 4.413386 5.519014 0.476968 33 1 0 5.925085 8.892311 2.399079 34 1 0 0.837684 6.466697 4.694729 35 1 0 -0.579312 10.398611 4.430630 36 1 0 3.646663 8.420302 6.691226 37 1 0 0.580429 4.667284 9.387223 38 1 0 -0.020190 5.496158 11.383101 39 1 0 -0.652069 6.446646 13.551921 40 1 0 1.174914 10.179368 12.455870 41 1 0 1.808983 9.212624 10.267079 42 1 0 5.278743 8.256692 4.810829 43 1 0 5.595410 6.522594 5.016206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245781 0.000000 3 F 5.951950 5.292157 0.000000 4 O 2.845864 4.923753 4.201596 0.000000 5 H 3.744500 5.126954 4.313131 0.981535 0.000000 6 N 7.596796 7.041691 4.061652 4.797169 4.075632 7 N 5.585354 6.055339 4.040819 2.739851 1.910383 8 N 5.634128 6.204312 2.977273 2.938876 2.485832 9 N 2.562884 5.662712 5.325713 4.204149 5.167985 10 N 9.352174 11.780780 12.254526 11.749491 12.726772 11 C 6.837273 6.570060 4.512791 4.002309 3.132786 12 C 6.900959 6.794399 3.014705 4.231924 3.728376 13 C 4.671495 6.139900 2.757960 2.414678 2.476546 14 C 3.356387 4.910938 2.959372 1.379088 1.913834 15 C 3.719722 3.692192 2.415598 2.485964 2.958848 16 C 3.617542 2.337402 3.602831 2.807139 3.190254 17 C 4.739070 1.344647 3.988955 4.125445 4.396758 18 C 5.669022 2.401965 3.558818 5.043824 5.341555 19 C 5.855294 3.583222 2.339830 4.857228 5.126073 20 C 5.130129 4.058354 1.353601 3.791069 4.065859 21 C 2.869495 4.873876 3.238248 2.400704 3.214716 22 C 1.743802 5.045988 4.663257 2.909004 3.875531 23 C 1.714972 6.074340 7.058860 4.514526 5.441506 24 C 2.543192 6.206814 6.650235 4.946346 5.920678 25 C 3.989221 7.223545 7.696410 6.400980 7.377685 26 C 4.705708 8.068397 9.029876 7.372754 8.335959 27 C 6.079567 9.154373 10.069632 8.703398 9.673071 28 C 6.767535 9.480041 9.958361 9.170689 10.148289 29 C 6.299396 8.779592 8.772999 8.418659 9.386736 30 C 4.984026 7.641657 7.563962 7.034990 8.002538 31 C 8.197073 10.736611 11.212900 10.596760 11.574229 32 H 7.352398 6.862072 5.487150 4.584145 3.633263 33 H 7.406486 7.252928 2.737486 4.923423 4.573388 34 H 3.017622 2.587237 4.482339 2.439893 2.839517 35 H 6.318935 2.661238 4.490210 6.026298 6.368707 36 H 3.733844 5.619405 3.029022 3.327191 4.060499 37 H 2.444684 6.689539 8.096050 5.282428 6.154306 38 H 4.431526 8.051430 9.368710 7.234343 8.165403 39 H 6.775466 9.895609 11.082348 9.497829 10.454984 40 H 7.123142 9.273227 8.913375 9.030827 9.981003 41 H 4.918526 7.250648 6.642658 6.581294 7.521459 42 H 5.267523 6.497724 2.223949 3.351866 3.512622 43 H 4.666349 6.967073 3.798583 2.601309 2.690490 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184397 1.354974 0.000000 9 N 8.197845 6.630636 6.149575 0.000000 10 N 15.698889 14.237263 13.665001 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830981 15.431863 12 C 1.321300 2.197955 1.339581 7.200878 14.602699 13 C 3.608950 2.433212 1.453655 4.892218 12.323641 14 C 4.483202 2.890358 2.442525 3.774907 11.368318 15 C 4.964648 3.795943 3.315073 3.604320 10.971902 16 C 5.587304 4.289886 4.231862 4.024667 11.128750 17 C 6.168423 5.236133 5.156164 4.838927 11.391365 18 C 6.432279 5.899476 5.522314 5.126671 11.274898 19 C 5.688638 5.399943 4.754825 5.073060 11.463721 20 C 4.802671 4.316101 3.553935 4.522370 11.463239 21 C 5.793027 4.353301 3.768814 2.409291 9.945569 22 C 7.090697 5.402218 5.044680 1.299104 8.870258 23 C 9.187269 7.247394 7.169113 2.303199 7.766203 24 C 9.310105 7.570343 7.251761 1.377652 6.860300 25 C 10.641168 8.983550 8.579168 2.458619 5.385856 26 C 11.817344 10.044934 9.752041 3.743088 4.826391 27 C 13.052273 11.344970 10.983830 4.878465 3.505833 28 C 13.232919 11.694426 11.182822 5.072183 2.591207 29 C 12.202574 10.805764 10.184535 4.219944 3.506285 30 C 10.875455 9.433803 8.845837 2.835792 4.827461 31 C 14.591940 13.099003 12.550736 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589245 16.196315 33 H 2.149183 3.226976 2.128954 7.345729 14.520888 34 H 5.902452 4.280911 4.497683 4.101860 11.203499 35 H 7.464392 6.980986 6.605621 5.585736 11.055417 36 H 6.046559 4.896466 4.044339 2.566722 9.704553 37 H 10.040476 8.017355 8.055468 3.346268 7.734422 38 H 11.857255 9.960687 9.809659 4.102906 5.626909 39 H 13.960182 12.182594 11.890666 5.843230 3.488305 40 H 12.521769 11.278962 10.552434 4.848543 3.489127 41 H 10.100680 8.806572 8.111344 2.457394 5.644125 42 H 3.934453 3.309116 2.068717 4.954268 12.123394 43 H 4.151324 2.778068 2.083240 5.079062 12.379983 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481926 2.538638 0.000000 14 C 4.070897 3.611980 1.516217 0.000000 15 C 4.720520 4.144228 2.695928 1.567984 0.000000 16 C 5.116287 5.057338 3.898181 2.589653 1.478400 17 C 5.834440 5.739496 4.984160 3.819871 2.449525 18 C 6.397238 5.871712 5.300962 4.368273 2.816589 19 C 5.874438 4.961616 4.502956 3.884548 2.437619 20 C 4.942451 3.921778 3.176037 2.672440 1.468762 21 C 5.500305 4.800126 2.594259 1.467374 1.580378 22 C 6.623024 6.177009 3.871084 2.617122 2.687371 23 C 8.502917 8.397736 6.064537 4.789397 4.902348 24 C 8.808776 8.382800 6.024602 4.833292 4.740807 25 C 10.211183 9.655212 7.301363 6.185117 5.972717 26 C 11.292240 10.882433 8.499362 7.339257 7.181434 27 C 12.584902 12.072727 9.697274 8.585149 8.355001 28 C 12.902938 12.175663 9.859264 8.844174 8.507632 29 C 11.977601 11.100285 8.855117 7.920851 7.522641 30 C 10.613673 9.797236 7.528469 6.552871 6.197496 31 C 14.299400 13.510975 11.215717 10.236608 9.863023 32 H 1.080589 3.137188 4.464567 4.892119 5.500409 33 H 3.150956 1.079889 2.879946 4.054623 4.431494 34 H 5.195493 5.483841 4.174844 2.766731 2.218505 35 H 7.453144 6.918806 6.345328 5.377940 3.813676 36 H 5.973244 4.902677 2.750854 2.174934 2.208852 37 H 9.268187 9.315238 7.001970 5.728551 5.882066 38 H 11.217608 11.003681 8.618566 7.404150 7.350112 39 H 13.432605 13.013963 10.621301 9.482141 9.287249 40 H 12.407928 11.373745 9.223773 8.393312 7.924238 41 H 9.942474 8.981396 6.797572 5.919197 5.502485 42 H 4.148706 2.668295 1.085134 2.174779 2.907747 43 H 3.892969 3.180759 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446140 0.000000 19 C 2.772564 2.378438 1.349006 0.000000 20 C 2.436825 2.723940 2.345388 1.333447 0.000000 21 C 2.638996 3.742989 4.083555 3.662188 2.647698 22 C 3.118517 4.179433 4.711531 4.633931 3.879995 23 C 4.785091 5.670577 6.419849 6.697452 6.157713 24 C 4.861988 5.630177 6.080566 6.236719 5.774405 25 C 6.107223 6.701636 6.966482 7.141296 6.828249 26 C 7.154964 7.721447 8.096252 8.395782 8.118192 27 C 8.359935 8.825145 9.067426 9.361531 9.174511 28 C 8.658022 9.038328 9.058714 9.245187 9.130462 29 C 7.822434 8.191385 8.070351 8.128008 8.011297 30 C 6.521031 6.991043 6.966517 7.000622 6.782302 31 C 10.017491 10.326102 10.263161 10.451457 10.406029 32 H 5.663728 6.312890 7.000955 6.629909 5.798586 33 H 5.513548 6.102979 5.986147 4.899012 3.914093 34 H 1.081342 2.108004 3.394889 3.853739 3.427200 35 H 3.307615 2.181855 1.088656 2.160202 3.324110 36 H 3.477843 4.397161 4.403677 3.725825 2.718626 37 H 5.620920 6.456241 7.292655 7.671432 7.171155 38 H 7.190087 7.817177 8.373485 8.753985 8.426259 39 H 9.207050 9.664460 9.977454 10.338874 10.161270 40 H 8.326489 8.617346 8.319662 8.282260 8.231961 41 H 5.995440 6.454850 6.287417 6.171968 5.937158 42 H 4.304651 5.236401 5.258220 4.251640 2.951453 43 H 4.680551 5.870348 6.284349 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023624 2.507569 1.399437 27 C 7.283179 5.975518 4.405997 3.776837 2.419854 28 C 7.447338 6.306966 5.211372 4.269111 2.794649 29 C 6.478526 5.512634 4.953627 3.762258 2.420057 30 C 5.120031 4.128586 3.772887 2.484439 1.398628 31 C 8.822948 7.722898 6.621439 5.702782 4.228332 32 H 6.331524 7.342508 9.050894 9.478836 10.911698 33 H 5.010690 6.458486 8.787000 8.609266 9.786040 34 H 2.952388 3.073166 4.322031 4.697044 6.031760 35 H 4.930166 5.374184 6.847918 6.425641 7.132342 36 H 1.084756 2.125569 4.475304 3.907859 4.939760 37 H 4.931712 3.482992 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724089 2.737088 2.160561 39 H 8.228583 6.869501 5.064282 4.650164 3.402000 40 H 6.932063 6.144216 5.894671 4.629252 3.402384 41 H 4.457883 3.726133 4.039134 2.673900 2.143534 42 H 2.759947 4.148506 6.475228 6.207035 7.351431 43 H 3.058078 4.073733 6.035764 6.087752 7.361576 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421101 1.397462 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452470 1.433682 2.452539 3.717616 32 H 11.926159 13.247700 13.643733 12.776352 11.401929 33 H 11.074117 12.194466 12.175068 11.023369 9.775624 34 H 6.937148 8.214118 8.682690 7.986781 6.666634 35 H 8.197514 9.055908 8.980056 8.023833 7.045984 36 H 6.270656 7.329709 7.304787 6.205602 4.916450 37 H 2.911666 4.247241 5.289120 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155259 3.402931 3.867033 40 H 3.867358 3.403056 2.154160 1.083851 2.145714 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631896 9.740244 9.747613 8.640817 7.374796 43 H 8.487641 9.693507 9.917347 8.980520 7.666643 31 32 33 34 35 31 C 0.000000 32 H 15.054407 0.000000 33 H 13.461861 4.166398 0.000000 34 H 10.072980 5.610103 6.085659 0.000000 35 H 10.098846 8.023027 6.978776 4.187789 0.000000 36 H 8.618857 6.900895 4.882267 3.961430 5.184869 37 H 6.628396 9.737025 9.759629 5.032253 7.665568 38 H 4.579111 11.772886 11.295698 6.812651 8.525463 39 H 2.673606 14.052535 13.176726 8.981627 9.940889 40 H 2.673769 13.255214 11.196414 8.610050 8.217655 41 H 4.593547 10.782948 8.885399 6.287657 6.416749 42 H 11.050148 5.198661 2.576492 4.789630 6.248934 43 H 11.272790 4.796773 3.545927 4.768902 7.313932 36 37 38 39 40 36 H 0.000000 37 H 5.545749 0.000000 38 H 6.634012 2.243056 0.000000 39 H 8.333279 4.693601 2.450812 0.000000 40 H 6.514213 6.336645 4.950915 4.297954 0.000000 41 H 4.097751 4.789948 4.289930 4.949505 2.475367 42 H 2.495265 7.476722 8.882228 10.717158 8.887336 43 H 3.194465 6.906374 8.551367 10.578053 9.394753 41 42 43 41 H 0.000000 42 H 6.536337 0.000000 43 H 7.010347 1.774698 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): 0.3202123 0.0637648 0.0616383 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 2859.4100939988 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000027 0.000020 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. B after Tr= 0.000026 -0.000022 0.000018 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 107. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 1190 248. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 87. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1930 31. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000001119 -0.000000071 -0.000000560 2 9 0.000000733 0.000001963 -0.000000437 3 9 0.000001502 0.000000000 0.000000627 4 8 -0.000000330 0.000000014 -0.000000380 5 1 -0.000000400 -0.000000007 -0.000000158 6 7 0.000000985 -0.000000073 0.000000387 7 7 0.000000255 0.000000101 0.000000122 8 7 0.000000399 -0.000000494 0.000000501 9 7 -0.000000387 -0.000000221 0.000000096 10 7 -0.000000619 -0.000000767 -0.000000239 11 6 0.000000190 -0.000000028 0.000000173 12 6 0.000000817 -0.000000531 0.000000634 13 6 0.000000317 -0.000000608 0.000000150 14 6 -0.000000114 -0.000000484 0.000000218 15 6 0.000000648 0.000000408 0.000000102 16 6 0.000000205 0.000000951 -0.000000201 17 6 0.000000740 0.000001172 -0.000000178 18 6 0.000001534 0.000001452 -0.000000018 19 6 0.000001557 0.000000652 0.000000492 20 6 0.000000686 0.000000328 0.000000427 21 6 0.000000150 -0.000000039 0.000000005 22 6 -0.000000354 -0.000000252 0.000000084 23 6 -0.000000938 0.000000095 -0.000000588 24 6 -0.000000799 -0.000000032 -0.000000407 25 6 -0.000000657 -0.000000215 -0.000000281 26 6 -0.000001250 -0.000000017 -0.000000654 27 6 -0.000001144 0.000000028 -0.000000312 28 6 -0.000000753 -0.000000475 -0.000000003 29 6 -0.000000296 -0.000000569 0.000000330 30 6 -0.000000150 -0.000000622 0.000000080 31 6 -0.000000581 -0.000000336 -0.000000245 32 1 0.000000154 0.000000293 -0.000000082 33 1 0.000001240 -0.000000661 0.000000884 34 1 -0.000000099 0.000000943 -0.000000446 35 1 0.000001487 0.000001548 0.000000066 36 1 0.000000316 -0.000000477 0.000000522 37 1 -0.000001509 0.000000178 -0.000000815 38 1 -0.000001631 0.000000042 -0.000000791 39 1 -0.000001547 -0.000000076 -0.000000691 40 1 0.000000167 -0.000000710 0.000000366 41 1 0.000000144 -0.000000517 0.000000203 42 1 0.000000606 -0.000000828 0.000000665 43 1 -0.000000155 -0.000001055 0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001963 RMS 0.000000664 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 0.000000088 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 111 116 117 118 124 160 208 209 DE= -9.48D-10 DEPred=-9.85D-10 R= 9.63D-01 Trust test= 9.63D-01 RLast= 3.51D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00023 0.00166 0.00240 0.00384 0.00718 Eigenvalues --- 0.00982 0.01364 0.01408 0.01590 0.01788 Eigenvalues --- 0.01814 0.01884 0.01951 0.02014 0.02038 Eigenvalues --- 0.02103 0.02141 0.02159 0.02171 0.02191 Eigenvalues --- 0.02214 0.02230 0.02237 0.02285 0.02407 Eigenvalues --- 0.02430 0.02521 0.02561 0.02699 0.02766 Eigenvalues --- 0.02875 0.03058 0.03685 0.03874 0.05306 Eigenvalues --- 0.05566 0.05620 0.06113 0.06768 0.06878 Eigenvalues --- 0.07283 0.07648 0.09094 0.09717 0.12450 Eigenvalues --- 0.12733 0.13239 0.14952 0.15724 0.15846 Eigenvalues --- 0.15929 0.15938 0.15999 0.16011 0.16035 Eigenvalues --- 0.16321 0.17389 0.18667 0.20370 0.20830 Eigenvalues --- 0.21995 0.22201 0.22524 0.22871 0.23585 Eigenvalues --- 0.23894 0.24132 0.24225 0.24461 0.24974 Eigenvalues --- 0.25049 0.25275 0.25664 0.25855 0.27808 Eigenvalues --- 0.28707 0.29591 0.29991 0.31345 0.31861 Eigenvalues --- 0.33102 0.33405 0.34367 0.34742 0.35001 Eigenvalues --- 0.35105 0.35256 0.35384 0.35408 0.35472 Eigenvalues --- 0.35483 0.35556 0.35670 0.35721 0.35930 Eigenvalues --- 0.35994 0.36136 0.36284 0.40070 0.41465 Eigenvalues --- 0.42691 0.42769 0.44751 0.46083 0.46212 Eigenvalues --- 0.46874 0.47060 0.48348 0.48640 0.49476 Eigenvalues --- 0.50820 0.50990 0.51345 0.52922 0.53761 Eigenvalues --- 0.55520 0.56854 0.57284 0.60005 0.60888 Eigenvalues --- 0.64597 0.65662 1.33910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-1.74300916D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74287 0.25713 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00037849 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 -0.00000 0.00001 0.00001 3.29532 R2 3.24083 -0.00000 -0.00000 -0.00000 -0.00001 3.24082 R3 2.54101 -0.00000 0.00000 -0.00000 -0.00000 2.54101 R4 2.55794 0.00000 -0.00000 0.00001 0.00001 2.55794 R5 1.85483 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60610 0.00000 -0.00000 0.00000 -0.00000 2.60610 R7 2.55824 0.00000 0.00000 0.00001 0.00001 2.55824 R8 2.49689 0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56053 -0.00000 0.00000 -0.00001 -0.00001 2.56052 R10 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53144 -0.00000 -0.00000 0.00000 -0.00000 2.53144 R12 2.74701 -0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60338 -0.00000 0.00000 -0.00001 -0.00001 2.60338 R15 2.18740 -0.00000 -0.00000 -0.00001 -0.00001 2.18739 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86523 0.00000 -0.00000 0.00000 -0.00000 2.86523 R19 2.05061 0.00000 -0.00000 0.00000 0.00000 2.05061 R20 2.06492 0.00000 0.00000 0.00000 0.00001 2.06493 R21 2.96306 0.00000 0.00001 0.00001 0.00001 2.96307 R22 2.77293 0.00000 -0.00000 -0.00000 -0.00000 2.77293 R23 2.79377 0.00000 -0.00000 -0.00001 -0.00002 2.79376 R24 2.77556 0.00000 -0.00000 -0.00001 -0.00001 2.77555 R25 2.98648 0.00000 -0.00000 0.00002 0.00001 2.98650 R26 2.54024 -0.00000 -0.00000 -0.00000 -0.00000 2.54024 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73281 0.00000 -0.00000 0.00000 -0.00000 2.73281 R29 2.54925 -0.00000 0.00000 0.00001 0.00001 2.54926 R30 2.05726 0.00000 -0.00000 0.00000 0.00000 2.05727 R31 2.51985 -0.00000 0.00000 0.00000 0.00000 2.51985 R32 2.79168 0.00000 0.00000 -0.00000 0.00000 2.79168 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04990 R34 2.57992 -0.00000 -0.00000 0.00000 0.00000 2.57992 R35 2.04002 -0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 -0.00000 -0.00001 -0.00001 2.64301 R39 2.61407 0.00000 0.00000 0.00001 0.00001 2.61408 R40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R41 2.64280 -0.00000 -0.00000 -0.00001 -0.00001 2.64279 R42 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04792 R43 2.64082 -0.00000 -0.00000 -0.00000 -0.00000 2.64082 R44 2.70927 -0.00000 -0.00000 0.00000 0.00000 2.70927 R45 2.61590 0.00000 0.00000 0.00001 0.00001 2.61591 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 -0.00000 0.00000 -0.00001 -0.00001 1.55363 A2 1.86980 0.00000 0.00000 0.00001 0.00001 1.86981 A3 1.79678 -0.00000 0.00000 -0.00002 -0.00001 1.79677 A4 1.79616 0.00000 0.00000 -0.00000 -0.00000 1.79616 A5 1.90786 -0.00000 0.00000 -0.00000 -0.00000 1.90786 A6 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 0.00000 -0.00000 0.00001 0.00000 2.28028 A8 1.95486 -0.00000 0.00000 0.00000 0.00000 1.95486 A9 1.99789 -0.00000 -0.00000 0.00001 0.00001 1.99789 A10 2.15941 0.00000 0.00000 -0.00001 -0.00001 2.15940 A11 2.12589 0.00000 0.00000 -0.00000 0.00000 2.12589 A12 1.92604 0.00000 -0.00000 0.00001 0.00001 1.92605 A13 2.21201 0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 -0.00000 0.00000 -0.00001 -0.00001 2.14512 A15 1.93105 -0.00000 -0.00000 -0.00000 -0.00001 1.93104 A16 1.88965 0.00000 -0.00000 0.00001 0.00001 1.88966 A17 1.90190 0.00000 0.00000 -0.00001 -0.00001 1.90190 A18 1.96151 0.00000 -0.00000 0.00000 0.00000 1.96152 A19 1.87389 0.00000 0.00000 -0.00001 -0.00000 1.87388 A20 1.90506 -0.00000 0.00000 0.00001 0.00001 1.90507 A21 1.97114 -0.00000 0.00000 -0.00001 -0.00001 1.97113 A22 2.00505 0.00000 -0.00000 0.00001 0.00001 2.00505 A23 2.00654 0.00000 0.00000 -0.00000 0.00000 2.00655 A24 2.12704 -0.00000 0.00000 -0.00001 -0.00001 2.12704 A25 2.10826 -0.00000 0.00000 0.00002 0.00002 2.10828 A26 2.03172 -0.00000 -0.00000 -0.00002 -0.00002 2.03170 A27 2.15129 0.00000 -0.00000 0.00000 -0.00000 2.15129 A28 1.94692 -0.00000 0.00000 0.00001 0.00001 1.94693 A29 2.08076 0.00000 0.00000 0.00003 0.00004 2.08080 A30 2.10293 0.00000 0.00000 -0.00003 -0.00003 2.10291 A31 2.10028 -0.00000 -0.00000 0.00000 0.00000 2.10028 A32 2.08293 0.00000 0.00000 0.00001 0.00001 2.08293 A33 2.09989 0.00000 -0.00000 -0.00001 -0.00001 2.09988 A34 2.10750 -0.00000 -0.00000 -0.00001 -0.00001 2.10749 A35 2.07241 0.00000 -0.00000 0.00000 0.00000 2.07241 A36 2.08696 0.00000 0.00000 0.00000 0.00000 2.08696 A37 2.03471 0.00000 0.00000 0.00002 0.00003 2.03474 A38 2.06157 -0.00000 0.00000 -0.00002 -0.00002 2.06155 A39 2.17204 0.00000 -0.00000 -0.00001 -0.00001 2.17203 A40 2.12815 -0.00000 -0.00000 -0.00003 -0.00004 2.12811 A41 2.05348 0.00000 0.00000 -0.00002 -0.00002 2.05347 A42 2.11355 -0.00000 -0.00000 -0.00002 -0.00002 2.11352 A43 2.10864 0.00000 0.00000 0.00004 0.00004 2.10868 A44 2.18929 -0.00000 -0.00000 -0.00001 -0.00001 2.18928 A45 2.02630 0.00000 -0.00000 0.00002 0.00002 2.02632 A46 2.14646 0.00000 0.00000 0.00006 0.00007 2.14653 A47 1.92983 0.00000 -0.00000 -0.00001 -0.00002 1.92982 A48 1.94079 -0.00000 -0.00000 -0.00003 -0.00003 1.94076 A49 1.98896 0.00000 -0.00000 0.00001 0.00000 1.98896 A50 2.19489 0.00000 0.00000 0.00001 0.00001 2.19490 A51 2.09905 -0.00000 -0.00000 -0.00001 -0.00002 2.09904 A52 1.93382 0.00000 -0.00000 0.00001 0.00001 1.93383 A53 2.10020 -0.00000 -0.00000 -0.00001 -0.00001 2.10019 A54 2.24914 -0.00000 0.00000 -0.00001 -0.00000 2.24914 A55 1.99344 -0.00000 -0.00000 -0.00001 -0.00001 1.99343 A56 2.07771 -0.00000 -0.00000 -0.00000 -0.00000 2.07771 A57 2.21203 0.00000 0.00000 0.00001 0.00001 2.21204 A58 2.12019 0.00000 0.00000 0.00001 0.00001 2.12020 A59 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 -0.00000 -0.00000 -0.00001 -0.00001 2.07433 A61 2.10874 0.00000 0.00000 0.00000 0.00000 2.10874 A62 2.10157 -0.00000 -0.00000 -0.00000 -0.00000 2.10156 A63 2.07288 -0.00000 0.00000 -0.00000 -0.00000 2.07288 A64 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A65 2.09876 0.00000 -0.00000 0.00001 0.00001 2.09877 A66 2.09412 -0.00000 0.00000 -0.00001 -0.00001 2.09411 A67 2.09399 -0.00000 -0.00000 -0.00000 -0.00000 2.09399 A68 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09528 0.00000 0.00000 0.00000 0.00000 2.09529 A70 2.09018 0.00000 -0.00000 -0.00000 -0.00000 2.09018 A71 2.09369 -0.00000 0.00000 -0.00001 -0.00001 2.09368 A72 2.09932 0.00000 -0.00000 0.00001 0.00001 2.09933 A73 2.10883 0.00000 0.00000 0.00000 0.00001 2.10884 A74 2.07645 -0.00000 0.00000 -0.00001 -0.00001 2.07644 A75 2.09791 0.00000 -0.00000 0.00000 0.00000 2.09791 A76 3.14156 -0.00000 -0.00000 -0.00005 -0.00005 3.14151 A77 3.14184 0.00000 0.00000 0.00000 0.00001 3.14185 D1 0.00921 0.00000 0.00000 -0.00003 -0.00003 0.00918 D2 3.12519 0.00000 -0.00000 -0.00004 -0.00004 3.12514 D3 -0.00784 -0.00000 -0.00000 0.00003 0.00003 -0.00781 D4 3.14003 0.00000 0.00000 0.00002 0.00003 3.14005 D5 -0.81324 0.00000 0.00001 -0.00007 -0.00006 -0.81330 D6 1.73356 -0.00000 0.00001 -0.00009 -0.00008 1.73348 D7 2.95455 0.00000 0.00000 -0.00008 -0.00007 2.95448 D8 -0.00820 -0.00000 0.00000 -0.00001 -0.00001 -0.00821 D9 3.13399 -0.00000 -0.00000 -0.00001 -0.00001 3.13397 D10 0.00769 0.00000 0.00000 0.00001 0.00001 0.00770 D11 -3.13187 0.00000 -0.00000 0.00002 0.00002 -3.13185 D12 -0.00009 -0.00000 0.00000 -0.00001 -0.00001 -0.00010 D13 3.12650 -0.00000 -0.00001 0.00003 0.00002 3.12652 D14 0.00525 0.00000 -0.00000 0.00002 0.00001 0.00526 D15 -3.13693 0.00000 -0.00000 0.00002 0.00001 -3.13691 D16 -0.00506 0.00000 -0.00000 0.00000 0.00000 -0.00506 D17 3.13459 -0.00000 -0.00000 -0.00001 -0.00001 3.13458 D18 -3.12954 0.00000 0.00002 -0.00004 -0.00003 -3.12957 D19 0.01011 0.00000 0.00002 -0.00006 -0.00004 0.01007 D20 -0.87101 0.00000 -0.00001 0.00011 0.00011 -0.87090 D21 -3.02768 0.00000 -0.00000 0.00011 0.00010 -3.02758 D22 1.18540 -0.00000 -0.00001 0.00010 0.00009 1.18550 D23 2.25193 -0.00000 -0.00003 0.00017 0.00014 2.25207 D24 0.09526 0.00000 -0.00002 0.00016 0.00013 0.09539 D25 -1.97484 -0.00000 -0.00002 0.00015 0.00013 -1.97472 D26 -0.00786 -0.00000 0.00000 0.00001 0.00002 -0.00785 D27 -3.12539 -0.00000 0.00000 0.00003 0.00003 -3.12536 D28 0.00161 -0.00000 -0.00000 0.00001 0.00001 0.00162 D29 -3.14060 -0.00000 -0.00000 -0.00004 -0.00004 -3.14064 D30 1.14998 -0.00000 0.00001 0.00002 0.00003 1.15001 D31 -1.34989 0.00000 0.00001 0.00003 0.00005 -1.34985 D32 -2.65845 0.00000 0.00002 0.00002 0.00004 -2.65841 D33 -3.01855 -0.00000 0.00000 0.00003 0.00004 -3.01851 D34 0.76476 0.00000 0.00001 0.00004 0.00005 0.76481 D35 -0.54380 0.00000 0.00001 0.00003 0.00004 -0.54375 D36 -0.92350 0.00000 0.00001 0.00004 0.00004 -0.92345 D37 2.85981 0.00000 0.00001 0.00005 0.00006 2.85987 D38 1.55125 0.00000 0.00001 0.00004 0.00005 1.55131 D39 -0.03816 -0.00000 -0.00000 -0.00005 -0.00006 -0.03822 D40 -2.56369 0.00000 0.00001 -0.00005 -0.00003 -2.56373 D41 2.45035 -0.00000 -0.00001 -0.00007 -0.00008 2.45027 D42 -0.07518 -0.00000 0.00001 -0.00006 -0.00006 -0.07524 D43 0.10050 -0.00000 0.00001 0.00006 0.00008 0.10058 D44 2.67379 -0.00000 0.00001 0.00001 0.00002 2.67381 D45 -2.36171 -0.00000 0.00001 0.00007 0.00008 -2.36163 D46 0.21158 -0.00000 -0.00000 0.00002 0.00002 0.21160 D47 -2.85276 0.00000 0.00002 0.00010 0.00011 -2.85265 D48 0.30328 0.00000 0.00001 0.00005 0.00006 0.30334 D49 -0.25742 0.00000 0.00000 0.00009 0.00009 -0.25733 D50 2.89862 0.00000 0.00000 0.00004 0.00004 2.89866 D51 2.32167 0.00000 0.00002 0.00010 0.00012 2.32179 D52 -0.80548 0.00000 0.00001 0.00005 0.00006 -0.80541 D53 0.03071 -0.00000 -0.00002 -0.00013 -0.00015 0.03056 D54 3.04230 -0.00000 -0.00001 -0.00010 -0.00011 3.04219 D55 -2.52081 -0.00000 -0.00001 -0.00012 -0.00013 -2.52093 D56 0.49078 -0.00000 -0.00000 -0.00008 -0.00008 0.49070 D57 1.19138 -0.00000 -0.00002 -0.00015 -0.00017 1.19121 D58 -2.08021 -0.00000 -0.00002 -0.00011 -0.00013 -2.08034 D59 -0.21488 -0.00000 -0.00001 -0.00001 -0.00002 -0.21489 D60 -2.56671 -0.00000 -0.00001 -0.00001 -0.00002 -2.56673 D61 2.31335 -0.00000 0.00001 0.00002 0.00003 2.31338 D62 -0.03848 -0.00000 0.00001 0.00001 0.00002 -0.03846 D63 3.13313 -0.00000 -0.00000 -0.00001 -0.00002 3.13312 D64 -0.20400 -0.00000 -0.00000 -0.00003 -0.00003 -0.20403 D65 -0.02304 0.00000 0.00000 0.00004 0.00004 -0.02301 D66 2.92300 0.00000 0.00000 0.00002 0.00002 2.92303 D67 -2.84900 -0.00000 -0.00000 -0.00005 -0.00005 -2.84905 D68 0.46869 0.00000 -0.00001 -0.00002 -0.00003 0.46866 D69 0.48420 -0.00000 -0.00000 -0.00003 -0.00003 0.48417 D70 -2.48129 -0.00000 -0.00001 -0.00000 -0.00001 -2.48130 D71 -0.25703 0.00000 0.00001 0.00003 0.00004 -0.25699 D72 2.69608 0.00000 0.00001 0.00000 0.00002 2.69609 D73 2.76701 -0.00000 0.00000 0.00007 0.00007 2.76708 D74 -0.24008 -0.00000 -0.00000 0.00002 0.00002 -0.24006 D75 -0.09112 -0.00000 -0.00000 -0.00031 -0.00031 -0.09144 D76 3.02337 -0.00000 -0.00000 -0.00033 -0.00033 3.02303 D77 1.24786 -0.00000 0.00001 -0.00029 -0.00028 1.24758 D78 -1.92084 -0.00000 0.00000 -0.00030 -0.00030 -1.92113 D79 -2.68773 -0.00000 0.00001 -0.00028 -0.00027 -2.68800 D80 0.42676 -0.00000 0.00000 -0.00029 -0.00029 0.42647 D81 0.00534 0.00000 0.00000 -0.00003 -0.00003 0.00531 D82 -3.13558 0.00000 0.00000 0.00003 0.00003 -3.13555 D83 3.13998 -0.00000 -0.00000 -0.00002 -0.00002 3.13996 D84 -0.00094 -0.00000 -0.00000 0.00003 0.00003 -0.00091 D85 3.14125 -0.00000 0.00001 0.00001 0.00002 3.14127 D86 -0.00035 -0.00000 0.00001 -0.00000 0.00001 -0.00034 D87 -0.00104 -0.00000 0.00001 -0.00005 -0.00004 -0.00108 D88 3.14054 -0.00000 0.00001 -0.00006 -0.00005 3.14049 D89 -3.14150 -0.00000 -0.00000 -0.00004 -0.00004 -3.14154 D90 0.00025 -0.00000 0.00000 -0.00002 -0.00002 0.00023 D91 0.00010 -0.00000 -0.00000 -0.00002 -0.00002 0.00008 D92 -3.14133 -0.00000 -0.00000 -0.00001 -0.00001 -3.14134 D93 -3.14144 0.00000 -0.00000 0.00002 0.00002 -3.14142 D94 0.00009 0.00000 0.00000 0.00003 0.00004 0.00013 D95 0.00014 0.00000 -0.00000 0.00001 0.00001 0.00015 D96 -3.14151 -0.00000 0.00000 0.00002 0.00002 -3.14149 D97 -0.00023 -0.00000 0.00000 0.00002 0.00002 -0.00021 D98 3.14149 -0.00000 0.00000 0.00002 0.00002 3.14151 D99 3.14120 0.00000 0.00000 0.00001 0.00001 3.14121 D100 -0.00026 0.00000 0.00000 0.00000 0.00001 -0.00026 D101 0.00011 0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 0.00000 -0.00000 -0.00000 -0.00001 -3.14128 D103 3.14158 0.00000 -0.00000 0.00000 0.00000 3.14158 D104 0.00019 0.00000 -0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 0.00000 -0.00000 -0.00002 -0.00002 0.00011 D106 3.14158 0.00000 -0.00000 -0.00002 -0.00002 3.14156 D107 3.14151 0.00000 -0.00000 -0.00001 -0.00001 3.14150 D108 -0.00022 0.00000 -0.00000 -0.00001 -0.00001 -0.00024 D109 -0.00026 -0.00000 0.00000 0.00001 0.00001 -0.00024 D110 3.14140 0.00000 -0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 -0.00000 0.00000 0.00001 0.00001 3.14150 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.002067 0.000006 NO RMS Displacement 0.000378 0.000004 NO Predicted change in Energy=-2.000213D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732457 5.276397 7.318919 2 9 0 -1.124126 7.878150 3.770916 3 9 0 3.834101 9.718569 3.961104 4 8 0 3.139082 5.677479 4.877699 5 1 0 3.376329 5.429729 3.958056 6 7 0 5.318982 7.406477 0.969792 7 7 0 4.495131 6.002056 2.519240 8 7 0 4.997108 7.113161 3.110349 9 7 0 2.016742 7.547617 8.471808 10 7 0 -0.447378 9.373895 15.438166 11 6 0 4.708481 6.228183 1.237357 12 6 0 5.478507 7.936408 2.169608 13 6 0 4.933960 7.260199 4.555167 14 6 0 3.530282 6.987388 5.059322 15 6 0 2.380632 8.044547 4.920342 16 6 0 1.044515 7.520208 4.566082 17 6 0 0.090848 8.347670 4.104780 18 6 0 0.283354 9.778221 4.193018 19 6 0 1.558796 10.217491 4.182092 20 6 0 2.589445 9.395892 4.384140 21 6 0 3.039250 7.615284 6.291319 22 6 0 2.290124 6.928034 7.363182 23 6 0 1.089634 5.482268 8.895470 24 6 0 1.332963 6.743752 9.357338 25 6 0 0.942559 7.293557 10.668709 26 6 0 0.246647 6.522443 11.606530 27 6 0 -0.112952 7.052065 12.832800 28 6 0 0.221476 8.374067 13.143106 29 6 0 0.916389 9.154674 12.215398 30 6 0 1.270876 8.614286 10.991244 31 6 0 -0.148684 8.927347 14.412874 32 1 0 4.413659 5.519033 0.477186 33 1 0 5.925376 8.892273 2.399370 34 1 0 0.837630 6.466625 4.694385 35 1 0 -0.579547 10.398414 4.429536 36 1 0 3.646191 8.420516 6.691223 37 1 0 0.580025 4.667429 9.387130 38 1 0 -0.020369 5.496234 11.383145 39 1 0 -0.651838 6.446604 13.552145 40 1 0 1.175399 10.179208 12.456175 41 1 0 1.809092 9.212573 10.267212 42 1 0 5.278579 8.256832 4.811054 43 1 0 5.595275 6.522743 5.016515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245713 0.000000 3 F 5.951867 5.292195 0.000000 4 O 2.845878 4.923704 4.201619 0.000000 5 H 3.744493 5.126781 4.313203 0.981534 0.000000 6 N 7.596829 7.041477 4.061845 4.797200 4.075678 7 N 5.585326 6.054954 4.040842 2.739808 1.910358 8 N 5.634155 6.204116 2.977334 2.938871 2.485855 9 N 2.562891 5.663275 5.325625 4.204127 5.167967 10 N 9.352184 11.782189 12.254502 11.749454 12.726748 11 C 6.837252 6.569674 4.512885 4.002296 3.132788 12 C 6.901011 6.794288 3.014901 4.231953 3.728423 13 C 4.671554 6.139814 2.757931 2.414667 2.476566 14 C 3.356403 4.910902 2.959348 1.379088 1.913842 15 C 3.719672 3.692181 2.415587 2.485976 2.958831 16 C 3.617467 2.337395 3.602857 2.807128 3.190166 17 C 4.739017 1.344647 3.988978 4.125416 4.396623 18 C 5.669002 2.401966 3.558813 5.043814 5.341450 19 C 5.855275 3.583246 2.339823 4.857250 5.126040 20 C 5.130067 4.058348 1.353606 3.791080 4.065856 21 C 2.869506 4.873933 3.238132 2.400704 3.214715 22 C 1.743806 5.046207 4.663163 2.908994 3.875518 23 C 1.714969 6.074705 7.058776 4.514514 5.441488 24 C 2.543202 6.207436 6.650156 4.946329 5.920663 25 C 3.989231 7.224437 7.696341 6.400955 7.377666 26 C 4.705728 8.069313 9.029817 7.372742 8.335952 27 C 6.079591 9.155471 10.069581 8.703382 9.673063 28 C 6.767553 9.481272 9.958308 9.170658 10.148269 29 C 6.299406 8.780802 8.772935 8.418615 9.386704 30 C 4.984028 7.642713 7.563890 7.034946 8.002504 31 C 8.197093 10.737950 11.212855 10.596727 11.574207 32 H 7.352349 6.861571 5.487228 4.584121 3.633247 33 H 7.406558 7.252935 2.737738 4.923459 4.573441 34 H 3.017537 2.587216 4.482374 2.439884 2.839423 35 H 6.318936 2.661217 4.490201 6.026299 6.368601 36 H 3.733882 5.619455 3.028828 3.327203 4.060522 37 H 2.444676 6.689897 8.095974 5.282419 6.154288 38 H 4.431553 8.052194 9.368657 7.234350 8.165410 39 H 6.775497 9.896708 11.082305 9.497824 10.454985 40 H 7.123151 9.274503 8.913311 9.030776 9.980966 41 H 4.918515 7.251642 6.642566 6.581232 7.521409 42 H 5.267577 6.497686 2.223872 3.351858 3.512646 43 H 4.666456 6.966993 3.798543 2.601274 2.690491 6 7 8 9 10 6 N 0.000000 7 N 2.247646 0.000000 8 N 2.184404 1.354970 0.000000 9 N 8.197862 6.630553 6.149518 0.000000 10 N 15.698900 14.237147 13.664860 7.611657 0.000000 11 C 1.353764 1.319043 2.091552 7.830941 15.431829 12 C 1.321299 2.197950 1.339580 7.200882 14.602641 13 C 3.608954 2.433207 1.453653 4.892121 12.323400 14 C 4.483229 2.890300 2.442518 3.774880 11.368271 15 C 4.964662 3.795809 3.315041 3.604479 10.972212 16 C 5.587244 4.289650 4.231765 4.025006 11.129426 17 C 6.168255 5.235795 5.155996 4.839430 11.392474 18 C 6.432100 5.899155 5.522155 5.127209 11.276117 19 C 5.688556 5.399725 4.754733 5.073421 11.464536 20 C 4.802698 4.315972 3.553905 4.522515 11.463606 21 C 5.793049 4.353238 3.768807 2.409281 9.945557 22 C 7.090720 5.402154 5.044662 1.299104 8.870261 23 C 9.187292 7.247338 7.169086 2.303190 7.766211 24 C 9.310127 7.570271 7.251709 1.377648 6.860302 25 C 10.641184 8.983462 8.579085 2.458615 5.385857 26 C 11.817372 10.044863 9.751970 3.743087 4.826373 27 C 13.052297 11.344888 10.983738 4.878465 3.505804 28 C 13.232927 11.694319 11.182699 5.072181 2.591201 29 C 12.202568 10.805641 10.184397 4.219938 3.506302 30 C 10.875452 9.433685 8.845715 2.835781 4.827476 31 C 14.591945 13.098889 12.550598 6.472171 1.157517 32 H 2.150514 2.099984 3.132923 8.589200 16.196314 33 H 2.149186 3.226968 2.128947 7.345749 14.520818 34 H 5.902408 4.280700 4.497603 4.102166 11.204119 35 H 7.464192 6.980655 6.605469 5.586387 11.056991 36 H 6.046591 4.896436 4.044355 2.566621 9.704394 37 H 10.040501 8.017307 8.055446 3.346259 7.734431 38 H 11.857302 9.960643 9.809621 4.102910 5.626880 39 H 13.960217 12.182525 11.890584 5.843233 3.488253 40 H 12.521753 11.278825 10.552278 4.848537 3.489156 41 H 10.100659 8.806435 8.111205 2.457371 5.644152 42 H 3.934466 3.309111 2.068721 4.954159 12.123116 43 H 4.151299 2.778096 2.083234 5.078909 12.379561 11 12 13 14 15 11 C 0.000000 12 C 2.092860 0.000000 13 C 3.481919 2.538638 0.000000 14 C 4.070868 3.612018 1.516216 0.000000 15 C 4.720427 4.144281 2.695929 1.567991 0.000000 16 C 5.116091 5.057331 3.898142 2.589637 1.478392 17 C 5.834113 5.739416 4.984092 3.819846 2.449518 18 C 6.396910 5.871634 5.300917 4.368269 2.816595 19 C 5.874228 4.961610 4.502942 3.884566 2.437645 20 C 4.942361 3.921853 3.176033 2.672440 1.468757 21 C 5.500265 4.800167 2.594270 1.467373 1.580386 22 C 6.622988 6.177039 3.871066 2.617113 2.687426 23 C 8.502890 8.397752 6.064497 4.789382 4.902407 24 C 8.808747 8.382806 6.024512 4.833270 4.740950 25 C 10.211150 9.655196 7.301218 6.185084 5.972919 26 C 11.292223 10.882424 8.499230 7.339234 7.181630 27 C 12.584884 12.072703 9.697105 8.585120 8.355237 28 C 12.902902 12.175614 9.859052 8.844130 8.507901 29 C 11.977549 11.100225 8.854888 7.920794 7.522914 30 C 10.613619 9.797191 7.528268 6.552816 6.197742 31 C 14.299363 13.510915 11.215482 10.236560 9.863313 32 H 1.080590 3.137179 4.464561 4.892075 5.500278 33 H 3.150950 1.079890 2.879936 4.054678 4.431608 34 H 5.195323 5.483840 4.174812 2.766721 2.218502 35 H 7.452789 6.918726 6.345308 5.377957 3.813691 36 H 5.973226 4.902728 2.750894 2.174946 2.208848 37 H 9.268166 9.315255 7.001934 5.728538 5.882118 38 H 11.217610 11.003697 8.618482 7.404147 7.350274 39 H 13.432600 13.013947 10.621144 9.482121 9.287482 40 H 12.407866 11.373670 9.223520 8.393248 7.924528 41 H 9.942399 8.981336 6.797353 5.919126 5.502723 42 H 4.148703 2.668310 1.085135 2.174781 2.907766 43 H 3.892969 3.180718 1.092713 2.117056 3.557958 16 17 18 19 20 16 C 0.000000 17 C 1.344237 0.000000 18 C 2.411880 1.446140 0.000000 19 C 2.772592 2.378461 1.349011 0.000000 20 C 2.436822 2.723930 2.345370 1.333449 0.000000 21 C 2.639024 3.743048 4.083641 3.662248 2.647681 22 C 3.118651 4.179637 4.711755 4.634080 3.880026 23 C 4.785274 5.670874 6.420153 6.697640 6.157758 24 C 4.862327 5.630699 6.081109 6.237069 5.774538 25 C 6.107686 6.702367 6.967258 7.141802 6.828459 26 C 7.155420 7.722174 8.097012 8.396272 8.118394 27 C 8.360474 8.826011 9.068342 9.362127 9.174766 28 C 8.658626 9.039308 9.059777 9.245886 9.130766 29 C 7.823039 8.192368 8.071439 8.128731 8.011610 30 C 6.521576 6.991919 6.967483 7.001265 6.782577 31 C 10.018138 10.327158 10.264312 10.452218 10.406363 32 H 5.663471 6.312474 7.000537 6.629636 5.798455 33 H 5.513620 6.103010 5.986192 4.899114 3.914254 34 H 1.081342 2.107997 3.394888 3.853767 3.427201 35 H 3.307611 2.181845 1.088658 2.160202 3.324097 36 H 3.477858 4.397210 4.403756 3.725865 2.718584 37 H 5.621086 6.456523 7.292943 7.671610 7.171195 38 H 7.190466 7.817778 8.374102 8.754381 8.426418 39 H 9.207583 9.665316 9.978353 10.339458 10.161522 40 H 8.327123 8.618386 8.320835 8.283049 8.232306 41 H 5.995962 6.455694 6.288376 6.172616 5.937431 42 H 4.304640 5.236376 5.258220 4.251654 2.951467 43 H 4.680518 5.870293 6.284329 5.535394 4.205936 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890034 2.424732 0.000000 24 C 3.615447 2.219634 1.365237 0.000000 25 C 4.864274 3.588321 2.539050 1.474583 0.000000 26 C 6.102819 4.727188 3.023646 2.507574 1.399435 27 C 7.283170 5.975524 4.406024 3.776846 2.419858 28 C 7.447321 6.306967 5.211392 4.269118 2.794656 29 C 6.478501 5.512629 4.953635 3.762258 2.420060 30 C 5.120004 4.128577 3.772884 2.484432 1.398623 31 C 8.822930 7.722901 6.621461 5.702790 4.228340 32 H 6.331462 7.342454 9.050857 9.478804 10.911673 33 H 5.010758 6.458539 8.787028 8.609281 9.786027 34 H 2.952413 3.073290 4.322219 4.697369 6.032194 35 H 4.930287 5.374461 6.848301 6.426312 7.133318 36 H 1.084758 2.125547 4.475266 3.907779 4.939642 37 H 4.931702 3.482979 1.079534 2.208828 2.944558 38 H 6.307007 4.852683 2.724119 2.737097 2.160559 39 H 8.228581 6.869511 5.064315 4.650177 3.402005 40 H 6.932034 6.144211 5.894677 4.629252 3.402386 41 H 4.457840 3.726110 4.039118 2.673882 2.143526 42 H 2.759958 4.148485 6.475178 6.206932 7.351265 43 H 3.058110 4.073712 6.035701 6.087601 7.361332 26 27 28 29 30 26 C 0.000000 27 C 1.383311 0.000000 28 C 2.406285 1.398506 0.000000 29 C 2.783507 2.421093 1.397460 0.000000 30 C 2.409030 2.783315 2.406129 1.384281 0.000000 31 C 3.716909 2.452466 1.433684 2.452542 3.717622 32 H 11.926153 13.247702 13.643722 12.776322 11.401890 33 H 11.074107 12.194435 12.175010 11.023303 9.775579 34 H 6.937587 8.214630 8.683251 7.987330 6.667126 35 H 8.198475 9.057076 8.981421 8.025233 7.047211 36 H 6.270553 7.329583 7.304631 6.205427 4.916284 37 H 2.911693 4.247276 5.289147 5.314848 4.316033 38 H 1.083653 2.128540 3.381992 3.867085 3.397520 39 H 2.144399 1.083715 2.155250 3.402921 3.867026 40 H 3.867351 3.403045 2.154154 1.083849 2.145722 41 H 3.387005 3.865785 3.390337 2.143759 1.082519 42 H 8.631741 9.740046 9.747366 8.640552 7.374565 43 H 8.487410 9.693212 9.916985 8.980142 7.666313 31 32 33 34 35 31 C 0.000000 32 H 15.054401 0.000000 33 H 13.461787 4.166393 0.000000 34 H 10.073579 5.609874 6.085723 0.000000 35 H 10.100333 8.022564 6.978829 4.187780 0.000000 36 H 8.618692 6.900860 4.882339 3.961447 5.184995 37 H 6.628425 9.736996 9.759656 5.032427 7.665934 38 H 4.579111 11.772896 11.295715 6.813026 8.526237 39 H 2.673593 14.052552 13.176701 8.982139 9.942034 40 H 2.673766 13.255178 11.196330 8.610618 8.219174 41 H 4.593556 10.782885 8.885343 6.288113 6.417965 42 H 11.049875 5.198658 2.576499 4.789622 6.248966 43 H 11.272389 4.796787 3.545855 4.768868 7.313945 36 37 38 39 40 36 H 0.000000 37 H 5.545716 0.000000 38 H 6.633945 2.243093 0.000000 39 H 8.333165 4.693645 2.450820 0.000000 40 H 6.514022 6.336657 4.950909 4.297939 0.000000 41 H 4.097558 4.789936 4.289919 4.949500 2.475381 42 H 2.495299 7.476678 8.882125 10.716971 8.887041 43 H 3.194545 6.906316 8.551208 10.577769 9.394338 41 42 43 41 H 0.000000 42 H 6.536088 0.000000 43 H 7.010005 1.774704 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): 0.3201938 0.0637623 0.0616375 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 2859.3967223015 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000286 0.000160 -0.000132 Rot= 1.000000 -0.000004 -0.000001 0.000008 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2169 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3425 1148. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 A.U. after 5 cycles NFock= 5 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 0.000002990 0.000003546 0.000001886 2 9 0.000000656 0.000002630 -0.000001180 3 9 -0.000000016 -0.000001564 0.000000473 4 8 -0.000004838 0.000001593 0.000004907 5 1 0.000000861 0.000002546 -0.000001739 6 7 -0.000003295 -0.000002936 0.000004830 7 7 -0.000000224 -0.000000720 -0.000002548 8 7 0.000000954 0.000001343 -0.000001083 9 7 -0.000000063 0.000000675 -0.000002135 10 7 -0.000004069 0.000007095 0.000013137 11 6 0.000001669 -0.000002073 -0.000005921 12 6 0.000002203 0.000004475 0.000003819 13 6 0.000002963 -0.000001507 0.000003146 14 6 0.000005421 0.000000190 -0.000002761 15 6 -0.000003171 -0.000001509 0.000003320 16 6 0.000001796 -0.000001532 -0.000000897 17 6 -0.000000527 0.000005837 -0.000000486 18 6 -0.000001836 -0.000001410 0.000003300 19 6 -0.000001578 0.000000258 -0.000000112 20 6 0.000008606 0.000000931 -0.000001404 21 6 -0.000000800 -0.000001605 0.000000303 22 6 -0.000001035 0.000002016 -0.000003799 23 6 -0.000007477 -0.000001467 0.000001866 24 6 0.000001952 -0.000004021 0.000000042 25 6 -0.000001766 -0.000002316 -0.000000550 26 6 -0.000002363 -0.000002526 0.000003894 27 6 -0.000001573 -0.000003645 -0.000003981 28 6 0.000000480 0.000003138 -0.000000643 29 6 0.000000704 -0.000001892 -0.000002788 30 6 -0.000000134 0.000007043 0.000001619 31 6 0.000002300 -0.000009798 -0.000013238 32 1 0.000000555 -0.000000047 0.000000608 33 1 0.000001787 -0.000000865 0.000000141 34 1 -0.000000001 0.000001061 0.000000585 35 1 0.000002071 0.000001662 -0.000000982 36 1 0.000001725 -0.000002082 -0.000001538 37 1 -0.000002117 0.000000522 -0.000000556 38 1 -0.000001441 0.000000253 -0.000000655 39 1 -0.000001979 -0.000001125 -0.000001232 40 1 0.000001170 0.000000180 -0.000000348 41 1 0.000000249 -0.000000671 0.000001870 42 1 0.000000493 -0.000002237 0.000000062 43 1 -0.000001299 0.000000552 0.000000769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013238 RMS 0.000003137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015547 RMS 0.000001908 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 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 DE= 2.69D-09 DEPred=-2.00D-10 R=-1.35D+01 Trust test=-1.35D+01 RLast= 9.44D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00022 0.00175 0.00295 0.00337 0.00737 Eigenvalues --- 0.01000 0.01343 0.01487 0.01626 0.01819 Eigenvalues --- 0.01882 0.01930 0.01972 0.02000 0.02036 Eigenvalues --- 0.02103 0.02136 0.02153 0.02171 0.02195 Eigenvalues --- 0.02223 0.02232 0.02238 0.02294 0.02398 Eigenvalues --- 0.02437 0.02533 0.02561 0.02707 0.02792 Eigenvalues --- 0.02916 0.03138 0.03666 0.03957 0.05506 Eigenvalues --- 0.05552 0.05694 0.06275 0.06768 0.06902 Eigenvalues --- 0.07268 0.07680 0.09083 0.09803 0.12600 Eigenvalues --- 0.12976 0.13708 0.15204 0.15727 0.15845 Eigenvalues --- 0.15918 0.15927 0.16002 0.16012 0.16110 Eigenvalues --- 0.16431 0.17399 0.19465 0.20430 0.21118 Eigenvalues --- 0.21984 0.22257 0.22536 0.22845 0.23705 Eigenvalues --- 0.24065 0.24237 0.24375 0.24477 0.24970 Eigenvalues --- 0.25055 0.25440 0.25838 0.26288 0.28296 Eigenvalues --- 0.28728 0.29620 0.29998 0.31625 0.31800 Eigenvalues --- 0.33035 0.33451 0.34379 0.34879 0.35046 Eigenvalues --- 0.35110 0.35338 0.35376 0.35416 0.35461 Eigenvalues --- 0.35481 0.35547 0.35637 0.35740 0.35925 Eigenvalues --- 0.35991 0.36101 0.36392 0.39973 0.41486 Eigenvalues --- 0.42709 0.42769 0.44691 0.46137 0.46418 Eigenvalues --- 0.46890 0.47042 0.48279 0.49274 0.49998 Eigenvalues --- 0.50748 0.50981 0.51581 0.52912 0.53894 Eigenvalues --- 0.55850 0.56807 0.57034 0.59780 0.60963 Eigenvalues --- 0.64572 0.66051 1.35512 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-2.46356396D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.03278 1.03278 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00087740 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 -0.00001 -0.00000 -0.00001 3.29531 R2 3.24082 0.00000 0.00001 0.00000 0.00001 3.24083 R3 2.54101 -0.00000 0.00000 -0.00000 -0.00000 2.54101 R4 2.55794 -0.00000 -0.00001 -0.00001 -0.00002 2.55793 R5 1.85483 0.00000 0.00000 0.00001 0.00001 1.85484 R6 2.60610 -0.00000 0.00000 0.00001 0.00001 2.60611 R7 2.55824 -0.00000 -0.00001 -0.00000 -0.00001 2.55823 R8 2.49689 0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56052 0.00000 0.00001 -0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49264 R11 2.53144 -0.00000 0.00000 0.00000 0.00000 2.53144 R12 2.74701 0.00000 0.00000 0.00000 0.00001 2.74701 R13 2.45495 -0.00000 -0.00000 -0.00000 -0.00000 2.45495 R14 2.60338 0.00000 0.00001 -0.00000 0.00001 2.60338 R15 2.18739 0.00002 0.00001 -0.00000 0.00001 2.18740 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04070 -0.00000 -0.00000 0.00000 -0.00000 2.04069 R18 2.86523 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05061 -0.00000 -0.00000 0.00000 0.00000 2.05061 R20 2.06493 -0.00000 -0.00001 -0.00000 -0.00001 2.06492 R21 2.96307 0.00000 -0.00001 -0.00002 -0.00004 2.96304 R22 2.77293 -0.00000 0.00000 0.00001 0.00001 2.77294 R23 2.79376 0.00000 0.00002 0.00001 0.00003 2.79378 R24 2.77555 0.00000 0.00001 0.00000 0.00001 2.77556 R25 2.98650 -0.00000 -0.00002 0.00002 0.00000 2.98650 R26 2.54024 0.00000 0.00000 0.00000 0.00001 2.54025 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73281 -0.00000 0.00000 -0.00000 -0.00000 2.73281 R29 2.54926 0.00000 -0.00001 -0.00000 -0.00001 2.54925 R30 2.05727 -0.00000 -0.00000 0.00000 -0.00000 2.05726 R31 2.51985 0.00000 -0.00000 -0.00000 -0.00000 2.51985 R32 2.79168 -0.00000 -0.00000 -0.00001 -0.00001 2.79167 R33 2.04990 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 0.00000 -0.00000 2.57992 R35 2.04002 0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64301 0.00000 0.00001 0.00000 0.00001 2.64303 R39 2.61408 -0.00000 -0.00001 -0.00000 -0.00001 2.61407 R40 2.04781 -0.00000 -0.00000 0.00000 -0.00000 2.04781 R41 2.64279 0.00000 0.00001 0.00000 0.00001 2.64280 R42 2.04792 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70927 -0.00000 -0.00000 0.00000 -0.00000 2.70927 R45 2.61591 -0.00000 -0.00001 -0.00000 -0.00001 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55363 0.00000 0.00001 0.00000 0.00001 1.55365 A2 1.86981 -0.00001 -0.00001 -0.00001 -0.00002 1.86979 A3 1.79677 0.00000 0.00001 -0.00001 0.00001 1.79678 A4 1.79616 0.00000 0.00000 -0.00001 -0.00001 1.79616 A5 1.90786 -0.00000 0.00000 0.00000 0.00001 1.90787 A6 2.09492 0.00000 0.00000 0.00001 0.00001 2.09493 A7 2.28028 -0.00000 -0.00000 -0.00001 -0.00001 2.28027 A8 1.95486 0.00000 -0.00000 -0.00000 -0.00000 1.95486 A9 1.99789 -0.00000 -0.00001 0.00001 -0.00000 1.99789 A10 2.15940 0.00000 0.00001 -0.00001 0.00000 2.15940 A11 2.12589 0.00000 -0.00000 0.00000 -0.00000 2.12589 A12 1.92605 -0.00000 -0.00001 0.00000 -0.00001 1.92605 A13 2.21201 0.00000 -0.00000 -0.00001 -0.00002 2.21200 A14 2.14512 0.00000 0.00001 0.00001 0.00002 2.14514 A15 1.93104 0.00000 0.00001 0.00001 0.00001 1.93106 A16 1.88966 -0.00000 -0.00001 -0.00001 -0.00002 1.88964 A17 1.90190 0.00000 0.00001 0.00000 0.00001 1.90191 A18 1.96152 -0.00000 -0.00000 -0.00001 -0.00001 1.96151 A19 1.87388 -0.00000 0.00000 0.00001 0.00001 1.87389 A20 1.90507 0.00000 -0.00001 -0.00000 -0.00001 1.90506 A21 1.97113 0.00000 0.00001 0.00001 0.00002 1.97115 A22 2.00505 -0.00000 -0.00001 0.00001 0.00000 2.00505 A23 2.00655 -0.00000 -0.00000 -0.00001 -0.00001 2.00653 A24 2.12704 0.00000 0.00001 -0.00000 0.00000 2.12704 A25 2.10828 0.00000 -0.00002 -0.00002 -0.00003 2.10825 A26 2.03170 0.00000 0.00002 0.00002 0.00004 2.03173 A27 2.15129 -0.00000 0.00000 0.00002 0.00002 2.15131 A28 1.94693 0.00000 -0.00001 -0.00000 -0.00001 1.94691 A29 2.08080 -0.00000 -0.00004 -0.00002 -0.00006 2.08073 A30 2.10291 0.00000 0.00003 -0.00001 0.00002 2.10293 A31 2.10028 0.00000 -0.00000 -0.00000 -0.00001 2.10027 A32 2.08293 -0.00000 -0.00001 -0.00000 -0.00001 2.08292 A33 2.09988 0.00000 0.00001 0.00000 0.00001 2.09990 A34 2.10749 0.00000 0.00001 0.00000 0.00001 2.10750 A35 2.07241 -0.00000 -0.00000 0.00000 -0.00000 2.07241 A36 2.08696 0.00000 -0.00000 -0.00000 -0.00001 2.08696 A37 2.03474 -0.00000 -0.00003 -0.00001 -0.00003 2.03470 A38 2.06155 0.00000 0.00002 0.00001 0.00003 2.06158 A39 2.17203 0.00000 0.00001 -0.00000 0.00001 2.17204 A40 2.12811 0.00000 0.00004 0.00001 0.00005 2.12816 A41 2.05347 0.00000 0.00002 0.00000 0.00002 2.05349 A42 2.11352 0.00000 0.00002 0.00001 0.00003 2.11356 A43 2.10868 -0.00000 -0.00004 -0.00002 -0.00006 2.10862 A44 2.18928 0.00000 0.00001 0.00001 0.00002 2.18930 A45 2.02632 -0.00000 -0.00002 -0.00001 -0.00003 2.02629 A46 2.14653 -0.00000 -0.00007 -0.00003 -0.00009 2.14644 A47 1.92982 0.00000 0.00002 0.00000 0.00002 1.92984 A48 1.94076 0.00000 0.00003 0.00002 0.00005 1.94080 A49 1.98896 -0.00000 -0.00000 0.00000 -0.00000 1.98896 A50 2.19490 -0.00000 -0.00001 -0.00000 -0.00001 2.19489 A51 2.09904 0.00000 0.00002 0.00000 0.00002 2.09906 A52 1.93383 -0.00000 -0.00001 -0.00000 -0.00002 1.93381 A53 2.10019 0.00000 0.00001 0.00000 0.00001 2.10020 A54 2.24914 0.00000 0.00000 0.00000 0.00001 2.24915 A55 1.99343 0.00000 0.00001 0.00000 0.00001 1.99345 A56 2.07771 0.00000 0.00000 -0.00000 0.00000 2.07771 A57 2.21204 -0.00000 -0.00001 -0.00000 -0.00001 2.21203 A58 2.12020 -0.00000 -0.00001 -0.00000 -0.00001 2.12018 A59 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07433 0.00000 0.00001 0.00000 0.00001 2.07434 A61 2.10874 -0.00000 -0.00000 -0.00000 -0.00001 2.10873 A62 2.10156 0.00000 0.00000 -0.00000 0.00000 2.10157 A63 2.07288 0.00000 0.00000 0.00000 0.00001 2.07289 A64 2.09030 -0.00000 -0.00000 0.00000 0.00000 2.09030 A65 2.09877 -0.00000 -0.00001 -0.00000 -0.00001 2.09876 A66 2.09411 0.00000 0.00001 0.00000 0.00001 2.09412 A67 2.09399 0.00000 0.00000 -0.00000 0.00000 2.09399 A68 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09529 -0.00000 -0.00000 -0.00000 -0.00001 2.09528 A70 2.09018 -0.00000 0.00000 0.00000 0.00000 2.09018 A71 2.09368 0.00000 0.00001 -0.00000 0.00001 2.09368 A72 2.09933 -0.00000 -0.00001 -0.00000 -0.00001 2.09932 A73 2.10884 -0.00000 -0.00001 -0.00000 -0.00001 2.10883 A74 2.07644 0.00000 0.00001 -0.00000 0.00001 2.07645 A75 2.09791 -0.00000 -0.00000 0.00000 0.00000 2.09791 A76 3.14151 0.00000 0.00005 0.00003 0.00008 3.14159 A77 3.14185 -0.00000 -0.00001 0.00001 0.00000 3.14185 D1 0.00918 0.00000 0.00003 0.00001 0.00004 0.00922 D2 3.12514 0.00000 0.00005 0.00006 0.00011 3.12525 D3 -0.00781 -0.00000 -0.00003 0.00001 -0.00002 -0.00783 D4 3.14005 -0.00000 -0.00003 0.00012 0.00010 3.14015 D5 -0.81330 -0.00000 0.00006 -0.00007 -0.00000 -0.81330 D6 1.73348 0.00000 0.00008 -0.00005 0.00004 1.73352 D7 2.95448 -0.00000 0.00008 -0.00004 0.00004 2.95452 D8 -0.00821 0.00000 0.00001 0.00001 0.00002 -0.00819 D9 3.13397 0.00000 0.00001 0.00001 0.00002 3.13400 D10 0.00770 -0.00000 -0.00001 -0.00001 -0.00002 0.00768 D11 -3.13185 -0.00000 -0.00002 0.00000 -0.00001 -3.13186 D12 -0.00010 0.00000 0.00001 -0.00000 0.00000 -0.00010 D13 3.12652 0.00000 -0.00002 0.00005 0.00003 3.12655 D14 0.00526 -0.00000 -0.00001 -0.00000 -0.00001 0.00524 D15 -3.13691 -0.00000 -0.00001 -0.00000 -0.00002 -3.13693 D16 -0.00506 0.00000 -0.00000 0.00001 0.00001 -0.00505 D17 3.13458 0.00000 0.00001 -0.00000 0.00001 3.13459 D18 -3.12957 0.00000 0.00003 -0.00005 -0.00002 -3.12959 D19 0.01007 0.00000 0.00004 -0.00006 -0.00002 0.01005 D20 -0.87090 -0.00000 -0.00011 0.00006 -0.00005 -0.87095 D21 -3.02758 -0.00000 -0.00010 0.00007 -0.00003 -3.02761 D22 1.18550 -0.00000 -0.00010 0.00008 -0.00002 1.18548 D23 2.25207 -0.00000 -0.00014 0.00013 -0.00001 2.25206 D24 0.09539 -0.00000 -0.00014 0.00014 0.00000 0.09539 D25 -1.97472 -0.00000 -0.00013 0.00015 0.00002 -1.97470 D26 -0.00785 -0.00000 -0.00002 -0.00003 -0.00004 -0.00789 D27 -3.12536 -0.00000 -0.00003 -0.00008 -0.00011 -3.12547 D28 0.00162 -0.00000 -0.00001 0.00004 0.00003 0.00165 D29 -3.14064 0.00000 0.00004 -0.00001 0.00003 -3.14061 D30 1.15001 0.00000 -0.00003 -0.00002 -0.00005 1.14996 D31 -1.34985 0.00000 -0.00005 -0.00005 -0.00009 -1.34994 D32 -2.65841 0.00000 -0.00004 -0.00005 -0.00009 -2.65850 D33 -3.01851 0.00000 -0.00004 -0.00003 -0.00007 -3.01858 D34 0.76481 0.00000 -0.00006 -0.00006 -0.00011 0.76470 D35 -0.54375 -0.00000 -0.00005 -0.00006 -0.00011 -0.54386 D36 -0.92345 -0.00000 -0.00005 -0.00003 -0.00008 -0.92353 D37 2.85987 -0.00000 -0.00006 -0.00006 -0.00012 2.85975 D38 1.55131 -0.00000 -0.00005 -0.00006 -0.00012 1.55119 D39 -0.03822 0.00000 0.00006 0.00002 0.00008 -0.03813 D40 -2.56373 0.00000 0.00004 -0.00003 0.00001 -2.56372 D41 2.45027 0.00000 0.00008 0.00005 0.00013 2.45041 D42 -0.07524 0.00000 0.00006 -0.00000 0.00006 -0.07518 D43 0.10058 -0.00000 -0.00008 -0.00006 -0.00014 0.10044 D44 2.67381 0.00000 -0.00002 -0.00002 -0.00004 2.67378 D45 -2.36163 -0.00000 -0.00008 -0.00004 -0.00012 -2.36175 D46 0.21160 -0.00000 -0.00002 0.00001 -0.00001 0.21159 D47 -2.85265 -0.00000 -0.00012 -0.00010 -0.00022 -2.85287 D48 0.30334 0.00000 -0.00006 -0.00008 -0.00014 0.30319 D49 -0.25733 -0.00000 -0.00009 -0.00005 -0.00015 -0.25747 D50 2.89866 -0.00000 -0.00004 -0.00003 -0.00007 2.89859 D51 2.32179 -0.00000 -0.00012 -0.00011 -0.00023 2.32156 D52 -0.80541 0.00000 -0.00007 -0.00008 -0.00015 -0.80556 D53 0.03056 0.00000 0.00016 0.00013 0.00029 0.03085 D54 3.04219 0.00000 0.00011 0.00010 0.00021 3.04241 D55 -2.52093 0.00000 0.00013 0.00007 0.00020 -2.52073 D56 0.49070 0.00000 0.00008 0.00004 0.00013 0.49083 D57 1.19121 0.00000 0.00018 0.00014 0.00031 1.19153 D58 -2.08034 0.00000 0.00013 0.00011 0.00024 -2.08010 D59 -0.21489 -0.00000 0.00002 0.00002 0.00004 -0.21485 D60 -2.56673 -0.00000 0.00002 0.00003 0.00004 -2.56668 D61 2.31338 0.00000 -0.00003 -0.00004 -0.00006 2.31332 D62 -0.03846 -0.00000 -0.00002 -0.00003 -0.00006 -0.03851 D63 3.13312 -0.00000 0.00002 0.00002 0.00003 3.13315 D64 -0.20403 -0.00000 0.00003 0.00003 0.00006 -0.20398 D65 -0.02301 -0.00000 -0.00004 -0.00001 -0.00005 -0.02305 D66 2.92303 -0.00000 -0.00002 0.00000 -0.00002 2.92301 D67 -2.84905 0.00000 0.00005 0.00002 0.00007 -2.84899 D68 0.46866 -0.00000 0.00003 0.00003 0.00005 0.46872 D69 0.48417 0.00000 0.00004 0.00001 0.00004 0.48421 D70 -2.48130 -0.00000 0.00001 0.00002 0.00003 -2.48127 D71 -0.25699 -0.00000 -0.00004 -0.00001 -0.00005 -0.25704 D72 2.69609 0.00000 -0.00002 -0.00002 -0.00004 2.69606 D73 2.76708 -0.00000 -0.00007 -0.00004 -0.00011 2.76696 D74 -0.24006 0.00000 -0.00002 -0.00001 -0.00004 -0.24010 D75 -0.09144 0.00000 0.00032 0.00001 0.00033 -0.09111 D76 3.02303 0.00000 0.00035 0.00006 0.00040 3.02344 D77 1.24758 0.00000 0.00029 -0.00002 0.00026 1.24784 D78 -1.92113 0.00000 0.00031 0.00003 0.00034 -1.92080 D79 -2.68800 0.00000 0.00028 -0.00003 0.00025 -2.68775 D80 0.42647 0.00000 0.00030 0.00002 0.00032 0.42680 D81 0.00531 0.00000 0.00003 -0.00003 -0.00000 0.00531 D82 -3.13555 0.00000 -0.00003 0.00003 -0.00000 -3.13555 D83 3.13996 0.00000 0.00002 -0.00015 -0.00013 3.13983 D84 -0.00091 -0.00000 -0.00003 -0.00009 -0.00013 -0.00103 D85 3.14127 -0.00000 -0.00002 -0.00133 -0.00135 3.13992 D86 -0.00034 -0.00000 -0.00001 -0.00134 -0.00134 -0.00168 D87 -0.00108 0.00000 0.00004 -0.00139 -0.00135 -0.00243 D88 3.14049 0.00000 0.00005 -0.00140 -0.00134 3.13915 D89 -3.14154 0.00000 0.00004 -0.00006 -0.00002 -3.14156 D90 0.00023 0.00000 0.00002 -0.00016 -0.00014 0.00010 D91 0.00008 0.00000 0.00003 -0.00005 -0.00003 0.00005 D92 -3.14134 -0.00000 0.00001 -0.00015 -0.00015 -3.14148 D93 -3.14142 -0.00000 -0.00002 0.00006 0.00004 -3.14138 D94 0.00013 -0.00000 -0.00004 0.00003 -0.00000 0.00012 D95 0.00015 -0.00000 -0.00001 0.00006 0.00005 0.00020 D96 -3.14149 -0.00000 -0.00002 0.00003 0.00001 -3.14148 D97 -0.00021 -0.00000 -0.00002 0.00001 -0.00001 -0.00022 D98 3.14151 -0.00000 -0.00002 -0.00002 -0.00005 3.14146 D99 3.14121 -0.00000 -0.00001 0.00011 0.00010 3.14131 D100 -0.00026 0.00000 -0.00001 0.00007 0.00007 -0.00019 D101 0.00011 0.00000 0.00000 0.00002 0.00003 0.00014 D102 -3.14128 0.00000 0.00001 0.00001 0.00002 -3.14126 D103 3.14158 0.00000 -0.00000 0.00006 0.00006 -3.14154 D104 0.00019 0.00000 0.00000 0.00005 0.00005 0.00024 D105 0.00011 0.00000 0.00002 -0.00002 -0.00000 0.00011 D106 3.14156 0.00000 0.00002 -0.00001 0.00001 3.14157 D107 3.14150 0.00000 0.00001 -0.00000 0.00001 3.14151 D108 -0.00024 0.00000 0.00001 0.00001 0.00002 -0.00021 D109 -0.00024 -0.00000 -0.00001 -0.00002 -0.00004 -0.00028 D110 3.14140 0.00000 0.00000 0.00000 0.00001 3.14140 D111 3.14150 -0.00000 -0.00001 -0.00004 -0.00005 3.14144 D112 -0.00005 0.00000 0.00000 -0.00001 -0.00000 -0.00006 Item Value Threshold Converged? Maximum Force 0.000016 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.004853 0.000006 NO RMS Displacement 0.000877 0.000004 NO Predicted change in Energy=-3.750169D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733436 5.276167 7.319198 2 9 0 -1.124420 7.877712 3.772220 3 9 0 3.833655 9.718555 3.960600 4 8 0 3.139463 5.677451 4.877692 5 1 0 3.376601 5.429735 3.958008 6 7 0 5.318649 7.406591 0.969434 7 7 0 4.495254 6.002087 2.519045 8 7 0 4.997075 7.113327 3.110037 9 7 0 2.017048 7.547612 8.471789 10 7 0 -0.448143 9.374252 15.437661 11 6 0 4.708427 6.228187 1.237125 12 6 0 5.478210 7.936621 2.169201 13 6 0 4.934090 7.260430 4.554860 14 6 0 3.530527 6.987417 5.059232 15 6 0 2.380727 8.044412 4.920474 16 6 0 1.044552 7.519929 4.566582 17 6 0 0.090617 8.347329 4.105715 18 6 0 0.282996 9.777893 4.194033 19 6 0 1.558393 10.217263 4.182631 20 6 0 2.589230 9.395789 4.384216 21 6 0 3.039649 7.615240 6.291333 22 6 0 2.290682 6.927947 7.363273 23 6 0 1.090367 5.482099 8.895645 24 6 0 1.333347 6.743709 9.357349 25 6 0 0.942647 7.293606 10.668592 26 6 0 0.245400 6.522945 11.605796 27 6 0 -0.114444 7.052629 12.831960 28 6 0 0.221090 8.374232 13.142789 29 6 0 0.917326 9.154388 12.215690 30 6 0 1.272023 8.613958 10.991623 31 6 0 -0.149302 8.927573 14.412463 32 1 0 4.413680 5.518932 0.477025 33 1 0 5.924922 8.892588 2.398841 34 1 0 0.837845 6.466309 4.694878 35 1 0 -0.579861 10.397986 4.430960 36 1 0 3.646593 8.420524 6.691120 37 1 0 0.580983 4.667179 9.387403 38 1 0 -0.022569 5.497084 11.381957 39 1 0 -0.654406 6.447531 13.550807 40 1 0 1.177204 10.178609 12.456873 41 1 0 1.811266 9.211892 10.268067 42 1 0 5.278566 8.257143 4.810630 43 1 0 5.595603 6.523133 5.016170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245610 0.000000 3 F 5.951967 5.292136 0.000000 4 O 2.845855 4.923811 4.201604 0.000000 5 H 3.744485 5.127017 4.313105 0.981538 0.000000 6 N 7.596838 7.042067 4.061706 4.797213 4.075669 7 N 5.585344 6.055506 4.040783 2.739849 1.910389 8 N 5.634139 6.204472 2.977283 2.938888 2.485854 9 N 2.562883 5.662485 5.325776 4.204147 5.167980 10 N 9.352168 11.780471 12.254602 11.749477 12.726756 11 C 6.837288 6.570368 4.512782 4.002335 3.132808 12 C 6.901001 6.794694 3.014790 4.231963 3.728413 13 C 4.671514 6.139959 2.757984 2.414690 2.476580 14 C 3.356390 4.910963 2.959391 1.379093 1.913834 15 C 3.719683 3.692199 2.415598 2.485963 2.958824 16 C 3.617447 2.337404 3.602814 2.807164 3.190255 17 C 4.738920 1.344647 3.988941 4.125489 4.396802 18 C 5.668859 2.401965 3.558819 5.043849 5.341589 19 C 5.855178 3.583214 2.339834 4.857240 5.126086 20 C 5.130087 4.058361 1.353596 3.791084 4.065857 21 C 2.869488 4.873838 3.238317 2.400701 3.214711 22 C 1.743801 5.045854 4.663308 2.909000 3.875524 23 C 1.714973 6.074021 7.058885 4.514522 5.441495 24 C 2.543190 6.206468 6.650274 4.946341 5.920667 25 C 3.989217 7.223150 7.696458 6.400975 7.377675 26 C 4.705703 8.067014 9.029758 7.372778 8.335958 27 C 6.079559 9.153126 10.069543 8.703414 9.673066 28 C 6.767527 9.479689 9.958435 9.170679 10.148277 29 C 6.299387 8.780138 8.773242 8.418622 9.386714 30 C 4.984020 7.642302 7.564217 7.034952 8.002516 31 C 8.197066 10.736286 11.212986 10.596751 11.574217 32 H 7.352412 6.862413 5.487126 4.584171 3.633281 33 H 7.406548 7.253231 2.737646 4.923473 4.573433 34 H 3.017544 2.587246 4.482314 2.439911 2.839497 35 H 6.318725 2.661253 4.490210 6.026308 6.368736 36 H 3.733850 5.619359 3.029128 3.327184 4.060495 37 H 2.444686 6.689260 8.096077 5.282420 6.154292 38 H 4.431521 8.049197 9.368449 7.234393 8.165410 39 H 6.775459 9.893791 11.082164 9.497862 10.454985 40 H 7.123134 9.274416 8.913756 9.030773 9.980975 41 H 4.918518 7.252194 6.643110 6.581225 7.521425 42 H 5.267549 6.497730 2.223970 3.351875 3.512644 43 H 4.666390 6.967138 3.798606 2.601341 2.690575 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184398 1.354973 0.000000 9 N 8.197914 6.630635 6.149598 0.000000 10 N 15.698954 14.237251 13.665010 7.611645 0.000000 11 C 1.353759 1.319046 2.091552 7.831013 15.431887 12 C 1.321299 2.197957 1.339581 7.200944 14.602756 13 C 3.608950 2.433217 1.453657 4.892233 12.323638 14 C 4.483250 2.890350 2.442535 3.774915 11.368315 15 C 4.964767 3.795942 3.315098 3.604291 10.971882 16 C 5.587506 4.289942 4.231937 4.024569 11.128657 17 C 6.168757 5.236269 5.156303 4.838728 11.391130 18 C 6.432644 5.899611 5.522453 5.126430 11.274602 19 C 5.688940 5.400035 4.754935 5.072896 11.463531 20 C 4.802851 4.316134 3.553995 4.522323 11.463191 21 C 5.793097 4.353298 3.768829 2.409290 9.945559 22 C 7.090759 5.402213 5.044694 1.299103 8.870249 23 C 9.187320 7.247391 7.169137 2.303201 7.766199 24 C 9.310164 7.570341 7.251788 1.377651 6.860296 25 C 10.641232 8.983549 8.579198 2.458617 5.385852 26 C 11.817398 10.044979 9.752174 3.743084 4.826400 27 C 13.052330 11.345007 10.983948 4.878459 3.505847 28 C 13.232989 11.694422 11.182845 5.072179 2.591206 29 C 12.202652 10.805716 10.184459 4.219942 3.506272 30 C 10.875531 9.433751 8.845750 2.835792 4.827450 31 C 14.592015 13.098999 12.550757 6.472169 1.157523 32 H 2.150509 2.099985 3.132921 8.589275 16.196341 33 H 2.149176 3.226980 2.128960 7.345825 14.520977 34 H 5.902598 4.280933 4.497726 4.101803 11.203449 35 H 7.464786 6.981128 6.605758 5.585415 11.054992 36 H 6.046612 4.896456 4.044344 2.566744 9.704558 37 H 10.040521 8.017346 8.055484 3.346270 7.734420 38 H 11.857296 9.960772 9.809879 4.102899 5.626924 39 H 13.960233 12.182659 11.890845 5.843224 3.488332 40 H 12.521857 11.278884 10.552284 4.848543 3.489103 41 H 10.100763 8.806474 8.111149 2.457394 5.644111 42 H 3.934441 3.309111 2.068712 4.954293 12.123404 43 H 4.151297 2.778109 2.083244 5.079067 12.379953 11 12 13 14 15 11 C 0.000000 12 C 2.092863 0.000000 13 C 3.481926 2.538635 0.000000 14 C 4.070918 3.612027 1.516217 0.000000 15 C 4.720584 4.144336 2.695916 1.567971 0.000000 16 C 5.116431 5.057509 3.898202 2.589662 1.478407 17 C 5.834701 5.739767 4.984206 3.819888 2.449530 18 C 6.397511 5.872007 5.300989 4.368270 2.816584 19 C 5.874644 4.961874 4.502970 3.884539 2.437606 20 C 4.942558 3.921947 3.176043 2.672442 1.468764 21 C 5.500340 4.800191 2.594250 1.467376 1.580386 22 C 6.623054 6.177066 3.871090 2.617128 2.687354 23 C 8.502937 8.397791 6.064576 4.789408 4.902292 24 C 8.808800 8.382863 6.024637 4.833302 4.740748 25 C 10.211208 9.655281 7.301400 6.185127 5.972658 26 C 11.292247 10.882560 8.499612 7.339298 7.181088 27 C 12.584911 12.072848 9.697488 8.585183 8.354707 28 C 12.902966 12.175732 9.859283 8.844180 8.507601 29 C 11.977645 11.100296 8.854930 7.920826 7.522883 30 C 10.613717 9.797240 7.528259 6.552842 6.197778 31 C 14.299431 13.511045 11.215729 10.236614 9.863006 32 H 1.080588 3.137180 4.464569 4.892140 5.500471 33 H 3.150948 1.079889 2.879948 4.054687 4.431631 34 H 5.195590 5.483963 4.174859 2.766739 2.218510 35 H 7.453441 6.919111 6.345334 5.377918 3.813662 36 H 5.973265 4.902727 2.750832 2.174931 2.208861 37 H 9.268202 9.315284 7.001997 5.728558 5.882027 38 H 11.217596 11.003853 8.618998 7.404218 7.349522 39 H 13.432604 13.014120 10.621636 9.482193 9.286803 40 H 12.407985 11.373713 9.223436 8.393267 7.924681 41 H 9.942532 8.981338 6.797129 5.919131 5.503094 42 H 4.148693 2.668284 1.085135 2.174774 2.907712 43 H 3.892974 3.180717 1.092710 2.117062 3.557931 16 17 18 19 20 16 C 0.000000 17 C 1.344240 0.000000 18 C 2.411878 1.446140 0.000000 19 C 2.772554 2.378431 1.349004 0.000000 20 C 2.436830 2.723949 2.345396 1.333446 0.000000 21 C 2.638989 3.742950 4.083487 3.662139 2.647703 22 C 3.118455 4.179309 4.711377 4.633824 3.879969 23 C 4.784938 5.670315 6.419567 6.697262 6.157642 24 C 4.861827 5.629888 6.080241 6.236499 5.774324 25 C 6.107056 6.701316 6.966113 7.141050 6.828162 26 C 7.154240 7.720334 8.095081 8.394958 8.117758 27 C 8.359313 8.824152 9.066356 9.360779 9.174129 28 C 8.657901 9.038056 9.058385 9.244976 9.130404 29 C 7.822819 8.191855 8.070819 8.128389 8.011587 30 C 6.521486 6.991605 6.967076 7.001069 6.782633 31 C 10.017391 10.325856 10.262857 10.451267 10.405985 32 H 5.663876 6.313169 7.001246 6.630120 5.798688 33 H 5.513738 6.103265 5.986468 4.899310 3.914303 34 H 1.081343 2.108008 3.394891 3.853730 3.427202 35 H 3.307616 2.181861 1.088657 2.160199 3.324112 36 H 3.477837 4.397118 4.403598 3.725770 2.718633 37 H 5.620800 6.456020 7.292412 7.671271 7.171101 38 H 7.188879 7.815396 8.371675 8.752704 8.425543 39 H 9.206128 9.663025 9.975933 10.337798 10.160698 40 H 8.327236 8.618358 8.320739 8.283108 8.232522 41 H 5.996459 6.456213 6.288867 6.173107 5.937908 42 H 4.304639 5.236397 5.258192 4.251604 2.951419 43 H 4.680577 5.870391 6.284358 5.535381 4.205925 21 22 23 24 25 21 C 0.000000 22 C 1.477288 0.000000 23 C 3.890043 2.424747 0.000000 24 C 3.615452 2.219634 1.365236 0.000000 25 C 4.864285 3.588320 2.539039 1.474582 0.000000 26 C 6.102824 4.727178 3.023616 2.507565 1.399437 27 C 7.283176 5.975510 4.405986 3.776831 2.419850 28 C 7.447335 6.306961 5.211363 4.269107 2.794647 29 C 6.478522 5.512631 4.953620 3.762255 2.420055 30 C 5.120026 4.128586 3.772885 2.484440 1.398630 31 C 8.822947 7.722895 6.621431 5.702779 4.228330 32 H 6.331559 7.342537 9.050908 9.478855 10.911717 33 H 5.010779 6.458568 8.787083 8.609360 9.786142 34 H 2.952397 3.073138 4.321907 4.696925 6.031638 35 H 4.930063 5.373979 6.847556 6.425217 7.131848 36 H 1.084756 2.125576 4.475329 3.907889 4.939793 37 H 4.931709 3.482994 1.079533 2.208831 2.944548 38 H 6.306998 4.852662 2.724078 2.737083 2.160561 39 H 8.228582 6.869492 5.064269 4.650158 3.401997 40 H 6.932060 6.144216 5.894666 4.629251 3.402383 41 H 4.457874 3.726134 4.039133 2.673900 2.143535 42 H 2.759940 4.148517 6.475278 6.207083 7.351483 43 H 3.058045 4.073729 6.035829 6.087801 7.361624 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783513 2.421101 1.397462 0.000000 30 C 2.409045 2.783323 2.406127 1.384275 0.000000 31 C 3.716908 2.452473 1.433683 2.452540 3.717616 32 H 11.926113 13.247663 13.643758 12.776435 11.402015 33 H 11.074304 12.194645 12.175172 11.023388 9.775633 34 H 6.936497 8.213570 8.682612 7.987158 6.667075 35 H 8.196052 9.054548 8.979592 8.024346 7.046597 36 H 6.270803 7.329834 7.304810 6.205508 4.916332 37 H 2.911658 4.247230 5.289110 5.314826 4.316030 38 H 1.083652 2.128537 3.381993 3.867090 3.397533 39 H 2.144389 1.083717 2.155261 3.402933 3.867035 40 H 3.867359 3.403058 2.154162 1.083852 2.145713 41 H 3.387019 3.865790 3.390334 2.143752 1.082516 42 H 8.632177 9.740490 9.747648 8.640624 7.374576 43 H 8.488101 9.693895 9.917354 8.980138 7.666220 31 32 33 34 35 31 C 0.000000 32 H 15.054437 0.000000 33 H 13.461966 4.166387 0.000000 34 H 10.072921 5.610205 6.085800 0.000000 35 H 10.098411 8.023355 6.979107 4.187795 0.000000 36 H 8.618878 6.900916 4.882344 3.961439 5.184746 37 H 6.628386 9.737037 9.759701 5.032160 7.665248 38 H 4.579114 11.772779 11.295949 6.811515 8.523249 39 H 2.673610 14.052458 13.176957 8.980793 9.938977 40 H 2.673769 13.255343 11.196369 8.610743 8.218922 41 H 4.593548 10.783089 8.885316 6.288577 6.418421 42 H 11.050177 5.198650 2.576489 4.789622 6.248882 43 H 11.272781 4.796790 3.545868 4.768932 7.313912 36 37 38 39 40 36 H 0.000000 37 H 5.545765 0.000000 38 H 6.634245 2.243048 0.000000 39 H 8.333463 4.693588 2.450811 0.000000 40 H 6.514035 6.336638 4.950917 4.297957 0.000000 41 H 4.097467 4.789946 4.289931 4.949506 2.475368 42 H 2.495250 7.476762 8.882696 10.717534 8.886970 43 H 3.194400 6.906422 8.552186 10.578675 9.394084 41 42 43 41 H 0.000000 42 H 6.535850 0.000000 43 H 7.009498 1.774697 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): 0.3202137 0.0637644 0.0616394 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 2859.4111419441 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.001339 -0.000971 0.000680 Rot= 1.000000 0.000020 -0.000006 -0.000051 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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3170. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3309 1212. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3170. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1763 1301. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 A.U. after 6 cycles NFock= 6 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 -0.000001664 -0.000001124 0.000000031 2 9 0.000000455 0.000001851 -0.000000505 3 9 0.000003235 0.000001264 -0.000000108 4 8 0.000000971 0.000001519 -0.000005504 5 1 -0.000000339 0.000000010 0.000003006 6 7 0.000000964 -0.000001153 0.000001502 7 7 0.000001602 0.000001882 -0.000002356 8 7 0.000001295 0.000000711 0.000003770 9 7 -0.000000600 0.000000473 -0.000000006 10 7 -0.000002109 -0.000000525 0.000002848 11 6 -0.000001564 -0.000003001 -0.000002487 12 6 -0.000000043 0.000001189 0.000000896 13 6 -0.000000093 0.000000054 -0.000000269 14 6 -0.000001474 -0.000003127 0.000002115 15 6 0.000000090 -0.000000230 0.000002131 16 6 -0.000000063 0.000003303 -0.000000785 17 6 0.000002923 -0.000002610 0.000000085 18 6 0.000003572 0.000005517 0.000000485 19 6 0.000002425 -0.000001162 0.000000946 20 6 -0.000003499 -0.000000698 -0.000001062 21 6 0.000001108 0.000002492 -0.000003809 22 6 -0.000000410 -0.000001706 0.000000796 23 6 -0.000000533 0.000000618 -0.000001708 24 6 -0.000001066 -0.000000211 0.000000637 25 6 0.000000404 0.000000163 0.000000004 26 6 -0.000001587 0.000000598 -0.000003053 27 6 -0.000001238 0.000000537 0.000002338 28 6 -0.000001433 -0.000002003 0.000000202 29 6 -0.000000799 0.000001390 0.000001863 30 6 0.000000430 -0.000003892 -0.000000145 31 6 0.000001653 0.000000096 -0.000004213 32 1 -0.000000483 -0.000000371 -0.000000093 33 1 0.000001369 -0.000000901 0.000002439 34 1 -0.000000199 0.000001316 -0.000000759 35 1 0.000001255 0.000000861 -0.000000216 36 1 -0.000000243 -0.000000039 0.000002034 37 1 -0.000001190 0.000000375 -0.000000873 38 1 -0.000001477 0.000000266 -0.000000673 39 1 -0.000000896 0.000000396 -0.000000553 40 1 -0.000000628 -0.000001180 0.000000434 41 1 -0.000000410 -0.000000326 -0.000000608 42 1 0.000000601 -0.000000959 0.000000969 43 1 -0.000000314 -0.000001661 0.000000254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005517 RMS 0.000001699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003178 RMS 0.000000992 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 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 DE= 1.42D-10 DEPred=-3.75D-09 R=-3.78D-02 Trust test=-3.78D-02 RLast= 2.97D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00062 0.00174 0.00313 0.00340 0.00745 Eigenvalues --- 0.01012 0.01353 0.01490 0.01661 0.01825 Eigenvalues --- 0.01884 0.01942 0.01990 0.02005 0.02047 Eigenvalues --- 0.02113 0.02154 0.02170 0.02181 0.02198 Eigenvalues --- 0.02226 0.02233 0.02269 0.02302 0.02426 Eigenvalues --- 0.02450 0.02535 0.02589 0.02723 0.02798 Eigenvalues --- 0.02985 0.03205 0.03680 0.03994 0.05534 Eigenvalues --- 0.05581 0.05700 0.06288 0.06785 0.06942 Eigenvalues --- 0.07327 0.07715 0.09093 0.09807 0.12629 Eigenvalues --- 0.12984 0.13862 0.15217 0.15734 0.15845 Eigenvalues --- 0.15927 0.15937 0.16002 0.16012 0.16117 Eigenvalues --- 0.16441 0.17400 0.19507 0.20486 0.21127 Eigenvalues --- 0.21977 0.22245 0.22613 0.22840 0.23709 Eigenvalues --- 0.24064 0.24242 0.24393 0.24560 0.24973 Eigenvalues --- 0.25057 0.25455 0.25888 0.26382 0.28308 Eigenvalues --- 0.28746 0.29647 0.30032 0.31626 0.31807 Eigenvalues --- 0.33053 0.33754 0.34398 0.34891 0.35058 Eigenvalues --- 0.35145 0.35343 0.35387 0.35461 0.35479 Eigenvalues --- 0.35488 0.35560 0.35675 0.35744 0.35951 Eigenvalues --- 0.35993 0.36196 0.36388 0.40041 0.41479 Eigenvalues --- 0.42709 0.42773 0.44574 0.46137 0.46491 Eigenvalues --- 0.46886 0.47033 0.48317 0.49320 0.49980 Eigenvalues --- 0.50737 0.51016 0.51633 0.53074 0.53946 Eigenvalues --- 0.55853 0.56817 0.57060 0.59903 0.61117 Eigenvalues --- 0.64620 0.66198 1.36602 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-9.42809551D-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. RFO-DIIS uses 4 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24127 0.07824 0.41096 0.26953 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00063057 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.24083 -0.00000 -0.00000 -0.00000 -0.00000 3.24083 R3 2.54101 0.00000 0.00000 -0.00000 0.00000 2.54101 R4 2.55793 0.00000 0.00001 0.00000 0.00001 2.55794 R5 1.85484 -0.00000 -0.00000 -0.00000 -0.00001 1.85483 R6 2.60611 -0.00000 -0.00001 0.00000 -0.00001 2.60610 R7 2.55823 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49689 0.00000 0.00000 -0.00000 0.00000 2.49690 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49264 -0.00000 -0.00000 -0.00000 -0.00000 2.49263 R11 2.53144 -0.00000 -0.00000 0.00000 -0.00000 2.53144 R12 2.74701 -0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60338 0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 0.00000 0.00000 -0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 -0.00000 -0.00000 0.00000 -0.00000 2.86524 R19 2.05061 -0.00000 -0.00000 0.00000 -0.00000 2.05061 R20 2.06492 0.00000 0.00000 -0.00000 0.00000 2.06492 R21 2.96304 -0.00000 0.00003 -0.00000 0.00002 2.96306 R22 2.77294 0.00000 -0.00001 0.00000 -0.00000 2.77294 R23 2.79378 -0.00000 -0.00001 0.00000 -0.00001 2.79377 R24 2.77556 0.00000 -0.00000 0.00000 -0.00000 2.77556 R25 2.98650 0.00000 -0.00001 -0.00000 -0.00001 2.98648 R26 2.54025 -0.00000 -0.00000 -0.00000 -0.00000 2.54024 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73281 0.00000 -0.00000 0.00000 0.00000 2.73281 R29 2.54925 -0.00000 0.00000 -0.00000 0.00000 2.54925 R30 2.05726 -0.00000 -0.00000 0.00000 -0.00000 2.05726 R31 2.51985 -0.00000 0.00000 -0.00000 -0.00000 2.51985 R32 2.79167 0.00000 0.00001 0.00000 0.00001 2.79168 R33 2.04989 0.00000 0.00000 -0.00000 0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 0.00000 -0.00000 2.64455 R38 2.64303 -0.00000 -0.00000 0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 -0.00000 0.00000 2.61407 R40 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R41 2.64280 -0.00000 -0.00000 0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 -0.00000 0.00000 -0.00000 2.64082 R44 2.70927 -0.00000 -0.00000 0.00000 -0.00000 2.70927 R45 2.61590 0.00000 0.00000 -0.00000 0.00000 2.61590 R46 2.04818 -0.00000 -0.00000 0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 -0.00000 0.00000 2.04566 A1 1.55365 -0.00000 -0.00000 -0.00000 -0.00000 1.55364 A2 1.86979 0.00000 0.00001 -0.00000 0.00001 1.86980 A3 1.79678 0.00000 0.00001 -0.00000 0.00001 1.79679 A4 1.79616 0.00000 0.00001 -0.00000 0.00001 1.79616 A5 1.90787 -0.00000 -0.00000 -0.00000 -0.00000 1.90786 A6 2.09493 0.00000 -0.00000 -0.00000 -0.00001 2.09492 A7 2.28027 -0.00000 0.00001 0.00000 0.00001 2.28028 A8 1.95486 0.00000 0.00000 -0.00000 0.00000 1.95486 A9 1.99789 -0.00000 -0.00001 0.00000 -0.00001 1.99788 A10 2.15940 0.00000 0.00001 0.00000 0.00001 2.15941 A11 2.12589 0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92605 -0.00000 -0.00000 0.00000 -0.00000 1.92604 A13 2.21200 0.00000 0.00001 0.00000 0.00001 2.21201 A14 2.14514 -0.00000 -0.00001 -0.00000 -0.00001 2.14513 A15 1.93106 -0.00000 -0.00001 0.00000 -0.00001 1.93105 A16 1.88964 0.00000 0.00001 0.00000 0.00001 1.88965 A17 1.90191 0.00000 -0.00000 -0.00000 -0.00000 1.90190 A18 1.96151 0.00000 0.00001 0.00000 0.00001 1.96151 A19 1.87389 0.00000 -0.00000 -0.00000 -0.00001 1.87389 A20 1.90506 -0.00000 0.00000 0.00000 0.00000 1.90506 A21 1.97115 -0.00000 -0.00001 -0.00000 -0.00001 1.97114 A22 2.00505 0.00000 -0.00001 0.00000 -0.00001 2.00505 A23 2.00653 0.00000 0.00001 -0.00000 0.00001 2.00654 A24 2.12704 -0.00000 0.00000 0.00000 0.00000 2.12704 A25 2.10825 -0.00000 0.00001 0.00000 0.00002 2.10826 A26 2.03173 -0.00000 -0.00002 0.00000 -0.00002 2.03172 A27 2.15131 0.00000 -0.00002 0.00000 -0.00001 2.15129 A28 1.94691 -0.00000 0.00000 -0.00000 0.00000 1.94692 A29 2.08073 0.00000 0.00003 0.00000 0.00003 2.08076 A30 2.10293 -0.00000 0.00000 -0.00000 0.00000 2.10293 A31 2.10027 0.00000 0.00000 0.00000 0.00000 2.10028 A32 2.08292 0.00000 0.00000 -0.00000 0.00000 2.08293 A33 2.09990 -0.00000 -0.00000 -0.00000 -0.00000 2.09989 A34 2.10750 -0.00000 -0.00000 0.00000 -0.00000 2.10750 A35 2.07241 -0.00000 -0.00000 -0.00000 -0.00000 2.07241 A36 2.08696 0.00000 0.00000 -0.00000 0.00000 2.08696 A37 2.03470 -0.00000 0.00001 -0.00000 0.00001 2.03471 A38 2.06158 -0.00000 -0.00001 -0.00000 -0.00001 2.06157 A39 2.17204 0.00000 0.00000 0.00000 0.00000 2.17204 A40 2.12816 -0.00000 -0.00002 0.00000 -0.00001 2.12815 A41 2.05349 0.00000 -0.00000 0.00000 -0.00000 2.05348 A42 2.11356 -0.00000 -0.00001 0.00000 -0.00001 2.11355 A43 2.10862 0.00000 0.00002 -0.00000 0.00002 2.10864 A44 2.18930 -0.00000 -0.00001 -0.00000 -0.00001 2.18929 A45 2.02629 0.00000 0.00001 0.00000 0.00001 2.02630 A46 2.14644 0.00000 0.00003 0.00000 0.00003 2.14647 A47 1.92984 -0.00000 -0.00001 0.00000 -0.00000 1.92983 A48 1.94080 -0.00000 -0.00002 -0.00000 -0.00002 1.94078 A49 1.98896 -0.00000 -0.00000 0.00000 -0.00000 1.98896 A50 2.19489 0.00000 0.00001 -0.00000 0.00000 2.19489 A51 2.09906 -0.00000 -0.00001 0.00000 -0.00001 2.09905 A52 1.93381 0.00000 0.00000 0.00000 0.00000 1.93382 A53 2.10020 -0.00000 -0.00000 0.00000 -0.00000 2.10020 A54 2.24915 -0.00000 -0.00000 -0.00000 -0.00000 2.24914 A55 1.99345 -0.00000 -0.00000 0.00000 -0.00000 1.99344 A56 2.07771 0.00000 0.00000 0.00000 0.00000 2.07771 A57 2.21203 0.00000 0.00000 -0.00000 0.00000 2.21203 A58 2.12018 0.00000 0.00000 -0.00000 0.00000 2.12019 A59 2.08866 -0.00000 -0.00000 -0.00000 -0.00000 2.08866 A60 2.07434 -0.00000 -0.00000 0.00000 -0.00000 2.07433 A61 2.10873 0.00000 0.00000 0.00000 0.00000 2.10874 A62 2.10157 -0.00000 0.00000 0.00000 0.00000 2.10157 A63 2.07289 -0.00000 -0.00000 -0.00000 -0.00000 2.07288 A64 2.09030 -0.00000 -0.00000 -0.00000 -0.00000 2.09030 A65 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A66 2.09412 -0.00000 -0.00000 -0.00000 -0.00000 2.09412 A67 2.09399 0.00000 0.00000 0.00000 0.00000 2.09399 A68 2.09391 0.00000 -0.00000 -0.00000 -0.00000 2.09391 A69 2.09528 -0.00000 0.00000 0.00000 0.00000 2.09528 A70 2.09018 -0.00000 -0.00000 -0.00000 -0.00000 2.09018 A71 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A72 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07645 -0.00000 0.00000 -0.00000 -0.00000 2.07645 A75 2.09791 0.00000 -0.00000 0.00000 -0.00000 2.09791 A76 3.14159 -0.00000 -0.00003 -0.00001 -0.00004 3.14155 A77 3.14185 -0.00000 -0.00000 -0.00000 -0.00001 3.14184 D1 0.00922 -0.00000 -0.00001 -0.00000 -0.00001 0.00921 D2 3.12525 -0.00000 -0.00005 -0.00001 -0.00006 3.12519 D3 -0.00783 0.00000 -0.00001 0.00000 -0.00001 -0.00783 D4 3.14015 0.00000 -0.00009 0.00000 -0.00009 3.14006 D5 -0.81330 0.00000 0.00006 0.00001 0.00007 -0.81324 D6 1.73352 -0.00000 0.00004 0.00001 0.00004 1.73356 D7 2.95452 0.00000 0.00003 0.00001 0.00003 2.95455 D8 -0.00819 -0.00000 -0.00000 -0.00000 -0.00001 -0.00820 D9 3.13400 -0.00000 -0.00001 -0.00000 -0.00001 3.13399 D10 0.00768 0.00000 0.00001 0.00000 0.00001 0.00769 D11 -3.13186 0.00000 -0.00000 -0.00000 -0.00000 -3.13187 D12 -0.00010 -0.00000 0.00001 -0.00000 0.00000 -0.00009 D13 3.12655 -0.00000 -0.00005 -0.00000 -0.00005 3.12650 D14 0.00524 0.00000 -0.00000 0.00000 0.00000 0.00525 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00505 -0.00000 -0.00001 0.00000 -0.00001 -0.00506 D17 3.13459 0.00000 0.00000 0.00000 0.00000 3.13459 D18 -3.12959 0.00000 0.00005 -0.00000 0.00005 -3.12954 D19 0.01005 0.00000 0.00006 0.00000 0.00007 0.01011 D20 -0.87095 0.00000 -0.00004 -0.00001 -0.00005 -0.87100 D21 -3.02761 0.00000 -0.00005 -0.00001 -0.00006 -3.02767 D22 1.18548 -0.00000 -0.00006 -0.00001 -0.00007 1.18541 D23 2.25206 -0.00000 -0.00011 -0.00001 -0.00012 2.25194 D24 0.09539 0.00000 -0.00012 -0.00001 -0.00013 0.09526 D25 -1.97470 -0.00000 -0.00012 -0.00001 -0.00014 -1.97484 D26 -0.00789 0.00000 0.00002 0.00000 0.00003 -0.00787 D27 -3.12547 0.00000 0.00007 0.00001 0.00007 -3.12540 D28 0.00165 -0.00000 -0.00003 0.00000 -0.00003 0.00162 D29 -3.14061 -0.00000 0.00000 -0.00000 0.00000 -3.14061 D30 1.14996 0.00000 0.00002 -0.00000 0.00002 1.14998 D31 -1.34994 0.00000 0.00005 -0.00001 0.00005 -1.34989 D32 -2.65850 0.00000 0.00006 -0.00001 0.00005 -2.65845 D33 -3.01858 -0.00000 0.00003 -0.00000 0.00003 -3.01855 D34 0.76470 0.00000 0.00006 -0.00000 0.00006 0.76476 D35 -0.54386 0.00000 0.00007 -0.00000 0.00006 -0.54380 D36 -0.92353 0.00000 0.00004 -0.00000 0.00003 -0.92350 D37 2.85975 0.00000 0.00006 -0.00000 0.00006 2.85981 D38 1.55119 0.00000 0.00007 -0.00000 0.00007 1.55125 D39 -0.03813 0.00000 -0.00003 -0.00000 -0.00003 -0.03816 D40 -2.56372 0.00000 0.00003 -0.00000 0.00002 -2.56369 D41 2.45041 -0.00000 -0.00005 -0.00000 -0.00006 2.45035 D42 -0.07518 -0.00000 0.00000 -0.00000 -0.00000 -0.07518 D43 0.10044 0.00000 0.00007 0.00000 0.00007 0.10051 D44 2.67378 -0.00000 0.00002 -0.00000 0.00002 2.67380 D45 -2.36175 0.00000 0.00004 0.00000 0.00005 -2.36170 D46 0.21159 0.00000 -0.00000 -0.00000 -0.00000 0.21158 D47 -2.85287 0.00000 0.00011 -0.00000 0.00010 -2.85276 D48 0.30319 0.00000 0.00008 -0.00000 0.00008 0.30327 D49 -0.25747 0.00000 0.00005 -0.00000 0.00005 -0.25742 D50 2.89859 -0.00000 0.00003 -0.00000 0.00003 2.89862 D51 2.32156 0.00000 0.00011 -0.00001 0.00011 2.32167 D52 -0.80556 -0.00000 0.00009 -0.00001 0.00008 -0.80548 D53 0.03085 -0.00000 -0.00013 0.00000 -0.00013 0.03072 D54 3.04241 -0.00000 -0.00010 0.00000 -0.00010 3.04231 D55 -2.52073 0.00000 -0.00007 0.00000 -0.00007 -2.52080 D56 0.49083 0.00000 -0.00004 0.00000 -0.00004 0.49079 D57 1.19153 -0.00000 -0.00014 0.00001 -0.00014 1.19139 D58 -2.08010 -0.00000 -0.00011 0.00001 -0.00010 -2.08020 D59 -0.21485 0.00000 -0.00003 0.00001 -0.00002 -0.21487 D60 -2.56668 0.00000 -0.00003 0.00000 -0.00002 -2.56671 D61 2.31332 0.00000 0.00004 0.00000 0.00004 2.31336 D62 -0.03851 0.00000 0.00004 -0.00000 0.00004 -0.03848 D63 3.13315 -0.00000 -0.00002 -0.00000 -0.00002 3.13313 D64 -0.20398 -0.00000 -0.00002 -0.00000 -0.00003 -0.20400 D65 -0.02305 0.00000 0.00001 -0.00000 0.00001 -0.02304 D66 2.92301 0.00000 0.00000 -0.00000 0.00000 2.92301 D67 -2.84899 0.00000 -0.00002 0.00000 -0.00002 -2.84900 D68 0.46872 -0.00000 -0.00003 0.00001 -0.00002 0.46869 D69 0.48421 0.00000 -0.00001 0.00000 -0.00001 0.48420 D70 -2.48127 -0.00000 -0.00002 0.00001 -0.00002 -2.48129 D71 -0.25704 0.00000 0.00002 -0.00000 0.00002 -0.25702 D72 2.69606 0.00000 0.00003 -0.00001 0.00002 2.69608 D73 2.76696 0.00000 0.00004 -0.00000 0.00004 2.76700 D74 -0.24010 -0.00000 0.00001 -0.00000 0.00001 -0.24009 D75 -0.09111 0.00000 -0.00004 -0.00001 -0.00004 -0.09115 D76 3.02344 -0.00000 -0.00008 -0.00001 -0.00010 3.02334 D77 1.24784 0.00000 -0.00000 -0.00001 -0.00001 1.24783 D78 -1.92080 -0.00000 -0.00005 -0.00001 -0.00006 -1.92086 D79 -2.68775 0.00000 0.00000 -0.00000 -0.00000 -2.68775 D80 0.42680 -0.00000 -0.00005 -0.00001 -0.00005 0.42674 D81 0.00531 0.00000 0.00002 -0.00000 0.00002 0.00533 D82 -3.13555 0.00000 -0.00001 -0.00000 -0.00001 -3.13557 D83 3.13983 -0.00000 0.00011 -0.00000 0.00011 3.13994 D84 -0.00103 0.00000 0.00007 0.00000 0.00008 -0.00096 D85 3.13992 0.00000 0.00102 -0.00000 0.00102 3.14094 D86 -0.00168 0.00000 0.00102 0.00000 0.00102 -0.00066 D87 -0.00243 0.00000 0.00106 -0.00000 0.00106 -0.00137 D88 3.13915 0.00000 0.00106 -0.00000 0.00106 3.14021 D89 -3.14156 -0.00000 0.00004 -0.00000 0.00004 -3.14152 D90 0.00010 0.00000 0.00012 0.00000 0.00012 0.00021 D91 0.00005 -0.00000 0.00004 -0.00000 0.00003 0.00008 D92 -3.14148 0.00000 0.00012 -0.00000 0.00011 -3.14137 D93 -3.14138 -0.00000 -0.00005 -0.00000 -0.00005 -3.14143 D94 0.00012 0.00000 -0.00002 0.00000 -0.00002 0.00010 D95 0.00020 -0.00000 -0.00005 -0.00000 -0.00005 0.00016 D96 -3.14148 0.00000 -0.00002 0.00000 -0.00002 -3.14150 D97 -0.00022 0.00000 -0.00000 0.00000 -0.00000 -0.00022 D98 3.14146 0.00000 0.00002 0.00000 0.00002 3.14149 D99 3.14131 0.00000 -0.00008 0.00000 -0.00008 3.14123 D100 -0.00019 -0.00000 -0.00006 0.00000 -0.00005 -0.00024 D101 0.00014 -0.00000 -0.00002 -0.00000 -0.00002 0.00012 D102 -3.14126 -0.00000 -0.00001 -0.00000 -0.00001 -3.14127 D103 -3.14154 -0.00000 -0.00005 0.00000 -0.00005 -3.14159 D104 0.00024 -0.00000 -0.00004 -0.00000 -0.00004 0.00020 D105 0.00011 -0.00000 0.00001 -0.00000 0.00001 0.00012 D106 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00021 -0.00000 -0.00001 -0.00000 -0.00001 -0.00022 D109 -0.00028 0.00000 0.00002 0.00000 0.00002 -0.00026 D110 3.14140 -0.00000 -0.00000 -0.00000 -0.00001 3.14140 D111 3.14144 0.00000 0.00003 0.00000 0.00003 3.14148 D112 -0.00006 -0.00000 0.00000 -0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.003475 0.000006 NO RMS Displacement 0.000631 0.000004 NO Predicted change in Energy=-2.542662D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733051 5.276218 7.319090 2 9 0 -1.124239 7.878252 3.771782 3 9 0 3.834053 9.718494 3.960865 4 8 0 3.139197 5.677438 4.877634 5 1 0 3.376391 5.429712 3.957970 6 7 0 5.318621 7.406543 0.969547 7 7 0 4.495142 6.001994 2.519064 8 7 0 4.997065 7.113148 3.110134 9 7 0 2.016957 7.547567 8.471802 10 7 0 -0.448075 9.374162 15.437752 11 6 0 4.708304 6.228168 1.237157 12 6 0 5.478244 7.936475 2.169350 13 6 0 4.934060 7.260164 4.554962 14 6 0 3.530436 6.987334 5.059262 15 6 0 2.380779 8.044500 4.920477 16 6 0 1.044578 7.520199 4.566438 17 6 0 0.090816 8.347717 4.105429 18 6 0 0.283367 9.778258 4.193755 19 6 0 1.558820 10.217472 4.182535 20 6 0 2.589515 9.395858 4.384266 21 6 0 3.039565 7.615186 6.291347 22 6 0 2.290492 6.927931 7.363244 23 6 0 1.090063 5.482134 8.895571 24 6 0 1.333213 6.743685 9.357348 25 6 0 0.942612 7.293555 10.668633 26 6 0 0.246383 6.522539 11.606302 27 6 0 -0.113419 7.052218 12.832483 28 6 0 0.221133 8.374176 13.142858 29 6 0 0.916370 9.154682 12.215305 30 6 0 1.271044 8.614245 10.991231 31 6 0 -0.149232 8.927517 14.412539 32 1 0 4.413479 5.518992 0.477012 33 1 0 5.925039 8.892385 2.399064 34 1 0 0.837712 6.466609 4.694716 35 1 0 -0.579453 10.398457 4.430540 36 1 0 3.646586 8.420380 6.691203 37 1 0 0.580530 4.667270 9.387267 38 1 0 -0.020751 5.496376 11.382849 39 1 0 -0.652567 6.446837 13.551700 40 1 0 1.175485 10.179178 12.456137 41 1 0 1.809512 9.212452 10.267323 42 1 0 5.278691 8.256799 4.810821 43 1 0 5.595433 6.522720 5.016240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245767 0.000000 3 F 5.951949 5.292154 0.000000 4 O 2.845862 4.923756 4.201598 0.000000 5 H 3.744497 5.126957 4.313132 0.981535 0.000000 6 N 7.596795 7.041695 4.061655 4.797170 4.075634 7 N 5.585351 6.055335 4.040817 2.739849 1.910382 8 N 5.634128 6.204315 2.977275 2.938876 2.485833 9 N 2.562884 5.662742 5.325721 4.204147 5.167983 10 N 9.352173 11.780908 12.254555 11.749485 12.726769 11 C 6.837269 6.570058 4.512790 4.002309 3.132786 12 C 6.900960 6.794406 3.014711 4.231925 3.728378 13 C 4.671499 6.139901 2.757961 2.414679 2.476547 14 C 3.356387 4.910940 2.959373 1.379089 1.913834 15 C 3.719715 3.692193 2.415598 2.485964 2.958848 16 C 3.617532 2.337402 3.602830 2.807141 3.190254 17 C 4.739056 1.344647 3.988953 4.125447 4.396760 18 C 5.669009 2.401965 3.558817 5.043826 5.341558 19 C 5.855282 3.583221 2.339830 4.857228 5.126075 20 C 5.130122 4.058353 1.353601 3.791070 4.065860 21 C 2.869496 4.873877 3.238250 2.400704 3.214716 22 C 1.743802 5.045997 4.663261 2.909002 3.875529 23 C 1.714972 6.074350 7.058863 4.514522 5.441503 24 C 2.543192 6.206839 6.650242 4.946342 5.920675 25 C 3.989220 7.223592 7.696422 6.400976 7.377682 26 C 4.705708 8.068225 9.029851 7.372757 8.335959 27 C 6.079567 9.154255 10.069616 8.703399 9.673070 28 C 6.767534 9.480139 9.958382 9.170683 10.148285 29 C 6.299395 8.779888 8.773057 8.418646 9.386729 30 C 4.984024 7.641957 7.564021 7.034977 8.002531 31 C 8.197072 10.736727 11.212925 10.596754 11.574225 32 H 7.352392 6.862065 5.487147 4.584144 3.633262 33 H 7.406489 7.252940 2.737499 4.923425 4.573390 34 H 3.017615 2.587237 4.482338 2.439894 2.839514 35 H 6.318919 2.661238 4.490209 6.026299 6.368709 36 H 3.733847 5.619403 3.029025 3.327192 4.060501 37 H 2.444684 6.689567 8.096055 5.282424 6.154301 38 H 4.431526 8.051047 9.368651 7.234354 8.165405 39 H 6.775467 9.895363 11.082311 9.497835 10.454985 40 H 7.123141 9.273672 8.913464 9.030810 9.980994 41 H 4.918523 7.251140 6.642759 6.581272 7.521447 42 H 5.267527 6.497724 2.223951 3.351866 3.512623 43 H 4.666356 6.967074 3.798585 2.601309 2.690492 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197847 6.630632 6.149573 0.000000 10 N 15.698894 14.237255 13.664989 7.611656 0.000000 11 C 1.353761 1.319045 2.091558 7.830980 15.431865 12 C 1.321300 2.197955 1.339581 7.200879 14.602695 13 C 3.608950 2.433213 1.453655 4.892210 12.323615 14 C 4.483203 2.890356 2.442525 3.774905 11.368314 15 C 4.964650 3.795938 3.315073 3.604333 10.971942 16 C 5.587305 4.289881 4.231863 4.024691 11.128822 17 C 6.168429 5.236130 5.156166 4.838953 11.391468 18 C 6.432288 5.899475 5.522318 5.126695 11.275007 19 C 5.688648 5.399943 4.754830 5.073076 11.463801 20 C 4.802676 4.316098 3.553938 4.522383 11.463289 21 C 5.793029 4.353299 3.768815 2.409291 9.945570 22 C 7.090698 5.402214 5.044679 1.299104 8.870259 23 C 9.187269 7.247390 7.169111 2.303199 7.766202 24 C 9.310106 7.570339 7.251758 1.377652 6.860300 25 C 10.641169 8.983544 8.579163 2.458619 5.385856 26 C 11.817344 10.044940 9.752060 3.743088 4.826390 27 C 13.052274 11.344973 10.983844 4.878464 3.505831 28 C 13.232921 11.694417 11.182811 5.072182 2.591207 29 C 12.202576 10.805745 10.184501 4.219944 3.506287 30 C 10.875457 9.433784 8.845802 2.835791 4.827463 31 C 14.591943 13.098994 12.550724 6.472171 1.157524 32 H 2.150517 2.099985 3.132928 8.589243 16.196321 33 H 2.149183 3.226975 2.128954 7.345732 14.520885 34 H 5.902449 4.280902 4.497680 4.101886 11.203569 35 H 7.464403 6.980985 6.605625 5.585760 11.055549 36 H 6.046562 4.896466 4.044342 2.566715 9.704539 37 H 10.040475 8.017349 8.055463 3.346268 7.734419 38 H 11.857254 9.960703 9.809701 4.102905 5.626907 39 H 13.960183 12.182605 11.890694 5.843230 3.488301 40 H 12.521774 11.278936 10.552382 4.848543 3.489131 41 H 10.100682 8.806541 8.111283 2.457391 5.644129 42 H 3.934452 3.309116 2.068717 4.954261 12.123367 43 H 4.151324 2.778072 2.083240 5.079046 12.379929 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538637 0.000000 14 C 4.070896 3.611982 1.516217 0.000000 15 C 4.720517 4.144232 2.695928 1.567983 0.000000 16 C 5.116282 5.057342 3.898181 2.589654 1.478400 17 C 5.834438 5.739504 4.984161 3.819872 2.449525 18 C 6.397240 5.871723 5.300963 4.368273 2.816590 19 C 5.874440 4.961628 4.502957 3.884548 2.437618 20 C 4.942451 3.921786 3.176038 2.672440 1.468762 21 C 5.500305 4.800130 2.594260 1.467374 1.580378 22 C 6.623023 6.177010 3.871082 2.617121 2.687376 23 C 8.502914 8.397736 6.064535 4.789396 4.902351 24 C 8.808774 8.382801 6.024596 4.833291 4.740816 25 C 10.211182 9.655212 7.301352 6.185115 5.972733 26 C 11.292235 10.882447 8.499400 7.339263 7.181384 27 C 12.584898 12.072738 9.697300 8.585153 8.354968 28 C 12.902937 12.175659 9.859242 8.844170 8.507662 29 C 11.977603 11.100267 8.855048 7.920839 7.522733 30 C 10.613674 9.797218 7.528398 6.552858 6.197594 31 C 14.299400 13.510971 11.215691 10.236604 9.863058 32 H 1.080589 3.137189 4.464568 4.892117 5.500404 33 H 3.150956 1.079889 2.879945 4.054626 4.431502 34 H 5.195484 5.483841 4.174844 2.766733 2.218505 35 H 7.453146 6.918817 6.345328 5.377940 3.813676 36 H 5.973246 4.902682 2.750857 2.174935 2.208852 37 H 9.268183 9.315236 7.001963 5.728549 5.882074 38 H 11.217600 11.003708 8.618650 7.404163 7.350002 39 H 13.432600 13.013983 10.621356 9.482150 9.287181 40 H 12.407933 11.373717 9.223669 8.393296 7.924377 41 H 9.942477 8.981363 6.797447 5.919175 5.502656 42 H 4.148706 2.668295 1.085134 2.174779 2.907747 43 H 3.892972 3.180758 1.092710 2.117057 3.557947 16 17 18 19 20 16 C 0.000000 17 C 1.344238 0.000000 18 C 2.411880 1.446141 0.000000 19 C 2.772564 2.378438 1.349006 0.000000 20 C 2.436824 2.723940 2.345388 1.333446 0.000000 21 C 2.638998 3.742988 4.083553 3.662184 2.647697 22 C 3.118526 4.179440 4.711536 4.633933 3.879998 23 C 4.785099 5.670584 6.419853 6.697453 6.157716 24 C 4.862006 5.630197 6.080584 6.236729 5.774414 25 C 6.107254 6.701675 6.966519 7.141322 6.828267 26 C 7.154868 7.721306 8.096105 8.395674 8.118130 27 C 8.359872 8.825049 9.067323 9.361454 9.174469 28 C 8.658079 9.038407 9.058795 9.245244 9.130499 29 C 7.822604 8.191631 8.070613 8.128202 8.011414 30 C 6.521211 6.991298 6.966786 7.000821 6.782424 31 C 10.017556 10.326195 10.263257 10.451527 10.406072 32 H 5.663720 6.312885 7.000954 6.629909 5.798584 33 H 5.513556 6.102991 5.986163 4.899030 3.914106 34 H 1.081343 2.108004 3.394890 3.853739 3.427199 35 H 3.307615 2.181856 1.088657 2.160202 3.324110 36 H 3.477844 4.397159 4.403672 3.725819 2.718624 37 H 5.620938 6.456262 7.292672 7.671443 7.171163 38 H 7.189871 7.816868 8.373175 8.753760 8.426127 39 H 9.206919 9.664264 9.977248 10.338722 10.161185 40 H 8.326743 8.617718 8.320070 8.282566 8.232142 41 H 5.995743 6.455278 6.287884 6.172322 5.937373 42 H 4.304651 5.236401 5.258220 4.251638 2.951453 43 H 4.680551 5.870349 6.284350 5.535386 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864287 3.588322 2.539042 1.474582 0.000000 26 C 6.102826 4.727184 3.023624 2.507568 1.399437 27 C 7.283179 5.975518 4.405997 3.776837 2.419854 28 C 7.447337 6.306965 5.211371 4.269111 2.794649 29 C 6.478524 5.512633 4.953626 3.762257 2.420057 30 C 5.120028 4.128586 3.772886 2.484438 1.398628 31 C 8.822947 7.722898 6.621439 5.702782 4.228332 32 H 6.331522 7.342505 9.050889 9.478833 10.911697 33 H 5.010695 6.458490 8.787002 8.609268 9.786041 34 H 2.952392 3.073179 4.322043 4.697066 6.031793 35 H 4.930162 5.374187 6.847921 6.425659 7.132384 36 H 1.084756 2.125567 4.475303 3.907855 4.939753 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307002 4.852671 2.724089 2.737088 2.160561 39 H 8.228585 6.869501 5.064282 4.650165 3.402000 40 H 6.932061 6.144217 5.894671 4.629253 3.402384 41 H 4.457877 3.726131 4.039132 2.673898 2.143533 42 H 2.759948 4.148504 6.475226 6.207030 7.351421 43 H 3.058078 4.073728 6.035759 6.087739 7.361554 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421101 1.397462 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452470 1.433683 2.452539 3.717616 32 H 11.926143 13.247689 13.643735 12.776366 11.401943 33 H 11.074138 12.194483 12.175064 11.023345 9.775600 34 H 6.937062 8.214064 8.682747 7.986939 6.666800 35 H 8.197335 9.055780 8.980153 8.024153 7.046306 36 H 6.270676 7.329722 7.304773 6.205560 4.916403 37 H 2.911665 4.247241 5.289119 5.314833 4.316031 38 H 1.083652 2.128537 3.381992 3.867090 3.397530 39 H 2.144392 1.083716 2.155258 3.402931 3.867033 40 H 3.867358 3.403056 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143753 1.082517 42 H 8.631938 9.740274 9.747590 8.640742 7.374718 43 H 8.487712 9.693555 9.917303 8.980389 7.666507 31 32 33 34 35 31 C 0.000000 32 H 15.054411 0.000000 33 H 13.461856 4.166399 0.000000 34 H 10.073044 5.610090 6.085663 0.000000 35 H 10.098963 8.023026 6.978794 4.187789 0.000000 36 H 8.618843 6.900895 4.882273 3.961434 5.184863 37 H 6.628395 9.737021 9.759629 5.032276 7.665586 38 H 4.579111 11.772858 11.295737 6.812447 8.525089 39 H 2.673605 14.052516 13.176756 8.981509 9.940634 40 H 2.673769 13.255239 11.196374 8.610280 8.218156 41 H 4.593548 10.782972 8.885353 6.287925 6.417304 42 H 11.050122 5.198662 2.576491 4.789630 6.248934 43 H 11.272740 4.796777 3.545922 4.768903 7.313932 36 37 38 39 40 36 H 0.000000 37 H 5.545746 0.000000 38 H 6.634056 2.243057 0.000000 39 H 8.333307 4.693601 2.450813 0.000000 40 H 6.514151 6.336644 4.950915 4.297953 0.000000 41 H 4.097664 4.789946 4.289928 4.949505 2.475370 42 H 2.495268 7.476717 8.882318 10.717218 8.887221 43 H 3.194467 6.906361 8.551527 10.578154 9.394556 41 42 43 41 H 0.000000 42 H 6.536198 0.000000 43 H 7.010116 1.774698 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): 0.3202105 0.0637644 0.0616384 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 2859.4086764271 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000850 0.000650 -0.000444 Rot= 1.000000 -0.000013 0.000006 0.000034 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 392. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1676 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3002. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 2333 1819. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 A.U. after 6 cycles NFock= 6 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 -0.000000876 0.000000022 -0.000000477 2 9 0.000000588 0.000001896 -0.000000482 3 9 0.000001540 -0.000000076 0.000000603 4 8 -0.000000351 0.000000028 -0.000000219 5 1 -0.000000409 0.000000111 -0.000000254 6 7 0.000000864 -0.000000009 0.000000478 7 7 -0.000000151 -0.000000263 0.000000168 8 7 0.000000391 -0.000000492 0.000000264 9 7 -0.000000251 -0.000000291 -0.000000158 10 7 -0.000000562 -0.000000549 -0.000000261 11 6 0.000000516 0.000000209 0.000000376 12 6 0.000000937 -0.000000496 0.000000379 13 6 0.000000148 -0.000000785 0.000000402 14 6 -0.000000054 -0.000000073 0.000000065 15 6 0.000000363 0.000000110 0.000000237 16 6 0.000000383 0.000000955 -0.000000159 17 6 0.000000882 0.000001362 -0.000000232 18 6 0.000001298 0.000001267 0.000000169 19 6 0.000001268 0.000000855 0.000000272 20 6 0.000001089 0.000000264 0.000000592 21 6 0.000000227 -0.000000285 0.000000008 22 6 -0.000000517 -0.000000044 -0.000000068 23 6 -0.000001267 0.000000092 -0.000000719 24 6 -0.000000644 -0.000000121 -0.000000197 25 6 -0.000000762 -0.000000181 -0.000000244 26 6 -0.000001125 -0.000000112 -0.000000432 27 6 -0.000001147 0.000000079 -0.000000362 28 6 -0.000000668 -0.000000256 -0.000000089 29 6 -0.000000363 -0.000000643 0.000000297 30 6 -0.000000340 -0.000000399 0.000000056 31 6 -0.000000670 -0.000000787 -0.000000249 32 1 0.000000210 0.000000330 -0.000000009 33 1 0.000001258 -0.000000618 0.000000855 34 1 -0.000000082 0.000001008 -0.000000413 35 1 0.000001590 0.000001552 0.000000109 36 1 0.000000461 -0.000000600 0.000000413 37 1 -0.000001622 0.000000147 -0.000000792 38 1 -0.000001508 -0.000000020 -0.000000737 39 1 -0.000001478 -0.000000130 -0.000000692 40 1 0.000000146 -0.000000701 0.000000310 41 1 0.000000149 -0.000000485 0.000000217 42 1 0.000000598 -0.000000820 0.000000624 43 1 -0.000000058 -0.000001052 0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001896 RMS 0.000000658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000402 RMS 0.000000069 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 116 117 118 124 160 208 210 211 212 DE= -2.76D-09 DEPred=-2.54D-09 R= 1.08D+00 Trust test= 1.08D+00 RLast= 2.16D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00041 0.00152 0.00271 0.00333 0.00729 Eigenvalues --- 0.01019 0.01292 0.01488 0.01652 0.01821 Eigenvalues --- 0.01881 0.01932 0.01969 0.02011 0.02043 Eigenvalues --- 0.02115 0.02154 0.02170 0.02192 0.02203 Eigenvalues --- 0.02226 0.02233 0.02284 0.02308 0.02426 Eigenvalues --- 0.02456 0.02535 0.02584 0.02737 0.02798 Eigenvalues --- 0.02903 0.03259 0.03673 0.03930 0.05504 Eigenvalues --- 0.05565 0.05726 0.06304 0.06793 0.06964 Eigenvalues --- 0.07281 0.07735 0.09123 0.09783 0.12562 Eigenvalues --- 0.13008 0.13860 0.15176 0.15726 0.15841 Eigenvalues --- 0.15921 0.15926 0.16002 0.16012 0.16105 Eigenvalues --- 0.16424 0.17383 0.19619 0.20410 0.21093 Eigenvalues --- 0.21968 0.22214 0.22607 0.22835 0.23714 Eigenvalues --- 0.23957 0.24248 0.24302 0.24434 0.24978 Eigenvalues --- 0.25072 0.25395 0.25815 0.26079 0.28177 Eigenvalues --- 0.28782 0.29594 0.30084 0.31580 0.31873 Eigenvalues --- 0.32969 0.33424 0.34352 0.34885 0.35031 Eigenvalues --- 0.35082 0.35297 0.35369 0.35395 0.35460 Eigenvalues --- 0.35482 0.35530 0.35591 0.35737 0.35903 Eigenvalues --- 0.35995 0.36104 0.36341 0.39900 0.41521 Eigenvalues --- 0.42700 0.42775 0.43942 0.46134 0.46180 Eigenvalues --- 0.46884 0.47012 0.48260 0.49009 0.49263 Eigenvalues --- 0.50722 0.51023 0.51629 0.52888 0.53925 Eigenvalues --- 0.55143 0.56304 0.56964 0.59942 0.60871 Eigenvalues --- 0.64627 0.65782 1.35641 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-5.96337704D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 1.35375 -0.35375 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00022815 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 -0.00000 0.00000 3.29531 R2 3.24083 0.00000 -0.00000 0.00000 0.00000 3.24083 R3 2.54101 0.00000 0.00000 0.00000 0.00000 2.54101 R4 2.55794 0.00000 0.00000 -0.00000 0.00000 2.55794 R5 1.85483 0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60610 -0.00000 -0.00000 0.00000 -0.00000 2.60610 R7 2.55824 0.00000 0.00000 -0.00000 0.00000 2.55824 R8 2.49690 -0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56053 -0.00000 0.00000 -0.00000 0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 0.00000 -0.00000 2.49263 R11 2.53144 0.00000 -0.00000 0.00000 0.00000 2.53144 R12 2.74701 -0.00000 -0.00000 0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60338 0.00000 0.00000 -0.00000 0.00000 2.60338 R15 2.18740 -0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 -0.00000 0.00000 -0.00000 2.86524 R19 2.05061 0.00000 -0.00000 0.00000 -0.00000 2.05061 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96306 -0.00000 0.00001 -0.00000 0.00000 2.96306 R22 2.77294 -0.00000 -0.00000 0.00000 -0.00000 2.77293 R23 2.79377 -0.00000 -0.00000 0.00000 -0.00000 2.79377 R24 2.77556 0.00000 -0.00000 0.00000 -0.00000 2.77556 R25 2.98648 -0.00000 -0.00001 0.00000 -0.00000 2.98648 R26 2.54024 -0.00000 -0.00000 0.00000 0.00000 2.54024 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73281 -0.00000 0.00000 -0.00000 -0.00000 2.73281 R29 2.54925 -0.00000 0.00000 -0.00000 0.00000 2.54925 R30 2.05726 -0.00000 -0.00000 -0.00000 -0.00000 2.05726 R31 2.51985 0.00000 -0.00000 0.00000 0.00000 2.51985 R32 2.79168 0.00000 0.00000 -0.00000 0.00000 2.79168 R33 2.04989 0.00000 0.00000 -0.00000 0.00000 2.04989 R34 2.57992 0.00000 -0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 -0.00000 0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 0.00000 0.00000 2.64455 R38 2.64302 -0.00000 -0.00000 0.00000 0.00000 2.64302 R39 2.61407 0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 0.00000 -0.00000 0.00000 0.00000 2.04781 R41 2.64280 -0.00000 -0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 -0.00000 0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 -0.00000 -0.00000 -0.00000 2.64082 R44 2.70927 -0.00000 -0.00000 -0.00000 -0.00000 2.70927 R45 2.61590 0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 -0.00000 -0.00000 0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 -0.00000 0.00000 2.04566 A1 1.55364 -0.00000 -0.00000 0.00000 -0.00000 1.55364 A2 1.86980 -0.00000 0.00000 -0.00000 0.00000 1.86980 A3 1.79679 -0.00000 0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 0.00000 -0.00000 -0.00000 1.79616 A5 1.90786 0.00000 -0.00000 0.00000 0.00000 1.90786 A6 2.09492 -0.00000 -0.00000 0.00000 -0.00000 2.09492 A7 2.28028 -0.00000 0.00000 -0.00000 0.00000 2.28028 A8 1.95486 0.00000 0.00000 -0.00000 0.00000 1.95486 A9 1.99788 0.00000 -0.00000 0.00000 0.00000 1.99789 A10 2.15941 -0.00000 0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 -0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 -0.00000 -0.00000 0.00000 0.00000 1.92604 A13 2.21201 0.00000 0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93105 -0.00000 -0.00000 0.00000 -0.00000 1.93105 A16 1.88965 0.00000 0.00000 -0.00000 0.00000 1.88965 A17 1.90190 -0.00000 -0.00000 0.00000 -0.00000 1.90190 A18 1.96151 0.00000 0.00000 -0.00000 0.00000 1.96151 A19 1.87389 0.00000 -0.00000 0.00000 0.00000 1.87389 A20 1.90506 -0.00000 0.00000 -0.00000 -0.00000 1.90506 A21 1.97114 -0.00000 -0.00000 0.00000 -0.00000 1.97114 A22 2.00505 0.00000 -0.00000 0.00000 0.00000 2.00505 A23 2.00654 0.00000 0.00000 -0.00000 0.00000 2.00655 A24 2.12704 0.00000 0.00000 -0.00000 0.00000 2.12704 A25 2.10826 0.00000 0.00001 -0.00001 -0.00000 2.10826 A26 2.03172 0.00000 -0.00001 0.00000 -0.00000 2.03171 A27 2.15129 -0.00000 -0.00001 0.00000 -0.00000 2.15129 A28 1.94692 0.00000 0.00000 0.00000 0.00000 1.94692 A29 2.08076 0.00000 0.00001 -0.00001 -0.00000 2.08076 A30 2.10293 -0.00000 0.00000 0.00000 0.00000 2.10294 A31 2.10028 0.00000 0.00000 -0.00000 0.00000 2.10028 A32 2.08293 -0.00000 0.00000 -0.00000 -0.00000 2.08293 A33 2.09989 -0.00000 -0.00000 0.00000 -0.00000 2.09989 A34 2.10750 -0.00000 -0.00000 0.00000 -0.00000 2.10750 A35 2.07241 0.00000 -0.00000 0.00000 0.00000 2.07241 A36 2.08696 0.00000 0.00000 -0.00000 -0.00000 2.08696 A37 2.03471 0.00000 0.00000 -0.00000 0.00000 2.03471 A38 2.06157 0.00000 -0.00000 0.00000 -0.00000 2.06157 A39 2.17204 -0.00000 0.00000 -0.00000 -0.00000 2.17204 A40 2.12815 -0.00000 -0.00001 0.00000 -0.00000 2.12815 A41 2.05348 -0.00000 -0.00000 -0.00000 -0.00000 2.05348 A42 2.11355 0.00000 -0.00000 0.00000 -0.00000 2.11354 A43 2.10864 -0.00000 0.00001 -0.00000 0.00000 2.10864 A44 2.18929 0.00000 -0.00000 0.00001 0.00000 2.18929 A45 2.02630 -0.00000 0.00000 -0.00001 -0.00000 2.02630 A46 2.14647 -0.00000 0.00001 -0.00002 -0.00001 2.14646 A47 1.92983 0.00000 -0.00000 0.00000 0.00000 1.92983 A48 1.94078 -0.00000 -0.00001 0.00001 0.00000 1.94079 A49 1.98896 0.00000 -0.00000 0.00000 0.00000 1.98896 A50 2.19489 0.00000 0.00000 -0.00000 -0.00000 2.19489 A51 2.09905 -0.00000 -0.00000 0.00000 0.00000 2.09905 A52 1.93382 0.00000 0.00000 -0.00000 0.00000 1.93382 A53 2.10020 0.00000 -0.00000 0.00000 0.00000 2.10020 A54 2.24914 -0.00000 -0.00000 0.00000 -0.00000 2.24914 A55 1.99344 -0.00000 -0.00000 0.00000 -0.00000 1.99344 A56 2.07771 -0.00000 0.00000 -0.00000 -0.00000 2.07771 A57 2.21203 0.00000 0.00000 -0.00000 0.00000 2.21203 A58 2.12019 0.00000 0.00000 -0.00000 0.00000 2.12019 A59 2.08866 -0.00000 -0.00000 0.00000 0.00000 2.08866 A60 2.07433 -0.00000 -0.00000 0.00000 -0.00000 2.07433 A61 2.10874 -0.00000 0.00000 -0.00000 0.00000 2.10874 A62 2.10157 -0.00000 0.00000 -0.00000 0.00000 2.10157 A63 2.07288 0.00000 -0.00000 0.00000 -0.00000 2.07288 A64 2.09030 0.00000 -0.00000 0.00000 0.00000 2.09030 A65 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A66 2.09412 -0.00000 -0.00000 0.00000 0.00000 2.09412 A67 2.09399 0.00000 0.00000 -0.00000 -0.00000 2.09399 A68 2.09391 -0.00000 -0.00000 0.00000 0.00000 2.09391 A69 2.09528 0.00000 0.00000 -0.00000 -0.00000 2.09528 A70 2.09018 0.00000 -0.00000 0.00000 0.00000 2.09018 A71 2.09368 -0.00000 -0.00000 0.00000 0.00000 2.09369 A72 2.09932 -0.00000 0.00000 -0.00000 -0.00000 2.09932 A73 2.10883 -0.00000 0.00000 -0.00000 0.00000 2.10883 A74 2.07645 -0.00000 -0.00000 0.00000 0.00000 2.07645 A75 2.09791 0.00000 -0.00000 -0.00000 -0.00000 2.09791 A76 3.14155 0.00000 -0.00001 0.00002 0.00001 3.14156 A77 3.14184 -0.00000 -0.00000 0.00000 -0.00000 3.14184 D1 0.00921 0.00000 -0.00000 0.00000 0.00000 0.00921 D2 3.12519 -0.00000 -0.00002 0.00002 -0.00001 3.12518 D3 -0.00783 -0.00000 -0.00000 -0.00000 -0.00001 -0.00784 D4 3.14006 -0.00000 -0.00003 -0.00001 -0.00004 3.14002 D5 -0.81324 -0.00000 0.00002 -0.00002 0.00000 -0.81324 D6 1.73356 -0.00000 0.00002 -0.00001 0.00000 1.73356 D7 2.95455 -0.00000 0.00001 -0.00001 0.00000 2.95455 D8 -0.00820 0.00000 -0.00000 0.00000 0.00000 -0.00820 D9 3.13399 0.00000 -0.00000 0.00000 0.00000 3.13399 D10 0.00769 -0.00000 0.00000 -0.00000 -0.00000 0.00769 D11 -3.13187 -0.00000 -0.00000 0.00000 0.00000 -3.13187 D12 -0.00009 0.00000 0.00000 -0.00000 0.00000 -0.00009 D13 3.12650 0.00000 -0.00002 0.00002 0.00000 3.12650 D14 0.00525 -0.00000 0.00000 -0.00000 -0.00000 0.00525 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00506 -0.00000 -0.00000 0.00000 -0.00000 -0.00506 D17 3.13459 -0.00000 0.00000 -0.00000 -0.00000 3.13459 D18 -3.12954 0.00000 0.00002 -0.00002 -0.00000 -3.12954 D19 0.01011 -0.00000 0.00002 -0.00003 -0.00000 0.01011 D20 -0.87100 0.00000 -0.00002 0.00001 -0.00001 -0.87101 D21 -3.02767 0.00000 -0.00002 0.00001 -0.00001 -3.02768 D22 1.18541 0.00000 -0.00002 0.00002 -0.00001 1.18540 D23 2.25194 0.00000 -0.00004 0.00004 -0.00001 2.25193 D24 0.09526 0.00000 -0.00005 0.00004 -0.00001 0.09526 D25 -1.97484 0.00000 -0.00005 0.00004 -0.00001 -1.97484 D26 -0.00787 0.00000 0.00001 -0.00000 0.00000 -0.00786 D27 -3.12540 0.00000 0.00003 -0.00001 0.00001 -3.12539 D28 0.00162 -0.00000 -0.00001 0.00000 -0.00001 0.00161 D29 -3.14061 -0.00000 0.00000 0.00001 0.00001 -3.14060 D30 1.14998 -0.00000 0.00001 -0.00001 0.00000 1.14998 D31 -1.34989 0.00000 0.00002 -0.00001 0.00000 -1.34989 D32 -2.65845 -0.00000 0.00002 -0.00001 0.00000 -2.65845 D33 -3.01855 -0.00000 0.00001 -0.00001 0.00000 -3.01855 D34 0.76476 -0.00000 0.00002 -0.00002 0.00000 0.76476 D35 -0.54380 -0.00000 0.00002 -0.00002 0.00000 -0.54380 D36 -0.92350 0.00000 0.00001 -0.00001 0.00000 -0.92350 D37 2.85981 0.00000 0.00002 -0.00002 0.00000 2.85981 D38 1.55125 0.00000 0.00002 -0.00002 0.00000 1.55126 D39 -0.03816 0.00000 -0.00001 0.00001 -0.00000 -0.03816 D40 -2.56369 0.00000 0.00001 -0.00000 0.00001 -2.56369 D41 2.45035 -0.00000 -0.00002 0.00002 -0.00000 2.45035 D42 -0.07518 -0.00000 -0.00000 0.00001 0.00001 -0.07518 D43 0.10051 -0.00000 0.00003 -0.00003 -0.00001 0.10050 D44 2.67380 -0.00000 0.00001 -0.00001 -0.00000 2.67379 D45 -2.36170 0.00000 0.00002 -0.00002 -0.00001 -2.36171 D46 0.21158 0.00000 -0.00000 -0.00000 -0.00000 0.21158 D47 -2.85276 0.00000 0.00004 -0.00002 0.00002 -2.85275 D48 0.30327 0.00000 0.00003 -0.00001 0.00002 0.30329 D49 -0.25742 0.00000 0.00002 -0.00001 0.00001 -0.25741 D50 2.89862 0.00000 0.00001 -0.00000 0.00001 2.89862 D51 2.32167 0.00000 0.00004 -0.00002 0.00002 2.32169 D52 -0.80548 -0.00000 0.00003 -0.00001 0.00002 -0.80547 D53 0.03072 0.00000 -0.00005 0.00002 -0.00002 0.03070 D54 3.04231 -0.00000 -0.00003 0.00001 -0.00002 3.04229 D55 -2.52080 0.00000 -0.00003 0.00001 -0.00001 -2.52082 D56 0.49079 -0.00000 -0.00001 0.00000 -0.00001 0.49078 D57 1.19139 -0.00000 -0.00005 0.00003 -0.00002 1.19137 D58 -2.08020 -0.00000 -0.00004 0.00002 -0.00002 -2.08022 D59 -0.21487 -0.00000 -0.00001 -0.00000 -0.00001 -0.21488 D60 -2.56671 -0.00000 -0.00001 0.00000 -0.00001 -2.56671 D61 2.31336 -0.00000 0.00001 -0.00001 -0.00000 2.31336 D62 -0.03848 -0.00000 0.00001 -0.00001 0.00000 -0.03848 D63 3.13313 -0.00000 -0.00001 0.00000 -0.00000 3.13313 D64 -0.20400 -0.00000 -0.00001 0.00000 -0.00000 -0.20401 D65 -0.02304 0.00000 0.00000 -0.00000 -0.00000 -0.02304 D66 2.92301 -0.00000 0.00000 -0.00000 -0.00000 2.92300 D67 -2.84900 0.00000 -0.00001 0.00000 -0.00000 -2.84901 D68 0.46869 0.00000 -0.00001 0.00001 -0.00000 0.46869 D69 0.48420 0.00000 -0.00000 0.00000 -0.00000 0.48420 D70 -2.48129 0.00000 -0.00001 0.00001 -0.00000 -2.48129 D71 -0.25702 -0.00000 0.00001 -0.00001 -0.00000 -0.25702 D72 2.69608 -0.00000 0.00001 -0.00001 -0.00000 2.69608 D73 2.76700 -0.00000 0.00002 -0.00001 0.00001 2.76701 D74 -0.24009 0.00000 0.00000 0.00001 0.00001 -0.24008 D75 -0.09115 0.00000 -0.00002 0.00005 0.00003 -0.09112 D76 3.02334 0.00000 -0.00003 0.00006 0.00002 3.02337 D77 1.24783 0.00000 -0.00000 0.00004 0.00003 1.24786 D78 -1.92086 0.00000 -0.00002 0.00005 0.00002 -1.92083 D79 -2.68775 0.00000 -0.00000 0.00003 0.00003 -2.68772 D80 0.42674 0.00000 -0.00002 0.00004 0.00002 0.42676 D81 0.00533 0.00000 0.00001 0.00000 0.00001 0.00534 D82 -3.13557 0.00000 -0.00000 -0.00001 -0.00001 -3.13558 D83 3.13994 0.00000 0.00004 0.00001 0.00005 3.13999 D84 -0.00096 0.00000 0.00003 -0.00000 0.00003 -0.00093 D85 3.14094 0.00000 0.00036 0.00001 0.00038 3.14132 D86 -0.00066 0.00000 0.00036 0.00001 0.00037 -0.00029 D87 -0.00137 0.00000 0.00037 0.00002 0.00040 -0.00098 D88 3.14021 0.00000 0.00038 0.00002 0.00039 3.14060 D89 -3.14152 -0.00000 0.00001 0.00001 0.00002 -3.14150 D90 0.00021 0.00000 0.00004 0.00000 0.00005 0.00026 D91 0.00008 0.00000 0.00001 0.00001 0.00002 0.00011 D92 -3.14137 0.00000 0.00004 0.00001 0.00005 -3.14132 D93 -3.14143 0.00000 -0.00002 0.00000 -0.00001 -3.14144 D94 0.00010 0.00000 -0.00001 -0.00001 -0.00001 0.00009 D95 0.00016 -0.00000 -0.00002 -0.00000 -0.00002 0.00014 D96 -3.14150 -0.00000 -0.00001 -0.00001 -0.00002 -3.14152 D97 -0.00022 0.00000 -0.00000 -0.00001 -0.00001 -0.00023 D98 3.14149 0.00000 0.00001 -0.00001 0.00000 3.14149 D99 3.14123 -0.00000 -0.00003 -0.00001 -0.00004 3.14120 D100 -0.00024 -0.00000 -0.00002 -0.00000 -0.00002 -0.00027 D101 0.00012 -0.00000 -0.00001 0.00000 -0.00000 0.00011 D102 -3.14127 0.00000 -0.00000 0.00001 0.00000 -3.14127 D103 -3.14159 -0.00000 -0.00002 -0.00000 -0.00002 3.14158 D104 0.00020 -0.00000 -0.00001 0.00000 -0.00001 0.00019 D105 0.00012 -0.00000 0.00000 0.00001 0.00001 0.00013 D106 3.14157 0.00000 -0.00000 0.00001 0.00001 3.14158 D107 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00022 -0.00000 -0.00000 0.00000 -0.00000 -0.00022 D109 -0.00026 0.00000 0.00001 -0.00001 0.00000 -0.00026 D110 3.14140 0.00000 -0.00000 0.00000 0.00000 3.14140 D111 3.14148 0.00000 0.00001 -0.00001 0.00000 3.14148 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001279 0.000006 NO RMS Displacement 0.000228 0.000004 NO Predicted change in Energy=-1.368845D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732986 5.276209 7.319065 2 9 0 -1.124199 7.878470 3.771803 3 9 0 3.834187 9.718466 3.960941 4 8 0 3.139119 5.677422 4.877597 5 1 0 3.376297 5.429708 3.957926 6 7 0 5.318604 7.406517 0.969542 7 7 0 4.495071 6.001965 2.519030 8 7 0 4.997050 7.113081 3.110124 9 7 0 2.016968 7.547534 8.471806 10 7 0 -0.448153 9.374187 15.437709 11 6 0 4.708235 6.228163 1.237127 12 6 0 5.478260 7.936410 2.169357 13 6 0 4.934062 7.260062 4.554957 14 6 0 3.530427 6.987293 5.059257 15 6 0 2.380824 8.044525 4.920507 16 6 0 1.044597 7.520298 4.566461 17 6 0 0.090878 8.347870 4.105459 18 6 0 0.283501 9.778399 4.193805 19 6 0 1.558976 10.217551 4.182596 20 6 0 2.589629 9.395883 4.384323 21 6 0 3.039597 7.615140 6.291361 22 6 0 2.290486 6.927902 7.363243 23 6 0 1.089998 5.482130 8.895546 24 6 0 1.333196 6.743665 9.357342 25 6 0 0.942600 7.293536 10.668628 26 6 0 0.246732 6.522394 11.606461 27 6 0 -0.113090 7.052083 12.832632 28 6 0 0.221088 8.374176 13.142836 29 6 0 0.915977 9.154803 12.215125 30 6 0 1.270671 8.614357 10.991061 31 6 0 -0.149296 8.927528 14.412506 32 1 0 4.413373 5.519020 0.476966 33 1 0 5.925100 8.892295 2.399092 34 1 0 0.837676 6.466717 4.694726 35 1 0 -0.579289 10.398639 4.430594 36 1 0 3.646666 8.420290 6.691233 37 1 0 0.580401 4.667289 9.387215 38 1 0 -0.020078 5.496115 11.383156 39 1 0 -0.651954 6.446603 13.551977 40 1 0 1.174808 10.179402 12.455826 41 1 0 1.808872 9.212659 10.267033 42 1 0 5.278749 8.256672 4.810840 43 1 0 5.595399 6.522569 5.016209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245792 0.000000 3 F 5.951948 5.292160 0.000000 4 O 2.845865 4.923746 4.201596 0.000000 5 H 3.744501 5.126943 4.313133 0.981535 0.000000 6 N 7.596796 7.041671 4.061658 4.797168 4.075631 7 N 5.585353 6.055320 4.040823 2.739849 1.910381 8 N 5.634127 6.204299 2.977275 2.938875 2.485831 9 N 2.562884 5.662727 5.325705 4.204150 5.167986 10 N 9.352174 11.780813 12.254516 11.749491 12.726773 11 C 6.837273 6.570037 4.512797 4.002308 3.132785 12 C 6.900959 6.794384 3.014709 4.231923 3.728376 13 C 4.671494 6.139893 2.757957 2.414677 2.476545 14 C 3.356387 4.910934 2.959370 1.379088 1.913834 15 C 3.719724 3.692192 2.415597 2.485966 2.958850 16 C 3.617547 2.337401 3.602834 2.807137 3.190252 17 C 4.739080 1.344647 3.988957 4.125440 4.396750 18 C 5.669036 2.401965 3.558819 5.043822 5.341549 19 C 5.855304 3.583222 2.339830 4.857227 5.126069 20 C 5.130132 4.058355 1.353602 3.791069 4.065858 21 C 2.869496 4.873880 3.238241 2.400705 3.214716 22 C 1.743803 5.045998 4.663251 2.909005 3.875532 23 C 1.714972 6.074360 7.058856 4.514526 5.441507 24 C 2.543193 6.206836 6.650229 4.946346 5.920679 25 C 3.989221 7.223572 7.696403 6.400981 7.377686 26 C 4.705709 8.068473 9.029878 7.372753 8.335960 27 C 6.079568 9.154445 10.069632 8.703397 9.673072 28 C 6.767535 9.480072 9.958353 9.170690 10.148290 29 C 6.299396 8.779580 8.772982 8.418661 9.386738 30 C 4.984026 7.641637 7.563945 7.034993 8.002540 31 C 8.197073 10.736643 11.212891 10.596761 11.574229 32 H 7.352397 6.862045 5.487156 4.584143 3.633261 33 H 7.406485 7.252916 2.737489 4.923422 4.573387 34 H 3.017622 2.587236 4.482342 2.439890 2.839517 35 H 6.318953 2.661237 4.490210 6.026297 6.368701 36 H 3.733843 5.619412 3.029012 3.327191 4.060499 37 H 2.444684 6.689558 8.096046 5.282429 6.154307 38 H 4.431527 8.051546 9.368719 7.234341 8.165403 39 H 6.775467 9.895709 11.082352 9.497828 10.454984 40 H 7.123143 9.273185 8.913351 9.030829 9.981004 41 H 4.918527 7.250584 6.642630 6.581297 7.521461 42 H 5.267521 6.497721 2.223945 3.351865 3.512622 43 H 4.666347 6.967066 3.798580 2.601307 2.690488 6 7 8 9 10 6 N 0.000000 7 N 2.247640 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197845 6.630635 6.149575 0.000000 10 N 15.698887 14.237261 13.664998 7.611654 0.000000 11 C 1.353761 1.319045 2.091557 7.830980 15.431861 12 C 1.321300 2.197956 1.339581 7.200877 14.602696 13 C 3.608950 2.433212 1.453655 4.892217 12.323638 14 C 4.483202 2.890357 2.442524 3.774906 11.368316 15 C 4.964648 3.795943 3.315073 3.604319 10.971903 16 C 5.587299 4.289881 4.231858 4.024670 11.128757 17 C 6.168407 5.236118 5.156153 4.838941 11.391390 18 C 6.432259 5.899461 5.522303 5.126691 11.274932 19 C 5.688623 5.399932 4.754817 5.073073 11.463743 20 C 4.802667 4.316098 3.553933 4.522372 11.463242 21 C 5.793026 4.353300 3.768813 2.409291 9.945569 22 C 7.090696 5.402217 5.044680 1.299103 8.870257 23 C 9.187269 7.247393 7.169112 2.303199 7.766203 24 C 9.310104 7.570342 7.251760 1.377652 6.860300 25 C 10.641167 8.983549 8.579167 2.458619 5.385855 26 C 11.817344 10.044931 9.752034 3.743088 4.826391 27 C 13.052273 11.344967 10.983825 4.878465 3.505832 28 C 13.232918 11.694424 11.182820 5.072183 2.591206 29 C 12.202572 10.805765 10.184538 4.219944 3.506284 30 C 10.875453 9.433804 8.845841 2.835792 4.827460 31 C 14.591939 13.099001 12.550734 6.472171 1.157524 32 H 2.150516 2.099984 3.132927 8.589243 16.196314 33 H 2.149183 3.226976 2.128954 7.345729 14.520885 34 H 5.902451 4.280909 4.497681 4.101857 11.203501 35 H 7.464370 6.980970 6.605610 5.585763 11.055464 36 H 6.046557 4.896464 4.044338 2.566722 9.704551 37 H 10.040476 8.017354 8.055467 3.346268 7.734422 38 H 11.857256 9.960682 9.809649 4.102906 5.626908 39 H 13.960182 12.182590 11.890658 5.843230 3.488305 40 H 12.521767 11.278964 10.552440 4.848543 3.489126 41 H 10.100678 8.806575 8.111353 2.457393 5.644125 42 H 3.934453 3.309116 2.068717 4.954267 12.123390 43 H 4.151324 2.778067 2.083239 5.079062 12.379980 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481926 2.538638 0.000000 14 C 4.070896 3.611980 1.516217 0.000000 15 C 4.720519 4.144228 2.695929 1.567985 0.000000 16 C 5.116280 5.057334 3.898178 2.589651 1.478399 17 C 5.834421 5.739484 4.984155 3.819868 2.449525 18 C 6.397218 5.871698 5.300960 4.368273 2.816590 19 C 5.874423 4.961605 4.502955 3.884549 2.437620 20 C 4.942447 3.921776 3.176037 2.672441 1.468762 21 C 5.500303 4.800126 2.594259 1.467373 1.580377 22 C 6.623023 6.177009 3.871084 2.617122 2.687371 23 C 8.502916 8.397735 6.064535 4.789397 4.902350 24 C 8.808776 8.382799 6.024601 4.833292 4.740809 25 C 10.211182 9.655211 7.301361 6.185117 5.972718 26 C 11.292240 10.882429 8.499349 7.339255 7.181450 27 C 12.584902 12.072724 9.697263 8.585148 8.355014 28 C 12.902936 12.175661 9.859262 8.844174 8.507633 29 C 11.977599 11.100286 8.855124 7.920851 7.522629 30 C 10.613670 9.797238 7.528479 6.552872 6.197481 31 C 14.299398 13.510973 11.215714 10.236607 9.863024 32 H 1.080589 3.137188 4.464566 4.892117 5.500408 33 H 3.150956 1.079889 2.879946 4.054623 4.431494 34 H 5.195491 5.483840 4.174843 2.766729 2.218504 35 H 7.453121 6.918790 6.345327 5.377942 3.813678 36 H 5.973242 4.902676 2.750853 2.174933 2.208852 37 H 9.268186 9.315237 7.001968 5.728550 5.882068 38 H 11.217609 11.003675 8.618546 7.404147 7.350140 39 H 13.432605 13.013958 10.621284 9.482138 9.287270 40 H 12.407925 11.373748 9.223788 8.393314 7.924216 41 H 9.942471 8.981401 6.797593 5.919200 5.502455 42 H 4.148706 2.668297 1.085134 2.174779 2.907749 43 H 3.892967 3.180760 1.092710 2.117057 3.557949 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446140 0.000000 19 C 2.772565 2.378438 1.349006 0.000000 20 C 2.436825 2.723940 2.345388 1.333446 0.000000 21 C 2.638996 3.742993 4.083564 3.662195 2.647698 22 C 3.118519 4.179442 4.711545 4.633941 3.879996 23 C 4.785098 5.670594 6.419870 6.697466 6.157717 24 C 4.861995 5.630195 6.080591 6.236735 5.774409 25 C 6.107230 6.701659 6.966512 7.141316 6.828254 26 C 7.154999 7.721508 8.096320 8.395829 8.118213 27 C 8.359967 8.825203 9.067492 9.361576 9.174530 28 C 8.658030 9.038353 9.058747 9.245208 9.130466 29 C 7.822417 8.191374 8.070345 8.128001 8.011285 30 C 6.521009 6.991025 6.966505 7.000610 6.782287 31 C 10.017498 10.326127 10.263194 10.451479 10.406032 32 H 5.663721 6.312869 7.000932 6.629893 5.798582 33 H 5.513544 6.102969 5.986135 4.899003 3.914091 34 H 1.081342 2.108004 3.394889 3.853740 3.427200 35 H 3.307615 2.181855 1.088657 2.160202 3.324109 36 H 3.477845 4.397169 4.403690 3.725836 2.718628 37 H 5.620926 6.456257 7.292675 7.671446 7.171159 38 H 7.190145 7.817268 8.373583 8.754053 8.426293 39 H 9.207096 9.664539 9.977541 10.338935 10.161299 40 H 8.326456 8.617310 8.319629 8.282232 8.231936 41 H 5.995392 6.454793 6.287362 6.171922 5.937122 42 H 4.304650 5.236400 5.258222 4.251642 2.951455 43 H 4.680548 5.870344 6.284348 5.535387 4.205932 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219635 1.365237 0.000000 25 C 4.864288 3.588322 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447338 6.306966 5.211373 4.269112 2.794650 29 C 6.478527 5.512633 4.953627 3.762258 2.420057 30 C 5.120031 4.128586 3.772887 2.484439 1.398628 31 C 8.822947 7.722898 6.621440 5.702782 4.228331 32 H 6.331521 7.342506 9.050893 9.478835 10.911697 33 H 5.010689 6.458486 8.786999 8.609264 9.786039 34 H 2.952384 3.073163 4.322032 4.697045 6.031761 35 H 4.930178 5.374203 6.847947 6.425674 7.132382 36 H 1.084757 2.125569 4.475303 3.907858 4.939759 37 H 4.931712 3.482991 1.079533 2.208829 2.944551 38 H 6.307001 4.852672 2.724091 2.737089 2.160561 39 H 8.228583 6.869501 5.064283 4.650165 3.402000 40 H 6.932063 6.144216 5.894671 4.629252 3.402384 41 H 4.457883 3.726133 4.039134 2.673900 2.143534 42 H 2.759947 4.148506 6.475225 6.207033 7.351428 43 H 3.058079 4.073734 6.035761 6.087749 7.361574 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783512 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716906 2.452469 1.433682 2.452538 3.717616 32 H 11.926161 13.247702 13.643732 12.776348 11.401924 33 H 11.074111 12.194460 12.175065 11.023371 9.775627 34 H 6.937175 8.214142 8.682692 7.986761 6.666609 35 H 8.197601 9.055994 8.980101 8.023832 7.045974 36 H 6.270649 7.329702 7.304786 6.205607 4.916456 37 H 2.911666 4.247242 5.289121 5.314835 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402930 3.867032 40 H 3.867357 3.403055 2.154160 1.083850 2.145714 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631882 9.740231 9.747609 8.640825 7.374806 43 H 8.487618 9.693487 9.917345 8.980536 7.666662 31 32 33 34 35 31 C 0.000000 32 H 15.054406 0.000000 33 H 13.461858 4.166398 0.000000 34 H 10.072981 5.610101 6.085659 0.000000 35 H 10.098893 8.023000 6.978764 4.187788 0.000000 36 H 8.618856 6.900892 4.882265 3.961428 5.184887 37 H 6.628396 9.737025 9.759628 5.032254 7.665595 38 H 4.579110 11.772892 11.295689 6.812702 8.525584 39 H 2.673605 14.052539 13.176718 8.981665 9.941001 40 H 2.673768 13.255208 11.196419 8.610015 8.217620 41 H 4.593546 10.782940 8.885407 6.287609 6.416688 42 H 11.050145 5.198661 2.576493 4.789629 6.248938 43 H 11.272787 4.796772 3.545927 4.768899 7.313934 36 37 38 39 40 36 H 0.000000 37 H 5.545748 0.000000 38 H 6.634000 2.243057 0.000000 39 H 8.333270 4.693602 2.450812 0.000000 40 H 6.514222 6.336645 4.950914 4.297953 0.000000 41 H 4.097766 4.789948 4.289929 4.949504 2.475367 42 H 2.495264 7.476720 8.882206 10.717139 8.887352 43 H 3.194465 6.906371 8.551328 10.578021 9.394783 41 42 43 41 H 0.000000 42 H 6.536360 0.000000 43 H 7.010387 1.774698 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): 0.3202120 0.0637648 0.0616382 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 2859.4098290796 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000254 0.000200 -0.000131 Rot= 1.000000 -0.000004 0.000002 0.000011 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 2328 1822. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1998 1914. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 A.U. after 5 cycles NFock= 5 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 -0.000001087 0.000000226 -0.000000499 2 9 0.000000682 0.000001992 -0.000000422 3 9 0.000000995 -0.000000161 0.000000744 4 8 -0.000000497 -0.000000014 -0.000000259 5 1 -0.000000398 0.000000051 -0.000000171 6 7 0.000000843 -0.000000308 0.000000573 7 7 0.000000274 0.000000121 -0.000000094 8 7 0.000000423 -0.000000359 0.000000540 9 7 -0.000000247 -0.000000178 -0.000000032 10 7 -0.000000650 -0.000000752 -0.000000242 11 6 0.000000214 -0.000000120 -0.000000165 12 6 0.000000886 -0.000000348 0.000000779 13 6 0.000000370 -0.000000570 0.000000370 14 6 0.000000139 -0.000000406 0.000000189 15 6 0.000000611 0.000000611 -0.000000058 16 6 0.000000311 0.000000884 -0.000000266 17 6 0.000000598 0.000001272 -0.000000197 18 6 0.000001247 0.000001202 0.000000103 19 6 0.000001857 0.000000852 0.000000519 20 6 0.000001316 0.000000183 0.000000210 21 6 -0.000000041 -0.000000154 0.000000412 22 6 -0.000000078 -0.000000277 -0.000000194 23 6 -0.000001082 -0.000000030 -0.000000479 24 6 -0.000000818 -0.000000138 -0.000000320 25 6 -0.000000657 -0.000000246 -0.000000230 26 6 -0.000001190 -0.000000131 -0.000000588 27 6 -0.000001144 -0.000000451 -0.000000510 28 6 -0.000000715 -0.000000594 -0.000000239 29 6 -0.000000145 -0.000000362 -0.000000056 30 6 -0.000000169 -0.000000489 -0.000000007 31 6 -0.000000745 -0.000000035 0.000000384 32 1 0.000000159 0.000000285 -0.000000075 33 1 0.000001241 -0.000000684 0.000000872 34 1 -0.000000131 0.000000904 -0.000000453 35 1 0.000001448 0.000001606 0.000000092 36 1 0.000000223 -0.000000476 0.000000399 37 1 -0.000001543 0.000000168 -0.000000815 38 1 -0.000001613 0.000000057 -0.000000770 39 1 -0.000001571 -0.000000114 -0.000000644 40 1 0.000000159 -0.000000615 0.000000369 41 1 0.000000099 -0.000000503 0.000000251 42 1 0.000000596 -0.000000882 0.000000638 43 1 -0.000000173 -0.000001017 0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001992 RMS 0.000000665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000429 RMS 0.000000078 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 116 117 118 124 160 208 210 211 213 DE= -8.32D-11 DEPred=-1.37D-10 R= 6.08D-01 Trust test= 6.08D-01 RLast= 7.85D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00051 0.00157 0.00268 0.00332 0.00735 Eigenvalues --- 0.01021 0.01327 0.01488 0.01659 0.01818 Eigenvalues --- 0.01881 0.01930 0.01982 0.02007 0.02041 Eigenvalues --- 0.02116 0.02154 0.02170 0.02189 0.02197 Eigenvalues --- 0.02226 0.02233 0.02279 0.02307 0.02426 Eigenvalues --- 0.02461 0.02535 0.02592 0.02714 0.02801 Eigenvalues --- 0.02884 0.03284 0.03677 0.03972 0.05553 Eigenvalues --- 0.05567 0.05698 0.06279 0.06787 0.06988 Eigenvalues --- 0.07310 0.07798 0.09106 0.09816 0.12583 Eigenvalues --- 0.12997 0.13734 0.15192 0.15730 0.15843 Eigenvalues --- 0.15927 0.15935 0.16002 0.16012 0.16113 Eigenvalues --- 0.16433 0.17385 0.19444 0.20456 0.21139 Eigenvalues --- 0.21971 0.22233 0.22601 0.22854 0.23704 Eigenvalues --- 0.24053 0.24230 0.24356 0.24492 0.24980 Eigenvalues --- 0.25051 0.25465 0.25864 0.26166 0.28165 Eigenvalues --- 0.28746 0.29624 0.30027 0.31594 0.31830 Eigenvalues --- 0.33032 0.33669 0.34382 0.34877 0.35040 Eigenvalues --- 0.35127 0.35322 0.35389 0.35421 0.35466 Eigenvalues --- 0.35485 0.35552 0.35620 0.35734 0.35921 Eigenvalues --- 0.35996 0.36177 0.36338 0.39987 0.41448 Eigenvalues --- 0.42634 0.42773 0.44320 0.46125 0.46338 Eigenvalues --- 0.46898 0.47021 0.48323 0.49139 0.49328 Eigenvalues --- 0.50763 0.51026 0.51613 0.52997 0.53899 Eigenvalues --- 0.55188 0.56278 0.57036 0.60116 0.60920 Eigenvalues --- 0.64645 0.65904 1.36406 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-6.29809345D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67761 0.32239 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006895 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 -0.00000 -0.00000 -0.00000 3.29531 R2 3.24083 -0.00000 -0.00000 -0.00000 -0.00000 3.24083 R3 2.54101 -0.00000 -0.00000 -0.00000 -0.00000 2.54101 R4 2.55794 -0.00000 -0.00000 -0.00000 -0.00000 2.55794 R5 1.85483 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60610 0.00000 0.00000 0.00000 0.00000 2.60610 R7 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56053 0.00000 -0.00000 0.00000 -0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53144 -0.00000 -0.00000 -0.00000 -0.00000 2.53144 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60338 0.00000 -0.00000 0.00000 0.00000 2.60338 R15 2.18740 -0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05061 -0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06492 -0.00000 -0.00000 -0.00000 -0.00000 2.06492 R21 2.96306 0.00000 -0.00000 -0.00000 -0.00000 2.96306 R22 2.77293 0.00000 0.00000 0.00000 0.00000 2.77293 R23 2.79377 0.00000 0.00000 0.00000 0.00000 2.79377 R24 2.77556 -0.00000 0.00000 -0.00000 -0.00000 2.77556 R25 2.98648 0.00000 0.00000 0.00000 0.00000 2.98648 R26 2.54024 0.00000 -0.00000 -0.00000 -0.00000 2.54024 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73281 0.00000 0.00000 0.00000 0.00000 2.73281 R29 2.54925 0.00000 -0.00000 -0.00000 -0.00000 2.54925 R30 2.05726 0.00000 0.00000 0.00000 0.00000 2.05726 R31 2.51985 -0.00000 -0.00000 -0.00000 -0.00000 2.51985 R32 2.79168 -0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 0.00000 -0.00000 2.78656 R37 2.64455 0.00000 -0.00000 0.00000 0.00000 2.64455 R38 2.64302 -0.00000 -0.00000 0.00000 0.00000 2.64302 R39 2.61407 0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R41 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70927 0.00000 0.00000 0.00000 0.00000 2.70927 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79616 0.00000 0.00000 0.00000 0.00000 1.79616 A5 1.90786 -0.00000 -0.00000 -0.00000 -0.00000 1.90786 A6 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28028 -0.00000 -0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 -0.00000 -0.00000 -0.00000 -0.00000 1.95486 A9 1.99789 -0.00000 -0.00000 -0.00000 -0.00000 1.99789 A10 2.15941 0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92604 -0.00000 -0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93105 -0.00000 0.00000 0.00000 0.00000 1.93105 A16 1.88965 -0.00000 -0.00000 -0.00000 -0.00000 1.88965 A17 1.90190 0.00000 0.00000 0.00000 0.00000 1.90190 A18 1.96151 0.00000 -0.00000 -0.00000 -0.00000 1.96151 A19 1.87389 -0.00000 -0.00000 -0.00000 -0.00000 1.87389 A20 1.90506 0.00000 0.00000 0.00000 0.00000 1.90506 A21 1.97114 0.00000 0.00000 0.00000 0.00000 1.97114 A22 2.00505 0.00000 -0.00000 -0.00000 -0.00000 2.00505 A23 2.00655 -0.00000 -0.00000 -0.00000 -0.00000 2.00654 A24 2.12704 -0.00000 -0.00000 -0.00000 -0.00000 2.12704 A25 2.10826 -0.00000 0.00000 0.00000 0.00000 2.10826 A26 2.03171 -0.00000 0.00000 0.00000 0.00000 2.03172 A27 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A28 1.94692 0.00000 -0.00000 -0.00000 -0.00000 1.94692 A29 2.08076 -0.00000 0.00000 -0.00000 -0.00000 2.08076 A30 2.10294 0.00000 -0.00000 -0.00000 -0.00000 2.10293 A31 2.10028 -0.00000 -0.00000 -0.00000 -0.00000 2.10028 A32 2.08293 0.00000 0.00000 -0.00000 0.00000 2.08293 A33 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10750 0.00000 0.00000 0.00000 0.00000 2.10750 A35 2.07241 -0.00000 -0.00000 -0.00000 -0.00000 2.07241 A36 2.08696 -0.00000 0.00000 -0.00000 0.00000 2.08696 A37 2.03471 0.00000 -0.00000 -0.00000 -0.00000 2.03471 A38 2.06157 -0.00000 0.00000 -0.00000 -0.00000 2.06157 A39 2.17204 0.00000 0.00000 0.00000 0.00000 2.17204 A40 2.12815 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-0.00000 2.12019 A59 2.08866 -0.00000 -0.00000 0.00000 -0.00000 2.08866 A60 2.07433 0.00000 0.00000 0.00000 0.00000 2.07433 A61 2.10874 0.00000 -0.00000 0.00000 -0.00000 2.10874 A62 2.10157 -0.00000 -0.00000 -0.00000 -0.00000 2.10157 A63 2.07288 -0.00000 0.00000 -0.00000 0.00000 2.07288 A64 2.09030 -0.00000 -0.00000 -0.00000 -0.00000 2.09030 A65 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A66 2.09412 -0.00000 -0.00000 -0.00000 -0.00000 2.09412 A67 2.09399 -0.00000 0.00000 -0.00000 0.00000 2.09399 A68 2.09391 0.00000 -0.00000 -0.00000 -0.00000 2.09391 A69 2.09528 -0.00000 0.00000 0.00000 0.00000 2.09528 A70 2.09018 -0.00000 -0.00000 -0.00000 -0.00000 2.09018 A71 2.09369 -0.00000 -0.00000 -0.00000 -0.00000 2.09368 A72 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A73 2.10883 0.00000 -0.00000 -0.00000 -0.00000 2.10883 A74 2.07645 -0.00000 -0.00000 0.00000 -0.00000 2.07645 A75 2.09791 -0.00000 0.00000 0.00000 0.00000 2.09791 A76 3.14156 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 -0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00921 -0.00000 -0.00000 -0.00000 -0.00000 0.00920 D2 3.12518 0.00000 0.00000 -0.00000 0.00000 3.12518 D3 -0.00784 0.00000 0.00000 0.00000 0.00000 -0.00784 D4 3.14002 -0.00000 0.00001 0.00000 0.00001 3.14003 D5 -0.81324 0.00000 -0.00000 -0.00000 -0.00000 -0.81324 D6 1.73356 -0.00000 -0.00000 -0.00000 -0.00000 1.73356 D7 2.95455 0.00000 -0.00000 -0.00000 -0.00000 2.95455 D8 -0.00820 -0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D9 3.13399 -0.00000 -0.00000 -0.00000 -0.00000 3.13399 D10 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D11 -3.13187 0.00000 -0.00000 -0.00000 -0.00000 -3.13187 D12 -0.00009 -0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D13 3.12650 -0.00000 -0.00000 -0.00000 -0.00000 3.12650 D14 0.00525 0.00000 0.00000 0.00000 0.00000 0.00525 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D17 3.13459 0.00000 0.00000 0.00000 0.00000 3.13459 D18 -3.12954 0.00000 0.00000 0.00000 0.00000 -3.12954 D19 0.01011 0.00000 0.00000 0.00000 0.00000 0.01011 D20 -0.87101 0.00000 0.00000 0.00000 0.00001 -0.87100 D21 -3.02768 0.00000 0.00000 0.00000 0.00001 -3.02768 D22 1.18540 0.00000 0.00000 0.00000 0.00001 1.18541 D23 2.25193 -0.00000 0.00000 0.00000 0.00000 2.25193 D24 0.09526 0.00000 0.00000 0.00000 0.00000 0.09526 D25 -1.97484 -0.00000 0.00000 0.00000 0.00000 -1.97484 D26 -0.00786 -0.00000 -0.00000 0.00000 -0.00000 -0.00786 D27 -3.12539 -0.00000 -0.00000 0.00000 -0.00000 -3.12539 D28 0.00161 0.00000 0.00000 0.00000 0.00000 0.00162 D29 -3.14060 0.00000 -0.00000 0.00000 -0.00000 -3.14060 D30 1.14998 0.00000 -0.00000 0.00000 0.00000 1.14998 D31 -1.34989 0.00000 -0.00000 0.00000 0.00000 -1.34989 D32 -2.65845 0.00000 -0.00000 0.00000 -0.00000 -2.65845 D33 -3.01855 0.00000 -0.00000 0.00000 0.00000 -3.01855 D34 0.76476 0.00000 -0.00000 0.00000 0.00000 0.76476 D35 -0.54380 0.00000 -0.00000 0.00000 -0.00000 -0.54380 D36 -0.92350 0.00000 -0.00000 0.00000 -0.00000 -0.92350 D37 2.85981 0.00000 -0.00000 0.00000 0.00000 2.85981 D38 1.55126 0.00000 -0.00000 -0.00000 -0.00000 1.55126 D39 -0.03816 -0.00000 0.00000 0.00000 0.00000 -0.03816 D40 -2.56369 -0.00000 -0.00000 -0.00000 -0.00000 -2.56369 D41 2.45035 -0.00000 0.00000 0.00000 0.00000 2.45035 D42 -0.07518 -0.00000 -0.00000 -0.00000 -0.00000 -0.07518 D43 0.10050 0.00000 0.00000 0.00000 0.00000 0.10051 D44 2.67379 0.00000 0.00000 0.00000 0.00000 2.67379 D45 -2.36171 0.00000 0.00000 0.00000 0.00000 -2.36170 D46 0.21158 0.00000 0.00000 0.00000 0.00000 0.21158 D47 -2.85275 -0.00000 -0.00001 -0.00001 -0.00001 -2.85276 D48 0.30329 -0.00000 -0.00000 -0.00001 -0.00001 0.30327 D49 -0.25741 -0.00000 -0.00000 -0.00000 -0.00001 -0.25742 D50 2.89862 -0.00000 -0.00000 -0.00000 -0.00001 2.89862 D51 2.32169 -0.00000 -0.00001 -0.00001 -0.00002 2.32167 D52 -0.80547 -0.00000 -0.00001 -0.00001 -0.00001 -0.80548 D53 0.03070 0.00000 0.00001 0.00001 0.00002 0.03072 D54 3.04229 0.00000 0.00001 0.00001 0.00002 3.04231 D55 -2.52082 0.00000 0.00000 0.00001 0.00001 -2.52081 D56 0.49078 0.00000 0.00000 0.00001 0.00001 0.49078 D57 1.19137 0.00000 0.00001 0.00001 0.00002 1.19139 D58 -2.08022 0.00000 0.00001 0.00001 0.00002 -2.08021 D59 -0.21488 0.00000 0.00000 0.00001 0.00001 -0.21487 D60 -2.56671 0.00000 0.00000 0.00000 0.00001 -2.56671 D61 2.31336 0.00000 0.00000 0.00000 0.00000 2.31336 D62 -0.03848 0.00000 -0.00000 -0.00000 -0.00000 -0.03848 D63 3.13313 0.00000 0.00000 0.00000 0.00000 3.13313 D64 -0.20401 0.00000 0.00000 0.00000 0.00000 -0.20400 D65 -0.02304 0.00000 0.00000 -0.00000 -0.00000 -0.02304 D66 2.92300 -0.00000 0.00000 0.00000 0.00000 2.92301 D67 -2.84901 -0.00000 0.00000 0.00000 0.00000 -2.84901 D68 0.46869 -0.00000 0.00000 0.00000 0.00000 0.46869 D69 0.48420 -0.00000 0.00000 -0.00000 -0.00000 0.48420 D70 -2.48129 -0.00000 0.00000 -0.00000 -0.00000 -2.48129 D71 -0.25702 -0.00000 0.00000 0.00000 0.00000 -0.25702 D72 2.69608 -0.00000 0.00000 0.00000 0.00000 2.69608 D73 2.76701 0.00000 -0.00000 -0.00000 -0.00001 2.76701 D74 -0.24008 -0.00000 -0.00000 -0.00000 -0.00001 -0.24009 D75 -0.09112 -0.00000 -0.00001 0.00000 -0.00001 -0.09113 D76 3.02337 0.00000 -0.00001 0.00000 -0.00000 3.02336 D77 1.24786 -0.00000 -0.00001 0.00000 -0.00001 1.24786 D78 -1.92083 0.00000 -0.00001 0.00000 -0.00001 -1.92084 D79 -2.68772 -0.00000 -0.00001 0.00000 -0.00001 -2.68773 D80 0.42676 0.00000 -0.00001 0.00000 -0.00000 0.42676 D81 0.00534 -0.00000 -0.00000 -0.00000 -0.00000 0.00534 D82 -3.13558 -0.00000 0.00000 -0.00000 0.00000 -3.13558 D83 3.13999 -0.00000 -0.00001 0.00000 -0.00001 3.13997 D84 -0.00093 -0.00000 -0.00001 -0.00000 -0.00001 -0.00094 D85 3.14132 -0.00000 -0.00012 0.00000 -0.00012 3.14120 D86 -0.00029 -0.00000 -0.00012 0.00000 -0.00012 -0.00040 D87 -0.00098 -0.00000 -0.00013 0.00000 -0.00013 -0.00110 D88 3.14060 -0.00000 -0.00013 0.00000 -0.00012 3.14048 D89 -3.14150 0.00000 -0.00001 0.00000 -0.00000 -3.14150 D90 0.00026 0.00000 -0.00001 0.00000 -0.00001 0.00025 D91 0.00011 -0.00000 -0.00001 -0.00000 -0.00001 0.00010 D92 -3.14132 -0.00000 -0.00002 -0.00000 -0.00002 -3.14134 D93 -3.14144 -0.00000 0.00000 -0.00000 0.00000 -3.14144 D94 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 D95 0.00014 -0.00000 0.00001 -0.00000 0.00000 0.00014 D96 -3.14152 0.00000 0.00001 0.00000 0.00001 -3.14151 D97 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14120 0.00000 0.00001 0.00000 0.00001 3.14121 D100 -0.00027 0.00000 0.00001 0.00000 0.00001 -0.00026 D101 0.00011 -0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14158 0.00000 0.00001 0.00000 0.00001 3.14158 D104 0.00019 0.00000 0.00000 -0.00000 0.00000 0.00019 D105 0.00013 0.00000 -0.00000 -0.00000 -0.00000 0.00013 D106 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 D108 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 -0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 -0.00000 0.00000 -0.00000 3.14148 D112 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000383 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-3.082014D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733019 5.276209 7.319076 2 9 0 -1.124216 7.878413 3.771816 3 9 0 3.834145 9.718471 3.960906 4 8 0 3.139144 5.677426 4.877609 5 1 0 3.376324 5.429708 3.957940 6 7 0 5.318606 7.406522 0.969539 7 7 0 4.495087 6.001974 2.519037 8 7 0 4.997054 7.113099 3.110123 9 7 0 2.016969 7.547544 8.471804 10 7 0 -0.448153 9.374182 15.437713 11 6 0 4.708249 6.228164 1.237132 12 6 0 5.478255 7.936426 2.169350 13 6 0 4.934063 7.260092 4.554955 14 6 0 3.530432 6.987305 5.059257 15 6 0 2.380813 8.044516 4.920496 16 6 0 1.044592 7.520269 4.566457 17 6 0 0.090858 8.347828 4.105464 18 6 0 0.283461 9.778361 4.193808 19 6 0 1.558931 10.217529 4.182589 20 6 0 2.589597 9.395874 4.384305 21 6 0 3.039591 7.615155 6.291356 22 6 0 2.290494 6.927911 7.363243 23 6 0 1.090031 5.482127 8.895557 24 6 0 1.333209 6.743669 9.357345 25 6 0 0.942607 7.293541 10.668629 26 6 0 0.246627 6.522437 11.606410 27 6 0 -0.113194 7.052125 12.832582 28 6 0 0.221094 8.374178 13.142837 29 6 0 0.916091 9.154768 12.215176 30 6 0 1.270785 8.614323 10.991111 31 6 0 -0.149292 8.927528 14.412508 32 1 0 4.413394 5.519012 0.476977 33 1 0 5.925086 8.892317 2.399079 34 1 0 0.837687 6.466685 4.694722 35 1 0 -0.579335 10.398589 4.430604 36 1 0 3.646645 8.420319 6.691222 37 1 0 0.580459 4.667278 9.387236 38 1 0 -0.020281 5.496193 11.383060 39 1 0 -0.652148 6.446675 13.551887 40 1 0 1.175005 10.179336 12.455916 41 1 0 1.809069 9.212596 10.267121 42 1 0 5.278735 8.256709 4.810830 43 1 0 5.595411 6.522613 5.016214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245789 0.000000 3 F 5.951951 5.292156 0.000000 4 O 2.845860 4.923754 4.201597 0.000000 5 H 3.744496 5.126954 4.313131 0.981535 0.000000 6 N 7.596794 7.041689 4.061651 4.797169 4.075633 7 N 5.585349 6.055332 4.040815 2.739850 1.910382 8 N 5.634125 6.204312 2.977273 2.938876 2.485832 9 N 2.562884 5.662720 5.325716 4.204147 5.167983 10 N 9.352174 11.780812 12.254538 11.749489 12.726770 11 C 6.837269 6.570052 4.512787 4.002309 3.132786 12 C 6.900958 6.794401 3.014706 4.231925 3.728378 13 C 4.671492 6.139900 2.757960 2.414678 2.476546 14 C 3.356385 4.910939 2.959372 1.379088 1.913834 15 C 3.719724 3.692192 2.415598 2.485964 2.958847 16 C 3.617547 2.337402 3.602831 2.807140 3.190253 17 C 4.739076 1.344647 3.988954 4.125446 4.396758 18 C 5.669028 2.401965 3.558818 5.043825 5.341555 19 C 5.855297 3.583222 2.339830 4.857228 5.126072 20 C 5.130131 4.058354 1.353601 3.791069 4.065858 21 C 2.869495 4.873877 3.238248 2.400704 3.214716 22 C 1.743802 5.045993 4.663259 2.909002 3.875529 23 C 1.714972 6.074355 7.058863 4.514522 5.441502 24 C 2.543192 6.206827 6.650239 4.946343 5.920675 25 C 3.989221 7.223562 7.696416 6.400977 7.377682 26 C 4.705708 8.068379 9.029876 7.372752 8.335956 27 C 6.079567 9.154364 10.069634 8.703395 9.673068 28 C 6.767535 9.480067 9.958370 9.170686 10.148287 29 C 6.299396 8.779650 8.773014 8.418655 9.386734 30 C 4.984026 7.641715 7.563977 7.034987 8.002535 31 C 8.197073 10.736640 11.212910 10.596757 11.574226 32 H 7.352393 6.862060 5.487144 4.584144 3.633262 33 H 7.406485 7.252935 2.737493 4.923424 4.573390 34 H 3.017628 2.587237 4.482339 2.439893 2.839515 35 H 6.318941 2.661237 4.490210 6.026298 6.368707 36 H 3.733844 5.619404 3.029023 3.327192 4.060500 37 H 2.444684 6.689562 8.096054 5.282424 6.154301 38 H 4.431526 8.051377 9.368703 7.234342 8.165400 39 H 6.775467 9.895580 11.082346 9.497828 10.454981 40 H 7.123143 9.273309 8.913395 9.030823 9.981000 41 H 4.918526 7.250737 6.642679 6.581288 7.521456 42 H 5.267520 6.497725 2.223951 3.351866 3.512623 43 H 4.666344 6.967073 3.798584 2.601307 2.690489 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197846 6.630634 6.149575 0.000000 10 N 15.698892 14.237261 13.665000 7.611656 0.000000 11 C 1.353761 1.319045 2.091558 7.830979 15.431863 12 C 1.321300 2.197955 1.339581 7.200879 14.602701 13 C 3.608950 2.433212 1.453655 4.892216 12.323638 14 C 4.483202 2.890356 2.442525 3.774906 11.368318 15 C 4.964647 3.795938 3.315072 3.604324 10.971914 16 C 5.587302 4.289880 4.231861 4.024674 11.128768 17 C 6.168422 5.236127 5.156163 4.838935 11.391391 18 C 6.432278 5.899470 5.522313 5.126679 11.274928 19 C 5.688638 5.399938 4.754825 5.073065 11.463744 20 C 4.802670 4.316096 3.553935 4.522375 11.463254 21 C 5.793027 4.353299 3.768814 2.409291 9.945571 22 C 7.090696 5.402215 5.044679 1.299104 8.870259 23 C 9.187268 7.247389 7.169110 2.303199 7.766203 24 C 9.310104 7.570340 7.251759 1.377652 6.860300 25 C 10.641168 8.983547 8.579166 2.458619 5.385856 26 C 11.817343 10.044932 9.752042 3.743088 4.826390 27 C 13.052273 11.344968 10.983832 4.878465 3.505831 28 C 13.232920 11.694422 11.182820 5.072183 2.591207 29 C 12.202575 10.805760 10.184530 4.219944 3.506287 30 C 10.875456 9.433798 8.845831 2.835792 4.827463 31 C 14.591942 13.098999 12.550734 6.472171 1.157524 32 H 2.150516 2.099985 3.132928 8.589241 16.196314 33 H 2.149183 3.226975 2.128954 7.345732 14.520893 34 H 5.902450 4.280904 4.497681 4.101866 11.203516 35 H 7.464391 6.980980 6.605621 5.585745 11.055453 36 H 6.046560 4.896466 4.044341 2.566720 9.704551 37 H 10.040474 8.017349 8.055464 3.346268 7.734420 38 H 11.857254 9.960686 9.809664 4.102906 5.626907 39 H 13.960182 12.182593 11.890670 5.843230 3.488302 40 H 12.521772 11.278957 10.552426 4.848544 3.489130 41 H 10.100682 8.806565 8.111334 2.457393 5.644128 42 H 3.934453 3.309116 2.068717 4.954267 12.123391 43 H 4.151324 2.778070 2.083239 5.079058 12.379973 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070896 3.611981 1.516217 0.000000 15 C 4.720515 4.144229 2.695928 1.567983 0.000000 16 C 5.116280 5.057339 3.898181 2.589653 1.478400 17 C 5.834433 5.739498 4.984160 3.819871 2.449525 18 C 6.397232 5.871715 5.300963 4.368273 2.816590 19 C 5.874432 4.961619 4.502956 3.884548 2.437619 20 C 4.942446 3.921781 3.176037 2.672440 1.468761 21 C 5.500304 4.800128 2.594260 1.467374 1.580378 22 C 6.623022 6.177009 3.871083 2.617121 2.687374 23 C 8.502913 8.397734 6.064533 4.789395 4.902353 24 C 8.808774 8.382800 6.024599 4.833291 4.740812 25 C 10.211181 9.655213 7.301359 6.185116 5.972723 26 C 11.292236 10.882436 8.499366 7.339257 7.181429 27 C 12.584899 12.072730 9.697277 8.585149 8.354999 28 C 12.902936 12.175664 9.859259 8.844173 8.507641 29 C 11.977601 11.100284 8.855105 7.920848 7.522660 30 C 10.613672 9.797235 7.528457 6.552868 6.197516 31 C 14.299399 13.510976 11.215712 10.236607 9.863034 32 H 1.080589 3.137189 4.464567 4.892117 5.500402 33 H 3.150956 1.079889 2.879946 4.054625 4.431498 34 H 5.195486 5.483841 4.174844 2.766732 2.218505 35 H 7.453137 6.918809 6.345328 5.377940 3.813677 36 H 5.973244 4.902680 2.750857 2.174935 2.208852 37 H 9.268183 9.315236 7.001964 5.728548 5.882073 38 H 11.217603 11.003685 8.618578 7.404151 7.350097 39 H 13.432602 13.013967 10.621308 9.482142 9.287242 40 H 12.407928 11.373743 9.223757 8.393310 7.924265 41 H 9.942473 8.981393 6.797551 5.919193 5.502517 42 H 4.148706 2.668296 1.085134 2.174779 2.907748 43 H 3.892971 3.180759 1.092710 2.117057 3.557947 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411880 1.446141 0.000000 19 C 2.772564 2.378438 1.349006 0.000000 20 C 2.436824 2.723940 2.345388 1.333446 0.000000 21 C 2.638997 3.742989 4.083555 3.662186 2.647697 22 C 3.118521 4.179437 4.711535 4.633933 3.879997 23 C 4.785101 5.670589 6.419861 6.697460 6.157719 24 C 4.861997 5.630188 6.080578 6.236726 5.774411 25 C 6.107234 6.701651 6.966499 7.141308 6.828257 26 C 7.154954 7.721432 8.096238 8.395771 8.118186 27 C 8.359931 8.825139 9.067420 9.361526 9.174509 28 C 8.658037 9.038351 9.058739 9.245205 9.130474 29 C 7.822468 8.191434 8.070405 8.128048 8.011322 30 C 6.521066 6.991094 6.966572 7.000663 6.782328 31 C 10.017508 10.326127 10.263188 10.451477 10.406042 32 H 5.663719 6.312879 7.000945 6.629901 5.798579 33 H 5.513553 6.102985 5.986155 4.899021 3.914100 34 H 1.081342 2.108004 3.394890 3.853739 3.427199 35 H 3.307615 2.181855 1.088657 2.160202 3.324110 36 H 3.477844 4.397161 4.403675 3.725823 2.718625 37 H 5.620933 6.456259 7.292672 7.671444 7.171163 38 H 7.190057 7.817134 8.373444 8.753954 8.426241 39 H 9.207035 9.664438 9.977431 10.338857 10.161262 40 H 8.326536 8.617415 8.319739 8.282318 8.231997 41 H 5.995495 6.454927 6.287503 6.172033 5.937199 42 H 4.304652 5.236402 5.258221 4.251640 2.951455 43 H 4.680551 5.870348 6.284350 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365237 0.000000 25 C 4.864288 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023624 2.507569 1.399437 27 C 7.283179 5.975518 4.405997 3.776838 2.419854 28 C 7.447338 6.306966 5.211372 4.269111 2.794650 29 C 6.478526 5.512634 4.953627 3.762258 2.420057 30 C 5.120031 4.128586 3.772886 2.484439 1.398628 31 C 8.822948 7.722899 6.621439 5.702782 4.228332 32 H 6.331521 7.342504 9.050889 9.478832 10.911695 33 H 5.010693 6.458488 8.787000 8.609267 9.786042 34 H 2.952389 3.073171 4.322041 4.697053 6.031770 35 H 4.930165 5.374188 6.847932 6.425654 7.132361 36 H 1.084756 2.125568 4.475302 3.907857 4.939758 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724089 2.737088 2.160561 39 H 8.228584 6.869501 5.064282 4.650165 3.402000 40 H 6.932064 6.144217 5.894671 4.629253 3.402384 41 H 4.457882 3.726133 4.039134 2.673899 2.143534 42 H 2.759948 4.148505 6.475224 6.207033 7.351428 43 H 3.058079 4.073731 6.035756 6.087746 7.361569 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421101 1.397462 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452470 1.433683 2.452539 3.717616 32 H 11.926152 13.247695 13.643730 12.776352 11.401928 33 H 11.074122 12.194471 12.175070 11.023369 9.775624 34 H 6.937139 8.214114 8.682705 7.986812 6.666666 35 H 8.197497 9.055901 8.980086 8.023898 7.046049 36 H 6.270658 7.329710 7.304784 6.205594 4.916441 37 H 2.911665 4.247241 5.289120 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867033 40 H 3.867358 3.403056 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631901 9.740248 9.747609 8.640805 7.374783 43 H 8.487649 9.693511 9.917337 8.980497 7.666618 31 32 33 34 35 31 C 0.000000 32 H 15.054405 0.000000 33 H 13.461864 4.166399 0.000000 34 H 10.072995 5.610093 6.085663 0.000000 35 H 10.098879 8.023016 6.978785 4.187789 0.000000 36 H 8.618854 6.900894 4.882271 3.961431 5.184867 37 H 6.628395 9.737020 9.759628 5.032267 7.665588 38 H 4.579111 11.772878 11.295705 6.812622 8.525413 39 H 2.673605 14.052528 13.176733 8.981613 9.940861 40 H 2.673769 13.255217 11.196412 8.610092 8.217750 41 H 4.593547 10.782949 8.885395 6.287705 6.416851 42 H 11.050144 5.198662 2.576492 4.789631 6.248936 43 H 11.272780 4.796776 3.545924 4.768901 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545746 0.000000 38 H 6.634018 2.243056 0.000000 39 H 8.333283 4.693601 2.450813 0.000000 40 H 6.514203 6.336645 4.950915 4.297953 0.000000 41 H 4.097736 4.789948 4.289929 4.949505 2.475368 42 H 2.495268 7.476717 8.882242 10.717167 8.887318 43 H 3.194468 6.906363 8.551389 10.578065 9.394720 41 42 43 41 H 0.000000 42 H 6.536315 0.000000 43 H 7.010308 1.774698 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): 0.3202118 0.0637647 0.0616383 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 2859.4096430512 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000085 -0.000065 0.000043 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1731. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2328 1822. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1731. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2844 2665. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 A.U. after 5 cycles NFock= 5 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 -0.000000990 0.000000017 -0.000000506 2 9 0.000000603 0.000001874 -0.000000471 3 9 0.000001413 -0.000000113 0.000000664 4 8 -0.000000370 0.000000009 -0.000000308 5 1 -0.000000415 0.000000023 -0.000000226 6 7 0.000000851 -0.000000086 0.000000384 7 7 -0.000000060 -0.000000118 0.000000154 8 7 0.000000416 -0.000000428 0.000000334 9 7 -0.000000251 -0.000000279 0.000000010 10 7 -0.000000556 -0.000000598 -0.000000257 11 6 0.000000478 0.000000084 0.000000264 12 6 0.000000894 -0.000000508 0.000000609 13 6 0.000000131 -0.000000687 0.000000377 14 6 0.000000098 -0.000000118 0.000000081 15 6 0.000000453 0.000000231 0.000000206 16 6 0.000000347 0.000000924 -0.000000174 17 6 0.000000833 0.000001497 -0.000000204 18 6 0.000001372 0.000001200 0.000000144 19 6 0.000001285 0.000000829 0.000000348 20 6 0.000001140 0.000000285 0.000000459 21 6 0.000000147 -0.000000247 0.000000039 22 6 -0.000000406 -0.000000135 -0.000000048 23 6 -0.000001153 0.000000142 -0.000000624 24 6 -0.000000736 -0.000000120 -0.000000275 25 6 -0.000000726 -0.000000182 -0.000000265 26 6 -0.000001167 -0.000000084 -0.000000537 27 6 -0.000001186 -0.000000082 -0.000000422 28 6 -0.000000657 -0.000000328 -0.000000115 29 6 -0.000000247 -0.000000554 0.000000195 30 6 -0.000000270 -0.000000491 0.000000040 31 6 -0.000000748 -0.000000586 -0.000000059 32 1 0.000000200 0.000000333 -0.000000031 33 1 0.000001247 -0.000000623 0.000000848 34 1 -0.000000105 0.000000945 -0.000000418 35 1 0.000001592 0.000001557 0.000000087 36 1 0.000000391 -0.000000551 0.000000399 37 1 -0.000001588 0.000000162 -0.000000820 38 1 -0.000001531 0.000000006 -0.000000740 39 1 -0.000001497 -0.000000127 -0.000000666 40 1 0.000000135 -0.000000685 0.000000325 41 1 0.000000123 -0.000000489 0.000000230 42 1 0.000000586 -0.000000845 0.000000608 43 1 -0.000000075 -0.000001052 0.000000362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001874 RMS 0.000000654 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 0.000000040 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 116 117 118 124 160 208 210 211 214 DE= -1.32D-11 DEPred=-3.08D-11 R= 4.28D-01 Trust test= 4.28D-01 RLast= 2.53D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00045 0.00155 0.00280 0.00333 0.00715 Eigenvalues --- 0.01006 0.01314 0.01490 0.01661 0.01814 Eigenvalues --- 0.01881 0.01927 0.01982 0.02010 0.02039 Eigenvalues --- 0.02116 0.02155 0.02170 0.02189 0.02198 Eigenvalues --- 0.02226 0.02233 0.02279 0.02306 0.02423 Eigenvalues --- 0.02454 0.02535 0.02578 0.02714 0.02801 Eigenvalues --- 0.02876 0.03261 0.03675 0.03957 0.05518 Eigenvalues --- 0.05580 0.05743 0.06307 0.06784 0.07004 Eigenvalues --- 0.07256 0.07764 0.09098 0.09808 0.12569 Eigenvalues --- 0.12997 0.13761 0.15174 0.15731 0.15842 Eigenvalues --- 0.15924 0.15933 0.16002 0.16012 0.16103 Eigenvalues --- 0.16427 0.17390 0.19434 0.20405 0.21126 Eigenvalues --- 0.21964 0.22219 0.22568 0.22825 0.23711 Eigenvalues --- 0.23984 0.24243 0.24344 0.24448 0.24980 Eigenvalues --- 0.25073 0.25498 0.25877 0.26113 0.28136 Eigenvalues --- 0.28758 0.29612 0.30089 0.31576 0.31723 Eigenvalues --- 0.32978 0.33508 0.34391 0.34887 0.35043 Eigenvalues --- 0.35112 0.35307 0.35387 0.35429 0.35468 Eigenvalues --- 0.35484 0.35555 0.35613 0.35736 0.35915 Eigenvalues --- 0.35992 0.36119 0.36330 0.40052 0.41435 Eigenvalues --- 0.42645 0.42773 0.44067 0.46130 0.46435 Eigenvalues --- 0.46896 0.47022 0.48309 0.48944 0.49290 Eigenvalues --- 0.50761 0.51022 0.51578 0.53023 0.53953 Eigenvalues --- 0.54972 0.56274 0.57033 0.60062 0.60883 Eigenvalues --- 0.64630 0.65749 1.35732 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-1.37199531D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69483 0.30517 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002083 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 -0.00000 0.00000 3.29531 R2 3.24083 0.00000 0.00000 -0.00000 0.00000 3.24083 R3 2.54101 0.00000 0.00000 -0.00000 0.00000 2.54101 R4 2.55794 0.00000 0.00000 -0.00000 0.00000 2.55794 R5 1.85483 0.00000 0.00000 -0.00000 0.00000 1.85483 R6 2.60610 0.00000 -0.00000 -0.00000 -0.00000 2.60610 R7 2.55824 0.00000 0.00000 -0.00000 0.00000 2.55824 R8 2.49689 -0.00000 -0.00000 0.00000 0.00000 2.49689 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 0.00000 -0.00000 2.49263 R11 2.53144 -0.00000 0.00000 -0.00000 -0.00000 2.53144 R12 2.74701 -0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 -0.00000 0.00000 -0.00000 2.45495 R14 2.60338 -0.00000 -0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 0.00000 -0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 -0.00000 -0.00000 -0.00000 2.86524 R19 2.05061 -0.00000 -0.00000 -0.00000 -0.00000 2.05061 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96306 -0.00000 0.00000 0.00000 0.00000 2.96306 R22 2.77293 0.00000 -0.00000 0.00000 -0.00000 2.77293 R23 2.79377 -0.00000 -0.00000 -0.00000 -0.00000 2.79377 R24 2.77556 0.00000 0.00000 -0.00000 0.00000 2.77556 R25 2.98648 -0.00000 -0.00000 0.00000 -0.00000 2.98648 R26 2.54024 -0.00000 0.00000 0.00000 0.00000 2.54024 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73281 -0.00000 -0.00000 -0.00000 -0.00000 2.73281 R29 2.54925 -0.00000 0.00000 0.00000 0.00000 2.54925 R30 2.05726 -0.00000 -0.00000 -0.00000 -0.00000 2.05726 R31 2.51985 0.00000 0.00000 0.00000 0.00000 2.51985 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 0.00000 -0.00000 0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 -0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R41 2.64280 -0.00000 -0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 -0.00000 -0.00000 -0.00000 2.64082 R44 2.70927 -0.00000 -0.00000 0.00000 -0.00000 2.70927 R45 2.61590 0.00000 -0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 -0.00000 -0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 -0.00000 -0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 -0.00000 0.00000 -0.00000 1.79616 A5 1.90786 0.00000 0.00000 -0.00000 0.00000 1.90786 A6 2.09492 -0.00000 -0.00000 0.00000 -0.00000 2.09492 A7 2.28028 0.00000 0.00000 -0.00000 0.00000 2.28028 A8 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A9 1.99789 0.00000 0.00000 -0.00000 0.00000 1.99789 A10 2.15941 -0.00000 -0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 -0.00000 -0.00000 0.00000 -0.00000 2.12589 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21201 -0.00000 -0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 0.00000 0.00000 -0.00000 0.00000 2.14513 A15 1.93105 -0.00000 -0.00000 -0.00000 -0.00000 1.93105 A16 1.88965 0.00000 0.00000 -0.00000 0.00000 1.88965 A17 1.90190 0.00000 -0.00000 0.00000 -0.00000 1.90190 A18 1.96151 0.00000 0.00000 -0.00000 0.00000 1.96151 A19 1.87389 0.00000 0.00000 0.00000 0.00000 1.87389 A20 1.90506 -0.00000 -0.00000 0.00000 0.00000 1.90506 A21 1.97114 -0.00000 -0.00000 -0.00000 -0.00000 1.97114 A22 2.00505 0.00000 0.00000 -0.00000 0.00000 2.00505 A23 2.00654 0.00000 0.00000 0.00000 0.00000 2.00655 A24 2.12704 0.00000 0.00000 -0.00000 -0.00000 2.12704 A25 2.10826 -0.00000 -0.00000 0.00000 0.00000 2.10826 A26 2.03172 0.00000 -0.00000 0.00000 -0.00000 2.03172 A27 2.15129 -0.00000 -0.00000 -0.00000 -0.00000 2.15129 A28 1.94692 0.00000 0.00000 0.00000 0.00000 1.94692 A29 2.08076 0.00000 0.00000 0.00000 0.00000 2.08076 A30 2.10293 -0.00000 0.00000 -0.00000 0.00000 2.10293 A31 2.10028 -0.00000 0.00000 -0.00000 0.00000 2.10028 A32 2.08293 0.00000 -0.00000 0.00000 0.00000 2.08293 A33 2.09989 0.00000 -0.00000 -0.00000 -0.00000 2.09989 A34 2.10750 -0.00000 -0.00000 -0.00000 -0.00000 2.10750 A35 2.07241 0.00000 0.00000 0.00000 0.00000 2.07241 A36 2.08696 0.00000 -0.00000 0.00000 0.00000 2.08696 A37 2.03471 0.00000 0.00000 0.00000 0.00000 2.03471 A38 2.06157 0.00000 0.00000 -0.00000 -0.00000 2.06157 A39 2.17204 -0.00000 -0.00000 -0.00000 -0.00000 2.17204 A40 2.12815 -0.00000 -0.00000 -0.00000 -0.00000 2.12815 A41 2.05348 -0.00000 -0.00000 -0.00000 -0.00000 2.05348 A42 2.11354 0.00000 -0.00000 -0.00000 -0.00000 2.11354 A43 2.10864 -0.00000 0.00000 0.00000 0.00000 2.10864 A44 2.18929 0.00000 0.00000 0.00000 0.00000 2.18929 A45 2.02630 -0.00000 -0.00000 0.00000 -0.00000 2.02630 A46 2.14647 -0.00000 -0.00000 0.00000 -0.00000 2.14647 A47 1.92983 -0.00000 0.00000 -0.00000 -0.00000 1.92983 A48 1.94079 -0.00000 0.00000 -0.00000 0.00000 1.94079 A49 1.98896 0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19489 0.00000 -0.00000 0.00000 0.00000 2.19489 A51 2.09905 -0.00000 0.00000 -0.00000 -0.00000 2.09905 A52 1.93382 0.00000 0.00000 0.00000 0.00000 1.93382 A53 2.10020 -0.00000 -0.00000 -0.00000 -0.00000 2.10020 A54 2.24914 -0.00000 -0.00000 0.00000 -0.00000 2.24914 A55 1.99344 -0.00000 -0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 -0.00000 -0.00000 -0.00000 -0.00000 2.07771 A57 2.21203 0.00000 0.00000 0.00000 0.00000 2.21203 A58 2.12019 0.00000 0.00000 0.00000 0.00000 2.12019 A59 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 -0.00000 -0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 0.00000 0.00000 0.00000 0.00000 2.10874 A62 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A63 2.07288 0.00000 -0.00000 -0.00000 -0.00000 2.07288 A64 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A65 2.09876 -0.00000 -0.00000 0.00000 -0.00000 2.09876 A66 2.09412 -0.00000 0.00000 -0.00000 0.00000 2.09412 A67 2.09399 -0.00000 -0.00000 -0.00000 -0.00000 2.09399 A68 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09528 0.00000 -0.00000 0.00000 0.00000 2.09528 A70 2.09018 0.00000 0.00000 0.00000 0.00000 2.09018 A71 2.09368 -0.00000 0.00000 -0.00000 0.00000 2.09368 A72 2.09932 -0.00000 -0.00000 0.00000 -0.00000 2.09932 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07645 -0.00000 0.00000 -0.00000 0.00000 2.07645 A75 2.09791 0.00000 -0.00000 0.00000 -0.00000 2.09791 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14156 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00920 0.00000 0.00000 0.00000 0.00000 0.00921 D2 3.12518 0.00000 -0.00000 0.00000 0.00000 3.12518 D3 -0.00784 -0.00000 -0.00000 0.00000 -0.00000 -0.00784 D4 3.14003 -0.00000 -0.00000 -0.00000 -0.00000 3.14003 D5 -0.81324 0.00000 0.00000 -0.00000 0.00000 -0.81324 D6 1.73356 -0.00000 0.00000 -0.00000 0.00000 1.73356 D7 2.95455 0.00000 0.00000 -0.00000 -0.00000 2.95455 D8 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D9 3.13399 -0.00000 0.00000 -0.00000 -0.00000 3.13399 D10 0.00769 -0.00000 -0.00000 -0.00000 -0.00000 0.00769 D11 -3.13187 -0.00000 0.00000 0.00000 0.00000 -3.13187 D12 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D13 3.12650 0.00000 0.00000 0.00000 0.00000 3.12650 D14 0.00525 -0.00000 -0.00000 -0.00000 -0.00000 0.00525 D15 -3.13693 -0.00000 -0.00000 0.00000 0.00000 -3.13693 D16 -0.00506 -0.00000 -0.00000 -0.00000 -0.00000 -0.00506 D17 3.13459 -0.00000 -0.00000 -0.00000 -0.00000 3.13459 D18 -3.12954 -0.00000 -0.00000 0.00000 -0.00000 -3.12954 D19 0.01011 -0.00000 -0.00000 -0.00000 -0.00000 0.01011 D20 -0.87100 0.00000 -0.00000 0.00000 -0.00000 -0.87100 D21 -3.02768 0.00000 -0.00000 0.00000 -0.00000 -3.02768 D22 1.18541 0.00000 -0.00000 0.00000 -0.00000 1.18541 D23 2.25193 -0.00000 -0.00000 0.00000 -0.00000 2.25193 D24 0.09526 0.00000 -0.00000 0.00000 -0.00000 0.09526 D25 -1.97484 -0.00000 -0.00000 0.00000 -0.00000 -1.97484 D26 -0.00786 -0.00000 0.00000 -0.00000 0.00000 -0.00786 D27 -3.12539 -0.00000 0.00000 -0.00000 -0.00000 -3.12539 D28 0.00162 -0.00000 -0.00000 0.00000 -0.00000 0.00162 D29 -3.14060 -0.00000 0.00000 0.00000 0.00000 -3.14060 D30 1.14998 -0.00000 -0.00000 0.00000 0.00000 1.14998 D31 -1.34989 -0.00000 -0.00000 0.00000 0.00000 -1.34989 D32 -2.65845 -0.00000 0.00000 0.00000 0.00000 -2.65845 D33 -3.01855 -0.00000 -0.00000 0.00000 0.00000 -3.01855 D34 0.76476 -0.00000 -0.00000 0.00000 0.00000 0.76476 D35 -0.54380 -0.00000 0.00000 0.00000 0.00000 -0.54380 D36 -0.92350 -0.00000 0.00000 0.00000 0.00000 -0.92350 D37 2.85981 0.00000 -0.00000 0.00000 0.00000 2.85981 D38 1.55126 0.00000 0.00000 0.00000 0.00000 1.55126 D39 -0.03816 0.00000 -0.00000 0.00000 -0.00000 -0.03816 D40 -2.56369 0.00000 0.00000 0.00000 0.00000 -2.56369 D41 2.45035 -0.00000 -0.00000 -0.00000 -0.00000 2.45035 D42 -0.07518 0.00000 0.00000 -0.00000 0.00000 -0.07518 D43 0.10051 -0.00000 -0.00000 0.00000 -0.00000 0.10051 D44 2.67379 -0.00000 -0.00000 0.00000 -0.00000 2.67379 D45 -2.36170 -0.00000 -0.00000 -0.00000 -0.00000 -2.36171 D46 0.21158 -0.00000 -0.00000 0.00000 -0.00000 0.21158 D47 -2.85276 0.00000 0.00000 0.00000 0.00000 -2.85276 D48 0.30327 0.00000 0.00000 0.00000 0.00000 0.30328 D49 -0.25742 0.00000 0.00000 0.00000 0.00000 -0.25741 D50 2.89862 0.00000 0.00000 0.00000 0.00000 2.89862 D51 2.32167 -0.00000 0.00000 0.00000 0.00001 2.32168 D52 -0.80548 -0.00000 0.00000 0.00000 0.00000 -0.80547 D53 0.03072 -0.00000 -0.00001 -0.00000 -0.00001 0.03071 D54 3.04231 -0.00000 -0.00001 -0.00000 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-0.00000 0.00000 0.00000 2.69608 D73 2.76701 -0.00000 0.00000 0.00000 0.00000 2.76701 D74 -0.24009 0.00000 0.00000 -0.00000 0.00000 -0.24008 D75 -0.09113 -0.00000 0.00000 -0.00000 0.00000 -0.09112 D76 3.02336 -0.00000 0.00000 -0.00000 0.00000 3.02336 D77 1.24786 0.00000 0.00000 -0.00000 0.00000 1.24786 D78 -1.92084 0.00000 0.00000 0.00000 0.00000 -1.92084 D79 -2.68773 -0.00000 0.00000 -0.00000 0.00000 -2.68773 D80 0.42676 -0.00000 0.00000 -0.00000 0.00000 0.42676 D81 0.00534 0.00000 0.00000 -0.00000 0.00000 0.00534 D82 -3.13558 0.00000 -0.00000 -0.00000 -0.00000 -3.13558 D83 3.13997 0.00000 0.00000 0.00000 0.00000 3.13998 D84 -0.00094 0.00000 0.00000 -0.00000 0.00000 -0.00094 D85 3.14120 0.00000 0.00004 -0.00000 0.00004 3.14124 D86 -0.00040 0.00000 0.00004 -0.00000 0.00004 -0.00037 D87 -0.00110 0.00000 0.00004 -0.00000 0.00004 -0.00106 D88 3.14048 0.00000 0.00004 0.00000 0.00004 3.14052 D89 -3.14150 -0.00000 0.00000 0.00000 0.00000 -3.14150 D90 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D91 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00010 D92 -3.14134 0.00000 0.00000 0.00000 0.00001 -3.14133 D93 -3.14144 0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D94 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D95 0.00014 0.00000 -0.00000 -0.00000 -0.00000 0.00014 D96 -3.14151 0.00000 -0.00000 0.00000 -0.00000 -3.14151 D97 -0.00023 -0.00000 -0.00000 0.00000 -0.00000 -0.00023 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 D100 -0.00026 -0.00000 -0.00000 0.00000 -0.00000 -0.00026 D101 0.00011 0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 0.00000 0.00000 -0.00000 0.00000 -3.14127 D103 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D104 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 -0.00000 0.00000 -0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14151 -0.00000 -0.00000 0.00000 0.00000 3.14151 D108 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 -0.00000 0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 -0.00000 0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D112 -0.00005 0.00000 0.00000 -0.00000 0.00000 -0.00005 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 0.000021 0.000004 NO Predicted change in Energy=-5.358706D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733010 5.276208 7.319073 2 9 0 -1.124210 7.878429 3.771813 3 9 0 3.834158 9.718469 3.960918 4 8 0 3.139137 5.677424 4.877605 5 1 0 3.376316 5.429708 3.957935 6 7 0 5.318603 7.406522 0.969540 7 7 0 4.495081 6.001973 2.519034 8 7 0 4.997052 7.113094 3.110123 9 7 0 2.016970 7.547540 8.471806 10 7 0 -0.448155 9.374186 15.437710 11 6 0 4.708242 6.228166 1.237130 12 6 0 5.478256 7.936422 2.169352 13 6 0 4.934063 7.260082 4.554955 14 6 0 3.530431 6.987301 5.059258 15 6 0 2.380817 8.044518 4.920500 16 6 0 1.044594 7.520277 4.566459 17 6 0 0.090865 8.347840 4.105463 18 6 0 0.283474 9.778371 4.193808 19 6 0 1.558945 10.217536 4.182592 20 6 0 2.589607 9.395876 4.384312 21 6 0 3.039594 7.615149 6.291358 22 6 0 2.290493 6.927907 7.363243 23 6 0 1.090022 5.482127 8.895554 24 6 0 1.333206 6.743667 9.357344 25 6 0 0.942606 7.293539 10.668629 26 6 0 0.246658 6.522424 11.606426 27 6 0 -0.113164 7.052113 12.832597 28 6 0 0.221091 8.374178 13.142836 29 6 0 0.916057 9.154779 12.215160 30 6 0 1.270751 8.614333 10.991096 31 6 0 -0.149295 8.927530 14.412506 32 1 0 4.413384 5.519017 0.476972 33 1 0 5.925090 8.892311 2.399083 34 1 0 0.837684 6.466694 4.694724 35 1 0 -0.579320 10.398603 4.430601 36 1 0 3.646652 8.420309 6.691226 37 1 0 0.580441 4.667281 9.387230 38 1 0 -0.020220 5.496170 11.383089 39 1 0 -0.652091 6.446654 13.551914 40 1 0 1.174945 10.179357 12.455888 41 1 0 1.809010 9.212615 10.267094 42 1 0 5.278740 8.256697 4.810833 43 1 0 5.595408 6.522599 5.016212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245790 0.000000 3 F 5.951950 5.292157 0.000000 4 O 2.845862 4.923752 4.201596 0.000000 5 H 3.744498 5.126950 4.313132 0.981535 0.000000 6 N 7.596795 7.041682 4.061652 4.797169 4.075633 7 N 5.585351 6.055326 4.040816 2.739849 1.910382 8 N 5.634126 6.204307 2.977273 2.938875 2.485832 9 N 2.562884 5.662723 5.325712 4.204149 5.167984 10 N 9.352174 11.780809 12.254529 11.749490 12.726772 11 C 6.837271 6.570045 4.512789 4.002308 3.132786 12 C 6.900959 6.794395 3.014707 4.231924 3.728377 13 C 4.671493 6.139898 2.757959 2.414678 2.476546 14 C 3.356386 4.910938 2.959371 1.379088 1.913834 15 C 3.719724 3.692192 2.415597 2.485965 2.958848 16 C 3.617547 2.337401 3.602832 2.807139 3.190252 17 C 4.739077 1.344647 3.988955 4.125444 4.396755 18 C 5.669031 2.401965 3.558818 5.043824 5.341553 19 C 5.855299 3.583222 2.339830 4.857228 5.126071 20 C 5.130131 4.058354 1.353601 3.791069 4.065858 21 C 2.869496 4.873878 3.238246 2.400704 3.214716 22 C 1.743802 5.045995 4.663256 2.909003 3.875531 23 C 1.714972 6.074356 7.058860 4.514524 5.441504 24 C 2.543192 6.206830 6.650235 4.946344 5.920676 25 C 3.989221 7.223564 7.696411 6.400979 7.377684 26 C 4.705708 8.068406 9.029875 7.372753 8.335958 27 C 6.079567 9.154387 10.069632 8.703397 9.673070 28 C 6.767535 9.480067 9.958363 9.170688 10.148288 29 C 6.299396 8.779627 8.773002 8.418657 9.386735 30 C 4.984026 7.641691 7.563965 7.034989 8.002537 31 C 8.197073 10.736639 11.212902 10.596759 11.574228 32 H 7.352395 6.862052 5.487147 4.584143 3.633261 33 H 7.406486 7.252929 2.737491 4.923423 4.573389 34 H 3.017626 2.587236 4.482340 2.439893 2.839516 35 H 6.318945 2.661237 4.490209 6.026298 6.368705 36 H 3.733844 5.619406 3.029019 3.327192 4.060500 37 H 2.444684 6.689560 8.096051 5.282426 6.154304 38 H 4.431526 8.051427 9.368707 7.234342 8.165402 39 H 6.775467 9.895617 11.082346 9.497829 10.454983 40 H 7.123143 9.273269 8.913379 9.030825 9.981002 41 H 4.918526 7.250690 6.642662 6.581291 7.521457 42 H 5.267521 6.497724 2.223949 3.351866 3.512623 43 H 4.666346 6.967071 3.798582 2.601307 2.690489 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197845 6.630634 6.149575 0.000000 10 N 15.698890 14.237261 13.664999 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830979 15.431862 12 C 1.321300 2.197955 1.339581 7.200878 14.602699 13 C 3.608950 2.433212 1.453655 4.892217 12.323638 14 C 4.483202 2.890356 2.442524 3.774906 11.368317 15 C 4.964646 3.795938 3.315072 3.604323 10.971909 16 C 5.587300 4.289878 4.231860 4.024673 11.128763 17 C 6.168415 5.236122 5.156159 4.838937 11.391389 18 C 6.432270 5.899465 5.522309 5.126683 11.274927 19 C 5.688632 5.399934 4.754821 5.073068 11.463741 20 C 4.802668 4.316095 3.553933 4.522374 11.463249 21 C 5.793026 4.353299 3.768813 2.409291 9.945570 22 C 7.090696 5.402215 5.044679 1.299104 8.870258 23 C 9.187268 7.247391 7.169110 2.303199 7.766203 24 C 9.310104 7.570340 7.251760 1.377652 6.860300 25 C 10.641167 8.983547 8.579167 2.458619 5.385856 26 C 11.817343 10.044932 9.752040 3.743088 4.826390 27 C 13.052272 11.344968 10.983830 4.878465 3.505831 28 C 13.232918 11.694423 11.182820 5.072183 2.591206 29 C 12.202573 10.805761 10.184532 4.219944 3.506286 30 C 10.875454 9.433799 8.845833 2.835792 4.827462 31 C 14.591940 13.099000 12.550734 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589241 16.196313 33 H 2.149183 3.226976 2.128954 7.345731 14.520889 34 H 5.902450 4.280904 4.497681 4.101864 11.203510 35 H 7.464382 6.980974 6.605616 5.585751 11.055454 36 H 6.046559 4.896465 4.044340 2.566720 9.704551 37 H 10.040475 8.017351 8.055465 3.346268 7.734421 38 H 11.857255 9.960685 9.809660 4.102906 5.626907 39 H 13.960182 12.182592 11.890666 5.843230 3.488303 40 H 12.521769 11.278958 10.552430 4.848543 3.489129 41 H 10.100679 8.806567 8.111339 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954267 12.123391 43 H 4.151324 2.778069 2.083239 5.079060 12.379977 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070895 3.611981 1.516217 0.000000 15 C 4.720515 4.144228 2.695928 1.567984 0.000000 16 C 5.116278 5.057337 3.898180 2.589653 1.478400 17 C 5.834427 5.739493 4.984158 3.819870 2.449525 18 C 6.397224 5.871708 5.300961 4.368273 2.816590 19 C 5.874427 4.961614 4.502956 3.884548 2.437619 20 C 4.942445 3.921778 3.176037 2.672440 1.468761 21 C 5.500303 4.800127 2.594259 1.467374 1.580378 22 C 6.623022 6.177009 3.871083 2.617121 2.687373 23 C 8.502915 8.397735 6.064534 4.789396 4.902351 24 C 8.808774 8.382800 6.024600 4.833291 4.740811 25 C 10.211181 9.655212 7.301360 6.185116 5.972721 26 C 11.292237 10.882434 8.499361 7.339256 7.181435 27 C 12.584900 12.072728 9.697273 8.585149 8.355003 28 C 12.902935 12.175662 9.859260 8.844173 8.507638 29 C 11.977599 11.100284 8.855111 7.920849 7.522650 30 C 10.613670 9.797235 7.528463 6.552869 6.197505 31 C 14.299398 13.510975 11.215713 10.236607 9.863030 32 H 1.080589 3.137188 4.464567 4.892116 5.500402 33 H 3.150956 1.079889 2.879946 4.054625 4.431497 34 H 5.195486 5.483841 4.174844 2.766731 2.218505 35 H 7.453129 6.918801 6.345327 5.377941 3.813677 36 H 5.973243 4.902679 2.750856 2.174935 2.208852 37 H 9.268184 9.315237 7.001966 5.728549 5.882071 38 H 11.217605 11.003682 8.618569 7.404150 7.350110 39 H 13.432603 13.013964 10.621302 9.482141 9.287249 40 H 12.407926 11.373743 9.223766 8.393311 7.924249 41 H 9.942471 8.981394 6.797563 5.919195 5.502497 42 H 4.148706 2.668296 1.085134 2.174779 2.907749 43 H 3.892970 3.180759 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446141 0.000000 19 C 2.772565 2.378438 1.349006 0.000000 20 C 2.436825 2.723940 2.345388 1.333446 0.000000 21 C 2.638996 3.742990 4.083557 3.662189 2.647697 22 C 3.118521 4.179439 4.711539 4.633936 3.879997 23 C 4.785100 5.670590 6.419863 6.697461 6.157718 24 C 4.861996 5.630190 6.080582 6.236729 5.774410 25 C 6.107232 6.701653 6.966502 7.141309 6.828255 26 C 7.154967 7.721454 8.096262 8.395788 8.118194 27 C 8.359941 8.825157 9.067440 9.361540 9.174514 28 C 8.658034 9.038350 9.058739 9.245204 9.130470 29 C 7.822452 8.191415 8.070385 8.128032 8.011310 30 C 6.521048 6.991072 6.966551 7.000646 6.782314 31 C 10.017504 10.326125 10.263187 10.451476 10.406037 32 H 5.663717 6.312873 7.000937 6.629896 5.798577 33 H 5.513550 6.102980 5.986148 4.899014 3.914097 34 H 1.081342 2.108004 3.394890 3.853740 3.427200 35 H 3.307615 2.181855 1.088657 2.160202 3.324110 36 H 3.477844 4.397163 4.403679 3.725827 2.718626 37 H 5.620931 6.456258 7.292672 7.671444 7.171161 38 H 7.190083 7.817174 8.373485 8.753983 8.426256 39 H 9.207052 9.664467 9.977463 10.338879 10.161272 40 H 8.326511 8.617382 8.319704 8.282290 8.231977 41 H 5.995463 6.454886 6.287459 6.171998 5.937175 42 H 4.304651 5.236401 5.258221 4.251641 2.951455 43 H 4.680550 5.870346 6.284349 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447338 6.306966 5.211372 4.269112 2.794650 29 C 6.478526 5.512634 4.953627 3.762258 2.420057 30 C 5.120031 4.128586 3.772886 2.484439 1.398628 31 C 8.822948 7.722898 6.621440 5.702782 4.228332 32 H 6.331520 7.342504 9.050890 9.478833 10.911695 33 H 5.010691 6.458487 8.787000 8.609266 9.786041 34 H 2.952388 3.073169 4.322038 4.697050 6.031767 35 H 4.930169 5.374193 6.847937 6.425660 7.132367 36 H 1.084756 2.125568 4.475303 3.907858 4.939758 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228584 6.869501 5.064282 4.650165 3.402000 40 H 6.932063 6.144216 5.894671 4.629253 3.402384 41 H 4.457882 3.726132 4.039134 2.673899 2.143534 42 H 2.759947 4.148505 6.475225 6.207033 7.351428 43 H 3.058079 4.073732 6.035759 6.087748 7.361572 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433683 2.452539 3.717616 32 H 11.926155 13.247697 13.643730 12.776350 11.401926 33 H 11.074118 12.194467 12.175068 11.023369 9.775624 34 H 6.937149 8.214122 8.682700 7.986795 6.666648 35 H 8.197528 9.055927 8.980089 8.023877 7.046025 36 H 6.270655 7.329707 7.304784 6.205598 4.916445 37 H 2.911666 4.247242 5.289120 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631895 9.740243 9.747609 8.640810 7.374790 43 H 8.487641 9.693506 9.917341 8.980510 7.666632 31 32 33 34 35 31 C 0.000000 32 H 15.054405 0.000000 33 H 13.461861 4.166399 0.000000 34 H 10.072990 5.610094 6.085662 0.000000 35 H 10.098881 8.023007 6.978777 4.187789 0.000000 36 H 8.618855 6.900893 4.882269 3.961430 5.184873 37 H 6.628396 9.737022 9.759628 5.032263 7.665590 38 H 4.579111 11.772882 11.295700 6.812646 8.525464 39 H 2.673605 14.052532 13.176728 8.981628 9.940902 40 H 2.673769 13.255213 11.196413 8.610068 8.217709 41 H 4.593547 10.782945 8.885398 6.287675 6.416801 42 H 11.050144 5.198662 2.576492 4.789631 6.248936 43 H 11.272784 4.796775 3.545925 4.768901 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634013 2.243057 0.000000 39 H 8.333279 4.693602 2.450813 0.000000 40 H 6.514208 6.336645 4.950915 4.297953 0.000000 41 H 4.097744 4.789948 4.289929 4.949505 2.475368 42 H 2.495267 7.476718 8.882231 10.717159 8.887328 43 H 3.194468 6.906367 8.551372 10.578054 9.394740 41 42 43 41 H 0.000000 42 H 6.536328 0.000000 43 H 7.010332 1.774698 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): 0.3202120 0.0637648 0.0616383 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 2859.4097950098 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1843 675. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3175. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1934 34. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000000974 0.000000116 -0.000000517 2 9 0.000000465 0.000001865 -0.000000512 3 9 0.000001580 -0.000000023 0.000000581 4 8 -0.000000418 0.000000061 -0.000000203 5 1 -0.000000400 0.000000052 -0.000000230 6 7 0.000000871 -0.000000160 0.000000446 7 7 0.000000063 -0.000000107 0.000000057 8 7 0.000000427 -0.000000413 0.000000359 9 7 -0.000000278 -0.000000258 -0.000000051 10 7 -0.000000643 -0.000000579 -0.000000087 11 6 0.000000359 0.000000044 0.000000145 12 6 0.000000908 -0.000000414 0.000000624 13 6 0.000000185 -0.000000687 0.000000420 14 6 0.000000003 -0.000000131 0.000000172 15 6 0.000000389 0.000000058 0.000000116 16 6 0.000000429 0.000000900 -0.000000174 17 6 0.000001030 0.000001438 -0.000000123 18 6 0.000001312 0.000001298 0.000000136 19 6 0.000001257 0.000000922 0.000000345 20 6 0.000000984 0.000000113 0.000000575 21 6 0.000000116 -0.000000267 0.000000071 22 6 -0.000000298 -0.000000112 -0.000000155 23 6 -0.000001165 0.000000045 -0.000000563 24 6 -0.000000738 -0.000000096 -0.000000262 25 6 -0.000000727 -0.000000228 -0.000000246 26 6 -0.000001181 -0.000000109 -0.000000524 27 6 -0.000001186 -0.000000249 -0.000000490 28 6 -0.000000671 -0.000000411 -0.000000187 29 6 -0.000000184 -0.000000490 0.000000078 30 6 -0.000000237 -0.000000437 0.000000050 31 6 -0.000000684 -0.000000469 -0.000000054 32 1 0.000000203 0.000000324 -0.000000026 33 1 0.000001250 -0.000000650 0.000000850 34 1 -0.000000089 0.000001049 -0.000000440 35 1 0.000001581 0.000001540 0.000000085 36 1 0.000000354 -0.000000566 0.000000390 37 1 -0.000001576 0.000000151 -0.000000802 38 1 -0.000001579 0.000000040 -0.000000754 39 1 -0.000001546 -0.000000120 -0.000000670 40 1 0.000000172 -0.000000664 0.000000349 41 1 0.000000136 -0.000000503 0.000000264 42 1 0.000000614 -0.000000856 0.000000621 43 1 -0.000000114 -0.000001017 0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001865 RMS 0.000000656 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 0.000000041 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 116 117 118 124 160 208 210 211 215 DE= 1.50D-11 DEPred=-5.36D-12 R=-2.80D+00 Trust test=-2.80D+00 RLast= 7.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00055 0.00159 0.00264 0.00336 0.00705 Eigenvalues --- 0.01002 0.01305 0.01476 0.01653 0.01806 Eigenvalues --- 0.01881 0.01924 0.01987 0.02009 0.02039 Eigenvalues --- 0.02116 0.02155 0.02170 0.02180 0.02195 Eigenvalues --- 0.02226 0.02233 0.02264 0.02305 0.02424 Eigenvalues --- 0.02450 0.02536 0.02572 0.02712 0.02803 Eigenvalues --- 0.02884 0.03211 0.03670 0.03980 0.05491 Eigenvalues --- 0.05581 0.05664 0.06261 0.06777 0.07012 Eigenvalues --- 0.07165 0.07786 0.09081 0.09828 0.12463 Eigenvalues --- 0.12965 0.13457 0.15164 0.15736 0.15843 Eigenvalues --- 0.15929 0.15946 0.16002 0.16012 0.16109 Eigenvalues --- 0.16435 0.17401 0.19228 0.20362 0.21159 Eigenvalues --- 0.21943 0.22194 0.22609 0.22827 0.23681 Eigenvalues --- 0.23991 0.24191 0.24370 0.24499 0.24982 Eigenvalues --- 0.25038 0.25528 0.25881 0.26292 0.28109 Eigenvalues --- 0.28715 0.29654 0.30023 0.31581 0.31684 Eigenvalues --- 0.32982 0.33898 0.34415 0.34874 0.35061 Eigenvalues --- 0.35131 0.35311 0.35389 0.35456 0.35471 Eigenvalues --- 0.35493 0.35570 0.35653 0.35739 0.35935 Eigenvalues --- 0.35992 0.36182 0.36349 0.40126 0.41378 Eigenvalues --- 0.42525 0.42774 0.44027 0.46129 0.46632 Eigenvalues --- 0.46894 0.47013 0.48259 0.48859 0.49429 Eigenvalues --- 0.50767 0.51016 0.51558 0.53196 0.54030 Eigenvalues --- 0.54623 0.56076 0.57094 0.60265 0.61129 Eigenvalues --- 0.64676 0.66210 1.36104 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-2.53516354D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24940 0.75060 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001952 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 -0.00000 0.00000 0.00000 3.29531 R2 3.24083 0.00000 -0.00000 0.00000 0.00000 3.24083 R3 2.54101 0.00000 -0.00000 0.00000 0.00000 2.54101 R4 2.55794 0.00000 -0.00000 0.00000 0.00000 2.55794 R5 1.85483 0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60610 -0.00000 0.00000 -0.00000 -0.00000 2.60610 R7 2.55824 -0.00000 -0.00000 0.00000 0.00000 2.55824 R8 2.49689 0.00000 -0.00000 0.00000 0.00000 2.49689 R9 2.56053 0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53144 0.00000 0.00000 -0.00000 -0.00000 2.53144 R12 2.74701 0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60338 -0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 0.00000 0.00000 -0.00000 -0.00000 2.05061 R20 2.06492 -0.00000 -0.00000 0.00000 0.00000 2.06492 R21 2.96306 -0.00000 -0.00000 0.00000 0.00000 2.96306 R22 2.77293 -0.00000 0.00000 -0.00000 -0.00000 2.77293 R23 2.79377 -0.00000 0.00000 -0.00000 -0.00000 2.79377 R24 2.77556 0.00000 -0.00000 0.00000 0.00000 2.77556 R25 2.98648 -0.00000 0.00000 -0.00000 -0.00000 2.98648 R26 2.54024 -0.00000 -0.00000 -0.00000 -0.00000 2.54024 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73281 -0.00000 0.00000 -0.00000 -0.00000 2.73281 R29 2.54925 -0.00000 -0.00000 0.00000 0.00000 2.54925 R30 2.05726 -0.00000 0.00000 -0.00000 -0.00000 2.05726 R31 2.51985 0.00000 -0.00000 0.00000 0.00000 2.51985 R32 2.79168 -0.00000 -0.00000 0.00000 -0.00000 2.79168 R33 2.04989 -0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 0.00000 0.00000 2.04781 R41 2.64280 0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 0.00000 0.00000 -0.00000 -0.00000 2.64082 R44 2.70927 0.00000 0.00000 -0.00000 -0.00000 2.70927 R45 2.61590 -0.00000 -0.00000 0.00000 0.00000 2.61590 R46 2.04818 0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 0.00000 0.00000 2.04566 A1 1.55364 0.00000 0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 0.00000 -0.00000 0.00000 0.00000 1.86980 A3 1.79678 0.00000 0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 0.00000 0.00000 -0.00000 -0.00000 1.79616 A5 1.90786 -0.00000 -0.00000 0.00000 0.00000 1.90786 A6 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 0.00000 -0.00000 0.00000 -0.00000 2.28028 A8 1.95486 0.00000 -0.00000 0.00000 0.00000 1.95486 A9 1.99789 -0.00000 -0.00000 0.00000 0.00000 1.99789 A10 2.15941 0.00000 0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 -0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92604 -0.00000 -0.00000 0.00000 0.00000 1.92604 A13 2.21201 0.00000 0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93105 0.00000 0.00000 -0.00000 -0.00000 1.93105 A16 1.88965 -0.00000 -0.00000 -0.00000 -0.00000 1.88965 A17 1.90190 -0.00000 0.00000 -0.00000 -0.00000 1.90190 A18 1.96151 -0.00000 -0.00000 -0.00000 -0.00000 1.96151 A19 1.87389 0.00000 -0.00000 0.00000 0.00000 1.87389 A20 1.90506 -0.00000 -0.00000 0.00000 -0.00000 1.90506 A21 1.97114 -0.00000 0.00000 -0.00000 0.00000 1.97114 A22 2.00505 -0.00000 -0.00000 0.00000 0.00000 2.00505 A23 2.00655 0.00000 -0.00000 0.00000 0.00000 2.00655 A24 2.12704 0.00000 0.00000 -0.00000 -0.00000 2.12704 A25 2.10826 -0.00000 -0.00000 -0.00000 -0.00000 2.10826 A26 2.03172 0.00000 0.00000 -0.00000 -0.00000 2.03172 A27 2.15129 0.00000 0.00000 -0.00000 -0.00000 2.15129 A28 1.94692 -0.00000 -0.00000 0.00000 0.00000 1.94692 A29 2.08076 0.00000 -0.00000 0.00000 0.00000 2.08076 A30 2.10293 -0.00000 -0.00000 0.00000 0.00000 2.10293 A31 2.10028 0.00000 -0.00000 0.00000 0.00000 2.10028 A32 2.08293 -0.00000 -0.00000 0.00000 0.00000 2.08293 A33 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A34 2.10750 -0.00000 0.00000 -0.00000 -0.00000 2.10750 A35 2.07241 -0.00000 -0.00000 0.00000 0.00000 2.07241 A36 2.08696 0.00000 -0.00000 0.00000 0.00000 2.08696 A37 2.03471 -0.00000 -0.00000 0.00000 0.00000 2.03471 A38 2.06157 0.00000 0.00000 0.00000 0.00000 2.06157 A39 2.17204 0.00000 0.00000 -0.00000 -0.00000 2.17204 A40 2.12815 -0.00000 0.00000 -0.00000 -0.00000 2.12815 A41 2.05348 0.00000 0.00000 -0.00000 -0.00000 2.05348 A42 2.11354 -0.00000 0.00000 -0.00000 -0.00000 2.11354 A43 2.10864 0.00000 -0.00000 0.00000 0.00000 2.10864 A44 2.18929 0.00000 -0.00000 0.00000 0.00000 2.18929 A45 2.02630 -0.00000 0.00000 -0.00000 -0.00000 2.02630 A46 2.14647 -0.00000 0.00000 -0.00000 -0.00000 2.14647 A47 1.92983 0.00000 0.00000 -0.00000 0.00000 1.92983 A48 1.94079 -0.00000 -0.00000 -0.00000 -0.00000 1.94079 A49 1.98896 -0.00000 -0.00000 0.00000 0.00000 1.98896 A50 2.19489 0.00000 -0.00000 0.00000 0.00000 2.19489 A51 2.09905 -0.00000 0.00000 -0.00000 -0.00000 2.09905 A52 1.93382 -0.00000 -0.00000 0.00000 0.00000 1.93382 A53 2.10020 0.00000 0.00000 -0.00000 -0.00000 2.10020 A54 2.24914 0.00000 0.00000 0.00000 0.00000 2.24914 A55 1.99344 -0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 -0.00000 0.00000 -0.00000 -0.00000 2.07771 A57 2.21203 0.00000 -0.00000 0.00000 0.00000 2.21203 A58 2.12019 0.00000 -0.00000 0.00000 0.00000 2.12019 A59 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 0.00000 0.00000 -0.00000 0.00000 2.07433 A61 2.10874 0.00000 -0.00000 -0.00000 -0.00000 2.10874 A62 2.10157 0.00000 0.00000 -0.00000 0.00000 2.10157 A63 2.07288 -0.00000 0.00000 0.00000 0.00000 2.07288 A64 2.09030 -0.00000 -0.00000 0.00000 0.00000 2.09030 A65 2.09876 0.00000 0.00000 -0.00000 -0.00000 2.09876 A66 2.09412 -0.00000 -0.00000 0.00000 0.00000 2.09412 A67 2.09399 -0.00000 0.00000 -0.00000 0.00000 2.09399 A68 2.09391 -0.00000 -0.00000 0.00000 0.00000 2.09391 A69 2.09528 0.00000 -0.00000 -0.00000 -0.00000 2.09528 A70 2.09018 -0.00000 -0.00000 0.00000 -0.00000 2.09018 A71 2.09368 -0.00000 -0.00000 0.00000 0.00000 2.09368 A72 2.09932 0.00000 0.00000 -0.00000 0.00000 2.09932 A73 2.10883 0.00000 -0.00000 0.00000 0.00000 2.10883 A74 2.07645 -0.00000 -0.00000 0.00000 -0.00000 2.07645 A75 2.09791 -0.00000 0.00000 -0.00000 0.00000 2.09791 A76 3.14156 -0.00000 -0.00000 0.00000 0.00000 3.14156 A77 3.14184 0.00000 -0.00000 0.00000 0.00000 3.14184 D1 0.00921 0.00000 -0.00000 0.00000 0.00000 0.00921 D2 3.12518 0.00000 -0.00000 0.00000 0.00000 3.12518 D3 -0.00784 -0.00000 0.00000 -0.00000 -0.00000 -0.00784 D4 3.14003 -0.00000 0.00000 -0.00000 0.00000 3.14003 D5 -0.81324 -0.00000 -0.00000 0.00000 -0.00000 -0.81324 D6 1.73356 0.00000 -0.00000 0.00000 0.00000 1.73356 D7 2.95455 0.00000 0.00000 -0.00000 0.00000 2.95455 D8 -0.00820 0.00000 -0.00000 0.00000 0.00000 -0.00820 D9 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D10 0.00769 0.00000 0.00000 -0.00000 -0.00000 0.00769 D11 -3.13187 -0.00000 -0.00000 0.00000 0.00000 -3.13187 D12 -0.00009 0.00000 -0.00000 0.00000 0.00000 -0.00009 D13 3.12650 0.00000 -0.00000 0.00000 0.00000 3.12650 D14 0.00525 -0.00000 0.00000 -0.00000 -0.00000 0.00525 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D17 3.13459 0.00000 0.00000 -0.00000 -0.00000 3.13459 D18 -3.12954 -0.00000 0.00000 -0.00000 -0.00000 -3.12954 D19 0.01011 -0.00000 0.00000 -0.00000 -0.00000 0.01011 D20 -0.87100 -0.00000 0.00000 -0.00000 -0.00000 -0.87100 D21 -3.02768 -0.00000 0.00000 -0.00000 -0.00000 -3.02768 D22 1.18541 0.00000 0.00000 -0.00000 -0.00000 1.18541 D23 2.25193 -0.00000 0.00000 0.00000 0.00000 2.25193 D24 0.09526 -0.00000 0.00000 0.00000 0.00000 0.09526 D25 -1.97484 0.00000 0.00000 0.00000 0.00000 -1.97484 D26 -0.00786 -0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D27 -3.12539 -0.00000 0.00000 -0.00000 -0.00000 -3.12539 D28 0.00162 0.00000 0.00000 -0.00000 0.00000 0.00162 D29 -3.14060 0.00000 -0.00000 -0.00000 -0.00000 -3.14060 D30 1.14998 -0.00000 -0.00000 -0.00000 -0.00000 1.14998 D31 -1.34989 -0.00000 -0.00000 -0.00000 -0.00000 -1.34989 D32 -2.65845 -0.00000 -0.00000 0.00000 -0.00000 -2.65845 D33 -3.01855 -0.00000 -0.00000 -0.00000 -0.00000 -3.01855 D34 0.76476 0.00000 -0.00000 -0.00000 -0.00000 0.76476 D35 -0.54380 -0.00000 -0.00000 0.00000 -0.00000 -0.54380 D36 -0.92350 -0.00000 -0.00000 -0.00000 -0.00000 -0.92350 D37 2.85981 0.00000 -0.00000 -0.00000 -0.00000 2.85981 D38 1.55126 -0.00000 -0.00000 0.00000 -0.00000 1.55126 D39 -0.03816 0.00000 0.00000 -0.00000 -0.00000 -0.03816 D40 -2.56369 -0.00000 -0.00000 0.00000 0.00000 -2.56369 D41 2.45035 0.00000 0.00000 -0.00000 -0.00000 2.45035 D42 -0.07518 0.00000 -0.00000 0.00000 0.00000 -0.07518 D43 0.10051 -0.00000 0.00000 -0.00000 -0.00000 0.10051 D44 2.67379 -0.00000 0.00000 -0.00000 -0.00000 2.67379 D45 -2.36171 -0.00000 0.00000 -0.00000 -0.00000 -2.36171 D46 0.21158 -0.00000 0.00000 -0.00000 -0.00000 0.21158 D47 -2.85276 -0.00000 -0.00000 0.00001 0.00000 -2.85275 D48 0.30328 -0.00000 -0.00000 0.00000 0.00000 0.30328 D49 -0.25741 0.00000 -0.00000 0.00000 0.00000 -0.25741 D50 2.89862 0.00000 -0.00000 0.00000 0.00000 2.89862 D51 2.32168 -0.00000 -0.00000 0.00001 0.00000 2.32168 D52 -0.80547 -0.00000 -0.00000 0.00001 0.00000 -0.80547 D53 0.03071 0.00000 0.00000 -0.00001 -0.00000 0.03071 D54 3.04230 0.00000 0.00000 -0.00001 -0.00000 3.04230 D55 -2.52081 -0.00000 0.00000 -0.00000 -0.00000 -2.52081 D56 0.49078 -0.00000 0.00000 -0.00000 -0.00000 0.49078 D57 1.19138 -0.00000 0.00000 -0.00001 -0.00000 1.19138 D58 -2.08021 -0.00000 0.00000 -0.00001 -0.00000 -2.08022 D59 -0.21488 -0.00000 0.00000 -0.00000 -0.00000 -0.21488 D60 -2.56671 -0.00000 0.00000 -0.00000 -0.00000 -2.56671 D61 2.31336 -0.00000 0.00000 -0.00000 -0.00000 2.31336 D62 -0.03848 -0.00000 -0.00000 0.00000 -0.00000 -0.03848 D63 3.13313 0.00000 0.00000 -0.00000 -0.00000 3.13313 D64 -0.20400 -0.00000 0.00000 -0.00000 -0.00000 -0.20401 D65 -0.02304 0.00000 -0.00000 0.00000 0.00000 -0.02304 D66 2.92301 -0.00000 0.00000 -0.00000 -0.00000 2.92301 D67 -2.84901 0.00000 0.00000 -0.00000 0.00000 -2.84901 D68 0.46869 0.00000 0.00000 -0.00000 -0.00000 0.46869 D69 0.48420 0.00000 0.00000 0.00000 0.00000 0.48420 D70 -2.48129 0.00000 0.00000 -0.00000 0.00000 -2.48129 D71 -0.25702 0.00000 0.00000 -0.00000 -0.00000 -0.25702 D72 2.69608 0.00000 -0.00000 -0.00000 -0.00000 2.69608 D73 2.76701 0.00000 -0.00000 0.00000 0.00000 2.76701 D74 -0.24008 0.00000 -0.00000 0.00000 0.00000 -0.24008 D75 -0.09112 -0.00000 -0.00000 -0.00000 -0.00000 -0.09113 D76 3.02336 -0.00000 -0.00000 -0.00000 -0.00000 3.02336 D77 1.24786 -0.00000 -0.00000 -0.00000 -0.00000 1.24785 D78 -1.92084 -0.00000 -0.00000 -0.00000 -0.00000 -1.92084 D79 -2.68773 -0.00000 -0.00000 -0.00000 -0.00000 -2.68773 D80 0.42676 -0.00000 -0.00000 -0.00000 -0.00000 0.42676 D81 0.00534 0.00000 -0.00000 0.00000 0.00000 0.00534 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13557 D83 3.13998 -0.00000 -0.00000 0.00000 -0.00000 3.13997 D84 -0.00094 -0.00000 -0.00000 0.00000 -0.00000 -0.00094 D85 3.14124 -0.00000 -0.00003 -0.00000 -0.00003 3.14121 D86 -0.00037 -0.00000 -0.00003 -0.00000 -0.00003 -0.00040 D87 -0.00106 -0.00000 -0.00003 -0.00000 -0.00003 -0.00109 D88 3.14052 -0.00000 -0.00003 -0.00000 -0.00003 3.14049 D89 -3.14150 0.00000 -0.00000 -0.00000 -0.00000 -3.14150 D90 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D91 0.00010 0.00000 -0.00000 0.00000 -0.00000 0.00010 D92 -3.14133 -0.00000 -0.00000 0.00000 -0.00000 -3.14133 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.14151 -0.00000 0.00000 -0.00000 0.00000 -3.14151 D97 -0.00023 -0.00000 0.00000 -0.00000 0.00000 -0.00023 D98 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D99 3.14121 0.00000 0.00000 -0.00000 0.00000 3.14121 D100 -0.00026 0.00000 0.00000 -0.00000 0.00000 -0.00026 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14127 0.00000 -0.00000 0.00000 0.00000 -3.14127 D103 3.14158 0.00000 0.00000 -0.00000 0.00000 3.14158 D104 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D105 0.00013 0.00000 -0.00000 0.00000 -0.00000 0.00013 D106 3.14157 0.00000 -0.00000 0.00000 -0.00000 3.14157 D107 3.14151 0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 -0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00005 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=-1.376074D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733010 5.276209 7.319074 2 9 0 -1.124212 7.878407 3.771806 3 9 0 3.834148 9.718473 3.960919 4 8 0 3.139144 5.677425 4.877607 5 1 0 3.376324 5.429708 3.957938 6 7 0 5.318606 7.406527 0.969541 7 7 0 4.495088 6.001976 2.519037 8 7 0 4.997053 7.113101 3.110125 9 7 0 2.016969 7.547542 8.471806 10 7 0 -0.448140 9.374185 15.437716 11 6 0 4.708251 6.228168 1.237133 12 6 0 5.478254 7.936430 2.169353 13 6 0 4.934063 7.260091 4.554956 14 6 0 3.530431 6.987304 5.059258 15 6 0 2.380812 8.044516 4.920499 16 6 0 1.044593 7.520268 4.566457 17 6 0 0.090860 8.347825 4.105457 18 6 0 0.283462 9.778357 4.193798 19 6 0 1.558931 10.217528 4.182584 20 6 0 2.589597 9.395874 4.384308 21 6 0 3.039591 7.615152 6.291357 22 6 0 2.290492 6.927908 7.363244 23 6 0 1.090021 5.482129 8.895554 24 6 0 1.333204 6.743669 9.357344 25 6 0 0.942605 7.293541 10.668629 26 6 0 0.246629 6.522437 11.606413 27 6 0 -0.113190 7.052125 12.832586 28 6 0 0.221098 8.374178 13.142839 29 6 0 0.916091 9.154769 12.215175 30 6 0 1.270782 8.614324 10.991110 31 6 0 -0.149284 8.927528 14.412511 32 1 0 4.413397 5.519017 0.476976 33 1 0 5.925083 8.892321 2.399083 34 1 0 0.837688 6.466684 4.694724 35 1 0 -0.579336 10.398585 4.430589 36 1 0 3.646645 8.420315 6.691224 37 1 0 0.580443 4.667282 9.387232 38 1 0 -0.020276 5.496192 11.383065 39 1 0 -0.652140 6.446674 13.551893 40 1 0 1.175005 10.179337 12.455914 41 1 0 1.809063 9.212597 10.267117 42 1 0 5.278734 8.256708 4.810833 43 1 0 5.595411 6.522612 5.016214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245784 0.000000 3 F 5.951948 5.292158 0.000000 4 O 2.845865 4.923750 4.201596 0.000000 5 H 3.744500 5.126947 4.313132 0.981535 0.000000 6 N 7.596796 7.041680 4.061655 4.797169 4.075633 7 N 5.585353 6.055324 4.040818 2.739849 1.910382 8 N 5.634128 6.204304 2.977274 2.938875 2.485832 9 N 2.562884 5.662728 5.325710 4.204149 5.167985 10 N 9.352174 11.780826 12.254525 11.749490 12.726772 11 C 6.837272 6.570043 4.512792 4.002308 3.132786 12 C 6.900960 6.794393 3.014709 4.231924 3.728377 13 C 4.671496 6.139896 2.757958 2.414678 2.476546 14 C 3.356387 4.910937 2.959371 1.379088 1.913834 15 C 3.719722 3.692192 2.415597 2.485965 2.958849 16 C 3.617543 2.337401 3.602832 2.807138 3.190252 17 C 4.739073 1.344647 3.988956 4.125443 4.396753 18 C 5.669027 2.401965 3.558818 5.043823 5.341551 19 C 5.855297 3.583222 2.339830 4.857228 5.126071 20 C 5.130129 4.058354 1.353601 3.791069 4.065858 21 C 2.869496 4.873878 3.238244 2.400704 3.214716 22 C 1.743802 5.045996 4.663254 2.909004 3.875532 23 C 1.714972 6.074353 7.058857 4.514526 5.441506 24 C 2.543193 6.206832 6.650232 4.946346 5.920678 25 C 3.989221 7.223570 7.696408 6.400980 7.377685 26 C 4.705708 8.068391 9.029869 7.372755 8.335960 27 C 6.079567 9.154378 10.069626 8.703399 9.673072 28 C 6.767535 9.480080 9.958360 9.170688 10.148289 29 C 6.299396 8.779660 8.773002 8.418657 9.386735 30 C 4.984026 7.641722 7.563966 7.034988 8.002537 31 C 8.197073 10.736654 11.212899 10.596759 11.574228 32 H 7.352397 6.862050 5.487150 4.584144 3.633262 33 H 7.406487 7.252927 2.737492 4.923423 4.573389 34 H 3.017622 2.587236 4.482340 2.439892 2.839515 35 H 6.318941 2.661237 4.490209 6.026298 6.368703 36 H 3.733845 5.619408 3.029016 3.327192 4.060499 37 H 2.444684 6.689557 8.096048 5.282428 6.154306 38 H 4.431527 8.051390 9.368698 7.234346 8.165405 39 H 6.775467 9.895595 11.082338 9.497831 10.454985 40 H 7.123142 9.273317 8.913382 9.030824 9.981001 41 H 4.918526 7.250740 6.642667 6.581290 7.521456 42 H 5.267523 6.497723 2.223947 3.351865 3.512623 43 H 4.666350 6.967069 3.798581 2.601307 2.690490 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197845 6.630634 6.149574 0.000000 10 N 15.698889 14.237259 13.664996 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830979 15.431861 12 C 1.321300 2.197955 1.339581 7.200878 14.602696 13 C 3.608950 2.433212 1.453655 4.892215 12.323634 14 C 4.483202 2.890356 2.442524 3.774906 11.368316 15 C 4.964647 3.795938 3.315072 3.604323 10.971911 16 C 5.587300 4.289878 4.231859 4.024675 11.128770 17 C 6.168414 5.236120 5.156157 4.838941 11.391401 18 C 6.432269 5.899463 5.522307 5.126688 11.274940 19 C 5.688631 5.399933 4.754820 5.073071 11.463750 20 C 4.802669 4.316095 3.553933 4.522374 11.463251 21 C 5.793027 4.353298 3.768813 2.409291 9.945569 22 C 7.090697 5.402216 5.044679 1.299104 8.870258 23 C 9.187269 7.247392 7.169112 2.303199 7.766203 24 C 9.310105 7.570341 7.251760 1.377652 6.860300 25 C 10.641168 8.983547 8.579166 2.458619 5.385855 26 C 11.817344 10.044934 9.752042 3.743088 4.826391 27 C 13.052273 11.344969 10.983831 4.878464 3.505832 28 C 13.232918 11.694422 11.182818 5.072183 2.591206 29 C 12.202572 10.805759 10.184527 4.219944 3.506285 30 C 10.875454 9.433797 8.845829 2.835791 4.827461 31 C 14.591939 13.098999 12.550731 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589242 16.196314 33 H 2.149183 3.226976 2.128954 7.345730 14.520885 34 H 5.902450 4.280904 4.497680 4.101866 11.203516 35 H 7.464380 6.980972 6.605614 5.585757 11.055472 36 H 6.046558 4.896464 4.044339 2.566720 9.704548 37 H 10.040476 8.017353 8.055467 3.346268 7.734421 38 H 11.857256 9.960689 9.809665 4.102906 5.626908 39 H 13.960182 12.182595 11.890669 5.843230 3.488303 40 H 12.521767 11.278955 10.552423 4.848543 3.489128 41 H 10.100678 8.806564 8.111332 2.457393 5.644126 42 H 3.934453 3.309116 2.068717 4.954265 12.123385 43 H 4.151324 2.778069 2.083239 5.079059 12.379970 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481926 2.538638 0.000000 14 C 4.070895 3.611981 1.516217 0.000000 15 C 4.720516 4.144229 2.695928 1.567984 0.000000 16 C 5.116279 5.057336 3.898179 2.589652 1.478400 17 C 5.834426 5.739491 4.984157 3.819870 2.449525 18 C 6.397223 5.871706 5.300961 4.368273 2.816590 19 C 5.874427 4.961613 4.502956 3.884549 2.437620 20 C 4.942446 3.921778 3.176037 2.672440 1.468761 21 C 5.500303 4.800127 2.594259 1.467374 1.580378 22 C 6.623023 6.177009 3.871084 2.617122 2.687373 23 C 8.502916 8.397736 6.064536 4.789397 4.902350 24 C 8.808775 8.382800 6.024600 4.833292 4.740810 25 C 10.211182 9.655211 7.301359 6.185116 5.972722 26 C 11.292238 10.882435 8.499366 7.339258 7.181429 27 C 12.584901 12.072728 9.697276 8.585150 8.354999 28 C 12.902936 12.175661 9.859258 8.844173 8.507639 29 C 11.977599 11.100280 8.855103 7.920848 7.522658 30 C 10.613671 9.797232 7.528456 6.552868 6.197513 31 C 14.299398 13.510972 11.215710 10.236606 9.863032 32 H 1.080589 3.137188 4.464567 4.892117 5.500404 33 H 3.150956 1.079889 2.879946 4.054624 4.431497 34 H 5.195487 5.483841 4.174843 2.766731 2.218504 35 H 7.453127 6.918800 6.345327 5.377941 3.813677 36 H 5.973242 4.902678 2.750855 2.174934 2.208852 37 H 9.268186 9.315238 7.001967 5.728550 5.882069 38 H 11.217607 11.003685 8.618578 7.404152 7.350098 39 H 13.432604 13.013966 10.621307 9.482142 9.287242 40 H 12.407926 11.373738 9.223754 8.393308 7.924261 41 H 9.942471 8.981389 6.797550 5.919192 5.502512 42 H 4.148706 2.668296 1.085134 2.174779 2.907748 43 H 3.892969 3.180758 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446140 0.000000 19 C 2.772565 2.378439 1.349006 0.000000 20 C 2.436825 2.723940 2.345387 1.333447 0.000000 21 C 2.638996 3.742991 4.083559 3.662191 2.647697 22 C 3.118521 4.179440 4.711540 4.633937 3.879996 23 C 4.785097 5.670588 6.419861 6.697460 6.157716 24 C 4.861996 5.630192 6.080584 6.236730 5.774409 25 C 6.107234 6.701657 6.966506 7.141312 6.828255 26 C 7.154957 7.721441 8.096248 8.395778 8.118186 27 C 8.359934 8.825149 9.067432 9.361533 9.174508 28 C 8.658039 9.038359 9.058749 9.245210 9.130472 29 C 7.822468 8.191441 8.070413 8.128052 8.011319 30 C 6.521065 6.991098 6.966579 7.000666 6.782324 31 C 10.017510 10.326136 10.263199 10.451483 10.406040 32 H 5.663718 6.312872 7.000936 6.629895 5.798579 33 H 5.513549 6.102978 5.986146 4.899013 3.914097 34 H 1.081342 2.108004 3.394889 3.853740 3.427200 35 H 3.307615 2.181855 1.088657 2.160202 3.324109 36 H 3.477844 4.397164 4.403682 3.725829 2.718626 37 H 5.620928 6.456255 7.292670 7.671442 7.171159 38 H 7.190061 7.817144 8.373455 8.753962 8.426242 39 H 9.207039 9.664449 9.977444 10.338865 10.161261 40 H 8.326536 8.617421 8.319747 8.282322 8.231993 41 H 5.995492 6.454929 6.287507 6.172034 5.937193 42 H 4.304650 5.236400 5.258221 4.251640 2.951454 43 H 4.680550 5.870346 6.284349 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864287 3.588322 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447337 6.306966 5.211373 4.269111 2.794650 29 C 6.478526 5.512633 4.953627 3.762258 2.420057 30 C 5.120030 4.128586 3.772886 2.484439 1.398628 31 C 8.822947 7.722898 6.621440 5.702782 4.228332 32 H 6.331521 7.342505 9.050892 9.478835 10.911697 33 H 5.010691 6.458487 8.787000 8.609266 9.786040 34 H 2.952387 3.073168 4.322036 4.697050 6.031769 35 H 4.930171 5.374195 6.847935 6.425663 7.132373 36 H 1.084756 2.125568 4.475303 3.907857 4.939757 37 H 4.931712 3.482991 1.079533 2.208829 2.944551 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228584 6.869501 5.064283 4.650165 3.402000 40 H 6.932062 6.144216 5.894671 4.629252 3.402384 41 H 4.457881 3.726132 4.039133 2.673899 2.143534 42 H 2.759947 4.148505 6.475226 6.207032 7.351426 43 H 3.058079 4.073733 6.035762 6.087748 7.361571 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433682 2.452539 3.717616 32 H 11.926156 13.247698 13.643732 12.776352 11.401928 33 H 11.074119 12.194467 12.175065 11.023363 9.775619 34 H 6.937140 8.214116 8.682705 7.986810 6.666663 35 H 8.197512 9.055918 8.980102 8.023913 7.046060 36 H 6.270657 7.329708 7.304782 6.205593 4.916440 37 H 2.911666 4.247242 5.289121 5.314835 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867357 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631899 9.740245 9.747605 8.640801 7.374780 43 H 8.487649 9.693512 9.917337 8.980497 7.666619 31 32 33 34 35 31 C 0.000000 32 H 15.054406 0.000000 33 H 13.461858 4.166398 0.000000 34 H 10.072996 5.610095 6.085662 0.000000 35 H 10.098897 8.023006 6.978775 4.187789 0.000000 36 H 8.618852 6.900893 4.882268 3.961430 5.184876 37 H 6.628396 9.737024 9.759629 5.032261 7.665588 38 H 4.579111 11.772882 11.295704 6.812625 8.525429 39 H 2.673605 14.052532 13.176730 8.981616 9.940880 40 H 2.673769 13.255215 11.196405 8.610090 8.217763 41 H 4.593547 10.782948 8.885390 6.287700 6.416859 42 H 11.050140 5.198661 2.576492 4.789630 6.248936 43 H 11.272778 4.796774 3.545925 4.768900 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634017 2.243057 0.000000 39 H 8.333282 4.693602 2.450813 0.000000 40 H 6.514201 6.336645 4.950915 4.297953 0.000000 41 H 4.097735 4.789948 4.289929 4.949505 2.475368 42 H 2.495265 7.476720 8.882240 10.717164 8.887314 43 H 3.194467 6.906370 8.551390 10.578065 9.394720 41 42 43 41 H 0.000000 42 H 6.536312 0.000000 43 H 7.010309 1.774698 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): 0.3202118 0.0637647 0.0616383 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 2859.4097093359 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2293. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3308 1211. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2293. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 1162 218. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 A.U. after 3 cycles NFock= 3 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 -0.000001033 0.000000099 -0.000000506 2 9 0.000000732 0.000001994 -0.000000428 3 9 0.000001218 -0.000000126 0.000000676 4 8 -0.000000490 -0.000000027 -0.000000155 5 1 -0.000000386 0.000000094 -0.000000221 6 7 0.000000873 -0.000000205 0.000000574 7 7 0.000000147 -0.000000069 0.000000030 8 7 0.000000422 -0.000000405 0.000000447 9 7 -0.000000288 -0.000000187 0.000000025 10 7 -0.000000731 -0.000000557 0.000000057 11 6 0.000000294 0.000000068 0.000000002 12 6 0.000000907 -0.000000400 0.000000562 13 6 0.000000343 -0.000000632 0.000000354 14 6 0.000000044 -0.000000315 0.000000095 15 6 0.000000611 0.000000411 0.000000077 16 6 0.000000337 0.000000856 -0.000000221 17 6 0.000000530 0.000001280 -0.000000235 18 6 0.000001322 0.000001341 0.000000087 19 6 0.000001663 0.000000677 0.000000502 20 6 0.000001143 0.000000374 0.000000323 21 6 0.000000098 -0.000000162 0.000000177 22 6 -0.000000315 -0.000000189 -0.000000100 23 6 -0.000001160 0.000000027 -0.000000541 24 6 -0.000000713 -0.000000176 -0.000000363 25 6 -0.000000691 -0.000000262 -0.000000260 26 6 -0.000001181 -0.000000155 -0.000000448 27 6 -0.000001071 -0.000000200 -0.000000434 28 6 -0.000000731 -0.000000409 -0.000000094 29 6 -0.000000329 -0.000000528 0.000000104 30 6 -0.000000243 -0.000000334 0.000000073 31 6 -0.000000530 -0.000000514 -0.000000374 32 1 0.000000175 0.000000303 -0.000000036 33 1 0.000001253 -0.000000680 0.000000858 34 1 -0.000000106 0.000000915 -0.000000427 35 1 0.000001480 0.000001579 0.000000104 36 1 0.000000346 -0.000000535 0.000000425 37 1 -0.000001553 0.000000185 -0.000000816 38 1 -0.000001504 0.000000010 -0.000000730 39 1 -0.000001459 -0.000000153 -0.000000652 40 1 0.000000087 -0.000000628 0.000000296 41 1 0.000000044 -0.000000482 0.000000216 42 1 0.000000610 -0.000000869 0.000000635 43 1 -0.000000167 -0.000001012 0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001994 RMS 0.000000650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000418 RMS 0.000000092 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 117 118 124 160 208 210 211 216 DE= -4.59D-11 DEPred=-1.38D-11 R= 3.34D+00 Trust test= 3.34D+00 RLast= 6.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00002 0.00077 0.00189 0.00323 0.00683 Eigenvalues --- 0.01042 0.01353 0.01468 0.01663 0.01796 Eigenvalues --- 0.01878 0.01905 0.01987 0.02010 0.02036 Eigenvalues --- 0.02116 0.02155 0.02169 0.02190 0.02197 Eigenvalues --- 0.02226 0.02233 0.02285 0.02311 0.02433 Eigenvalues --- 0.02462 0.02535 0.02637 0.02723 0.02790 Eigenvalues --- 0.02810 0.03301 0.03591 0.03982 0.05502 Eigenvalues --- 0.05570 0.05673 0.06190 0.06775 0.06998 Eigenvalues --- 0.07450 0.07809 0.09140 0.09751 0.12540 Eigenvalues --- 0.12961 0.14139 0.15098 0.15718 0.15827 Eigenvalues --- 0.15928 0.15933 0.16002 0.16013 0.16140 Eigenvalues --- 0.16446 0.17334 0.19211 0.20508 0.21159 Eigenvalues --- 0.21601 0.22113 0.22619 0.22861 0.23659 Eigenvalues --- 0.23948 0.24138 0.24376 0.24711 0.24829 Eigenvalues --- 0.24986 0.25522 0.25651 0.26775 0.27922 Eigenvalues --- 0.28771 0.29624 0.29997 0.31514 0.31864 Eigenvalues --- 0.32714 0.33405 0.34394 0.34868 0.35081 Eigenvalues --- 0.35198 0.35325 0.35393 0.35475 0.35484 Eigenvalues --- 0.35511 0.35550 0.35676 0.35747 0.35982 Eigenvalues --- 0.36012 0.36246 0.36723 0.40094 0.41397 Eigenvalues --- 0.42184 0.42782 0.43694 0.46128 0.46819 Eigenvalues --- 0.46911 0.47079 0.47905 0.49010 0.50129 Eigenvalues --- 0.50691 0.51034 0.51607 0.52828 0.53782 Eigenvalues --- 0.55791 0.56234 0.57520 0.59692 0.61267 Eigenvalues --- 0.64664 0.65693 1.37461 Eigenvalue 1 is 2.42D-05 Eigenvector: D88 D87 D86 D85 D75 1 -0.42672 -0.41728 -0.39779 -0.38835 -0.24228 D77 D79 D76 D78 D80 1 -0.23483 -0.23131 -0.21177 -0.20432 -0.20080 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-2.70292578D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21630 0.78370 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002115 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 -0.00000 -0.00000 -0.00000 3.29531 R2 3.24083 -0.00000 -0.00000 0.00000 0.00000 3.24083 R3 2.54101 -0.00000 -0.00000 -0.00000 -0.00000 2.54101 R4 2.55794 -0.00000 -0.00000 0.00000 0.00000 2.55794 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60610 0.00000 0.00000 -0.00000 0.00000 2.60610 R7 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R8 2.49689 0.00000 -0.00000 -0.00000 -0.00000 2.49689 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53144 -0.00000 0.00000 0.00000 0.00000 2.53144 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60338 0.00000 0.00000 -0.00000 0.00000 2.60338 R15 2.18740 0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05061 -0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06492 -0.00000 -0.00000 -0.00000 -0.00000 2.06492 R21 2.96306 0.00000 -0.00000 -0.00000 -0.00000 2.96306 R22 2.77293 0.00000 0.00000 -0.00000 0.00000 2.77293 R23 2.79377 0.00000 0.00000 -0.00000 0.00000 2.79377 R24 2.77556 -0.00000 -0.00000 -0.00000 -0.00000 2.77556 R25 2.98648 0.00000 0.00000 0.00000 0.00000 2.98648 R26 2.54024 0.00000 0.00000 0.00000 0.00000 2.54024 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73281 0.00000 0.00000 0.00000 0.00000 2.73281 R29 2.54925 0.00000 -0.00000 -0.00000 -0.00000 2.54925 R30 2.05726 0.00000 0.00000 -0.00000 -0.00000 2.05726 R31 2.51985 -0.00000 -0.00000 0.00000 -0.00000 2.51985 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.04989 0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 0.00000 -0.00000 -0.00000 -0.00000 2.04781 R41 2.64280 -0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 -0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 -0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70927 -0.00000 0.00000 0.00000 0.00000 2.70927 R45 2.61590 -0.00000 -0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 0.00000 0.00000 -0.00000 0.00000 1.55364 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 0.00000 0.00000 0.00000 0.00000 1.79678 A4 1.79616 0.00000 0.00000 -0.00000 0.00000 1.79616 A5 1.90786 -0.00000 -0.00000 -0.00000 -0.00000 1.90786 A6 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28028 0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 -0.00000 -0.00000 -0.00000 -0.00000 1.95486 A9 1.99789 -0.00000 -0.00000 0.00000 -0.00000 1.99789 A10 2.15941 0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12589 0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 0.00000 -0.00000 0.00000 0.00000 1.92604 A13 2.21201 0.00000 0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93105 -0.00000 0.00000 0.00000 0.00000 1.93105 A16 1.88965 0.00000 0.00000 -0.00000 0.00000 1.88965 A17 1.90190 0.00000 0.00000 0.00000 0.00000 1.90190 A18 1.96151 0.00000 0.00000 0.00000 0.00000 1.96151 A19 1.87389 -0.00000 -0.00000 -0.00000 -0.00000 1.87388 A20 1.90506 0.00000 0.00000 0.00000 0.00000 1.90506 A21 1.97114 -0.00000 -0.00000 -0.00000 -0.00000 1.97114 A22 2.00505 0.00000 -0.00000 0.00000 0.00000 2.00505 A23 2.00655 0.00000 -0.00000 -0.00000 -0.00000 2.00654 A24 2.12704 -0.00000 0.00000 0.00000 0.00000 2.12704 A25 2.10826 0.00000 0.00000 0.00000 0.00000 2.10826 A26 2.03172 -0.00000 0.00000 0.00000 0.00000 2.03172 A27 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A28 1.94692 0.00000 -0.00000 -0.00000 -0.00000 1.94692 A29 2.08076 -0.00000 -0.00000 -0.00000 -0.00000 2.08076 A30 2.10293 -0.00000 -0.00000 -0.00000 -0.00000 2.10293 A31 2.10028 -0.00000 -0.00000 -0.00000 -0.00000 2.10028 A32 2.08293 0.00000 -0.00000 -0.00000 -0.00000 2.08293 A33 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10750 0.00000 0.00000 0.00000 0.00000 2.10750 A35 2.07241 -0.00000 -0.00000 -0.00000 -0.00000 2.07241 A36 2.08696 -0.00000 -0.00000 0.00000 0.00000 2.08696 A37 2.03471 -0.00000 -0.00000 -0.00000 -0.00000 2.03471 A38 2.06157 -0.00000 -0.00000 -0.00000 -0.00000 2.06157 A39 2.17204 0.00000 0.00000 0.00000 0.00000 2.17204 A40 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 A41 2.05348 -0.00000 0.00000 0.00000 0.00000 2.05348 A42 2.11354 -0.00000 0.00000 0.00000 0.00000 2.11354 A43 2.10864 0.00000 -0.00000 -0.00000 -0.00000 2.10864 A44 2.18929 -0.00000 -0.00000 -0.00000 -0.00000 2.18929 A45 2.02630 0.00000 0.00000 0.00000 0.00000 2.02630 A46 2.14647 0.00000 0.00000 -0.00000 -0.00000 2.14647 A47 1.92983 -0.00000 -0.00000 0.00000 0.00000 1.92983 A48 1.94079 -0.00000 0.00000 0.00000 0.00000 1.94079 A49 1.98896 -0.00000 -0.00000 0.00000 0.00000 1.98896 A50 2.19489 -0.00000 -0.00000 -0.00000 -0.00000 2.19489 A51 2.09905 0.00000 0.00000 0.00000 0.00000 2.09905 A52 1.93382 -0.00000 -0.00000 -0.00000 -0.00000 1.93382 A53 2.10020 0.00000 0.00000 0.00000 0.00000 2.10020 A54 2.24914 -0.00000 -0.00000 -0.00000 -0.00000 2.24914 A55 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07771 0.00000 0.00000 0.00000 0.00000 2.07771 A57 2.21203 -0.00000 -0.00000 -0.00000 -0.00000 2.21203 A58 2.12019 -0.00000 -0.00000 -0.00000 -0.00000 2.12019 A59 2.08866 0.00000 0.00000 -0.00000 0.00000 2.08866 A60 2.07433 -0.00000 -0.00000 0.00000 0.00000 2.07433 A61 2.10874 -0.00000 0.00000 0.00000 0.00000 2.10874 A62 2.10157 -0.00000 -0.00000 -0.00000 -0.00000 2.10157 A63 2.07288 0.00000 -0.00000 0.00000 0.00000 2.07288 A64 2.09030 0.00000 -0.00000 0.00000 -0.00000 2.09030 A65 2.09876 -0.00000 0.00000 0.00000 0.00000 2.09876 A66 2.09412 0.00000 -0.00000 -0.00000 -0.00000 2.09412 A67 2.09399 0.00000 -0.00000 -0.00000 -0.00000 2.09399 A68 2.09391 -0.00000 -0.00000 -0.00000 -0.00000 2.09391 A69 2.09528 -0.00000 0.00000 0.00000 0.00000 2.09528 A70 2.09018 0.00000 0.00000 0.00000 0.00000 2.09018 A71 2.09368 0.00000 -0.00000 -0.00000 -0.00000 2.09368 A72 2.09932 -0.00000 -0.00000 0.00000 0.00000 2.09932 A73 2.10883 -0.00000 -0.00000 -0.00000 -0.00000 2.10883 A74 2.07645 -0.00000 0.00000 -0.00000 -0.00000 2.07645 A75 2.09791 0.00000 -0.00000 0.00000 0.00000 2.09791 A76 3.14156 -0.00000 -0.00000 -0.00000 -0.00000 3.14156 A77 3.14184 -0.00000 -0.00000 -0.00000 -0.00000 3.14184 D1 0.00921 -0.00000 -0.00000 -0.00000 -0.00000 0.00920 D2 3.12518 -0.00000 -0.00000 -0.00000 -0.00000 3.12518 D3 -0.00784 0.00000 0.00000 0.00000 0.00000 -0.00784 D4 3.14003 0.00000 -0.00000 0.00000 -0.00000 3.14003 D5 -0.81324 0.00000 0.00000 -0.00000 -0.00000 -0.81324 D6 1.73356 -0.00000 -0.00000 -0.00000 -0.00000 1.73356 D7 2.95455 -0.00000 -0.00000 -0.00000 -0.00000 2.95455 D8 -0.00820 -0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D9 3.13399 -0.00000 -0.00000 -0.00000 -0.00000 3.13399 D10 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D11 -3.13187 0.00000 -0.00000 -0.00000 -0.00000 -3.13187 D12 -0.00009 -0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D13 3.12650 -0.00000 -0.00000 -0.00000 -0.00000 3.12650 D14 0.00525 0.00000 0.00000 0.00000 0.00000 0.00525 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D17 3.13459 0.00000 0.00000 0.00000 0.00000 3.13459 D18 -3.12954 0.00000 0.00000 0.00000 0.00000 -3.12954 D19 0.01011 0.00000 0.00000 0.00000 0.00000 0.01011 D20 -0.87100 0.00000 0.00000 0.00000 0.00000 -0.87100 D21 -3.02768 0.00000 0.00000 0.00000 0.00000 -3.02767 D22 1.18541 0.00000 0.00000 0.00000 0.00000 1.18541 D23 2.25193 0.00000 -0.00000 0.00000 0.00000 2.25193 D24 0.09526 0.00000 -0.00000 0.00000 0.00000 0.09526 D25 -1.97484 -0.00000 -0.00000 0.00000 0.00000 -1.97484 D26 -0.00786 0.00000 0.00000 -0.00000 0.00000 -0.00786 D27 -3.12539 0.00000 0.00000 0.00000 0.00000 -3.12539 D28 0.00162 0.00000 -0.00000 0.00000 0.00000 0.00162 D29 -3.14060 -0.00000 0.00000 0.00000 0.00000 -3.14060 D30 1.14998 0.00000 0.00000 -0.00000 -0.00000 1.14998 D31 -1.34989 -0.00000 0.00000 -0.00000 -0.00000 -1.34989 D32 -2.65845 0.00000 0.00000 -0.00000 -0.00000 -2.65845 D33 -3.01855 0.00000 0.00000 -0.00000 0.00000 -3.01855 D34 0.76476 -0.00000 0.00000 -0.00000 -0.00000 0.76476 D35 -0.54380 0.00000 0.00000 -0.00000 -0.00000 -0.54380 D36 -0.92350 0.00000 0.00000 -0.00000 -0.00000 -0.92350 D37 2.85981 -0.00000 0.00000 -0.00000 -0.00000 2.85981 D38 1.55126 0.00000 0.00000 -0.00000 -0.00000 1.55126 D39 -0.03816 -0.00000 0.00000 0.00000 0.00000 -0.03816 D40 -2.56369 -0.00000 -0.00000 -0.00000 -0.00000 -2.56369 D41 2.45035 -0.00000 0.00000 0.00000 0.00000 2.45035 D42 -0.07518 -0.00000 -0.00000 -0.00000 -0.00000 -0.07518 D43 0.10051 0.00000 0.00000 -0.00000 -0.00000 0.10050 D44 2.67379 0.00000 0.00000 -0.00000 -0.00000 2.67379 D45 -2.36171 0.00000 0.00000 -0.00000 -0.00000 -2.36171 D46 0.21158 0.00000 0.00000 0.00000 0.00000 0.21158 D47 -2.85275 -0.00000 -0.00000 -0.00000 -0.00001 -2.85276 D48 0.30328 -0.00000 -0.00000 -0.00000 -0.00000 0.30328 D49 -0.25741 -0.00000 -0.00000 -0.00000 -0.00000 -0.25742 D50 2.89862 0.00000 -0.00000 0.00000 -0.00000 2.89862 D51 2.32168 -0.00000 -0.00000 -0.00000 -0.00001 2.32167 D52 -0.80547 -0.00000 -0.00000 -0.00000 -0.00000 -0.80548 D53 0.03071 0.00000 0.00000 0.00001 0.00001 0.03071 D54 3.04230 0.00000 0.00000 0.00000 0.00001 3.04230 D55 -2.52081 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-0.00000 -0.00000 2.76701 D74 -0.24008 -0.00000 -0.00000 -0.00000 -0.00000 -0.24009 D75 -0.09113 0.00000 0.00000 0.00001 0.00002 -0.09111 D76 3.02336 0.00000 0.00000 0.00001 0.00001 3.02337 D77 1.24785 0.00000 0.00000 0.00001 0.00001 1.24787 D78 -1.92084 0.00000 0.00000 0.00001 0.00001 -1.92083 D79 -2.68773 0.00000 0.00000 0.00001 0.00001 -2.68772 D80 0.42676 0.00000 0.00000 0.00001 0.00001 0.42677 D81 0.00534 -0.00000 -0.00000 -0.00000 -0.00000 0.00534 D82 -3.13557 -0.00000 -0.00000 -0.00000 -0.00000 -3.13558 D83 3.13997 0.00000 0.00000 -0.00000 0.00000 3.13998 D84 -0.00094 0.00000 0.00000 -0.00000 -0.00000 -0.00094 D85 3.14121 0.00000 0.00002 -0.00001 0.00001 3.14122 D86 -0.00040 0.00000 0.00002 -0.00001 0.00001 -0.00038 D87 -0.00109 0.00000 0.00002 -0.00001 0.00001 -0.00108 D88 3.14049 0.00000 0.00002 -0.00001 0.00002 3.14050 D89 -3.14150 -0.00000 0.00000 0.00000 0.00000 -3.14150 D90 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00025 D91 0.00010 -0.00000 0.00000 -0.00000 0.00000 0.00010 D92 -3.14133 0.00000 0.00000 -0.00000 0.00000 -3.14133 D93 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D94 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D95 0.00014 -0.00000 -0.00000 0.00000 -0.00000 0.00014 D96 -3.14151 0.00000 -0.00000 0.00000 -0.00000 -3.14151 D97 -0.00023 0.00000 -0.00000 0.00000 0.00000 -0.00023 D98 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14121 0.00000 -0.00000 0.00000 -0.00000 3.14121 D100 -0.00026 -0.00000 -0.00000 0.00000 -0.00000 -0.00026 D101 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14158 -0.00000 -0.00000 0.00000 -0.00000 3.14158 D104 0.00019 -0.00000 -0.00000 0.00000 -0.00000 0.00019 D105 0.00013 -0.00000 0.00000 -0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 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 0.000021 0.000004 NO Predicted change in Energy=-4.249284D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733033 5.276201 7.319080 2 9 0 -1.124213 7.878433 3.771837 3 9 0 3.834157 9.718470 3.960916 4 8 0 3.139141 5.677424 4.877605 5 1 0 3.376315 5.429708 3.957933 6 7 0 5.318595 7.406522 0.969532 7 7 0 4.495074 6.001974 2.519028 8 7 0 4.997050 7.113094 3.110116 9 7 0 2.016975 7.547539 8.471805 10 7 0 -0.448181 9.374193 15.437696 11 6 0 4.708232 6.228167 1.237123 12 6 0 5.478253 7.936421 2.169344 13 6 0 4.934066 7.260082 4.554949 14 6 0 3.530435 6.987300 5.059256 15 6 0 2.380821 8.044517 4.920504 16 6 0 1.044596 7.520277 4.566468 17 6 0 0.090864 8.347842 4.105481 18 6 0 0.283474 9.778373 4.193828 19 6 0 1.558945 10.217537 4.182606 20 6 0 2.589608 9.395876 4.384317 21 6 0 3.039602 7.615147 6.291359 22 6 0 2.290505 6.927904 7.363245 23 6 0 1.090042 5.482121 8.895560 24 6 0 1.333215 6.743664 9.357346 25 6 0 0.942608 7.293539 10.668627 26 6 0 0.246649 6.522428 11.606418 27 6 0 -0.113180 7.052119 12.832586 28 6 0 0.221080 8.374182 13.142828 29 6 0 0.916057 9.154779 12.215157 30 6 0 1.270758 8.614331 10.991096 31 6 0 -0.149314 8.927536 14.412495 32 1 0 4.413370 5.519019 0.476967 33 1 0 5.925090 8.892309 2.399074 34 1 0 0.837687 6.466694 4.694733 35 1 0 -0.579319 10.398604 4.430629 36 1 0 3.646661 8.420307 6.691225 37 1 0 0.580468 4.667272 9.387239 38 1 0 -0.020234 5.496175 11.383079 39 1 0 -0.652116 6.446663 13.551899 40 1 0 1.174949 10.179355 12.455887 41 1 0 1.809026 9.212609 10.267098 42 1 0 5.278743 8.256697 4.810826 43 1 0 5.595412 6.522599 5.016203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245798 0.000000 3 F 5.951953 5.292157 0.000000 4 O 2.845860 4.923754 4.201597 0.000000 5 H 3.744496 5.126952 4.313132 0.981535 0.000000 6 N 7.596794 7.041690 4.061654 4.797169 4.075633 7 N 5.585348 6.055330 4.040816 2.739849 1.910381 8 N 5.634124 6.204311 2.977274 2.938875 2.485832 9 N 2.562884 5.662707 5.325712 4.204148 5.167984 10 N 9.352174 11.780771 12.254527 11.749490 12.726771 11 C 6.837269 6.570051 4.512789 4.002308 3.132785 12 C 6.900958 6.794403 3.014710 4.231925 3.728378 13 C 4.671490 6.139900 2.757960 2.414678 2.476547 14 C 3.356385 4.910938 2.959372 1.379088 1.913834 15 C 3.719727 3.692192 2.415598 2.485965 2.958847 16 C 3.617554 2.337402 3.602832 2.807140 3.190253 17 C 4.739084 1.344647 3.988955 4.125446 4.396756 18 C 5.669036 2.401964 3.558818 5.043825 5.341554 19 C 5.855303 3.583222 2.339830 4.857229 5.126072 20 C 5.130134 4.058354 1.353602 3.791070 4.065858 21 C 2.869495 4.873876 3.238247 2.400704 3.214716 22 C 1.743802 5.045990 4.663257 2.909002 3.875530 23 C 1.714972 6.074353 7.058862 4.514522 5.441503 24 C 2.543193 6.206815 6.650236 4.946344 5.920675 25 C 3.989221 7.223541 7.696410 6.400978 7.377683 26 C 4.705708 8.068375 9.029873 7.372752 8.335957 27 C 6.079567 9.154352 10.069629 8.703396 9.673069 28 C 6.767535 9.480034 9.958361 9.170687 10.148288 29 C 6.299396 8.779602 8.773002 8.418657 9.386735 30 C 4.984026 7.641671 7.563966 7.034988 8.002536 31 C 8.197073 10.736603 11.212900 10.596759 11.574227 32 H 7.352393 6.862057 5.487146 4.584143 3.633260 33 H 7.406486 7.252937 2.737498 4.923425 4.573390 34 H 3.017634 2.587237 4.482340 2.439894 2.839516 35 H 6.318951 2.661236 4.490210 6.026299 6.368706 36 H 3.733842 5.619404 3.029022 3.327192 4.060500 37 H 2.444684 6.689561 8.096053 5.282425 6.154302 38 H 4.431526 8.051393 9.368704 7.234342 8.165401 39 H 6.775467 9.895577 11.082343 9.497829 10.454982 40 H 7.123143 9.273247 8.913380 9.030825 9.981001 41 H 4.918526 7.250678 6.642664 6.581290 7.521456 42 H 5.267518 6.497725 2.223950 3.351866 3.512623 43 H 4.666339 6.967072 3.798584 2.601307 2.690490 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197846 6.630633 6.149576 0.000000 10 N 15.698892 14.237261 13.665004 7.611656 0.000000 11 C 1.353761 1.319045 2.091558 7.830978 15.431861 12 C 1.321300 2.197955 1.339581 7.200881 14.602704 13 C 3.608950 2.433212 1.453655 4.892220 12.323645 14 C 4.483203 2.890355 2.442525 3.774906 11.368318 15 C 4.964648 3.795937 3.315072 3.604318 10.971902 16 C 5.587304 4.289878 4.231862 4.024664 11.128746 17 C 6.168422 5.236124 5.156163 4.838923 11.391359 18 C 6.432279 5.899468 5.522313 5.126669 11.274894 19 C 5.688640 5.399937 4.754825 5.073057 11.463718 20 C 4.802672 4.316095 3.553936 4.522368 11.463238 21 C 5.793028 4.353298 3.768814 2.409291 9.945570 22 C 7.090697 5.402214 5.044679 1.299104 8.870258 23 C 9.187268 7.247389 7.169110 2.303199 7.766203 24 C 9.310105 7.570339 7.251761 1.377652 6.860300 25 C 10.641168 8.983547 8.579169 2.458619 5.385856 26 C 11.817344 10.044932 9.752043 3.743088 4.826390 27 C 13.052273 11.344968 10.983833 4.878465 3.505831 28 C 13.232920 11.694423 11.182823 5.072183 2.591206 29 C 12.202575 10.805761 10.184535 4.219944 3.506286 30 C 10.875456 9.433799 8.845835 2.835792 4.827462 31 C 14.591942 13.099000 12.550738 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589239 16.196310 33 H 2.149183 3.226976 2.128954 7.345735 14.520897 34 H 5.902452 4.280904 4.497682 4.101856 11.203493 35 H 7.464391 6.980977 6.605620 5.585734 11.055412 36 H 6.046561 4.896465 4.044341 2.566722 9.704554 37 H 10.040474 8.017349 8.055464 3.346268 7.734420 38 H 11.857255 9.960685 9.809663 4.102906 5.626907 39 H 13.960182 12.182593 11.890670 5.843230 3.488302 40 H 12.521771 11.278958 10.552433 4.848543 3.489129 41 H 10.100681 8.806567 8.111341 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954271 12.123400 43 H 4.151324 2.778070 2.083239 5.079065 12.379989 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070895 3.611982 1.516217 0.000000 15 C 4.720515 4.144231 2.695928 1.567984 0.000000 16 C 5.116280 5.057341 3.898181 2.589653 1.478400 17 C 5.834431 5.739499 4.984160 3.819871 2.449525 18 C 6.397230 5.871716 5.300962 4.368273 2.816589 19 C 5.874432 4.961622 4.502957 3.884549 2.437619 20 C 4.942447 3.921783 3.176038 2.672440 1.468761 21 C 5.500303 4.800129 2.594260 1.467374 1.580378 22 C 6.623021 6.177011 3.871084 2.617121 2.687372 23 C 8.502913 8.397735 6.064534 4.789395 4.902352 24 C 8.808773 8.382802 6.024602 4.833291 4.740808 25 C 10.211180 9.655215 7.301364 6.185117 5.972716 26 C 11.292236 10.882437 8.499367 7.339257 7.181428 27 C 12.584899 12.072732 9.697279 8.585150 8.354995 28 C 12.902935 12.175667 9.859266 8.844174 8.507631 29 C 11.977599 11.100288 8.855115 7.920850 7.522645 30 C 10.613670 9.797239 7.528467 6.552870 6.197501 31 C 14.299397 13.510979 11.215720 10.236608 9.863022 32 H 1.080589 3.137188 4.464567 4.892116 5.500401 33 H 3.150956 1.079889 2.879946 4.054627 4.431501 34 H 5.195487 5.483844 4.174845 2.766731 2.218504 35 H 7.453135 6.918810 6.345328 5.377941 3.813677 36 H 5.973244 4.902681 2.750857 2.174935 2.208852 37 H 9.268183 9.315237 7.001964 5.728549 5.882072 38 H 11.217604 11.003685 8.618575 7.404151 7.350102 39 H 13.432601 13.013968 10.621309 9.482142 9.287240 40 H 12.407926 11.373748 9.223770 8.393311 7.924245 41 H 9.942471 8.981398 6.797565 5.919195 5.502496 42 H 4.148706 2.668296 1.085134 2.174779 2.907748 43 H 3.892970 3.180758 1.092710 2.117057 3.557947 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411880 1.446141 0.000000 19 C 2.772565 2.378438 1.349006 0.000000 20 C 2.436824 2.723940 2.345387 1.333446 0.000000 21 C 2.638996 3.742988 4.083555 3.662187 2.647697 22 C 3.118519 4.179435 4.711534 4.633933 3.879996 23 C 4.785100 5.670588 6.419861 6.697460 6.157718 24 C 4.861989 5.630178 6.080569 6.236720 5.774406 25 C 6.107221 6.701634 6.966482 7.141295 6.828249 26 C 7.154951 7.721429 8.096235 8.395769 8.118184 27 C 8.359924 8.825129 9.067411 9.361519 9.174503 28 C 8.658018 9.038324 9.058711 9.245184 9.130460 29 C 7.822440 8.191394 8.070362 8.128016 8.011302 30 C 6.521039 6.991056 6.966532 7.000633 6.782309 31 C 10.017487 10.326097 10.263156 10.451453 10.406026 32 H 5.663718 6.312877 7.000942 6.629900 5.798579 33 H 5.513555 6.102988 5.986158 4.899024 3.914104 34 H 1.081342 2.108004 3.394890 3.853740 3.427199 35 H 3.307615 2.181855 1.088656 2.160202 3.324110 36 H 3.477843 4.397160 4.403676 3.725824 2.718625 37 H 5.620932 6.456259 7.292672 7.671444 7.171162 38 H 7.190065 7.817147 8.373457 8.753964 8.426246 39 H 9.207032 9.664436 9.977430 10.338856 10.161260 40 H 8.326500 8.617364 8.319683 8.282275 8.231970 41 H 5.995458 6.454876 6.287448 6.171990 5.937172 42 H 4.304651 5.236402 5.258221 4.251641 2.951455 43 H 4.680550 5.870347 6.284349 5.535388 4.205932 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219635 1.365237 0.000000 25 C 4.864288 3.588322 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447338 6.306966 5.211372 4.269111 2.794650 29 C 6.478526 5.512633 4.953627 3.762258 2.420057 30 C 5.120031 4.128586 3.772886 2.484439 1.398628 31 C 8.822948 7.722898 6.621440 5.702782 4.228332 32 H 6.331520 7.342503 9.050888 9.478831 10.911693 33 H 5.010695 6.458490 8.787002 8.609270 9.786046 34 H 2.952387 3.073167 4.322038 4.697044 6.031757 35 H 4.930166 5.374187 6.847932 6.425645 7.132342 36 H 1.084756 2.125568 4.475302 3.907859 4.939760 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228584 6.869501 5.064282 4.650165 3.402000 40 H 6.932063 6.144216 5.894671 4.629253 3.402384 41 H 4.457882 3.726132 4.039134 2.673899 2.143534 42 H 2.759948 4.148506 6.475225 6.207036 7.351433 43 H 3.058079 4.073732 6.035757 6.087751 7.361578 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433683 2.452539 3.717616 32 H 11.926151 13.247693 13.643727 12.776348 11.401925 33 H 11.074124 12.194473 12.175075 11.023375 9.775629 34 H 6.937134 8.214105 8.682686 7.986785 6.666640 35 H 8.197495 9.055890 8.980052 8.023848 7.046002 36 H 6.270658 7.329711 7.304787 6.205600 4.916447 37 H 2.911666 4.247242 5.289120 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867033 40 H 3.867358 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631902 9.740250 9.747616 8.640816 7.374794 43 H 8.487650 9.693517 9.917351 8.980517 7.666637 31 32 33 34 35 31 C 0.000000 32 H 15.054402 0.000000 33 H 13.461869 4.166398 0.000000 34 H 10.072974 5.610093 6.085666 0.000000 35 H 10.098841 8.023013 6.978788 4.187789 0.000000 36 H 8.618858 6.900893 4.882273 3.961430 5.184869 37 H 6.628396 9.737020 9.759629 5.032265 7.665589 38 H 4.579111 11.772878 11.295705 6.812629 8.525430 39 H 2.673605 14.052528 13.176735 8.981610 9.940860 40 H 2.673769 13.255211 11.196420 8.610059 8.217681 41 H 4.593547 10.782944 8.885403 6.287671 6.416786 42 H 11.050153 5.198661 2.576493 4.789631 6.248936 43 H 11.272795 4.796776 3.545924 4.768901 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545746 0.000000 38 H 6.634016 2.243057 0.000000 39 H 8.333283 4.693601 2.450813 0.000000 40 H 6.514210 6.336645 4.950915 4.297953 0.000000 41 H 4.097745 4.789948 4.289929 4.949505 2.475368 42 H 2.495268 7.476718 8.882238 10.717167 8.887333 43 H 3.194468 6.906363 8.551383 10.578066 9.394746 41 42 43 41 H 0.000000 42 H 6.536330 0.000000 43 H 7.010334 1.774698 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): 0.3202123 0.0637648 0.0616383 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 2859.4100182372 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000000 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3004. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3426 1148. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3004. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3270 2668. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000001024 0.000000099 -0.000000466 2 9 0.000000490 0.000001832 -0.000000513 3 9 0.000001238 -0.000000147 0.000000711 4 8 -0.000000464 -0.000000011 -0.000000397 5 1 -0.000000404 0.000000075 -0.000000106 6 7 0.000000858 -0.000000132 0.000000364 7 7 0.000000049 -0.000000013 -0.000000017 8 7 0.000000438 -0.000000332 0.000000292 9 7 -0.000000235 -0.000000234 -0.000000029 10 7 -0.000000624 -0.000000564 -0.000000085 11 6 0.000000322 -0.000000181 0.000000165 12 6 0.000000886 -0.000000370 0.000000891 13 6 0.000000203 -0.000000667 0.000000420 14 6 0.000000160 -0.000000138 0.000000102 15 6 0.000000420 0.000000257 0.000000166 16 6 0.000000324 0.000000978 -0.000000194 17 6 0.000000917 0.000001404 -0.000000155 18 6 0.000001257 0.000001197 0.000000156 19 6 0.000001600 0.000000811 0.000000359 20 6 0.000001241 0.000000312 0.000000336 21 6 0.000000130 -0.000000238 0.000000173 22 6 -0.000000321 -0.000000167 -0.000000138 23 6 -0.000001174 0.000000097 -0.000000614 24 6 -0.000000743 -0.000000149 -0.000000254 25 6 -0.000000711 -0.000000167 -0.000000240 26 6 -0.000001157 -0.000000116 -0.000000569 27 6 -0.000001176 -0.000000101 -0.000000372 28 6 -0.000000688 -0.000000435 -0.000000158 29 6 -0.000000241 -0.000000469 0.000000204 30 6 -0.000000273 -0.000000540 0.000000005 31 6 -0.000000663 -0.000000546 -0.000000180 32 1 0.000000203 0.000000314 -0.000000059 33 1 0.000001235 -0.000000643 0.000000869 34 1 -0.000000106 0.000000919 -0.000000432 35 1 0.000001526 0.000001602 0.000000088 36 1 0.000000381 -0.000000530 0.000000384 37 1 -0.000001584 0.000000151 -0.000000822 38 1 -0.000001566 0.000000014 -0.000000749 39 1 -0.000001516 -0.000000128 -0.000000688 40 1 0.000000162 -0.000000684 0.000000328 41 1 0.000000130 -0.000000477 0.000000246 42 1 0.000000590 -0.000000852 0.000000626 43 1 -0.000000088 -0.000001030 0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001832 RMS 0.000000655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000042 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 118 124 160 208 210 211 217 DE= 2.77D-11 DEPred=-4.25D-11 R=-6.53D-01 Trust test=-6.53D-01 RLast= 4.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00021 0.00159 0.00235 0.00337 0.00655 Eigenvalues --- 0.00810 0.01265 0.01449 0.01626 0.01750 Eigenvalues --- 0.01877 0.01890 0.01937 0.02003 0.02035 Eigenvalues --- 0.02105 0.02116 0.02160 0.02170 0.02191 Eigenvalues --- 0.02224 0.02233 0.02244 0.02303 0.02398 Eigenvalues --- 0.02438 0.02522 0.02540 0.02683 0.02796 Eigenvalues --- 0.02825 0.03162 0.03641 0.03845 0.05348 Eigenvalues --- 0.05552 0.05652 0.06169 0.06688 0.06802 Eigenvalues --- 0.07007 0.07741 0.08636 0.09631 0.12083 Eigenvalues --- 0.12531 0.13027 0.15128 0.15728 0.15843 Eigenvalues --- 0.15903 0.15931 0.16002 0.16011 0.16087 Eigenvalues --- 0.16403 0.17342 0.18739 0.20274 0.20989 Eigenvalues --- 0.21922 0.22166 0.22383 0.22761 0.23614 Eigenvalues --- 0.23819 0.24136 0.24334 0.24408 0.24979 Eigenvalues --- 0.25044 0.25436 0.25822 0.25950 0.28135 Eigenvalues --- 0.28639 0.29577 0.29984 0.31508 0.31613 Eigenvalues --- 0.32863 0.33665 0.34379 0.34855 0.34950 Eigenvalues --- 0.35021 0.35300 0.35374 0.35391 0.35454 Eigenvalues --- 0.35481 0.35543 0.35599 0.35733 0.35848 Eigenvalues --- 0.35988 0.36069 0.36298 0.39757 0.41193 Eigenvalues --- 0.42529 0.42771 0.43756 0.46111 0.46419 Eigenvalues --- 0.46820 0.46992 0.48311 0.48511 0.49296 Eigenvalues --- 0.50688 0.50973 0.51486 0.52921 0.53951 Eigenvalues --- 0.54630 0.56181 0.56975 0.59883 0.61038 Eigenvalues --- 0.64642 0.65930 1.31631 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-2.09968789D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 1.00284 -0.00284 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003545 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 -0.00000 -0.00000 -0.00000 3.29531 R2 3.24083 -0.00000 0.00000 -0.00000 -0.00000 3.24083 R3 2.54101 0.00000 -0.00000 0.00000 0.00000 2.54102 R4 2.55794 -0.00000 0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60610 0.00000 0.00000 0.00000 0.00000 2.60610 R7 2.55824 0.00000 -0.00000 0.00000 0.00000 2.55824 R8 2.49689 0.00000 -0.00000 0.00000 0.00000 2.49690 R9 2.56053 0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53144 -0.00000 0.00000 -0.00000 -0.00000 2.53144 R12 2.74701 -0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 0.00000 -0.00000 0.00000 0.00000 2.45495 R14 2.60338 0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R20 2.06492 0.00000 -0.00000 0.00000 0.00000 2.06492 R21 2.96306 -0.00000 -0.00000 -0.00000 -0.00000 2.96306 R22 2.77293 -0.00000 0.00000 -0.00000 -0.00000 2.77293 R23 2.79377 -0.00000 0.00000 -0.00000 -0.00000 2.79377 R24 2.77556 -0.00000 -0.00000 0.00000 0.00000 2.77556 R25 2.98648 0.00000 0.00000 0.00000 0.00000 2.98648 R26 2.54024 -0.00000 0.00000 0.00000 0.00000 2.54024 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73281 0.00000 0.00000 -0.00000 -0.00000 2.73281 R29 2.54925 0.00000 -0.00000 0.00000 0.00000 2.54925 R30 2.05726 0.00000 -0.00000 0.00000 0.00000 2.05726 R31 2.51985 -0.00000 -0.00000 -0.00000 -0.00000 2.51985 R32 2.79168 0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 -0.00000 0.00000 0.00000 2.04781 R41 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R44 2.70927 -0.00000 0.00000 0.00000 0.00000 2.70927 R45 2.61590 0.00000 -0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 -0.00000 0.00000 0.00000 2.04566 A1 1.55364 0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 0.00000 0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 0.00000 0.00000 -0.00000 -0.00000 1.79616 A5 1.90786 0.00000 -0.00000 0.00000 0.00000 1.90786 A6 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28028 -0.00000 0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 0.00000 -0.00000 0.00000 0.00000 1.95486 A9 1.99789 -0.00000 -0.00000 0.00000 0.00000 1.99789 A10 2.15941 0.00000 0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 0.00000 -0.00000 0.00000 0.00000 2.12589 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 0.00000 -0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93105 -0.00000 0.00000 0.00000 0.00000 1.93105 A16 1.88965 0.00000 0.00000 -0.00000 -0.00000 1.88965 A17 1.90190 0.00000 0.00000 -0.00000 -0.00000 1.90190 A18 1.96151 -0.00000 0.00000 -0.00000 -0.00000 1.96151 A19 1.87388 0.00000 -0.00000 0.00000 0.00000 1.87389 A20 1.90506 -0.00000 0.00000 -0.00000 -0.00000 1.90506 A21 1.97114 0.00000 -0.00000 0.00000 0.00000 1.97114 A22 2.00505 -0.00000 0.00000 -0.00000 -0.00000 2.00504 A23 2.00654 0.00000 -0.00000 -0.00000 -0.00000 2.00654 A24 2.12704 -0.00000 0.00000 0.00000 0.00000 2.12704 A25 2.10826 -0.00000 0.00000 -0.00000 -0.00000 2.10826 A26 2.03172 0.00000 0.00000 -0.00000 -0.00000 2.03172 A27 2.15129 -0.00000 0.00000 -0.00000 -0.00000 2.15129 A28 1.94692 0.00000 -0.00000 0.00000 0.00000 1.94692 A29 2.08076 0.00000 -0.00000 0.00000 0.00000 2.08076 A30 2.10293 -0.00000 -0.00000 -0.00000 -0.00000 2.10293 A31 2.10028 0.00000 -0.00000 0.00000 0.00000 2.10028 A32 2.08293 -0.00000 -0.00000 0.00000 0.00000 2.08293 A33 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A34 2.10750 -0.00000 0.00000 -0.00000 -0.00000 2.10750 A35 2.07241 0.00000 -0.00000 0.00000 0.00000 2.07241 A36 2.08696 -0.00000 0.00000 -0.00000 -0.00000 2.08696 A37 2.03471 0.00000 -0.00000 0.00000 0.00000 2.03471 A38 2.06157 0.00000 -0.00000 0.00000 0.00000 2.06157 A39 2.17204 -0.00000 0.00000 -0.00000 -0.00000 2.17204 A40 2.12815 -0.00000 0.00000 0.00000 0.00000 2.12815 A41 2.05348 -0.00000 0.00000 -0.00000 -0.00000 2.05348 A42 2.11354 0.00000 0.00000 0.00000 0.00000 2.11355 A43 2.10864 0.00000 -0.00000 -0.00000 -0.00000 2.10864 A44 2.18929 0.00000 -0.00000 0.00000 0.00000 2.18929 A45 2.02630 -0.00000 0.00000 -0.00000 -0.00000 2.02630 A46 2.14647 -0.00000 -0.00000 -0.00000 -0.00000 2.14647 A47 1.92983 0.00000 0.00000 -0.00000 -0.00000 1.92983 A48 1.94079 -0.00000 0.00000 0.00000 0.00000 1.94079 A49 1.98896 -0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19489 0.00000 -0.00000 0.00000 0.00000 2.19489 A51 2.09905 -0.00000 0.00000 -0.00000 -0.00000 2.09905 A52 1.93382 0.00000 -0.00000 -0.00000 -0.00000 1.93382 A53 2.10020 -0.00000 0.00000 -0.00000 -0.00000 2.10020 A54 2.24914 0.00000 -0.00000 0.00000 0.00000 2.24914 A55 1.99344 -0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07771 -0.00000 0.00000 -0.00000 -0.00000 2.07771 A57 2.21203 0.00000 -0.00000 -0.00000 -0.00000 2.21203 A58 2.12019 0.00000 -0.00000 -0.00000 -0.00000 2.12019 A59 2.08866 -0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07433 -0.00000 0.00000 0.00000 0.00000 2.07433 A61 2.10874 -0.00000 0.00000 -0.00000 -0.00000 2.10874 A62 2.10157 0.00000 -0.00000 0.00000 0.00000 2.10157 A63 2.07288 -0.00000 0.00000 -0.00000 -0.00000 2.07288 A64 2.09030 0.00000 -0.00000 0.00000 0.00000 2.09030 A65 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A66 2.09412 0.00000 -0.00000 0.00000 0.00000 2.09412 A67 2.09399 0.00000 -0.00000 0.00000 0.00000 2.09399 A68 2.09391 0.00000 -0.00000 0.00000 0.00000 2.09391 A69 2.09528 -0.00000 0.00000 -0.00000 -0.00000 2.09528 A70 2.09018 -0.00000 0.00000 -0.00000 -0.00000 2.09018 A71 2.09368 0.00000 -0.00000 0.00000 0.00000 2.09369 A72 2.09932 -0.00000 0.00000 -0.00000 -0.00000 2.09932 A73 2.10883 0.00000 -0.00000 0.00000 0.00000 2.10883 A74 2.07645 0.00000 -0.00000 0.00000 0.00000 2.07645 A75 2.09791 -0.00000 0.00000 -0.00000 -0.00000 2.09791 A76 3.14156 0.00000 -0.00000 0.00000 0.00000 3.14156 A77 3.14184 0.00000 -0.00000 0.00000 0.00000 3.14184 D1 0.00920 0.00000 -0.00000 0.00000 0.00000 0.00921 D2 3.12518 0.00000 -0.00000 0.00001 0.00001 3.12519 D3 -0.00784 -0.00000 0.00000 -0.00000 -0.00000 -0.00784 D4 3.14003 0.00000 -0.00000 0.00000 0.00000 3.14003 D5 -0.81324 0.00000 -0.00000 0.00000 0.00000 -0.81324 D6 1.73356 -0.00000 -0.00000 0.00000 0.00000 1.73356 D7 2.95455 0.00000 -0.00000 0.00000 0.00000 2.95455 D8 -0.00820 0.00000 -0.00000 0.00000 0.00000 -0.00820 D9 3.13399 0.00000 -0.00000 0.00000 0.00000 3.13399 D10 0.00769 -0.00000 0.00000 -0.00000 -0.00000 0.00769 D11 -3.13187 -0.00000 -0.00000 0.00000 0.00000 -3.13187 D12 -0.00009 0.00000 -0.00000 0.00000 0.00000 -0.00009 D13 3.12650 0.00000 -0.00000 0.00001 0.00001 3.12651 D14 0.00525 -0.00000 0.00000 -0.00000 -0.00000 0.00525 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00506 -0.00000 0.00000 0.00000 0.00000 -0.00506 D17 3.13459 -0.00000 0.00000 -0.00000 -0.00000 3.13459 D18 -3.12954 -0.00000 0.00000 -0.00001 -0.00001 -3.12954 D19 0.01011 -0.00000 0.00000 -0.00001 -0.00001 0.01011 D20 -0.87100 -0.00000 0.00000 -0.00001 -0.00001 -0.87101 D21 -3.02767 0.00000 0.00000 -0.00001 -0.00001 -3.02768 D22 1.18541 -0.00000 0.00000 -0.00001 -0.00001 1.18541 D23 2.25193 -0.00000 0.00000 -0.00000 -0.00000 2.25193 D24 0.09526 -0.00000 0.00000 0.00000 0.00000 0.09526 D25 -1.97484 -0.00000 0.00000 0.00000 0.00000 -1.97484 D26 -0.00786 -0.00000 0.00000 -0.00000 -0.00000 -0.00786 D27 -3.12539 -0.00000 0.00000 -0.00001 -0.00001 -3.12539 D28 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D29 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D30 1.14998 0.00000 -0.00000 0.00000 0.00000 1.14998 D31 -1.34989 0.00000 -0.00000 0.00000 0.00000 -1.34989 D32 -2.65845 0.00000 -0.00000 -0.00000 -0.00000 -2.65845 D33 -3.01855 -0.00000 0.00000 -0.00000 -0.00000 -3.01855 D34 0.76476 0.00000 -0.00000 -0.00000 -0.00000 0.76476 D35 -0.54380 -0.00000 -0.00000 -0.00000 -0.00000 -0.54380 D36 -0.92350 -0.00000 -0.00000 -0.00000 -0.00000 -0.92350 D37 2.85981 0.00000 -0.00000 -0.00000 -0.00000 2.85981 D38 1.55126 0.00000 -0.00000 -0.00000 -0.00000 1.55125 D39 -0.03816 0.00000 0.00000 -0.00000 -0.00000 -0.03816 D40 -2.56369 0.00000 -0.00000 -0.00000 -0.00000 -2.56369 D41 2.45035 0.00000 0.00000 -0.00000 -0.00000 2.45035 D42 -0.07518 0.00000 -0.00000 0.00000 0.00000 -0.07518 D43 0.10050 -0.00000 -0.00000 -0.00000 -0.00000 0.10050 D44 2.67379 0.00000 -0.00000 0.00000 0.00000 2.67379 D45 -2.36171 -0.00000 -0.00000 0.00000 0.00000 -2.36171 D46 0.21158 -0.00000 0.00000 0.00000 0.00000 0.21158 D47 -2.85276 0.00000 -0.00000 0.00001 0.00001 -2.85275 D48 0.30328 0.00000 -0.00000 0.00000 0.00000 0.30328 D49 -0.25742 -0.00000 -0.00000 0.00000 0.00000 -0.25741 D50 2.89862 -0.00000 -0.00000 -0.00000 -0.00000 2.89862 D51 2.32167 0.00000 -0.00000 0.00001 0.00001 2.32168 D52 -0.80548 0.00000 -0.00000 0.00000 0.00000 -0.80547 D53 0.03071 0.00000 0.00000 -0.00001 -0.00001 0.03071 D54 3.04230 -0.00000 0.00000 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-0.00000 -0.00000 2.69608 D73 2.76701 -0.00000 -0.00000 0.00001 0.00001 2.76701 D74 -0.24009 0.00000 -0.00000 0.00001 0.00001 -0.24008 D75 -0.09111 -0.00000 0.00000 -0.00003 -0.00003 -0.09115 D76 3.02337 -0.00000 0.00000 -0.00003 -0.00003 3.02335 D77 1.24787 -0.00000 0.00000 -0.00003 -0.00003 1.24784 D78 -1.92083 -0.00000 0.00000 -0.00003 -0.00003 -1.92085 D79 -2.68772 -0.00000 0.00000 -0.00003 -0.00003 -2.68775 D80 0.42677 -0.00000 0.00000 -0.00003 -0.00003 0.42674 D81 0.00534 0.00000 -0.00000 0.00000 0.00000 0.00534 D82 -3.13558 0.00000 -0.00000 0.00001 0.00001 -3.13557 D83 3.13998 0.00000 0.00000 -0.00000 -0.00000 3.13998 D84 -0.00094 0.00000 -0.00000 0.00000 0.00000 -0.00094 D85 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D86 -0.00038 -0.00000 0.00000 -0.00001 -0.00001 -0.00039 D87 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D88 3.14050 -0.00000 0.00000 -0.00001 -0.00001 3.14050 D89 -3.14150 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D90 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D91 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D92 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D93 -3.14144 0.00000 -0.00000 0.00000 0.00000 -3.14143 D94 0.00009 0.00000 -0.00000 0.00000 0.00000 0.00009 D95 0.00014 0.00000 -0.00000 0.00000 0.00000 0.00014 D96 -3.14151 -0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D98 3.14149 0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 D100 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D101 0.00011 0.00000 -0.00000 0.00000 0.00000 0.00012 D102 -3.14127 0.00000 -0.00000 0.00000 0.00000 -3.14127 D103 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D104 0.00019 0.00000 -0.00000 0.00000 0.00000 0.00019 D105 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14158 D107 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 -0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00005 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 0.000035 0.000004 NO Predicted change in Energy=-8.744296D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732977 5.276223 7.319062 2 9 0 -1.124213 7.878392 3.771784 3 9 0 3.834140 9.718476 3.960919 4 8 0 3.139142 5.677428 4.877610 5 1 0 3.376326 5.429709 3.957942 6 7 0 5.318627 7.406523 0.969550 7 7 0 4.495102 6.001974 2.519044 8 7 0 4.997057 7.113104 3.110132 9 7 0 2.016963 7.547546 8.471806 10 7 0 -0.448101 9.374173 15.437735 11 6 0 4.708275 6.228162 1.237141 12 6 0 5.478263 7.936431 2.169362 13 6 0 4.934059 7.260097 4.554963 14 6 0 3.530427 6.987308 5.059259 15 6 0 2.380805 8.044516 4.920493 16 6 0 1.044589 7.520263 4.566446 17 6 0 0.090855 8.347816 4.105441 18 6 0 0.283452 9.778349 4.193781 19 6 0 1.558920 10.217523 4.182569 20 6 0 2.589588 9.395874 4.384301 21 6 0 3.039580 7.615156 6.291355 22 6 0 2.290478 6.927915 7.363240 23 6 0 1.089991 5.482142 8.895544 24 6 0 1.333191 6.743676 9.357341 25 6 0 0.942601 7.293544 10.668629 26 6 0 0.246628 6.522438 11.606415 27 6 0 -0.113182 7.052122 12.832591 28 6 0 0.221114 8.374172 13.142850 29 6 0 0.916106 9.154765 12.215185 30 6 0 1.270785 8.614324 10.991115 31 6 0 -0.149255 8.927519 14.412527 32 1 0 4.413432 5.519006 0.476984 33 1 0 5.925085 8.892326 2.399090 34 1 0 0.837687 6.466678 4.694713 35 1 0 -0.579347 10.398576 4.430568 36 1 0 3.646632 8.420322 6.691221 37 1 0 0.580403 4.667297 9.387216 38 1 0 -0.020282 5.496195 11.383064 39 1 0 -0.652129 6.446671 13.551899 40 1 0 1.175027 10.179330 12.455927 41 1 0 1.809066 9.212599 10.267122 42 1 0 5.278727 8.256716 4.810838 43 1 0 5.595408 6.522622 5.016226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245760 0.000000 3 F 5.951943 5.292160 0.000000 4 O 2.845866 4.923748 4.201597 0.000000 5 H 3.744500 5.126944 4.313134 0.981535 0.000000 6 N 7.596800 7.041688 4.061664 4.797172 4.075636 7 N 5.585357 6.055329 4.040824 2.739852 1.910385 8 N 5.634132 6.204305 2.977277 2.938876 2.485834 9 N 2.562884 5.662742 5.325709 4.204148 5.167984 10 N 9.352174 11.780870 12.254528 11.749488 12.726770 11 C 6.837276 6.570053 4.512801 4.002312 3.132790 12 C 6.900963 6.794397 3.014714 4.231925 3.728379 13 C 4.671502 6.139896 2.757959 2.414678 2.476547 14 C 3.356389 4.910936 2.959370 1.379089 1.913834 15 C 3.719712 3.692192 2.415597 2.485964 2.958847 16 C 3.617525 2.337402 3.602833 2.807137 3.190249 17 C 4.739051 1.344648 3.988957 4.125442 4.396751 18 C 5.669007 2.401966 3.558819 5.043822 5.341549 19 C 5.855282 3.583223 2.339830 4.857226 5.126069 20 C 5.130120 4.058356 1.353601 3.791069 4.065858 21 C 2.869495 4.873880 3.238242 2.400704 3.214715 22 C 1.743802 5.045997 4.663251 2.909004 3.875531 23 C 1.714972 6.074342 7.058853 4.514526 5.441506 24 C 2.543192 6.206840 6.650230 4.946345 5.920677 25 C 3.989221 7.223589 7.696407 6.400979 7.377684 26 C 4.705707 8.068411 9.029868 7.372753 8.335959 27 C 6.079566 9.154405 10.069626 8.703397 9.673070 28 C 6.767534 9.480114 9.958362 9.170687 10.148288 29 C 6.299396 8.779695 8.773005 8.418656 9.386734 30 C 4.984025 7.641750 7.563967 7.034987 8.002536 31 C 8.197073 10.736695 11.212902 10.596758 11.574227 32 H 7.352402 6.862065 5.487160 4.584149 3.633267 33 H 7.406490 7.252928 2.737496 4.923424 4.573391 34 H 3.017604 2.587235 4.482340 2.439890 2.839511 35 H 6.318919 2.661241 4.490209 6.026296 6.368702 36 H 3.733848 5.619410 3.029012 3.327190 4.060498 37 H 2.444684 6.689538 8.096043 5.282428 6.154305 38 H 4.431526 8.051404 9.368696 7.234344 8.165403 39 H 6.775466 9.895622 11.082339 9.497829 10.454983 40 H 7.123142 9.273358 8.913385 9.030823 9.981000 41 H 4.918526 7.250769 6.642668 6.581290 7.521457 42 H 5.267529 6.497723 2.223946 3.351866 3.512623 43 H 4.666362 6.967070 3.798582 2.601309 2.690492 6 7 8 9 10 6 N 0.000000 7 N 2.247640 0.000000 8 N 2.184397 1.354974 0.000000 9 N 8.197848 6.630636 6.149573 0.000000 10 N 15.698891 14.237260 13.664992 7.611655 0.000000 11 C 1.353761 1.319045 2.091557 7.830984 15.431866 12 C 1.321300 2.197955 1.339580 7.200877 14.602693 13 C 3.608950 2.433212 1.453655 4.892212 12.323624 14 C 4.483204 2.890359 2.442524 3.774906 11.368315 15 C 4.964653 3.795943 3.315073 3.604329 10.971923 16 C 5.587307 4.289883 4.231860 4.024685 11.128793 17 C 6.168423 5.236126 5.156159 4.838953 11.391434 18 C 6.432279 5.899470 5.522309 5.126698 11.274974 19 C 5.688639 5.399939 4.754822 5.073079 11.463775 20 C 4.802677 4.316101 3.553936 4.522379 11.463264 21 C 5.793030 4.353301 3.768814 2.409290 9.945568 22 C 7.090700 5.402218 5.044680 1.299104 8.870257 23 C 9.187273 7.247396 7.169114 2.303199 7.766203 24 C 9.310108 7.570344 7.251760 1.377652 6.860300 25 C 10.641171 8.983549 8.579165 2.458619 5.385855 26 C 11.817347 10.044935 9.752041 3.743088 4.826391 27 C 13.052276 11.344970 10.983828 4.878464 3.505833 28 C 13.232921 11.694423 11.182815 5.072183 2.591206 29 C 12.202576 10.805760 10.184525 4.219944 3.506284 30 C 10.875457 9.433799 8.845827 2.835792 4.827461 31 C 14.591943 13.099000 12.550728 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589250 16.196323 33 H 2.149183 3.226976 2.128954 7.345728 14.520879 34 H 5.902455 4.280907 4.497680 4.101877 11.203540 35 H 7.464391 6.980979 6.605616 5.585768 11.055512 36 H 6.046559 4.896465 4.044337 2.566718 9.704545 37 H 10.040479 8.017357 8.055469 3.346268 7.734422 38 H 11.857259 9.960690 9.809663 4.102905 5.626909 39 H 13.960185 12.182595 11.890666 5.843229 3.488305 40 H 12.521771 11.278956 10.552419 4.848543 3.489127 41 H 10.100683 8.806567 8.111331 2.457394 5.644125 42 H 3.934452 3.309116 2.068717 4.954261 12.123374 43 H 4.151322 2.778068 2.083239 5.079052 12.379952 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481926 2.538637 0.000000 14 C 4.070898 3.611981 1.516217 0.000000 15 C 4.720523 4.144231 2.695929 1.567984 0.000000 16 C 5.116287 5.057339 3.898179 2.589652 1.478399 17 C 5.834436 5.739495 4.984158 3.819869 2.449525 18 C 6.397234 5.871712 5.300961 4.368272 2.816589 19 C 5.874435 4.961617 4.502956 3.884548 2.437619 20 C 4.942454 3.921783 3.176038 2.672440 1.468762 21 C 5.500307 4.800128 2.594259 1.467374 1.580379 22 C 6.623027 6.177010 3.871083 2.617122 2.687372 23 C 8.502920 8.397737 6.064539 4.789398 4.902346 24 C 8.808779 8.382800 6.024598 4.833292 4.740812 25 C 10.211186 9.655211 7.301355 6.185116 5.972727 26 C 11.292242 10.882434 8.499361 7.339257 7.181434 27 C 12.584905 12.072727 9.697269 8.585149 8.355006 28 C 12.902940 12.175659 9.859250 8.844172 8.507649 29 C 11.977604 11.100279 8.855096 7.920847 7.522668 30 C 10.613675 9.797231 7.528450 6.552867 6.197522 31 C 14.299403 13.510970 11.215701 10.236606 9.863043 32 H 1.080589 3.137188 4.464567 4.892121 5.500413 33 H 3.150956 1.079889 2.879946 4.054624 4.431498 34 H 5.195493 5.483842 4.174842 2.766730 2.218504 35 H 7.453139 6.918805 6.345327 5.377940 3.813677 36 H 5.973243 4.902676 2.750852 2.174932 2.208852 37 H 9.268190 9.315240 7.001971 5.728552 5.882063 38 H 11.217610 11.003684 8.618574 7.404152 7.350101 39 H 13.432607 13.013964 10.621301 9.482141 9.287248 40 H 12.407930 11.373736 9.223746 8.393308 7.924273 41 H 9.942477 8.981389 6.797545 5.919193 5.502522 42 H 4.148705 2.668295 1.085134 2.174778 2.907748 43 H 3.892967 3.180757 1.092710 2.117058 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446140 0.000000 19 C 2.772564 2.378438 1.349006 0.000000 20 C 2.436825 2.723941 2.345388 1.333446 0.000000 21 C 2.638997 3.742992 4.083559 3.662191 2.647698 22 C 3.118521 4.179440 4.711538 4.633936 3.879995 23 C 4.785090 5.670577 6.419850 6.697452 6.157711 24 C 4.862001 5.630197 6.080587 6.236732 5.774410 25 C 6.107245 6.701672 6.966519 7.141322 6.828260 26 C 7.154968 7.721456 8.096261 8.395787 8.118191 27 C 8.359949 8.825169 9.067451 9.361547 9.174516 28 C 8.658058 9.038386 9.058776 9.245231 9.130482 29 C 7.822488 8.191469 8.070442 8.128074 8.011331 30 C 6.521081 6.991120 6.966600 7.000683 6.782333 31 C 10.017532 10.326167 10.263231 10.451507 10.406052 32 H 5.663730 6.312887 7.000951 6.629907 5.798590 33 H 5.513550 6.102980 5.986148 4.899015 3.914098 34 H 1.081343 2.108004 3.394889 3.853739 3.427200 35 H 3.307615 2.181856 1.088657 2.160201 3.324109 36 H 3.477845 4.397166 4.403682 3.725829 2.718625 37 H 5.620917 6.456239 7.292653 7.671431 7.171152 38 H 7.190069 7.817154 8.373463 8.753968 8.426245 39 H 9.207053 9.664469 9.977463 10.338878 10.161269 40 H 8.326558 8.617453 8.319781 8.282348 8.232006 41 H 5.995510 6.454953 6.287531 6.172052 5.937204 42 H 4.304650 5.236401 5.258221 4.251641 2.951454 43 H 4.680550 5.870346 6.284349 5.535387 4.205932 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864287 3.588322 2.539042 1.474583 0.000000 26 C 6.102825 4.727184 3.023624 2.507568 1.399437 27 C 7.283178 5.975518 4.405997 3.776837 2.419854 28 C 7.447337 6.306966 5.211372 4.269111 2.794649 29 C 6.478526 5.512634 4.953626 3.762258 2.420057 30 C 5.120030 4.128586 3.772886 2.484439 1.398628 31 C 8.822947 7.722898 6.621439 5.702782 4.228332 32 H 6.331526 7.342512 9.050899 9.478842 10.911704 33 H 5.010691 6.458487 8.787001 8.609265 9.786037 34 H 2.952389 3.073171 4.322031 4.697058 6.031782 35 H 4.930171 5.374193 6.847921 6.425666 7.132388 36 H 1.084756 2.125569 4.475306 3.907858 4.939757 37 H 4.931711 3.482991 1.079534 2.208830 2.944551 38 H 6.307000 4.852672 2.724089 2.737088 2.160561 39 H 8.228583 6.869500 5.064281 4.650164 3.402000 40 H 6.932063 6.144216 5.894671 4.629252 3.402384 41 H 4.457882 3.726133 4.039134 2.673900 2.143534 42 H 2.759947 4.148505 6.475229 6.207031 7.351422 43 H 3.058078 4.073733 6.035768 6.087745 7.361563 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452470 1.433683 2.452539 3.717616 32 H 11.926163 13.247706 13.643740 12.776361 11.401937 33 H 11.074117 12.194464 12.175062 11.023360 9.775616 34 H 6.937153 8.214132 8.682725 7.986831 6.666681 35 H 8.197527 9.055940 8.980133 8.023946 7.046085 36 H 6.270656 7.329707 7.304781 6.205591 4.916439 37 H 2.911666 4.247242 5.289120 5.314835 4.316033 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155259 3.402931 3.867032 40 H 3.867358 3.403055 2.154160 1.083851 2.145714 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631894 9.740238 9.747597 8.640793 7.374774 43 H 8.487641 9.693500 9.917323 8.980482 7.666608 31 32 33 34 35 31 C 0.000000 32 H 15.054415 0.000000 33 H 13.461854 4.166398 0.000000 34 H 10.073018 5.610104 6.085661 0.000000 35 H 10.098935 8.023022 6.978777 4.187789 0.000000 36 H 8.618850 6.900895 4.882265 3.961432 5.184876 37 H 6.628396 9.737030 9.759630 5.032251 7.665568 38 H 4.579111 11.772889 11.295702 6.812635 8.525438 39 H 2.673606 14.052540 13.176726 8.981631 9.940902 40 H 2.673769 13.255224 11.196401 8.610112 8.217803 41 H 4.593547 10.782957 8.885388 6.287719 6.416886 42 H 11.050131 5.198661 2.576491 4.789629 6.248936 43 H 11.272762 4.796772 3.545924 4.768900 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545750 0.000000 38 H 6.634017 2.243057 0.000000 39 H 8.333280 4.693601 2.450812 0.000000 40 H 6.514199 6.336645 4.950915 4.297953 0.000000 41 H 4.097734 4.789949 4.289930 4.949505 2.475367 42 H 2.495263 7.476724 8.882236 10.717157 8.887305 43 H 3.194464 6.906378 8.551383 10.578053 9.394703 41 42 43 41 H 0.000000 42 H 6.536306 0.000000 43 H 7.010298 1.774698 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): 0.3202112 0.0637646 0.0616383 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 2859.4093049400 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000018 0.000003 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2672. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2164 386. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1476. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 1162 218. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000000978 -0.000000131 -0.000000468 2 9 0.000001211 0.000002296 -0.000000220 3 9 0.000001601 -0.000000001 0.000000452 4 8 -0.000000231 0.000000227 -0.000000402 5 1 -0.000000383 -0.000000021 -0.000000219 6 7 0.000000807 -0.000000247 0.000000966 7 7 0.000000205 0.000000060 0.000000089 8 7 0.000000413 -0.000000631 0.000001034 9 7 -0.000000411 -0.000000114 0.000000082 10 7 -0.000000872 -0.000000447 0.000000372 11 6 0.000000350 0.000000299 -0.000000261 12 6 0.000000880 -0.000000398 -0.000000192 13 6 0.000000524 -0.000000515 0.000000091 14 6 -0.000000348 -0.000001133 0.000000324 15 6 0.000001000 0.000000917 0.000000184 16 6 0.000000261 0.000000851 -0.000000345 17 6 0.000000066 0.000000792 -0.000000402 18 6 0.000001679 0.000001808 0.000000056 19 6 0.000001610 0.000000630 0.000000705 20 6 0.000000377 -0.000000021 0.000000339 21 6 0.000000166 0.000000278 -0.000000305 22 6 -0.000000362 -0.000000331 0.000000143 23 6 -0.000001021 -0.000000002 -0.000000559 24 6 -0.000000757 -0.000000141 -0.000000409 25 6 -0.000000591 -0.000000364 -0.000000283 26 6 -0.000001244 -0.000000088 -0.000000568 27 6 -0.000001131 -0.000000430 -0.000000389 28 6 -0.000000702 -0.000000357 -0.000000069 29 6 -0.000000270 -0.000000452 -0.000000009 30 6 -0.000000102 -0.000000392 0.000000127 31 6 -0.000000501 -0.000000556 -0.000000574 32 1 0.000000055 0.000000236 0.000000013 33 1 0.000001309 -0.000000691 0.000000995 34 1 -0.000000129 0.000000937 -0.000000434 35 1 0.000001442 0.000001402 0.000000077 36 1 0.000000207 -0.000000494 0.000000668 37 1 -0.000001492 0.000000270 -0.000000800 38 1 -0.000001520 0.000000088 -0.000000733 39 1 -0.000001481 -0.000000073 -0.000000612 40 1 0.000000029 -0.000000623 0.000000346 41 1 0.000000018 -0.000000546 0.000000166 42 1 0.000000598 -0.000000841 0.000000654 43 1 -0.000000283 -0.000001050 0.000000371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002296 RMS 0.000000695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000736 RMS 0.000000175 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 124 159 160 170 208 210 211 218 DE= 5.00D-11 DEPred=-8.74D-12 R=-5.72D+00 Trust test=-5.72D+00 RLast= 8.10D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00005 0.00087 0.00236 0.00286 0.00519 Eigenvalues --- 0.00863 0.01190 0.01399 0.01548 0.01714 Eigenvalues --- 0.01823 0.01874 0.01902 0.01977 0.02030 Eigenvalues --- 0.02080 0.02102 0.02148 0.02170 0.02187 Eigenvalues --- 0.02224 0.02232 0.02239 0.02301 0.02406 Eigenvalues --- 0.02431 0.02488 0.02530 0.02660 0.02798 Eigenvalues --- 0.02894 0.03203 0.03542 0.03879 0.04924 Eigenvalues --- 0.05476 0.05619 0.05989 0.06377 0.06830 Eigenvalues --- 0.06841 0.07671 0.08466 0.09569 0.11761 Eigenvalues --- 0.12727 0.12933 0.14670 0.15694 0.15775 Eigenvalues --- 0.15851 0.15937 0.16001 0.16010 0.16077 Eigenvalues --- 0.16405 0.17356 0.18654 0.19705 0.20409 Eigenvalues --- 0.21865 0.22019 0.22382 0.22621 0.23600 Eigenvalues --- 0.23803 0.24097 0.24342 0.24441 0.24954 Eigenvalues --- 0.25142 0.25352 0.25920 0.26341 0.27847 Eigenvalues --- 0.28518 0.28675 0.29974 0.30969 0.31530 Eigenvalues --- 0.32710 0.33640 0.34273 0.34660 0.34879 Eigenvalues --- 0.35049 0.35282 0.35325 0.35373 0.35465 Eigenvalues --- 0.35480 0.35553 0.35645 0.35718 0.35890 Eigenvalues --- 0.35984 0.36076 0.36327 0.39900 0.41225 Eigenvalues --- 0.42298 0.42773 0.43420 0.46100 0.46427 Eigenvalues --- 0.46787 0.47013 0.48275 0.48634 0.49269 Eigenvalues --- 0.50191 0.51027 0.51472 0.52948 0.53883 Eigenvalues --- 0.55159 0.56793 0.58117 0.59378 0.61352 Eigenvalues --- 0.64462 0.66468 1.16002 Eigenvalue 1 is 5.46D-05 Eigenvector: D87 D88 D85 D86 D57 1 0.45682 0.44297 0.43768 0.42384 -0.12917 D58 D53 D54 D51 D52 1 -0.12749 -0.12577 -0.12409 0.11121 0.11102 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-7.12793904D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.10816 0.89184 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002717 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.24083 -0.00000 0.00000 -0.00000 0.00000 3.24083 R3 2.54102 -0.00000 -0.00000 -0.00000 -0.00000 2.54101 R4 2.55793 0.00000 0.00000 0.00000 0.00000 2.55794 R5 1.85483 0.00000 0.00000 -0.00000 0.00000 1.85483 R6 2.60610 -0.00000 -0.00000 -0.00000 -0.00000 2.60610 R7 2.55824 -0.00000 -0.00000 0.00000 -0.00000 2.55824 R8 2.49690 -0.00000 -0.00000 0.00000 -0.00000 2.49689 R9 2.56053 -0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 -0.00000 0.00000 2.49263 R11 2.53144 0.00000 0.00000 -0.00000 0.00000 2.53144 R12 2.74701 -0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 0.00000 -0.00000 0.00000 -0.00000 2.45495 R14 2.60338 -0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05061 0.00000 0.00000 -0.00000 0.00000 2.05061 R20 2.06492 -0.00000 -0.00000 -0.00000 -0.00000 2.06492 R21 2.96306 0.00000 0.00000 0.00000 0.00000 2.96306 R22 2.77293 0.00000 0.00000 0.00000 0.00000 2.77293 R23 2.79377 0.00000 0.00000 0.00000 0.00000 2.79377 R24 2.77556 -0.00000 -0.00000 -0.00000 -0.00000 2.77556 R25 2.98648 -0.00000 -0.00000 -0.00000 -0.00000 2.98648 R26 2.54024 0.00000 -0.00000 -0.00000 -0.00000 2.54024 R27 2.04344 0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73281 0.00000 0.00000 0.00000 0.00000 2.73281 R29 2.54925 -0.00000 -0.00000 0.00000 -0.00000 2.54925 R30 2.05726 -0.00000 -0.00000 -0.00000 -0.00000 2.05726 R31 2.51985 -0.00000 0.00000 -0.00000 0.00000 2.51985 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.04989 0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 -0.00000 0.00000 2.64302 R39 2.61407 0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R41 2.64280 0.00000 0.00000 -0.00000 0.00000 2.64280 R42 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70927 0.00000 -0.00000 -0.00000 -0.00000 2.70927 R45 2.61590 0.00000 -0.00000 0.00000 0.00000 2.61590 R46 2.04818 0.00000 0.00000 -0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 0.00000 -0.00000 2.04566 A1 1.55364 -0.00000 -0.00000 0.00000 -0.00000 1.55364 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79678 0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79616 0.00000 0.00000 0.00000 0.00000 1.79616 A5 1.90786 -0.00000 -0.00000 -0.00000 -0.00000 1.90786 A6 2.09492 0.00000 -0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 -0.00000 -0.00000 -0.00000 -0.00000 1.95486 A9 1.99789 -0.00000 -0.00000 -0.00000 -0.00000 1.99789 A10 2.15941 0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12589 -0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 0.00000 0.00000 -0.00000 0.00000 1.92604 A13 2.21201 0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93105 -0.00000 -0.00000 -0.00000 -0.00000 1.93105 A16 1.88965 0.00000 0.00000 0.00000 0.00000 1.88965 A17 1.90190 0.00000 0.00000 0.00000 0.00000 1.90190 A18 1.96151 0.00000 0.00000 -0.00000 0.00000 1.96151 A19 1.87389 -0.00000 -0.00000 -0.00000 -0.00000 1.87389 A20 1.90506 -0.00000 0.00000 0.00000 0.00000 1.90506 A21 1.97114 -0.00000 -0.00000 0.00000 -0.00000 1.97114 A22 2.00504 0.00000 0.00000 -0.00000 0.00000 2.00505 A23 2.00654 0.00000 0.00000 0.00000 0.00000 2.00655 A24 2.12704 -0.00000 -0.00000 -0.00000 -0.00000 2.12704 A25 2.10826 0.00000 0.00000 -0.00000 -0.00000 2.10826 A26 2.03172 -0.00000 0.00000 -0.00000 0.00000 2.03172 A27 2.15129 0.00000 0.00000 -0.00000 0.00000 2.15129 A28 1.94692 -0.00000 -0.00000 -0.00000 -0.00000 1.94692 A29 2.08076 -0.00000 -0.00000 0.00000 -0.00000 2.08076 A30 2.10293 0.00000 0.00000 0.00000 0.00000 2.10293 A31 2.10028 -0.00000 -0.00000 0.00000 -0.00000 2.10028 A32 2.08293 0.00000 -0.00000 0.00000 -0.00000 2.08293 A33 2.09989 0.00000 0.00000 -0.00000 0.00000 2.09989 A34 2.10750 0.00000 0.00000 0.00000 0.00000 2.10750 A35 2.07241 -0.00000 -0.00000 -0.00000 -0.00000 2.07241 A36 2.08696 0.00000 0.00000 0.00000 0.00000 2.08696 A37 2.03471 0.00000 -0.00000 -0.00000 -0.00000 2.03471 A38 2.06157 -0.00000 -0.00000 -0.00000 -0.00000 2.06157 A39 2.17204 0.00000 0.00000 0.00000 0.00000 2.17204 A40 2.12815 -0.00000 -0.00000 -0.00000 -0.00000 2.12815 A41 2.05348 -0.00000 0.00000 0.00000 0.00000 2.05348 A42 2.11355 -0.00000 -0.00000 -0.00000 -0.00000 2.11354 A43 2.10864 0.00000 0.00000 0.00000 0.00000 2.10864 A44 2.18929 -0.00000 -0.00000 -0.00000 -0.00000 2.18929 A45 2.02630 0.00000 0.00000 0.00000 0.00000 2.02630 A46 2.14647 0.00000 0.00000 0.00000 0.00000 2.14647 A47 1.92983 -0.00000 0.00000 0.00000 0.00000 1.92983 A48 1.94079 -0.00000 -0.00000 -0.00000 -0.00000 1.94079 A49 1.98896 0.00000 0.00000 -0.00000 0.00000 1.98896 A50 2.19489 -0.00000 -0.00000 0.00000 -0.00000 2.19489 A51 2.09905 0.00000 0.00000 -0.00000 -0.00000 2.09905 A52 1.93382 0.00000 0.00000 0.00000 0.00000 1.93382 A53 2.10020 0.00000 0.00000 0.00000 0.00000 2.10020 A54 2.24914 -0.00000 -0.00000 -0.00000 -0.00000 2.24914 A55 1.99344 0.00000 -0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 0.00000 0.00000 -0.00000 0.00000 2.07771 A57 2.21203 -0.00000 0.00000 0.00000 0.00000 2.21203 A58 2.12019 0.00000 0.00000 0.00000 0.00000 2.12019 A59 2.08866 -0.00000 -0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 -0.00000 -0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 0.00000 0.00000 0.00000 0.00000 2.10874 A62 2.10157 -0.00000 -0.00000 0.00000 -0.00000 2.10157 A63 2.07288 -0.00000 0.00000 -0.00000 0.00000 2.07288 A64 2.09030 -0.00000 -0.00000 -0.00000 -0.00000 2.09030 A65 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A66 2.09412 -0.00000 -0.00000 0.00000 -0.00000 2.09412 A67 2.09399 -0.00000 -0.00000 0.00000 0.00000 2.09399 A68 2.09391 -0.00000 -0.00000 -0.00000 -0.00000 2.09391 A69 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A70 2.09018 0.00000 0.00000 -0.00000 0.00000 2.09018 A71 2.09369 -0.00000 -0.00000 0.00000 -0.00000 2.09368 A72 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A73 2.10883 0.00000 -0.00000 0.00000 0.00000 2.10883 A74 2.07645 -0.00000 -0.00000 -0.00000 -0.00000 2.07645 A75 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 A76 3.14156 -0.00000 -0.00000 0.00000 -0.00000 3.14156 A77 3.14184 -0.00000 -0.00000 0.00000 0.00000 3.14184 D1 0.00921 -0.00000 -0.00000 0.00000 -0.00000 0.00921 D2 3.12519 -0.00000 -0.00001 0.00000 -0.00001 3.12518 D3 -0.00784 0.00000 0.00000 -0.00000 0.00000 -0.00784 D4 3.14003 -0.00000 -0.00000 -0.00000 -0.00000 3.14003 D5 -0.81324 0.00000 -0.00000 0.00000 0.00000 -0.81324 D6 1.73356 -0.00000 -0.00000 0.00000 0.00000 1.73356 D7 2.95455 0.00000 -0.00000 0.00000 0.00000 2.95455 D8 -0.00820 -0.00000 -0.00000 0.00000 -0.00000 -0.00820 D9 3.13399 -0.00000 -0.00000 -0.00000 -0.00000 3.13399 D10 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D11 -3.13187 0.00000 -0.00000 -0.00000 -0.00000 -3.13187 D12 -0.00009 -0.00000 -0.00000 0.00000 -0.00000 -0.00009 D13 3.12651 -0.00000 -0.00001 -0.00000 -0.00001 3.12650 D14 0.00525 0.00000 0.00000 -0.00000 0.00000 0.00525 D15 -3.13693 0.00000 0.00000 -0.00000 0.00000 -3.13693 D16 -0.00506 0.00000 -0.00000 -0.00000 -0.00000 -0.00506 D17 3.13459 0.00000 0.00000 0.00000 0.00000 3.13459 D18 -3.12954 0.00000 0.00001 0.00000 0.00001 -3.12954 D19 0.01011 0.00000 0.00001 0.00000 0.00001 0.01011 D20 -0.87101 0.00000 0.00001 -0.00000 0.00000 -0.87100 D21 -3.02768 0.00000 0.00001 -0.00000 0.00000 -3.02768 D22 1.18541 0.00000 0.00000 -0.00000 0.00000 1.18541 D23 2.25193 0.00000 0.00000 -0.00000 -0.00000 2.25193 D24 0.09526 0.00000 -0.00000 -0.00000 -0.00000 0.09526 D25 -1.97484 -0.00000 -0.00000 -0.00000 -0.00001 -1.97484 D26 -0.00786 0.00000 0.00000 -0.00000 -0.00000 -0.00786 D27 -3.12539 0.00000 0.00000 -0.00000 0.00000 -3.12539 D28 0.00161 0.00000 0.00000 -0.00000 0.00000 0.00162 D29 -3.14060 0.00000 0.00000 -0.00000 0.00000 -3.14060 D30 1.14998 0.00000 -0.00000 -0.00000 -0.00000 1.14998 D31 -1.34989 0.00000 -0.00000 -0.00000 -0.00000 -1.34989 D32 -2.65845 0.00000 0.00000 0.00000 0.00000 -2.65845 D33 -3.01855 -0.00000 0.00000 -0.00000 -0.00000 -3.01855 D34 0.76476 -0.00000 0.00000 -0.00000 0.00000 0.76476 D35 -0.54380 0.00000 0.00000 0.00000 0.00000 -0.54380 D36 -0.92350 0.00000 0.00000 -0.00000 -0.00000 -0.92350 D37 2.85981 0.00000 0.00000 -0.00000 0.00000 2.85981 D38 1.55125 0.00000 0.00000 0.00000 0.00000 1.55126 D39 -0.03816 -0.00000 0.00000 0.00000 0.00000 -0.03816 D40 -2.56369 0.00000 0.00000 0.00000 0.00000 -2.56369 D41 2.45035 -0.00000 0.00000 -0.00000 0.00000 2.45035 D42 -0.07518 -0.00000 -0.00000 0.00000 0.00000 -0.07518 D43 0.10050 0.00000 0.00000 0.00000 0.00000 0.10051 D44 2.67379 0.00000 -0.00000 0.00000 -0.00000 2.67379 D45 -2.36171 0.00000 -0.00000 0.00000 -0.00000 -2.36171 D46 0.21158 0.00000 -0.00000 -0.00000 -0.00000 0.21158 D47 -2.85275 -0.00000 -0.00000 0.00000 -0.00000 -2.85276 D48 0.30328 0.00000 -0.00000 0.00000 -0.00000 0.30328 D49 -0.25741 -0.00000 -0.00000 -0.00000 -0.00000 -0.25742 D50 2.89862 0.00000 0.00000 -0.00000 0.00000 2.89862 D51 2.32168 -0.00000 -0.00001 0.00000 -0.00000 2.32167 D52 -0.80547 -0.00000 -0.00000 0.00000 -0.00000 -0.80548 D53 0.03071 -0.00000 0.00001 -0.00000 0.00001 0.03071 D54 3.04230 0.00000 0.00001 -0.00000 0.00001 3.04230 D55 -2.52081 0.00000 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-0.00001 2.76701 D74 -0.24008 -0.00000 -0.00001 -0.00000 -0.00001 -0.24009 D75 -0.09115 0.00000 0.00003 -0.00001 0.00002 -0.09112 D76 3.02335 0.00000 0.00002 -0.00001 0.00002 3.02337 D77 1.24784 0.00000 0.00003 -0.00000 0.00002 1.24786 D78 -1.92085 0.00000 0.00002 -0.00000 0.00002 -1.92084 D79 -2.68775 0.00000 0.00003 -0.00000 0.00002 -2.68773 D80 0.42674 0.00000 0.00002 -0.00000 0.00002 0.42676 D81 0.00534 -0.00000 -0.00000 0.00000 -0.00000 0.00534 D82 -3.13557 -0.00000 -0.00000 0.00000 -0.00000 -3.13558 D83 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D84 -0.00094 -0.00000 -0.00000 0.00000 -0.00000 -0.00094 D85 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D86 -0.00039 0.00000 0.00000 0.00000 0.00001 -0.00038 D87 -0.00108 0.00000 0.00000 0.00000 0.00001 -0.00108 D88 3.14050 0.00000 0.00001 0.00000 0.00001 3.14050 D89 -3.14151 0.00000 0.00000 -0.00000 0.00000 -3.14150 D90 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D91 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D92 -3.14133 -0.00000 -0.00000 -0.00000 -0.00000 -3.14133 D93 -3.14143 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D94 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D95 0.00014 -0.00000 -0.00000 0.00000 -0.00000 0.00014 D96 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D100 -0.00026 0.00000 0.00000 -0.00000 0.00000 -0.00026 D101 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D104 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D106 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D108 -0.00022 0.00000 0.00000 -0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-8.685052D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733018 5.276206 7.319075 2 9 0 -1.124212 7.878426 3.771821 3 9 0 3.834154 9.718470 3.960914 4 8 0 3.139140 5.677425 4.877605 5 1 0 3.376320 5.429707 3.957935 6 7 0 5.318601 7.406522 0.969538 7 7 0 4.495082 6.001972 2.519034 8 7 0 4.997052 7.113096 3.110122 9 7 0 2.016972 7.547540 8.471805 10 7 0 -0.448160 9.374187 15.437707 11 6 0 4.708243 6.228165 1.237129 12 6 0 5.478253 7.936424 2.169349 13 6 0 4.934064 7.260085 4.554953 14 6 0 3.530432 6.987301 5.059257 15 6 0 2.380817 8.044517 4.920500 16 6 0 1.044594 7.520275 4.566461 17 6 0 0.090863 8.347838 4.105468 18 6 0 0.283471 9.778369 4.193814 19 6 0 1.558941 10.217535 4.182595 20 6 0 2.589604 9.395876 4.384312 21 6 0 3.039595 7.615150 6.291357 22 6 0 2.290497 6.927907 7.363244 23 6 0 1.090029 5.482126 8.895556 24 6 0 1.333209 6.743666 9.357345 25 6 0 0.942607 7.293539 10.668628 26 6 0 0.246647 6.522429 11.606420 27 6 0 -0.113176 7.052118 12.832590 28 6 0 0.221089 8.374179 13.142834 29 6 0 0.916066 9.154776 12.215163 30 6 0 1.270762 8.614330 10.991100 31 6 0 -0.149299 8.927531 14.412503 32 1 0 4.413385 5.519015 0.476973 33 1 0 5.925086 8.892314 2.399079 34 1 0 0.837686 6.466692 4.694726 35 1 0 -0.579324 10.398600 4.430610 36 1 0 3.646652 8.420311 6.691225 37 1 0 0.580452 4.667278 9.387233 38 1 0 -0.020240 5.496177 11.383079 39 1 0 -0.652113 6.446663 13.551903 40 1 0 1.174963 10.179351 12.455895 41 1 0 1.809030 9.212608 10.267102 42 1 0 5.278738 8.256700 4.810830 43 1 0 5.595410 6.522604 5.016210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245791 0.000000 3 F 5.951951 5.292156 0.000000 4 O 2.845862 4.923753 4.201596 0.000000 5 H 3.744498 5.126953 4.313131 0.981535 0.000000 6 N 7.596794 7.041685 4.061651 4.797168 4.075632 7 N 5.585350 6.055331 4.040816 2.739849 1.910381 8 N 5.634126 6.204310 2.977273 2.938875 2.485831 9 N 2.562884 5.662718 5.325714 4.204149 5.167985 10 N 9.352174 11.780799 12.254531 11.749490 12.726772 11 C 6.837270 6.570050 4.512789 4.002307 3.132785 12 C 6.900958 6.794397 3.014706 4.231924 3.728377 13 C 4.671492 6.139899 2.757959 2.414678 2.476546 14 C 3.356386 4.910938 2.959372 1.379088 1.913834 15 C 3.719725 3.692192 2.415598 2.485965 2.958849 16 C 3.617549 2.337402 3.602831 2.807140 3.190254 17 C 4.739078 1.344647 3.988955 4.125445 4.396758 18 C 5.669031 2.401965 3.558818 5.043824 5.341555 19 C 5.855300 3.583222 2.339830 4.857228 5.126073 20 C 5.130132 4.058353 1.353602 3.791069 4.065859 21 C 2.869496 4.873877 3.238247 2.400704 3.214716 22 C 1.743802 5.045993 4.663257 2.909003 3.875531 23 C 1.714972 6.074354 7.058861 4.514524 5.441504 24 C 2.543192 6.206825 6.650237 4.946344 5.920677 25 C 3.989221 7.223557 7.696412 6.400979 7.377684 26 C 4.705708 8.068390 9.029875 7.372753 8.335959 27 C 6.079567 9.154371 10.069632 8.703397 9.673070 28 C 6.767535 9.480058 9.958364 9.170688 10.148289 29 C 6.299396 8.779626 8.773005 8.418657 9.386735 30 C 4.984026 7.641691 7.563969 7.034989 8.002537 31 C 8.197073 10.736629 11.212903 10.596759 11.574228 32 H 7.352394 6.862057 5.487146 4.584142 3.633260 33 H 7.406485 7.252930 2.737491 4.923423 4.573388 34 H 3.017629 2.587237 4.482339 2.439893 2.839517 35 H 6.318945 2.661237 4.490210 6.026298 6.368707 36 H 3.733843 5.619405 3.029021 3.327192 4.060500 37 H 2.444684 6.689560 8.096052 5.282426 6.154304 38 H 4.431526 8.051404 9.368705 7.234343 8.165402 39 H 6.775467 9.895596 11.082346 9.497829 10.454983 40 H 7.123143 9.273273 8.913384 9.030825 9.981002 41 H 4.918526 7.250698 6.642667 6.581290 7.521457 42 H 5.267520 6.497724 2.223949 3.351866 3.512623 43 H 4.666344 6.967072 3.798583 2.601308 2.690489 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197845 6.630634 6.149575 0.000000 10 N 15.698890 14.237261 13.665000 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830979 15.431862 12 C 1.321300 2.197955 1.339581 7.200878 14.602700 13 C 3.608950 2.433212 1.453655 4.892217 12.323639 14 C 4.483202 2.890356 2.442525 3.774906 11.368317 15 C 4.964647 3.795939 3.315072 3.604322 10.971908 16 C 5.587301 4.289880 4.231861 4.024671 11.128759 17 C 6.168418 5.236126 5.156161 4.838933 11.391381 18 C 6.432274 5.899469 5.522311 5.126679 11.274918 19 C 5.688635 5.399938 4.754824 5.073064 11.463735 20 C 4.802669 4.316096 3.553934 4.522373 11.463247 21 C 5.793026 4.353299 3.768814 2.409291 9.945570 22 C 7.090696 5.402215 5.044679 1.299104 8.870258 23 C 9.187268 7.247390 7.169110 2.303199 7.766203 24 C 9.310104 7.570340 7.251760 1.377652 6.860300 25 C 10.641167 8.983547 8.579167 2.458619 5.385856 26 C 11.817343 10.044932 9.752042 3.743088 4.826390 27 C 13.052272 11.344968 10.983831 4.878465 3.505831 28 C 13.232918 11.694423 11.182820 5.072183 2.591207 29 C 12.202573 10.805760 10.184532 4.219944 3.506286 30 C 10.875454 9.433799 8.845833 2.835792 4.827462 31 C 14.591940 13.099000 12.550734 6.472171 1.157524 32 H 2.150516 2.099985 3.132928 8.589241 16.196312 33 H 2.149183 3.226975 2.128954 7.345731 14.520891 34 H 5.902450 4.280906 4.497682 4.101862 11.203507 35 H 7.464386 6.980978 6.605619 5.585745 11.055442 36 H 6.046560 4.896465 4.044341 2.566720 9.704551 37 H 10.040474 8.017351 8.055465 3.346268 7.734421 38 H 11.857254 9.960686 9.809662 4.102906 5.626907 39 H 13.960181 12.182593 11.890668 5.843230 3.488303 40 H 12.521769 11.278958 10.552429 4.848543 3.489129 41 H 10.100680 8.806567 8.111338 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954268 12.123392 43 H 4.151325 2.778069 2.083239 5.079060 12.379978 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070895 3.611981 1.516217 0.000000 15 C 4.720516 4.144228 2.695928 1.567984 0.000000 16 C 5.116280 5.057337 3.898180 2.589653 1.478400 17 C 5.834430 5.739494 4.984159 3.819870 2.449525 18 C 6.397229 5.871710 5.300962 4.368273 2.816590 19 C 5.874431 4.961616 4.502956 3.884549 2.437619 20 C 4.942446 3.921779 3.176037 2.672440 1.468761 21 C 5.500303 4.800127 2.594259 1.467374 1.580378 22 C 6.623022 6.177009 3.871083 2.617121 2.687373 23 C 8.502914 8.397735 6.064534 4.789396 4.902352 24 C 8.808774 8.382800 6.024600 4.833291 4.740810 25 C 10.211181 9.655212 7.301361 6.185116 5.972720 26 C 11.292237 10.882434 8.499364 7.339257 7.181431 27 C 12.584899 12.072729 9.697275 8.585149 8.355000 28 C 12.902935 12.175663 9.859261 8.844173 8.507636 29 C 11.977599 11.100284 8.855110 7.920849 7.522651 30 C 10.613671 9.797235 7.528462 6.552869 6.197507 31 C 14.299398 13.510975 11.215714 10.236607 9.863028 32 H 1.080589 3.137188 4.464567 4.892116 5.500403 33 H 3.150956 1.079889 2.879946 4.054625 4.431497 34 H 5.195487 5.483841 4.174844 2.766731 2.218504 35 H 7.453134 6.918804 6.345328 5.377941 3.813677 36 H 5.973244 4.902679 2.750856 2.174935 2.208852 37 H 9.268184 9.315236 7.001965 5.728549 5.882071 38 H 11.217605 11.003683 8.618573 7.404151 7.350104 39 H 13.432602 13.013966 10.621305 9.482141 9.287245 40 H 12.407926 11.373743 9.223764 8.393310 7.924252 41 H 9.942472 8.981394 6.797560 5.919194 5.502502 42 H 4.148706 2.668296 1.085134 2.174779 2.907748 43 H 3.892970 3.180759 1.092710 2.117057 3.557947 16 17 18 19 20 16 C 0.000000 17 C 1.344238 0.000000 18 C 2.411880 1.446141 0.000000 19 C 2.772565 2.378438 1.349006 0.000000 20 C 2.436824 2.723939 2.345387 1.333446 0.000000 21 C 2.638996 3.742989 4.083556 3.662188 2.647697 22 C 3.118520 4.179437 4.711537 4.633935 3.879997 23 C 4.785100 5.670589 6.419862 6.697460 6.157718 24 C 4.861994 5.630186 6.080577 6.236726 5.774409 25 C 6.107229 6.701647 6.966495 7.141305 6.828254 26 C 7.154959 7.721442 8.096248 8.395778 8.118189 27 C 8.359934 8.825144 9.067427 9.361530 9.174510 28 C 8.658030 9.038343 9.058731 9.245198 9.130468 29 C 7.822452 8.191414 8.070384 8.128031 8.011310 30 C 6.521050 6.991073 6.966551 7.000646 6.782316 31 C 10.017500 10.326117 10.263179 10.451469 10.406035 32 H 5.663719 6.312877 7.000943 6.629900 5.798579 33 H 5.513550 6.102981 5.986149 4.899016 3.914097 34 H 1.081342 2.108004 3.394890 3.853740 3.427199 35 H 3.307615 2.181855 1.088656 2.160202 3.324110 36 H 3.477843 4.397162 4.403678 3.725825 2.718626 37 H 5.620931 6.456258 7.292672 7.671444 7.171161 38 H 7.190071 7.817156 8.373466 8.753970 8.426249 39 H 9.207042 9.664451 9.977445 10.338866 10.161265 40 H 8.326514 8.617385 8.319707 8.282293 8.231980 41 H 5.995470 6.454894 6.287467 6.172005 5.937180 42 H 4.304651 5.236401 5.258221 4.251640 2.951454 43 H 4.680550 5.870347 6.284349 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365237 0.000000 25 C 4.864288 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447338 6.306966 5.211372 4.269111 2.794650 29 C 6.478526 5.512634 4.953627 3.762258 2.420057 30 C 5.120031 4.128586 3.772886 2.484439 1.398628 31 C 8.822948 7.722898 6.621440 5.702782 4.228332 32 H 6.331520 7.342504 9.050889 9.478832 10.911694 33 H 5.010691 6.458488 8.787000 8.609267 9.786042 34 H 2.952388 3.073169 4.322038 4.697049 6.031765 35 H 4.930168 5.374191 6.847934 6.425655 7.132359 36 H 1.084756 2.125568 4.475302 3.907858 4.939758 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228584 6.869501 5.064282 4.650165 3.402000 40 H 6.932063 6.144216 5.894671 4.629253 3.402384 41 H 4.457881 3.726132 4.039134 2.673899 2.143534 42 H 2.759947 4.148505 6.475225 6.207034 7.351429 43 H 3.058079 4.073732 6.035758 6.087748 7.361572 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433682 2.452539 3.717616 32 H 11.926153 13.247696 13.643729 12.776350 11.401926 33 H 11.074120 12.194469 12.175069 11.023369 9.775624 34 H 6.937142 8.214115 8.682697 7.986796 6.666650 35 H 8.197511 9.055910 8.980078 8.023875 7.046025 36 H 6.270656 7.329709 7.304784 6.205597 4.916444 37 H 2.911666 4.247242 5.289120 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631899 9.740246 9.747610 8.640810 7.374788 43 H 8.487645 9.693510 9.917342 8.980507 7.666629 31 32 33 34 35 31 C 0.000000 32 H 15.054404 0.000000 33 H 13.461863 4.166399 0.000000 34 H 10.072987 5.610095 6.085661 0.000000 35 H 10.098870 8.023013 6.978779 4.187789 0.000000 36 H 8.618855 6.900893 4.882270 3.961430 5.184871 37 H 6.628396 9.737021 9.759628 5.032264 7.665589 38 H 4.579111 11.772880 11.295702 6.812635 8.525441 39 H 2.673605 14.052530 13.176730 8.981619 9.940880 40 H 2.673769 13.255213 11.196413 8.610071 8.217712 41 H 4.593547 10.782946 8.885397 6.287681 6.416810 42 H 11.050146 5.198662 2.576492 4.789631 6.248936 43 H 11.272785 4.796775 3.545925 4.768901 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545746 0.000000 38 H 6.634015 2.243057 0.000000 39 H 8.333281 4.693602 2.450813 0.000000 40 H 6.514207 6.336645 4.950915 4.297953 0.000000 41 H 4.097742 4.789948 4.289929 4.949505 2.475368 42 H 2.495267 7.476718 8.882236 10.717163 8.887326 43 H 3.194467 6.906366 8.551380 10.578060 9.394735 41 42 43 41 H 0.000000 42 H 6.536324 0.000000 43 H 7.010325 1.774698 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): 0.3202120 0.0637648 0.0616383 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 2859.4098320234 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000009 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1085. Iteration 1 A*A^-1 deviation from orthogonality is 3.50D-15 for 1211 319. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1085. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3308 319. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000001020 0.000000070 -0.000000534 2 9 0.000000546 0.000001855 -0.000000501 3 9 0.000001308 -0.000000112 0.000000704 4 8 -0.000000460 -0.000000051 -0.000000188 5 1 -0.000000400 0.000000084 -0.000000223 6 7 0.000000899 -0.000000115 0.000000394 7 7 0.000000042 -0.000000119 0.000000064 8 7 0.000000417 -0.000000353 0.000000257 9 7 -0.000000283 -0.000000288 0.000000019 10 7 -0.000000542 -0.000000715 -0.000000407 11 6 0.000000350 -0.000000001 0.000000210 12 6 0.000000906 -0.000000464 0.000000756 13 6 0.000000177 -0.000000705 0.000000415 14 6 0.000000148 -0.000000024 0.000000056 15 6 0.000000417 0.000000132 0.000000123 16 6 0.000000337 0.000000910 -0.000000180 17 6 0.000000859 0.000001505 -0.000000174 18 6 0.000001316 0.000001175 0.000000135 19 6 0.000001437 0.000000748 0.000000353 20 6 0.000001212 0.000000444 0.000000404 21 6 0.000000118 -0.000000313 0.000000200 22 6 -0.000000354 -0.000000125 -0.000000095 23 6 -0.000001176 0.000000117 -0.000000585 24 6 -0.000000694 -0.000000083 -0.000000299 25 6 -0.000000733 -0.000000193 -0.000000248 26 6 -0.000001147 -0.000000088 -0.000000560 27 6 -0.000001182 -0.000000215 -0.000000484 28 6 -0.000000681 -0.000000458 -0.000000209 29 6 -0.000000183 -0.000000479 0.000000087 30 6 -0.000000265 -0.000000514 0.000000006 31 6 -0.000000781 -0.000000304 0.000000324 32 1 0.000000216 0.000000329 -0.000000049 33 1 0.000001230 -0.000000654 0.000000826 34 1 -0.000000099 0.000000943 -0.000000425 35 1 0.000001549 0.000001600 0.000000102 36 1 0.000000393 -0.000000535 0.000000369 37 1 -0.000001583 0.000000146 -0.000000819 38 1 -0.000001565 0.000000016 -0.000000748 39 1 -0.000001532 -0.000000131 -0.000000657 40 1 0.000000166 -0.000000658 0.000000352 41 1 0.000000128 -0.000000489 0.000000260 42 1 0.000000600 -0.000000855 0.000000626 43 1 -0.000000088 -0.000001035 0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001855 RMS 0.000000657 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 0.000000040 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 124 160 208 210 211 219 DE= -2.23D-11 DEPred=-8.69D-11 R= 2.57D-01 Trust test= 2.57D-01 RLast= 6.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00008 0.00091 0.00247 0.00315 0.00502 Eigenvalues --- 0.00825 0.01262 0.01402 0.01534 0.01703 Eigenvalues --- 0.01804 0.01875 0.01897 0.01990 0.02029 Eigenvalues --- 0.02072 0.02110 0.02150 0.02170 0.02188 Eigenvalues --- 0.02224 0.02232 0.02245 0.02299 0.02375 Eigenvalues --- 0.02437 0.02498 0.02529 0.02652 0.02764 Eigenvalues --- 0.02862 0.03156 0.03575 0.03853 0.05280 Eigenvalues --- 0.05448 0.05549 0.06049 0.06330 0.06822 Eigenvalues --- 0.06872 0.07633 0.08400 0.09566 0.11641 Eigenvalues --- 0.12562 0.12928 0.14889 0.15647 0.15789 Eigenvalues --- 0.15848 0.15932 0.16001 0.16011 0.16087 Eigenvalues --- 0.16412 0.17301 0.18727 0.19853 0.20476 Eigenvalues --- 0.21852 0.22059 0.22395 0.22665 0.23632 Eigenvalues --- 0.23860 0.24093 0.24235 0.24406 0.24964 Eigenvalues --- 0.25046 0.25392 0.25774 0.26017 0.28097 Eigenvalues --- 0.28610 0.28901 0.29913 0.31049 0.31581 Eigenvalues --- 0.32784 0.33712 0.34236 0.34627 0.34881 Eigenvalues --- 0.35048 0.35264 0.35323 0.35389 0.35423 Eigenvalues --- 0.35480 0.35559 0.35595 0.35731 0.35881 Eigenvalues --- 0.35983 0.36084 0.36280 0.39845 0.40938 Eigenvalues --- 0.42082 0.42761 0.43493 0.46035 0.46120 Eigenvalues --- 0.46616 0.47012 0.48211 0.48801 0.49209 Eigenvalues --- 0.50229 0.51009 0.51432 0.52711 0.53875 Eigenvalues --- 0.54981 0.56467 0.57086 0.59040 0.60957 Eigenvalues --- 0.64415 0.65827 1.15566 Eigenvalue 1 is 8.43D-05 Eigenvector: D87 D85 D88 D86 D57 1 0.44097 0.42919 0.41603 0.40425 -0.16307 D58 D53 D54 D51 D52 1 -0.16058 -0.15724 -0.15475 0.13619 0.12647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-2.49660701D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.88698 0.11302 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001277 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 -0.00000 -0.00000 -0.00000 3.29531 R2 3.24083 0.00000 -0.00000 0.00000 0.00000 3.24083 R3 2.54101 0.00000 0.00000 0.00000 0.00000 2.54102 R4 2.55794 -0.00000 -0.00000 -0.00000 -0.00000 2.55794 R5 1.85483 0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60610 0.00000 0.00000 0.00000 0.00000 2.60610 R7 2.55824 0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56053 0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 0.00000 0.00000 2.49263 R11 2.53144 -0.00000 -0.00000 -0.00000 -0.00000 2.53144 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 -0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60338 -0.00000 -0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 -0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 -0.00000 -0.00000 0.00000 0.00000 2.05061 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96306 -0.00000 -0.00000 0.00000 0.00000 2.96306 R22 2.77293 -0.00000 -0.00000 0.00000 0.00000 2.77293 R23 2.79377 -0.00000 -0.00000 -0.00000 -0.00000 2.79377 R24 2.77556 0.00000 0.00000 0.00000 0.00000 2.77556 R25 2.98648 0.00000 0.00000 -0.00000 -0.00000 2.98648 R26 2.54024 -0.00000 0.00000 0.00000 0.00000 2.54024 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73281 -0.00000 -0.00000 -0.00000 -0.00000 2.73281 R29 2.54925 -0.00000 0.00000 0.00000 0.00000 2.54925 R30 2.05726 -0.00000 0.00000 0.00000 0.00000 2.05726 R31 2.51985 0.00000 -0.00000 0.00000 0.00000 2.51985 R32 2.79168 -0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 -0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 -0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R41 2.64280 0.00000 -0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 -0.00000 -0.00000 -0.00000 2.64082 R44 2.70927 0.00000 0.00000 0.00000 0.00000 2.70927 R45 2.61590 0.00000 -0.00000 0.00000 0.00000 2.61590 R46 2.04818 0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 -0.00000 0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 -0.00000 -0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 -0.00000 -0.00000 -0.00000 1.79616 A5 1.90786 0.00000 0.00000 0.00000 0.00000 1.90786 A6 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28028 -0.00000 -0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A9 1.99789 0.00000 0.00000 0.00000 0.00000 1.99789 A10 2.15941 -0.00000 -0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92604 0.00000 -0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 -0.00000 -0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93105 0.00000 0.00000 -0.00000 -0.00000 1.93105 A16 1.88965 -0.00000 -0.00000 -0.00000 -0.00000 1.88965 A17 1.90190 -0.00000 -0.00000 0.00000 0.00000 1.90190 A18 1.96151 -0.00000 -0.00000 -0.00000 -0.00000 1.96151 A19 1.87389 0.00000 0.00000 0.00000 0.00000 1.87389 A20 1.90506 0.00000 -0.00000 -0.00000 -0.00000 1.90506 A21 1.97114 0.00000 0.00000 -0.00000 -0.00000 1.97114 A22 2.00505 -0.00000 -0.00000 -0.00000 -0.00000 2.00505 A23 2.00655 -0.00000 -0.00000 -0.00000 -0.00000 2.00654 A24 2.12704 0.00000 0.00000 0.00000 0.00000 2.12704 A25 2.10826 -0.00000 0.00000 0.00000 0.00000 2.10826 A26 2.03172 0.00000 -0.00000 -0.00000 -0.00000 2.03172 A27 2.15129 -0.00000 -0.00000 -0.00000 -0.00000 2.15129 A28 1.94692 -0.00000 0.00000 0.00000 0.00000 1.94692 A29 2.08076 0.00000 0.00000 0.00000 0.00000 2.08076 A30 2.10293 -0.00000 -0.00000 -0.00000 -0.00000 2.10293 A31 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A32 2.08293 -0.00000 0.00000 0.00000 0.00000 2.08293 A33 2.09989 -0.00000 -0.00000 -0.00000 -0.00000 2.09989 A34 2.10750 -0.00000 -0.00000 -0.00000 -0.00000 2.10750 A35 2.07241 0.00000 0.00000 0.00000 0.00000 2.07241 A36 2.08696 0.00000 -0.00000 0.00000 -0.00000 2.08696 A37 2.03471 0.00000 0.00000 0.00000 0.00000 2.03471 A38 2.06157 0.00000 0.00000 0.00000 0.00000 2.06157 A39 2.17204 -0.00000 -0.00000 -0.00000 -0.00000 2.17204 A40 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 A41 2.05348 0.00000 -0.00000 -0.00000 -0.00000 2.05348 A42 2.11354 0.00000 0.00000 0.00000 0.00000 2.11355 A43 2.10864 -0.00000 -0.00000 -0.00000 -0.00000 2.10864 A44 2.18929 0.00000 0.00000 0.00000 0.00000 2.18929 A45 2.02630 -0.00000 -0.00000 -0.00000 -0.00000 2.02630 A46 2.14647 -0.00000 -0.00000 -0.00000 -0.00000 2.14647 A47 1.92983 0.00000 -0.00000 -0.00000 -0.00000 1.92983 A48 1.94079 -0.00000 0.00000 0.00000 0.00000 1.94079 A49 1.98896 0.00000 -0.00000 0.00000 0.00000 1.98896 A50 2.19489 0.00000 0.00000 0.00000 0.00000 2.19489 A51 2.09905 -0.00000 0.00000 -0.00000 -0.00000 2.09905 A52 1.93382 0.00000 -0.00000 0.00000 -0.00000 1.93382 A53 2.10020 -0.00000 -0.00000 -0.00000 -0.00000 2.10020 A54 2.24914 0.00000 0.00000 0.00000 0.00000 2.24914 A55 1.99344 -0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 -0.00000 -0.00000 -0.00000 -0.00000 2.07771 A57 2.21203 0.00000 -0.00000 0.00000 0.00000 2.21203 A58 2.12019 0.00000 -0.00000 0.00000 0.00000 2.12019 A59 2.08866 -0.00000 0.00000 -0.00000 0.00000 2.08866 A60 2.07433 0.00000 0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 0.00000 -0.00000 0.00000 0.00000 2.10874 A62 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A63 2.07288 -0.00000 -0.00000 0.00000 0.00000 2.07288 A64 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A65 2.09876 0.00000 -0.00000 -0.00000 -0.00000 2.09876 A66 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A67 2.09399 -0.00000 -0.00000 -0.00000 -0.00000 2.09399 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09528 -0.00000 -0.00000 -0.00000 -0.00000 2.09528 A70 2.09018 -0.00000 -0.00000 0.00000 0.00000 2.09018 A71 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A72 2.09932 0.00000 -0.00000 -0.00000 -0.00000 2.09932 A73 2.10883 0.00000 -0.00000 -0.00000 -0.00000 2.10883 A74 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A75 2.09791 -0.00000 -0.00000 -0.00000 -0.00000 2.09791 A76 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A77 3.14184 0.00000 -0.00000 0.00000 0.00000 3.14184 D1 0.00921 0.00000 0.00000 0.00000 0.00000 0.00921 D2 3.12518 0.00000 0.00000 0.00000 0.00000 3.12519 D3 -0.00784 -0.00000 -0.00000 -0.00000 -0.00000 -0.00784 D4 3.14003 0.00000 0.00000 -0.00000 -0.00000 3.14003 D5 -0.81324 -0.00000 -0.00000 -0.00000 -0.00001 -0.81324 D6 1.73356 0.00000 -0.00000 -0.00000 -0.00000 1.73356 D7 2.95455 0.00000 -0.00000 -0.00000 -0.00000 2.95455 D8 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D9 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D10 0.00769 -0.00000 -0.00000 -0.00000 -0.00000 0.00769 D11 -3.13187 -0.00000 0.00000 0.00000 0.00000 -3.13187 D12 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D13 3.12650 0.00000 0.00000 0.00000 0.00000 3.12650 D14 0.00525 -0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00506 -0.00000 0.00000 0.00000 0.00000 -0.00506 D17 3.13459 -0.00000 -0.00000 -0.00000 -0.00000 3.13459 D18 -3.12954 -0.00000 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0.00000 0.00000 0.00000 -0.92350 D37 2.85981 0.00000 -0.00000 0.00000 0.00000 2.85981 D38 1.55126 -0.00000 -0.00000 0.00000 0.00000 1.55126 D39 -0.03816 0.00000 -0.00000 -0.00000 -0.00000 -0.03816 D40 -2.56369 0.00000 -0.00000 -0.00000 -0.00000 -2.56369 D41 2.45035 0.00000 -0.00000 -0.00000 -0.00000 2.45035 D42 -0.07518 0.00000 -0.00000 0.00000 0.00000 -0.07518 D43 0.10051 -0.00000 -0.00000 -0.00000 -0.00000 0.10051 D44 2.67379 -0.00000 0.00000 0.00000 0.00000 2.67379 D45 -2.36171 -0.00000 0.00000 0.00000 0.00000 -2.36171 D46 0.21158 -0.00000 0.00000 0.00000 0.00000 0.21158 D47 -2.85276 0.00000 0.00000 0.00001 0.00001 -2.85275 D48 0.30328 0.00000 0.00000 0.00001 0.00001 0.30328 D49 -0.25742 0.00000 0.00000 0.00000 0.00000 -0.25741 D50 2.89862 -0.00000 -0.00000 0.00000 0.00000 2.89862 D51 2.32167 0.00000 0.00000 0.00001 0.00001 2.32168 D52 -0.80548 -0.00000 0.00000 0.00001 0.00001 -0.80547 D53 0.03071 -0.00000 -0.00000 -0.00001 -0.00001 0.03070 D54 3.04230 -0.00000 -0.00000 -0.00001 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-0.00000 -0.00000 2.69608 D73 2.76701 0.00000 0.00000 0.00000 0.00000 2.76701 D74 -0.24009 0.00000 0.00000 0.00000 0.00000 -0.24008 D75 -0.09112 -0.00000 -0.00000 -0.00001 -0.00001 -0.09113 D76 3.02337 -0.00000 -0.00000 -0.00001 -0.00001 3.02336 D77 1.24786 -0.00000 -0.00000 -0.00001 -0.00001 1.24785 D78 -1.92084 -0.00000 -0.00000 -0.00001 -0.00001 -1.92084 D79 -2.68773 -0.00000 -0.00000 -0.00001 -0.00001 -2.68774 D80 0.42676 -0.00000 -0.00000 -0.00001 -0.00001 0.42675 D81 0.00534 0.00000 0.00000 0.00000 0.00000 0.00534 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13557 D83 3.13998 -0.00000 -0.00000 0.00000 0.00000 3.13998 D84 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D85 3.14122 -0.00000 -0.00000 0.00001 0.00000 3.14123 D86 -0.00038 -0.00000 -0.00000 0.00000 0.00000 -0.00038 D87 -0.00108 -0.00000 -0.00000 0.00000 0.00000 -0.00107 D88 3.14050 -0.00000 -0.00000 0.00000 0.00000 3.14051 D89 -3.14150 -0.00000 -0.00000 -0.00000 -0.00000 -3.14150 D90 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D91 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D92 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.14151 -0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00023 -0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D98 3.14149 0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14120 D100 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D104 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D105 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-7.039732D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732996 5.276213 7.319069 2 9 0 -1.124210 7.878409 3.771798 3 9 0 3.834151 9.718473 3.960924 4 8 0 3.139140 5.677425 4.877607 5 1 0 3.376319 5.429708 3.957936 6 7 0 5.318614 7.406527 0.969545 7 7 0 4.495086 6.001977 2.519036 8 7 0 4.997054 7.113100 3.110127 9 7 0 2.016967 7.547541 8.471806 10 7 0 -0.448128 9.374184 15.437720 11 6 0 4.708254 6.228170 1.237133 12 6 0 5.478261 7.936428 2.169358 13 6 0 4.934062 7.260088 4.554959 14 6 0 3.530430 6.987303 5.059259 15 6 0 2.380812 8.044516 4.920499 16 6 0 1.044592 7.520269 4.566454 17 6 0 0.090861 8.347827 4.105451 18 6 0 0.283464 9.778358 4.193793 19 6 0 1.558933 10.217528 4.182581 20 6 0 2.589598 9.395874 4.384309 21 6 0 3.039588 7.615150 6.291357 22 6 0 2.290487 6.927908 7.363243 23 6 0 1.090008 5.482133 8.895550 24 6 0 1.333199 6.743670 9.357343 25 6 0 0.942603 7.293541 10.668629 26 6 0 0.246643 6.522432 11.606421 27 6 0 -0.113174 7.052119 12.832594 28 6 0 0.221102 8.374177 13.142842 29 6 0 0.916081 9.154773 12.215171 30 6 0 1.270768 8.614328 10.991104 31 6 0 -0.149276 8.927527 14.412515 32 1 0 4.413401 5.519021 0.476974 33 1 0 5.925092 8.892318 2.399090 34 1 0 0.837686 6.466685 4.694722 35 1 0 -0.579333 10.398588 4.430581 36 1 0 3.646644 8.420313 6.691224 37 1 0 0.580424 4.667287 9.387225 38 1 0 -0.020251 5.496182 11.383078 39 1 0 -0.652111 6.446665 13.551907 40 1 0 1.174986 10.179344 12.455905 41 1 0 1.809038 9.212606 10.267106 42 1 0 5.278734 8.256704 4.810837 43 1 0 5.595409 6.522608 5.016217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245778 0.000000 3 F 5.951947 5.292159 0.000000 4 O 2.845866 4.923749 4.201597 0.000000 5 H 3.744501 5.126943 4.313133 0.981535 0.000000 6 N 7.596799 7.041681 4.061658 4.797171 4.075636 7 N 5.585355 6.055319 4.040818 2.739850 1.910383 8 N 5.634130 6.204303 2.977275 2.938876 2.485834 9 N 2.562884 5.662733 5.325708 4.204149 5.167985 10 N 9.352174 11.780839 12.254522 11.749490 12.726772 11 C 6.837275 6.570042 4.512793 4.002311 3.132788 12 C 6.900962 6.794395 3.014712 4.231926 3.728380 13 C 4.671498 6.139896 2.757959 2.414678 2.476548 14 C 3.356388 4.910936 2.959371 1.379089 1.913834 15 C 3.719719 3.692192 2.415598 2.485965 2.958847 16 C 3.617538 2.337401 3.602833 2.807138 3.190249 17 C 4.739067 1.344647 3.988957 4.125443 4.396749 18 C 5.669022 2.401965 3.558819 5.043822 5.341548 19 C 5.855293 3.583222 2.339830 4.857227 5.126068 20 C 5.130126 4.058355 1.353601 3.791070 4.065857 21 C 2.869496 4.873879 3.238243 2.400704 3.214716 22 C 1.743802 5.045997 4.663252 2.909004 3.875532 23 C 1.714972 6.074351 7.058855 4.514527 5.441507 24 C 2.543193 6.206836 6.650230 4.946346 5.920678 25 C 3.989221 7.223577 7.696405 6.400980 7.377685 26 C 4.705708 8.068409 9.029868 7.372755 8.335960 27 C 6.079567 9.154397 10.069625 8.703399 9.673072 28 C 6.767535 9.480091 9.958357 9.170688 10.148289 29 C 6.299396 8.779661 8.772998 8.418657 9.386735 30 C 4.984025 7.641720 7.563961 7.034989 8.002537 31 C 8.197074 10.736667 11.212897 10.596760 11.574229 32 H 7.352400 6.862048 5.487151 4.584147 3.633265 33 H 7.406490 7.252930 2.737497 4.923425 4.573392 34 H 3.017616 2.587235 4.482342 2.439892 2.839513 35 H 6.318936 2.661238 4.490209 6.026297 6.368700 36 H 3.733846 5.619409 3.029013 3.327192 4.060499 37 H 2.444684 6.689551 8.096046 5.282429 6.154307 38 H 4.431527 8.051417 9.368699 7.234345 8.165405 39 H 6.775467 9.895620 11.082339 9.497831 10.454985 40 H 7.123142 9.273313 8.913376 9.030824 9.981001 41 H 4.918526 7.250728 6.642660 6.581290 7.521457 42 H 5.267525 6.497723 2.223947 3.351865 3.512624 43 H 4.666354 6.967069 3.798582 2.601307 2.690492 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184397 1.354974 0.000000 9 N 8.197846 6.630634 6.149574 0.000000 10 N 15.698888 14.237259 13.664994 7.611654 0.000000 11 C 1.353761 1.319045 2.091558 7.830981 15.431862 12 C 1.321300 2.197955 1.339580 7.200878 14.602694 13 C 3.608950 2.433212 1.453655 4.892215 12.323630 14 C 4.483203 2.890356 2.442524 3.774906 11.368315 15 C 4.964650 3.795938 3.315072 3.604324 10.971912 16 C 5.587303 4.289876 4.231859 4.024678 11.128775 17 C 6.168416 5.236117 5.156156 4.838946 11.391411 18 C 6.432269 5.899459 5.522306 5.126693 11.274949 19 C 5.688631 5.399930 4.754819 5.073074 11.463755 20 C 4.802671 4.316094 3.553933 4.522375 11.463252 21 C 5.793028 4.353298 3.768813 2.409291 9.945568 22 C 7.090698 5.402216 5.044680 1.299104 8.870257 23 C 9.187272 7.247394 7.169113 2.303199 7.766203 24 C 9.310106 7.570342 7.251760 1.377652 6.860300 25 C 10.641169 8.983548 8.579166 2.458619 5.385855 26 C 11.817345 10.044934 9.752041 3.743088 4.826391 27 C 13.052274 11.344969 10.983829 4.878464 3.505832 28 C 13.232919 11.694422 11.182817 5.072183 2.591206 29 C 12.202572 10.805759 10.184527 4.219944 3.506284 30 C 10.875454 9.433798 8.845829 2.835791 4.827461 31 C 14.591940 13.098999 12.550730 6.472171 1.157523 32 H 2.150516 2.099985 3.132927 8.589245 16.196316 33 H 2.149183 3.226976 2.128954 7.345730 14.520882 34 H 5.902454 4.280904 4.497681 4.101868 11.203521 35 H 7.464381 6.980968 6.605613 5.585763 11.055484 36 H 6.046558 4.896464 4.044338 2.566719 9.704546 37 H 10.040479 8.017356 8.055469 3.346268 7.734422 38 H 11.857258 9.960689 9.809663 4.102906 5.626908 39 H 13.960184 12.182595 11.890667 5.843229 3.488305 40 H 12.521767 11.278955 10.552423 4.848543 3.489126 41 H 10.100678 8.806565 8.111333 2.457393 5.644125 42 H 3.934452 3.309116 2.068716 4.954264 12.123381 43 H 4.151323 2.778070 2.083240 5.079058 12.379966 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481926 2.538637 0.000000 14 C 4.070896 3.611981 1.516217 0.000000 15 C 4.720517 4.144231 2.695929 1.567984 0.000000 16 C 5.116280 5.057339 3.898179 2.589652 1.478400 17 C 5.834424 5.739493 4.984157 3.819870 2.449525 18 C 6.397221 5.871708 5.300961 4.368273 2.816590 19 C 5.874425 4.961614 4.502956 3.884549 2.437620 20 C 4.942446 3.921781 3.176038 2.672440 1.468762 21 C 5.500304 4.800127 2.594259 1.467374 1.580378 22 C 6.623024 6.177010 3.871084 2.617122 2.687372 23 C 8.502919 8.397737 6.064537 4.789398 4.902348 24 C 8.808777 8.382801 6.024600 4.833292 4.740810 25 C 10.211183 9.655211 7.301358 6.185116 5.972722 26 C 11.292241 10.882434 8.499362 7.339257 7.181432 27 C 12.584902 12.072727 9.697272 8.585149 8.355002 28 C 12.902937 12.175660 9.859256 8.844173 8.507641 29 C 11.977600 11.100280 8.855103 7.920848 7.522656 30 C 10.613671 9.797232 7.528457 6.552868 6.197510 31 C 14.299399 13.510971 11.215707 10.236606 9.863033 32 H 1.080589 3.137188 4.464567 4.892118 5.500405 33 H 3.150956 1.079889 2.879946 4.054626 4.431500 34 H 5.195489 5.483844 4.174844 2.766731 2.218505 35 H 7.453125 6.918801 6.345327 5.377941 3.813677 36 H 5.973242 4.902677 2.750854 2.174934 2.208851 37 H 9.268189 9.315240 7.001969 5.728551 5.882067 38 H 11.217610 11.003684 8.618572 7.404152 7.350104 39 H 13.432606 13.013965 10.621302 9.482142 9.287247 40 H 12.407925 11.373737 9.223756 8.393308 7.924258 41 H 9.942471 8.981390 6.797553 5.919193 5.502506 42 H 4.148705 2.668295 1.085134 2.174778 2.907749 43 H 3.892969 3.180757 1.092710 2.117057 3.557949 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446140 0.000000 19 C 2.772565 2.378438 1.349006 0.000000 20 C 2.436825 2.723940 2.345388 1.333447 0.000000 21 C 2.638997 3.742992 4.083560 3.662192 2.647698 22 C 3.118521 4.179441 4.711541 4.633938 3.879996 23 C 4.785095 5.670586 6.419859 6.697458 6.157714 24 C 4.861998 5.630194 6.080586 6.236731 5.774409 25 C 6.107237 6.701663 6.966511 7.141315 6.828256 26 C 7.154966 7.721456 8.096263 8.395787 8.118190 27 C 8.359944 8.825163 9.067446 9.361543 9.174512 28 C 8.658044 9.038367 9.058758 9.245216 9.130473 29 C 7.822467 8.191441 8.070413 8.128051 8.011316 30 C 6.521062 6.991096 6.966576 7.000663 6.782320 31 C 10.017515 10.326145 10.263209 10.451490 10.406041 32 H 5.663719 6.312871 7.000934 6.629893 5.798579 33 H 5.513553 6.102982 5.986150 4.899017 3.914101 34 H 1.081343 2.108004 3.394889 3.853740 3.427201 35 H 3.307615 2.181855 1.088657 2.160201 3.324109 36 H 3.477844 4.397165 4.403683 3.725830 2.718625 37 H 5.620924 6.456250 7.292665 7.671439 7.171156 38 H 7.190075 7.817165 8.373476 8.753976 8.426249 39 H 9.207051 9.664468 9.977464 10.338878 10.161268 40 H 8.326531 8.617416 8.319742 8.282317 8.231987 41 H 5.995483 6.454918 6.287495 6.172023 5.937185 42 H 4.304651 5.236401 5.258222 4.251642 2.951455 43 H 4.680550 5.870346 6.284349 5.535388 4.205932 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219635 1.365236 0.000000 25 C 4.864287 3.588322 2.539043 1.474583 0.000000 26 C 6.102825 4.727184 3.023625 2.507569 1.399437 27 C 7.283178 5.975518 4.405998 3.776837 2.419854 28 C 7.447337 6.306966 5.211373 4.269112 2.794650 29 C 6.478525 5.512633 4.953627 3.762258 2.420057 30 C 5.120029 4.128585 3.772886 2.484439 1.398628 31 C 8.822947 7.722898 6.621440 5.702782 4.228332 32 H 6.331522 7.342508 9.050896 9.478837 10.911699 33 H 5.010692 6.458489 8.787002 8.609266 9.786039 34 H 2.952388 3.073169 4.322033 4.697052 6.031771 35 H 4.930173 5.374197 6.847933 6.425667 7.132380 36 H 1.084757 2.125568 4.475304 3.907857 4.939757 37 H 4.931712 3.482991 1.079534 2.208829 2.944551 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228583 6.869501 5.064283 4.650165 3.402000 40 H 6.932062 6.144216 5.894671 4.629252 3.402384 41 H 4.457881 3.726132 4.039134 2.673899 2.143534 42 H 2.759947 4.148505 6.475226 6.207032 7.351425 43 H 3.058080 4.073734 6.035765 6.087748 7.361569 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783512 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452470 1.433683 2.452539 3.717616 32 H 11.926160 13.247702 13.643734 12.776353 11.401929 33 H 11.074118 12.194466 12.175064 11.023363 9.775619 34 H 6.937148 8.214124 8.682709 7.986809 6.666661 35 H 8.197530 9.055936 8.980113 8.023913 7.046057 36 H 6.270655 7.329707 7.304782 6.205594 4.916441 37 H 2.911667 4.247243 5.289121 5.314835 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402930 3.867032 40 H 3.867357 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631895 9.740240 9.747602 8.640801 7.374781 43 H 8.487643 9.693505 9.917334 8.980498 7.666622 31 32 33 34 35 31 C 0.000000 32 H 15.054409 0.000000 33 H 13.461856 4.166398 0.000000 34 H 10.073001 5.610098 6.085666 0.000000 35 H 10.098910 8.023003 6.978779 4.187789 0.000000 36 H 8.618852 6.900892 4.882268 3.961430 5.184878 37 H 6.628397 9.737028 9.759631 5.032256 7.665583 38 H 4.579111 11.772888 11.295702 6.812638 8.525454 39 H 2.673605 14.052537 13.176728 8.981627 9.940904 40 H 2.673769 13.255215 11.196405 8.610086 8.217757 41 H 4.593547 10.782948 8.885391 6.287693 6.416845 42 H 11.050137 5.198661 2.576492 4.789631 6.248937 43 H 11.272775 4.796775 3.545923 4.768901 7.313934 36 37 38 39 40 36 H 0.000000 37 H 5.545748 0.000000 38 H 6.634014 2.243058 0.000000 39 H 8.333279 4.693602 2.450813 0.000000 40 H 6.514202 6.336645 4.950914 4.297953 0.000000 41 H 4.097738 4.789948 4.289929 4.949505 2.475368 42 H 2.495264 7.476721 8.882234 10.717158 8.887315 43 H 3.194467 6.906374 8.551380 10.578056 9.394723 41 42 43 41 H 0.000000 42 H 6.536315 0.000000 43 H 7.010316 1.774698 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): 0.3202116 0.0637647 0.0616383 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 2859.4096150683 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 920. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3308 319. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 920. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2504 1750. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000000999 0.000000105 -0.000000445 2 9 0.000000715 0.000002046 -0.000000408 3 9 0.000001431 -0.000000072 0.000000566 4 8 -0.000000398 0.000000082 -0.000000421 5 1 -0.000000395 0.000000129 -0.000000011 6 7 0.000000927 -0.000000172 0.000000616 7 7 0.000000268 -0.000000081 -0.000000036 8 7 0.000000491 -0.000000413 0.000000625 9 7 -0.000000292 -0.000000082 -0.000000117 10 7 -0.000001083 -0.000000178 0.000001024 11 6 0.000000168 0.000000011 -0.000000047 12 6 0.000000808 -0.000000307 0.000000316 13 6 0.000000388 -0.000000526 0.000000299 14 6 -0.000000264 -0.000000595 0.000000340 15 6 0.000000709 0.000000479 -0.000000047 16 6 0.000000391 0.000000969 -0.000000244 17 6 0.000000637 0.000000942 -0.000000189 18 6 0.000001358 0.000001606 0.000000128 19 6 0.000001696 0.000000873 0.000000518 20 6 0.000000768 -0.000000087 0.000000422 21 6 0.000000145 -0.000000056 0.000000034 22 6 -0.000000241 -0.000000198 -0.000000167 23 6 -0.000001103 -0.000000105 -0.000000569 24 6 -0.000000791 -0.000000201 -0.000000262 25 6 -0.000000655 -0.000000291 -0.000000234 26 6 -0.000001254 -0.000000213 -0.000000517 27 6 -0.000001168 -0.000000257 -0.000000317 28 6 -0.000000747 -0.000000448 -0.000000117 29 6 -0.000000262 -0.000000390 0.000000131 30 6 -0.000000162 -0.000000341 0.000000138 31 6 -0.000000166 -0.000000883 -0.000001400 32 1 0.000000150 0.000000281 0.000000015 33 1 0.000001268 -0.000000718 0.000000964 34 1 -0.000000070 0.000001031 -0.000000464 35 1 0.000001463 0.000001496 0.000000100 36 1 0.000000273 -0.000000581 0.000000490 37 1 -0.000001522 0.000000209 -0.000000794 38 1 -0.000001553 0.000000089 -0.000000734 39 1 -0.000001494 -0.000000114 -0.000000702 40 1 0.000000106 -0.000000673 0.000000300 41 1 0.000000072 -0.000000507 0.000000238 42 1 0.000000628 -0.000000873 0.000000654 43 1 -0.000000241 -0.000000987 0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002046 RMS 0.000000681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001241 RMS 0.000000120 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 124 160 208 210 211 220 DE= -3.05D-11 DEPred=-7.04D-12 R= 4.33D+00 Trust test= 4.33D+00 RLast= 4.05D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00014 0.00050 0.00162 0.00306 0.00445 Eigenvalues --- 0.00850 0.01289 0.01418 0.01519 0.01644 Eigenvalues --- 0.01749 0.01874 0.01893 0.01979 0.02029 Eigenvalues --- 0.02070 0.02109 0.02146 0.02169 0.02186 Eigenvalues --- 0.02224 0.02232 0.02242 0.02298 0.02365 Eigenvalues --- 0.02437 0.02504 0.02526 0.02646 0.02760 Eigenvalues --- 0.02811 0.03113 0.03541 0.03830 0.05084 Eigenvalues --- 0.05498 0.05500 0.06063 0.06478 0.06814 Eigenvalues --- 0.06912 0.07625 0.08373 0.09587 0.11550 Eigenvalues --- 0.12566 0.13006 0.15074 0.15659 0.15792 Eigenvalues --- 0.15849 0.15935 0.16001 0.16011 0.16093 Eigenvalues --- 0.16413 0.17301 0.18689 0.20009 0.20640 Eigenvalues --- 0.21870 0.22025 0.22394 0.22726 0.23654 Eigenvalues --- 0.23903 0.24069 0.24292 0.24387 0.24900 Eigenvalues --- 0.24965 0.25405 0.25592 0.26028 0.27855 Eigenvalues --- 0.28615 0.29127 0.29900 0.31261 0.31611 Eigenvalues --- 0.32870 0.32938 0.34227 0.34687 0.34884 Eigenvalues --- 0.35052 0.35266 0.35320 0.35370 0.35405 Eigenvalues --- 0.35480 0.35524 0.35596 0.35719 0.35880 Eigenvalues --- 0.35983 0.36069 0.36216 0.39815 0.40984 Eigenvalues --- 0.42332 0.42762 0.43822 0.46065 0.46156 Eigenvalues --- 0.46620 0.46995 0.48077 0.48651 0.49188 Eigenvalues --- 0.50357 0.51014 0.51445 0.52669 0.53849 Eigenvalues --- 0.54863 0.56425 0.57125 0.59409 0.60739 Eigenvalues --- 0.64373 0.65166 1.17084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-2.57787939D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.03345 0.83188 0.13467 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000828 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.24083 -0.00000 -0.00000 -0.00000 -0.00000 3.24083 R3 2.54102 -0.00000 -0.00000 -0.00000 -0.00000 2.54101 R4 2.55794 0.00000 0.00000 0.00000 0.00000 2.55794 R5 1.85483 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60610 -0.00000 -0.00000 0.00000 -0.00000 2.60610 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49689 0.00000 -0.00000 0.00000 -0.00000 2.49689 R9 2.56053 0.00000 0.00000 -0.00000 0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 -0.00000 -0.00000 2.49263 R11 2.53144 0.00000 0.00000 -0.00000 0.00000 2.53144 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60338 0.00000 0.00000 -0.00000 0.00000 2.60338 R15 2.18740 0.00000 0.00000 -0.00000 0.00000 2.18740 R16 2.04202 0.00000 -0.00000 0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 0.00000 0.00000 -0.00000 0.00000 2.86524 R19 2.05061 -0.00000 -0.00000 0.00000 0.00000 2.05061 R20 2.06492 -0.00000 -0.00000 0.00000 -0.00000 2.06492 R21 2.96306 -0.00000 -0.00000 -0.00000 -0.00000 2.96306 R22 2.77293 0.00000 -0.00000 0.00000 0.00000 2.77293 R23 2.79377 -0.00000 0.00000 0.00000 0.00000 2.79377 R24 2.77556 -0.00000 -0.00000 0.00000 -0.00000 2.77556 R25 2.98648 -0.00000 0.00000 0.00000 0.00000 2.98648 R26 2.54024 -0.00000 -0.00000 -0.00000 -0.00000 2.54024 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73281 0.00000 0.00000 0.00000 0.00000 2.73281 R29 2.54925 0.00000 -0.00000 -0.00000 -0.00000 2.54925 R30 2.05726 0.00000 -0.00000 -0.00000 -0.00000 2.05726 R31 2.51985 -0.00000 -0.00000 -0.00000 -0.00000 2.51985 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.04989 -0.00000 -0.00000 0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 -0.00000 0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 -0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 -0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 -0.00000 0.00000 2.64302 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R41 2.64280 -0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 -0.00000 -0.00000 0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70927 -0.00000 -0.00000 0.00000 0.00000 2.70927 R45 2.61590 0.00000 -0.00000 0.00000 -0.00000 2.61590 R46 2.04818 -0.00000 -0.00000 0.00000 -0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 0.00000 0.00000 -0.00000 0.00000 1.55364 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 0.00000 0.00000 0.00000 0.00000 1.79678 A4 1.79616 0.00000 0.00000 0.00000 0.00000 1.79616 A5 1.90786 -0.00000 -0.00000 -0.00000 -0.00000 1.90786 A6 2.09492 0.00000 -0.00000 0.00000 -0.00000 2.09492 A7 2.28028 0.00000 0.00000 -0.00000 0.00000 2.28028 A8 1.95486 -0.00000 -0.00000 -0.00000 -0.00000 1.95486 A9 1.99789 -0.00000 -0.00000 -0.00000 -0.00000 1.99789 A10 2.15941 0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12589 -0.00000 -0.00000 0.00000 -0.00000 2.12589 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21201 0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93105 -0.00000 0.00000 -0.00000 -0.00000 1.93105 A16 1.88965 0.00000 0.00000 0.00000 0.00000 1.88965 A17 1.90190 0.00000 -0.00000 0.00000 -0.00000 1.90190 A18 1.96151 0.00000 0.00000 -0.00000 0.00000 1.96151 A19 1.87389 -0.00000 -0.00000 0.00000 -0.00000 1.87389 A20 1.90506 -0.00000 0.00000 0.00000 0.00000 1.90506 A21 1.97114 -0.00000 0.00000 -0.00000 0.00000 1.97114 A22 2.00505 0.00000 0.00000 -0.00000 0.00000 2.00505 A23 2.00654 0.00000 0.00000 -0.00000 0.00000 2.00654 A24 2.12704 -0.00000 -0.00000 0.00000 -0.00000 2.12704 A25 2.10826 0.00000 -0.00000 0.00000 -0.00000 2.10826 A26 2.03172 -0.00000 0.00000 0.00000 0.00000 2.03172 A27 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A28 1.94692 -0.00000 -0.00000 -0.00000 -0.00000 1.94692 A29 2.08076 -0.00000 -0.00000 0.00000 -0.00000 2.08076 A30 2.10293 0.00000 -0.00000 -0.00000 -0.00000 2.10293 A31 2.10028 -0.00000 -0.00000 -0.00000 -0.00000 2.10028 A32 2.08293 0.00000 -0.00000 0.00000 -0.00000 2.08293 A33 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10750 0.00000 0.00000 -0.00000 0.00000 2.10750 A35 2.07241 -0.00000 -0.00000 0.00000 -0.00000 2.07241 A36 2.08696 -0.00000 -0.00000 -0.00000 -0.00000 2.08696 A37 2.03471 -0.00000 -0.00000 -0.00000 -0.00000 2.03471 A38 2.06157 -0.00000 -0.00000 0.00000 -0.00000 2.06157 A39 2.17204 0.00000 0.00000 0.00000 0.00000 2.17204 A40 2.12815 -0.00000 -0.00000 0.00000 -0.00000 2.12815 A41 2.05348 -0.00000 0.00000 0.00000 0.00000 2.05348 A42 2.11355 -0.00000 -0.00000 0.00000 -0.00000 2.11354 A43 2.10864 0.00000 0.00000 -0.00000 -0.00000 2.10864 A44 2.18929 -0.00000 -0.00000 0.00000 -0.00000 2.18929 A45 2.02630 0.00000 0.00000 0.00000 0.00000 2.02630 A46 2.14647 0.00000 0.00000 0.00000 0.00000 2.14647 A47 1.92983 -0.00000 0.00000 -0.00000 0.00000 1.92983 A48 1.94079 -0.00000 -0.00000 -0.00000 -0.00000 1.94079 A49 1.98896 -0.00000 -0.00000 0.00000 -0.00000 1.98896 A50 2.19489 -0.00000 -0.00000 0.00000 -0.00000 2.19489 A51 2.09905 0.00000 0.00000 -0.00000 0.00000 2.09905 A52 1.93382 -0.00000 -0.00000 0.00000 0.00000 1.93382 A53 2.10020 0.00000 0.00000 -0.00000 0.00000 2.10020 A54 2.24914 -0.00000 -0.00000 -0.00000 -0.00000 2.24914 A55 1.99344 0.00000 0.00000 -0.00000 0.00000 1.99344 A56 2.07771 0.00000 0.00000 -0.00000 0.00000 2.07771 A57 2.21203 -0.00000 -0.00000 0.00000 -0.00000 2.21203 A58 2.12019 -0.00000 -0.00000 0.00000 -0.00000 2.12019 A59 2.08866 0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 -0.00000 0.00000 -0.00000 0.00000 2.07433 A61 2.10874 -0.00000 -0.00000 0.00000 0.00000 2.10874 A62 2.10157 0.00000 0.00000 -0.00000 0.00000 2.10157 A63 2.07288 -0.00000 -0.00000 -0.00000 -0.00000 2.07288 A64 2.09030 -0.00000 -0.00000 -0.00000 -0.00000 2.09030 A65 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A66 2.09412 0.00000 0.00000 -0.00000 0.00000 2.09412 A67 2.09399 0.00000 0.00000 -0.00000 0.00000 2.09399 A68 2.09391 -0.00000 -0.00000 0.00000 -0.00000 2.09391 A69 2.09528 -0.00000 0.00000 0.00000 0.00000 2.09528 A70 2.09018 -0.00000 -0.00000 -0.00000 -0.00000 2.09018 A71 2.09368 0.00000 0.00000 -0.00000 0.00000 2.09368 A72 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07645 -0.00000 -0.00000 -0.00000 -0.00000 2.07645 A75 2.09791 0.00000 0.00000 -0.00000 0.00000 2.09791 A76 3.14156 -0.00000 -0.00000 -0.00000 -0.00000 3.14156 A77 3.14184 -0.00000 -0.00000 -0.00000 -0.00000 3.14184 D1 0.00921 -0.00000 -0.00000 -0.00000 -0.00000 0.00921 D2 3.12519 -0.00000 -0.00000 0.00000 -0.00000 3.12518 D3 -0.00784 0.00000 0.00000 -0.00000 0.00000 -0.00784 D4 3.14003 -0.00000 0.00000 0.00000 0.00000 3.14003 D5 -0.81324 0.00000 0.00000 -0.00000 0.00000 -0.81324 D6 1.73356 -0.00000 0.00000 -0.00000 0.00000 1.73356 D7 2.95455 0.00000 0.00000 -0.00000 0.00000 2.95455 D8 -0.00820 -0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D9 3.13399 -0.00000 -0.00000 -0.00000 -0.00000 3.13399 D10 0.00769 0.00000 0.00000 -0.00000 0.00000 0.00769 D11 -3.13187 0.00000 -0.00000 0.00000 -0.00000 -3.13187 D12 -0.00009 -0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D13 3.12650 -0.00000 -0.00000 0.00000 -0.00000 3.12650 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00525 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00506 0.00000 -0.00000 0.00000 -0.00000 -0.00506 D17 3.13459 0.00000 0.00000 0.00000 0.00000 3.13459 D18 -3.12954 0.00000 0.00000 -0.00000 0.00000 -3.12954 D19 0.01011 0.00000 0.00000 -0.00000 0.00000 0.01011 D20 -0.87100 0.00000 -0.00000 0.00000 -0.00000 -0.87100 D21 -3.02768 0.00000 -0.00000 0.00000 -0.00000 -3.02768 D22 1.18541 -0.00000 -0.00000 0.00000 -0.00000 1.18541 D23 2.25194 -0.00000 -0.00000 0.00000 -0.00000 2.25193 D24 0.09526 -0.00000 -0.00001 0.00000 -0.00000 0.09526 D25 -1.97484 -0.00000 -0.00001 0.00000 -0.00000 -1.97484 D26 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D27 -3.12539 0.00000 0.00000 0.00000 0.00000 -3.12539 D28 0.00161 0.00000 0.00000 -0.00000 0.00000 0.00162 D29 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D30 1.14999 -0.00000 -0.00000 0.00000 -0.00000 1.14998 D31 -1.34989 -0.00000 -0.00000 0.00000 -0.00000 -1.34989 D32 -2.65845 0.00000 -0.00000 0.00000 -0.00000 -2.65845 D33 -3.01855 -0.00000 -0.00000 0.00000 -0.00000 -3.01855 D34 0.76476 -0.00000 -0.00000 0.00000 0.00000 0.76476 D35 -0.54380 0.00000 -0.00000 0.00000 -0.00000 -0.54380 D36 -0.92350 0.00000 -0.00000 0.00000 -0.00000 -0.92350 D37 2.85981 0.00000 -0.00000 0.00000 -0.00000 2.85981 D38 1.55126 0.00000 -0.00000 0.00000 -0.00000 1.55126 D39 -0.03816 -0.00000 0.00000 -0.00000 0.00000 -0.03816 D40 -2.56369 -0.00000 -0.00000 -0.00000 -0.00000 -2.56369 D41 2.45035 -0.00000 0.00000 -0.00000 0.00000 2.45035 D42 -0.07518 -0.00000 -0.00000 -0.00000 -0.00000 -0.07518 D43 0.10051 0.00000 0.00000 0.00000 0.00000 0.10051 D44 2.67379 0.00000 -0.00000 0.00000 0.00000 2.67379 D45 -2.36171 0.00000 -0.00000 0.00000 0.00000 -2.36171 D46 0.21158 0.00000 -0.00000 0.00000 -0.00000 0.21158 D47 -2.85275 -0.00000 -0.00001 -0.00000 -0.00001 -2.85276 D48 0.30328 -0.00000 -0.00000 -0.00000 -0.00001 0.30328 D49 -0.25741 -0.00000 -0.00000 -0.00000 -0.00000 -0.25742 D50 2.89862 0.00000 -0.00000 -0.00000 -0.00000 2.89862 D51 2.32168 -0.00000 -0.00001 -0.00000 -0.00001 2.32167 D52 -0.80547 -0.00000 -0.00001 -0.00000 -0.00001 -0.80548 D53 0.03070 0.00000 0.00001 0.00000 0.00001 0.03071 D54 3.04229 0.00000 0.00001 0.00000 0.00001 3.04230 D55 -2.52081 0.00000 0.00000 0.00000 0.00000 -2.52081 D56 0.49078 0.00000 0.00000 0.00000 0.00000 0.49078 D57 1.19137 0.00000 0.00001 0.00000 0.00001 1.19138 D58 -2.08022 0.00000 0.00001 0.00000 0.00001 -2.08021 D59 -0.21488 0.00000 0.00000 0.00000 0.00000 -0.21487 D60 -2.56671 0.00000 0.00000 0.00000 0.00000 -2.56671 D61 2.31336 0.00000 0.00000 -0.00000 0.00000 2.31336 D62 -0.03848 0.00000 -0.00000 -0.00000 -0.00000 -0.03848 D63 3.13313 0.00000 0.00000 0.00000 0.00000 3.13313 D64 -0.20401 0.00000 0.00000 0.00000 0.00000 -0.20400 D65 -0.02304 0.00000 0.00000 0.00000 0.00000 -0.02304 D66 2.92301 -0.00000 0.00000 0.00000 0.00000 2.92301 D67 -2.84901 -0.00000 0.00000 0.00000 0.00000 -2.84901 D68 0.46869 -0.00000 -0.00000 0.00000 0.00000 0.46869 D69 0.48420 0.00000 -0.00000 0.00000 0.00000 0.48420 D70 -2.48129 0.00000 -0.00000 0.00000 -0.00000 -2.48129 D71 -0.25702 -0.00000 0.00000 -0.00000 0.00000 -0.25702 D72 2.69608 -0.00000 0.00000 -0.00000 0.00000 2.69608 D73 2.76701 0.00000 -0.00000 -0.00000 -0.00000 2.76701 D74 -0.24008 -0.00000 -0.00000 -0.00000 -0.00000 -0.24008 D75 -0.09113 0.00000 0.00001 -0.00000 0.00001 -0.09113 D76 3.02336 0.00000 0.00001 -0.00000 0.00000 3.02336 D77 1.24785 0.00000 0.00001 -0.00000 0.00001 1.24785 D78 -1.92084 0.00000 0.00000 -0.00000 0.00000 -1.92084 D79 -2.68774 0.00000 0.00001 -0.00000 0.00001 -2.68773 D80 0.42675 0.00000 0.00001 -0.00000 0.00000 0.42676 D81 0.00534 -0.00000 -0.00000 0.00000 -0.00000 0.00534 D82 -3.13557 -0.00000 -0.00000 -0.00000 -0.00000 -3.13558 D83 3.13998 0.00000 -0.00000 -0.00000 -0.00000 3.13998 D84 -0.00094 -0.00000 -0.00000 -0.00000 -0.00000 -0.00094 D85 3.14123 -0.00000 -0.00001 0.00000 -0.00000 3.14122 D86 -0.00038 0.00000 -0.00000 0.00000 -0.00000 -0.00038 D87 -0.00107 0.00000 -0.00000 0.00000 -0.00000 -0.00108 D88 3.14051 0.00000 -0.00000 0.00000 -0.00000 3.14050 D89 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D90 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D91 0.00010 0.00000 -0.00000 -0.00000 -0.00000 0.00010 D92 -3.14133 -0.00000 -0.00000 0.00000 -0.00000 -3.14133 D93 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D94 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D95 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D96 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D98 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14120 0.00000 0.00000 0.00000 0.00000 3.14121 D100 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D101 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14158 0.00000 0.00000 -0.00000 0.00000 3.14158 D104 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 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=-2.112450D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733009 5.276209 7.319073 2 9 0 -1.124212 7.878420 3.771813 3 9 0 3.834152 9.718471 3.960915 4 8 0 3.139141 5.677425 4.877607 5 1 0 3.376320 5.429708 3.957937 6 7 0 5.318606 7.406523 0.969540 7 7 0 4.495085 6.001973 2.519035 8 7 0 4.997053 7.113097 3.110124 9 7 0 2.016970 7.547541 8.471805 10 7 0 -0.448151 9.374185 15.437712 11 6 0 4.708247 6.228165 1.237131 12 6 0 5.478257 7.936425 2.169352 13 6 0 4.934063 7.260087 4.554955 14 6 0 3.530431 6.987303 5.059258 15 6 0 2.380815 8.044516 4.920498 16 6 0 1.044593 7.520273 4.566457 17 6 0 0.090862 8.347834 4.105462 18 6 0 0.283468 9.778365 4.193808 19 6 0 1.558937 10.217532 4.182591 20 6 0 2.589601 9.395875 4.384310 21 6 0 3.039592 7.615151 6.291357 22 6 0 2.290493 6.927908 7.363243 23 6 0 1.090021 5.482129 8.895554 24 6 0 1.333206 6.743668 9.357344 25 6 0 0.942606 7.293540 10.668628 26 6 0 0.246645 6.522430 11.606420 27 6 0 -0.113176 7.052119 12.832591 28 6 0 0.221094 8.374178 13.142837 29 6 0 0.916073 9.154774 12.215167 30 6 0 1.270766 8.614329 10.991102 31 6 0 -0.149291 8.927529 14.412508 32 1 0 4.413391 5.519015 0.476974 33 1 0 5.925088 8.892315 2.399083 34 1 0 0.837686 6.466688 4.694721 35 1 0 -0.579328 10.398595 4.430604 36 1 0 3.646647 8.420313 6.691224 37 1 0 0.580442 4.667282 9.387230 38 1 0 -0.020246 5.496180 11.383077 39 1 0 -0.652114 6.446664 13.551903 40 1 0 1.174973 10.179348 12.455900 41 1 0 1.809036 9.212606 10.267105 42 1 0 5.278737 8.256703 4.810832 43 1 0 5.595410 6.522606 5.016213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245786 0.000000 3 F 5.951950 5.292157 0.000000 4 O 2.845863 4.923753 4.201597 0.000000 5 H 3.744498 5.126951 4.313132 0.981535 0.000000 6 N 7.596795 7.041685 4.061653 4.797169 4.075633 7 N 5.585352 6.055328 4.040817 2.739849 1.910382 8 N 5.634127 6.204309 2.977274 2.938875 2.485832 9 N 2.562884 5.662724 5.325713 4.204149 5.167984 10 N 9.352174 11.780813 12.254530 11.749490 12.726771 11 C 6.837271 6.570049 4.512790 4.002308 3.132786 12 C 6.900960 6.794398 3.014708 4.231924 3.728378 13 C 4.671495 6.139898 2.757960 2.414678 2.476546 14 C 3.356387 4.910938 2.959372 1.379088 1.913834 15 C 3.719722 3.692192 2.415598 2.485964 2.958848 16 C 3.617545 2.337401 3.602832 2.807139 3.190252 17 C 4.739073 1.344647 3.988955 4.125445 4.396756 18 C 5.669026 2.401965 3.558818 5.043824 5.341554 19 C 5.855296 3.583222 2.339830 4.857228 5.126072 20 C 5.130130 4.058354 1.353602 3.791069 4.065858 21 C 2.869496 4.873877 3.238247 2.400704 3.214716 22 C 1.743802 5.045994 4.663257 2.909003 3.875531 23 C 1.714972 6.074353 7.058860 4.514524 5.441505 24 C 2.543192 6.206829 6.650236 4.946344 5.920676 25 C 3.989221 7.223565 7.696412 6.400978 7.377684 26 C 4.705708 8.068396 9.029874 7.372753 8.335958 27 C 6.079567 9.154380 10.069631 8.703397 9.673070 28 C 6.767535 9.480070 9.958364 9.170687 10.148288 29 C 6.299396 8.779640 8.773005 8.418656 9.386735 30 C 4.984026 7.641703 7.563968 7.034988 8.002536 31 C 8.197073 10.736642 11.212903 10.596759 11.574228 32 H 7.352395 6.862056 5.487148 4.584144 3.633262 33 H 7.406487 7.252931 2.737493 4.923424 4.573389 34 H 3.017626 2.587236 4.482340 2.439893 2.839515 35 H 6.318939 2.661237 4.490210 6.026298 6.368705 36 H 3.733844 5.619405 3.029020 3.327192 4.060500 37 H 2.444684 6.689557 8.096051 5.282427 6.154304 38 H 4.431526 8.051407 9.368704 7.234343 8.165402 39 H 6.775467 9.895604 11.082345 9.497829 10.454983 40 H 7.123143 9.273289 8.913384 9.030824 9.981001 41 H 4.918526 7.250711 6.642667 6.581290 7.521456 42 H 5.267522 6.497724 2.223950 3.351866 3.512623 43 H 4.666348 6.967071 3.798583 2.601307 2.690489 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197845 6.630634 6.149574 0.000000 10 N 15.698890 14.237260 13.664998 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830979 15.431862 12 C 1.321300 2.197955 1.339581 7.200878 14.602699 13 C 3.608950 2.433212 1.453655 4.892216 12.323637 14 C 4.483202 2.890356 2.442524 3.774906 11.368317 15 C 4.964647 3.795937 3.315072 3.604324 10.971912 16 C 5.587301 4.289878 4.231860 4.024675 11.128767 17 C 6.168418 5.236124 5.156160 4.838937 11.391392 18 C 6.432275 5.899468 5.522311 5.126682 11.274927 19 C 5.688636 5.399937 4.754823 5.073067 11.463741 20 C 4.802670 4.316096 3.553934 4.522374 11.463250 21 C 5.793027 4.353299 3.768814 2.409291 9.945570 22 C 7.090697 5.402215 5.044679 1.299104 8.870258 23 C 9.187269 7.247391 7.169111 2.303199 7.766203 24 C 9.310104 7.570340 7.251760 1.377652 6.860300 25 C 10.641168 8.983547 8.579166 2.458619 5.385856 26 C 11.817344 10.044932 9.752041 3.743088 4.826390 27 C 13.052273 11.344968 10.983830 4.878465 3.505831 28 C 13.232919 11.694422 11.182819 5.072183 2.591207 29 C 12.202573 10.805760 10.184530 4.219944 3.506286 30 C 10.875454 9.433798 8.845831 2.835792 4.827462 31 C 14.591941 13.098999 12.550733 6.472171 1.157524 32 H 2.150516 2.099985 3.132928 8.589242 16.196314 33 H 2.149183 3.226976 2.128954 7.345731 14.520889 34 H 5.902449 4.280903 4.497680 4.101868 11.203515 35 H 7.464388 6.980977 6.605618 5.585748 11.055453 36 H 6.046560 4.896465 4.044340 2.566719 9.704550 37 H 10.040475 8.017352 8.055466 3.346268 7.734421 38 H 11.857255 9.960687 9.809662 4.102906 5.626907 39 H 13.960182 12.182593 11.890668 5.843230 3.488303 40 H 12.521769 11.278957 10.552427 4.848543 3.489129 41 H 10.100680 8.806566 8.111336 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954266 12.123389 43 H 4.151324 2.778070 2.083239 5.079059 12.379974 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070895 3.611981 1.516217 0.000000 15 C 4.720515 4.144229 2.695928 1.567984 0.000000 16 C 5.116279 5.057338 3.898180 2.589653 1.478400 17 C 5.834430 5.739495 4.984159 3.819870 2.449525 18 C 6.397229 5.871712 5.300962 4.368273 2.816590 19 C 5.874431 4.961617 4.502956 3.884548 2.437619 20 C 4.942447 3.921780 3.176037 2.672440 1.468762 21 C 5.500303 4.800127 2.594259 1.467374 1.580378 22 C 6.623022 6.177009 3.871084 2.617122 2.687373 23 C 8.502915 8.397735 6.064535 4.789396 4.902351 24 C 8.808774 8.382800 6.024600 4.833292 4.740812 25 C 10.211181 9.655212 7.301359 6.185116 5.972722 26 C 11.292238 10.882434 8.499363 7.339257 7.181433 27 C 12.584900 12.072728 9.697274 8.585149 8.355002 28 C 12.902936 12.175662 9.859259 8.844173 8.507640 29 C 11.977600 11.100283 8.855107 7.920848 7.522655 30 C 10.613671 9.797234 7.528460 6.552868 6.197510 31 C 14.299398 13.510974 11.215712 10.236607 9.863032 32 H 1.080589 3.137188 4.464567 4.892117 5.500402 33 H 3.150956 1.079889 2.879946 4.054625 4.431498 34 H 5.195485 5.483840 4.174844 2.766731 2.218505 35 H 7.453134 6.918806 6.345328 5.377940 3.813677 36 H 5.973244 4.902679 2.750856 2.174935 2.208852 37 H 9.268185 9.315237 7.001966 5.728550 5.882070 38 H 11.217606 11.003684 8.618573 7.404151 7.350105 39 H 13.432603 13.013965 10.621304 9.482142 9.287246 40 H 12.407926 11.373742 9.223761 8.393310 7.924256 41 H 9.942472 8.981393 6.797557 5.919194 5.502506 42 H 4.148706 2.668296 1.085134 2.174779 2.907748 43 H 3.892970 3.180758 1.092710 2.117057 3.557947 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446141 0.000000 19 C 2.772564 2.378438 1.349006 0.000000 20 C 2.436825 2.723940 2.345388 1.333446 0.000000 21 C 2.638997 3.742989 4.083556 3.662188 2.647697 22 C 3.118521 4.179438 4.711536 4.633934 3.879996 23 C 4.785099 5.670587 6.419859 6.697458 6.157717 24 C 4.861997 5.630189 6.080579 6.236726 5.774410 25 C 6.107234 6.701653 6.966499 7.141307 6.828255 26 C 7.154963 7.721446 8.096251 8.395780 8.118190 27 C 8.359939 8.825151 9.067431 9.361533 9.174511 28 C 8.658037 9.038351 9.058739 9.245203 9.130471 29 C 7.822460 8.191424 8.070393 8.128038 8.011314 30 C 6.521057 6.991082 6.966559 7.000652 6.782319 31 C 10.017507 10.326127 10.263187 10.451475 10.406038 32 H 5.663718 6.312876 7.000942 6.629900 5.798579 33 H 5.513551 6.102982 5.986152 4.899018 3.914099 34 H 1.081342 2.108004 3.394890 3.853740 3.427200 35 H 3.307615 2.181855 1.088657 2.160202 3.324110 36 H 3.477844 4.397162 4.403677 3.725824 2.718625 37 H 5.620930 6.456255 7.292668 7.671441 7.171160 38 H 7.190073 7.817158 8.373466 8.753970 8.426249 39 H 9.207046 9.664456 9.977449 10.338869 10.161267 40 H 8.326523 8.617398 8.319719 8.282301 8.231984 41 H 5.995478 6.454904 6.287477 6.172012 5.937184 42 H 4.304651 5.236401 5.258221 4.251640 2.951454 43 H 4.680550 5.870347 6.284349 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864287 3.588322 2.539043 1.474583 0.000000 26 C 6.102826 4.727184 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447337 6.306966 5.211372 4.269111 2.794650 29 C 6.478526 5.512633 4.953627 3.762258 2.420057 30 C 5.120030 4.128586 3.772886 2.484439 1.398628 31 C 8.822947 7.722899 6.621440 5.702782 4.228332 32 H 6.331521 7.342505 9.050891 9.478833 10.911696 33 H 5.010692 6.458488 8.787000 8.609267 9.786041 34 H 2.952389 3.073171 4.322039 4.697053 6.031771 35 H 4.930167 5.374189 6.847930 6.425656 7.132363 36 H 1.084756 2.125568 4.475303 3.907857 4.939757 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228584 6.869501 5.064282 4.650165 3.402000 40 H 6.932063 6.144216 5.894671 4.629253 3.402384 41 H 4.457881 3.726132 4.039133 2.673899 2.143534 42 H 2.759947 4.148505 6.475225 6.207033 7.351427 43 H 3.058079 4.073732 6.035760 6.087747 7.361570 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397462 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452470 1.433683 2.452539 3.717616 32 H 11.926155 13.247697 13.643731 12.776351 11.401927 33 H 11.074120 12.194468 12.175068 11.023367 9.775623 34 H 6.937147 8.214122 8.682705 7.986805 6.666658 35 H 8.197513 9.055915 8.980086 8.023885 7.046034 36 H 6.270656 7.329708 7.304783 6.205595 4.916442 37 H 2.911666 4.247242 5.289120 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631897 9.740244 9.747607 8.640806 7.374785 43 H 8.487644 9.693508 9.917338 8.980503 7.666625 31 32 33 34 35 31 C 0.000000 32 H 15.054405 0.000000 33 H 13.461861 4.166399 0.000000 34 H 10.072995 5.610093 6.085662 0.000000 35 H 10.098880 8.023013 6.978781 4.187789 0.000000 36 H 8.618853 6.900893 4.882270 3.961431 5.184870 37 H 6.628396 9.737022 9.759629 5.032264 7.665583 38 H 4.579111 11.772882 11.295702 6.812639 8.525440 39 H 2.673605 14.052531 13.176730 8.981625 9.940883 40 H 2.673769 13.255214 11.196411 8.610081 8.217726 41 H 4.593547 10.782947 8.885395 6.287690 6.416821 42 H 11.050143 5.198662 2.576492 4.789631 6.248936 43 H 11.272781 4.796775 3.545924 4.768901 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634015 2.243057 0.000000 39 H 8.333280 4.693602 2.450813 0.000000 40 H 6.514204 6.336645 4.950915 4.297953 0.000000 41 H 4.097739 4.789948 4.289929 4.949505 2.475368 42 H 2.495267 7.476719 8.882235 10.717161 8.887322 43 H 3.194468 6.906368 8.551380 10.578059 9.394730 41 42 43 41 H 0.000000 42 H 6.536320 0.000000 43 H 7.010320 1.774698 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): 0.3202119 0.0637647 0.0616383 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 2859.4097212287 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000004 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 66. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 3323 3216. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 66. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2225 2132. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000001009 0.000000135 -0.000000508 2 9 0.000000632 0.000001916 -0.000000482 3 9 0.000001285 -0.000000123 0.000000721 4 8 -0.000000427 0.000000011 -0.000000226 5 1 -0.000000401 0.000000057 -0.000000223 6 7 0.000000885 -0.000000164 0.000000475 7 7 0.000000016 -0.000000093 0.000000093 8 7 0.000000409 -0.000000441 0.000000383 9 7 -0.000000196 -0.000000251 -0.000000078 10 7 -0.000000603 -0.000000529 -0.000000027 11 6 0.000000418 0.000000097 0.000000151 12 6 0.000000883 -0.000000440 0.000000552 13 6 0.000000233 -0.000000664 0.000000382 14 6 0.000000046 -0.000000250 0.000000127 15 6 0.000000488 0.000000426 0.000000144 16 6 0.000000353 0.000000899 -0.000000162 17 6 0.000000745 0.000001353 -0.000000191 18 6 0.000001301 0.000001237 0.000000076 19 6 0.000001555 0.000000766 0.000000379 20 6 0.000001155 0.000000261 0.000000421 21 6 0.000000114 -0.000000226 0.000000142 22 6 -0.000000321 -0.000000133 -0.000000120 23 6 -0.000001191 0.000000038 -0.000000590 24 6 -0.000000763 -0.000000156 -0.000000275 25 6 -0.000000739 -0.000000210 -0.000000249 26 6 -0.000001198 -0.000000124 -0.000000488 27 6 -0.000001158 -0.000000174 -0.000000456 28 6 -0.000000661 -0.000000387 -0.000000153 29 6 -0.000000227 -0.000000534 0.000000136 30 6 -0.000000253 -0.000000393 0.000000065 31 6 -0.000000691 -0.000000583 -0.000000217 32 1 0.000000199 0.000000318 -0.000000030 33 1 0.000001255 -0.000000644 0.000000855 34 1 -0.000000101 0.000000955 -0.000000417 35 1 0.000001511 0.000001590 0.000000079 36 1 0.000000362 -0.000000572 0.000000392 37 1 -0.000001588 0.000000170 -0.000000812 38 1 -0.000001561 0.000000026 -0.000000751 39 1 -0.000001516 -0.000000130 -0.000000672 40 1 0.000000162 -0.000000670 0.000000335 41 1 0.000000118 -0.000000493 0.000000245 42 1 0.000000601 -0.000000848 0.000000622 43 1 -0.000000121 -0.000001022 0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001916 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000034 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 124 160 208 210 211 221 DE= 2.55D-11 DEPred=-2.11D-11 R=-1.21D+00 Trust test=-1.21D+00 RLast= 3.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00009 0.00102 0.00275 0.00323 0.00475 Eigenvalues --- 0.00889 0.01267 0.01407 0.01524 0.01723 Eigenvalues --- 0.01782 0.01875 0.01898 0.01990 0.02029 Eigenvalues --- 0.02075 0.02109 0.02149 0.02170 0.02187 Eigenvalues --- 0.02224 0.02232 0.02248 0.02297 0.02375 Eigenvalues --- 0.02438 0.02505 0.02526 0.02637 0.02766 Eigenvalues --- 0.02893 0.03132 0.03539 0.03849 0.05338 Eigenvalues --- 0.05503 0.05540 0.06062 0.06458 0.06818 Eigenvalues --- 0.06996 0.07594 0.08350 0.09561 0.11617 Eigenvalues --- 0.12553 0.12930 0.14965 0.15655 0.15801 Eigenvalues --- 0.15849 0.15930 0.16001 0.16012 0.16098 Eigenvalues --- 0.16421 0.17291 0.18950 0.19981 0.20730 Eigenvalues --- 0.21789 0.22019 0.22410 0.22714 0.23642 Eigenvalues --- 0.23943 0.24083 0.24225 0.24408 0.24967 Eigenvalues --- 0.25043 0.25447 0.25717 0.26038 0.28176 Eigenvalues --- 0.28609 0.29155 0.29905 0.31144 0.31680 Eigenvalues --- 0.32818 0.33564 0.34225 0.34615 0.34884 Eigenvalues --- 0.35051 0.35252 0.35326 0.35389 0.35422 Eigenvalues --- 0.35480 0.35560 0.35596 0.35732 0.35889 Eigenvalues --- 0.35985 0.36082 0.36274 0.39888 0.40895 Eigenvalues --- 0.42125 0.42760 0.43295 0.46057 0.46200 Eigenvalues --- 0.46610 0.46995 0.48185 0.48915 0.49174 Eigenvalues --- 0.50272 0.50997 0.51436 0.52631 0.53853 Eigenvalues --- 0.54984 0.56431 0.56773 0.59202 0.60859 Eigenvalues --- 0.64395 0.65658 1.17590 Eigenvalue 1 is 8.82D-05 Eigenvector: D87 D85 D88 D86 D57 1 0.44594 0.43174 0.42463 0.41043 -0.15348 D58 D53 D54 D51 D52 1 -0.15168 -0.14864 -0.14685 0.13019 0.12464 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-3.27360669D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63077 0.36923 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001417 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 -0.00000 0.00000 0.00000 3.29531 R2 3.24083 0.00000 0.00000 -0.00000 -0.00000 3.24083 R3 2.54101 -0.00000 0.00000 -0.00000 -0.00000 2.54101 R4 2.55794 -0.00000 -0.00000 0.00000 0.00000 2.55794 R5 1.85483 0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60610 -0.00000 0.00000 -0.00000 -0.00000 2.60610 R7 2.55824 -0.00000 -0.00000 0.00000 0.00000 2.55824 R8 2.49689 -0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56053 -0.00000 -0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53144 0.00000 -0.00000 0.00000 0.00000 2.53144 R12 2.74701 -0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 -0.00000 0.00000 0.00000 2.45495 R14 2.60338 0.00000 -0.00000 0.00000 0.00000 2.60339 R15 2.18740 0.00000 -0.00000 0.00000 0.00000 2.18740 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 -0.00000 -0.00000 0.00000 0.00000 2.86524 R19 2.05061 0.00000 -0.00000 -0.00000 -0.00000 2.05061 R20 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96306 -0.00000 0.00000 -0.00000 -0.00000 2.96306 R22 2.77293 -0.00000 -0.00000 -0.00000 -0.00000 2.77293 R23 2.79377 -0.00000 -0.00000 0.00000 -0.00000 2.79377 R24 2.77556 -0.00000 0.00000 -0.00000 -0.00000 2.77556 R25 2.98648 0.00000 -0.00000 0.00000 0.00000 2.98648 R26 2.54024 -0.00000 0.00000 -0.00000 -0.00000 2.54024 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73281 -0.00000 -0.00000 0.00000 0.00000 2.73281 R29 2.54925 0.00000 0.00000 0.00000 0.00000 2.54925 R30 2.05726 0.00000 0.00000 0.00000 0.00000 2.05726 R31 2.51985 -0.00000 0.00000 -0.00000 0.00000 2.51985 R32 2.79168 -0.00000 -0.00000 0.00000 0.00000 2.79168 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 -0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 -0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 -0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 R41 2.64280 -0.00000 -0.00000 0.00000 0.00000 2.64280 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 -0.00000 0.00000 0.00000 2.64082 R44 2.70927 -0.00000 -0.00000 0.00000 0.00000 2.70927 R45 2.61590 -0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 0.00000 -0.00000 0.00000 0.00000 1.55364 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79678 -0.00000 -0.00000 0.00000 0.00000 1.79679 A4 1.79616 -0.00000 -0.00000 0.00000 0.00000 1.79616 A5 1.90786 -0.00000 0.00000 -0.00000 -0.00000 1.90786 A6 2.09492 0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 -0.00000 -0.00000 0.00000 0.00000 2.28028 A8 1.95486 0.00000 0.00000 -0.00000 -0.00000 1.95486 A9 1.99789 0.00000 0.00000 -0.00000 -0.00000 1.99788 A10 2.15941 -0.00000 -0.00000 0.00000 0.00000 2.15941 A11 2.12589 -0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 0.00000 -0.00000 0.00000 0.00000 1.92604 A13 2.21201 -0.00000 -0.00000 0.00000 0.00000 2.21201 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93105 0.00000 0.00000 0.00000 0.00000 1.93105 A16 1.88965 -0.00000 -0.00000 0.00000 0.00000 1.88965 A17 1.90190 -0.00000 0.00000 -0.00000 -0.00000 1.90190 A18 1.96151 -0.00000 -0.00000 0.00000 0.00000 1.96151 A19 1.87389 -0.00000 0.00000 -0.00000 -0.00000 1.87388 A20 1.90506 0.00000 -0.00000 0.00000 0.00000 1.90506 A21 1.97114 0.00000 -0.00000 0.00000 0.00000 1.97114 A22 2.00505 0.00000 -0.00000 0.00000 0.00000 2.00505 A23 2.00654 0.00000 -0.00000 0.00000 0.00000 2.00655 A24 2.12704 -0.00000 0.00000 -0.00000 -0.00000 2.12704 A25 2.10826 -0.00000 0.00000 -0.00000 -0.00000 2.10826 A26 2.03172 -0.00000 -0.00000 0.00000 0.00000 2.03172 A27 2.15129 0.00000 -0.00000 0.00000 0.00000 2.15129 A28 1.94692 0.00000 0.00000 -0.00000 -0.00000 1.94692 A29 2.08076 0.00000 0.00000 -0.00000 -0.00000 2.08076 A30 2.10293 0.00000 0.00000 -0.00000 -0.00000 2.10293 A31 2.10028 0.00000 0.00000 -0.00000 -0.00000 2.10028 A32 2.08293 -0.00000 0.00000 -0.00000 -0.00000 2.08293 A33 2.09989 -0.00000 -0.00000 0.00000 0.00000 2.09989 A34 2.10750 -0.00000 -0.00000 0.00000 0.00000 2.10750 A35 2.07241 0.00000 0.00000 -0.00000 -0.00000 2.07241 A36 2.08696 -0.00000 0.00000 0.00000 0.00000 2.08696 A37 2.03471 -0.00000 0.00000 -0.00000 -0.00000 2.03471 A38 2.06157 -0.00000 0.00000 -0.00000 -0.00000 2.06156 A39 2.17204 0.00000 -0.00000 0.00000 0.00000 2.17204 A40 2.12815 -0.00000 0.00000 -0.00000 -0.00000 2.12815 A41 2.05348 -0.00000 -0.00000 0.00000 0.00000 2.05348 A42 2.11354 -0.00000 0.00000 -0.00000 -0.00000 2.11354 A43 2.10864 0.00000 0.00000 0.00000 0.00000 2.10864 A44 2.18929 0.00000 0.00000 -0.00000 -0.00000 2.18929 A45 2.02630 -0.00000 -0.00000 0.00000 0.00000 2.02630 A46 2.14647 0.00000 -0.00000 0.00000 0.00000 2.14647 A47 1.92983 0.00000 -0.00000 0.00000 0.00000 1.92983 A48 1.94079 -0.00000 0.00000 -0.00000 -0.00000 1.94078 A49 1.98896 -0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19489 0.00000 0.00000 0.00000 0.00000 2.19489 A51 2.09905 -0.00000 -0.00000 0.00000 0.00000 2.09905 A52 1.93382 -0.00000 -0.00000 0.00000 -0.00000 1.93382 A53 2.10020 0.00000 -0.00000 0.00000 0.00000 2.10020 A54 2.24914 0.00000 0.00000 -0.00000 -0.00000 2.24914 A55 1.99344 -0.00000 -0.00000 0.00000 0.00000 1.99344 A56 2.07771 -0.00000 -0.00000 0.00000 0.00000 2.07771 A57 2.21203 0.00000 0.00000 -0.00000 -0.00000 2.21203 A58 2.12019 0.00000 0.00000 -0.00000 -0.00000 2.12019 A59 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 -0.00000 -0.00000 0.00000 0.00000 2.07433 A61 2.10874 -0.00000 -0.00000 0.00000 0.00000 2.10874 A62 2.10157 0.00000 -0.00000 0.00000 0.00000 2.10157 A63 2.07288 0.00000 0.00000 -0.00000 -0.00000 2.07288 A64 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A65 2.09876 -0.00000 -0.00000 0.00000 0.00000 2.09876 A66 2.09412 0.00000 -0.00000 0.00000 0.00000 2.09412 A67 2.09399 0.00000 -0.00000 0.00000 0.00000 2.09399 A68 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09528 -0.00000 -0.00000 -0.00000 -0.00000 2.09528 A70 2.09018 0.00000 0.00000 -0.00000 -0.00000 2.09018 A71 2.09368 -0.00000 -0.00000 0.00000 0.00000 2.09368 A72 2.09932 -0.00000 -0.00000 0.00000 0.00000 2.09932 A73 2.10883 -0.00000 -0.00000 0.00000 0.00000 2.10883 A74 2.07645 0.00000 0.00000 -0.00000 -0.00000 2.07645 A75 2.09791 0.00000 -0.00000 0.00000 -0.00000 2.09791 A76 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00921 0.00000 0.00000 -0.00000 -0.00000 0.00920 D2 3.12518 -0.00000 0.00000 -0.00001 -0.00000 3.12518 D3 -0.00784 -0.00000 -0.00000 0.00000 0.00000 -0.00784 D4 3.14003 0.00000 -0.00000 -0.00000 -0.00000 3.14003 D5 -0.81324 -0.00000 -0.00000 0.00001 0.00001 -0.81323 D6 1.73356 -0.00000 -0.00000 0.00001 0.00000 1.73356 D7 2.95455 0.00000 -0.00000 0.00001 0.00001 2.95456 D8 -0.00820 0.00000 0.00000 -0.00000 -0.00000 -0.00820 D9 3.13399 -0.00000 0.00000 -0.00000 -0.00000 3.13399 D10 0.00769 0.00000 -0.00000 0.00000 0.00000 0.00769 D11 -3.13187 -0.00000 0.00000 -0.00000 -0.00000 -3.13187 D12 -0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D13 3.12650 0.00000 0.00000 -0.00000 -0.00000 3.12650 D14 0.00525 -0.00000 -0.00000 0.00000 0.00000 0.00525 D15 -3.13693 -0.00000 -0.00000 0.00000 0.00000 -3.13693 D16 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D17 3.13459 -0.00000 -0.00000 0.00000 0.00000 3.13459 D18 -3.12954 -0.00000 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0.00000 -0.00000 -0.00000 -0.92350 D37 2.85981 -0.00000 0.00000 -0.00000 -0.00000 2.85981 D38 1.55126 -0.00000 0.00000 -0.00000 -0.00000 1.55126 D39 -0.03816 0.00000 -0.00000 0.00000 0.00000 -0.03816 D40 -2.56369 0.00000 0.00000 -0.00000 -0.00000 -2.56369 D41 2.45035 0.00000 -0.00000 0.00000 0.00000 2.45035 D42 -0.07518 0.00000 0.00000 -0.00000 -0.00000 -0.07518 D43 0.10051 0.00000 -0.00000 0.00000 0.00000 0.10051 D44 2.67379 -0.00000 -0.00000 0.00000 0.00000 2.67379 D45 -2.36171 0.00000 -0.00000 0.00000 0.00000 -2.36170 D46 0.21158 -0.00000 0.00000 -0.00000 -0.00000 0.21158 D47 -2.85276 0.00000 0.00000 -0.00001 -0.00000 -2.85276 D48 0.30328 0.00000 0.00000 -0.00001 -0.00000 0.30327 D49 -0.25742 0.00000 0.00000 -0.00000 -0.00000 -0.25742 D50 2.89862 -0.00000 0.00000 -0.00000 -0.00000 2.89862 D51 2.32167 0.00000 0.00000 -0.00001 -0.00000 2.32167 D52 -0.80548 0.00000 0.00000 -0.00001 -0.00000 -0.80548 D53 0.03071 -0.00000 -0.00000 0.00001 0.00001 0.03072 D54 3.04230 -0.00000 -0.00000 0.00001 0.00001 3.04231 D55 -2.52081 -0.00000 -0.00000 0.00000 0.00000 -2.52080 D56 0.49078 -0.00000 -0.00000 0.00001 0.00000 0.49079 D57 1.19138 -0.00000 -0.00000 0.00001 0.00001 1.19139 D58 -2.08021 -0.00000 -0.00000 0.00001 0.00001 -2.08020 D59 -0.21487 -0.00000 -0.00000 0.00001 0.00000 -0.21487 D60 -2.56671 -0.00000 -0.00000 0.00000 0.00000 -2.56670 D61 2.31336 -0.00000 -0.00000 0.00000 0.00000 2.31336 D62 -0.03848 -0.00000 0.00000 0.00000 0.00000 -0.03848 D63 3.13313 -0.00000 -0.00000 0.00000 0.00000 3.13313 D64 -0.20400 -0.00000 -0.00000 0.00000 0.00000 -0.20400 D65 -0.02304 0.00000 -0.00000 0.00000 0.00000 -0.02304 D66 2.92301 0.00000 -0.00000 0.00000 0.00000 2.92301 D67 -2.84901 -0.00000 -0.00000 -0.00000 -0.00000 -2.84901 D68 0.46869 0.00000 -0.00000 -0.00000 -0.00000 0.46869 D69 0.48420 -0.00000 -0.00000 -0.00000 -0.00000 0.48420 D70 -2.48129 -0.00000 0.00000 -0.00000 -0.00000 -2.48129 D71 -0.25702 0.00000 -0.00000 0.00000 0.00000 -0.25702 D72 2.69608 0.00000 -0.00000 0.00000 0.00000 2.69608 D73 2.76701 -0.00000 0.00000 -0.00000 -0.00000 2.76700 D74 -0.24008 0.00000 0.00000 -0.00001 -0.00000 -0.24009 D75 -0.09113 -0.00000 -0.00000 0.00000 -0.00000 -0.09113 D76 3.02336 -0.00000 -0.00000 -0.00000 -0.00001 3.02336 D77 1.24785 -0.00000 -0.00000 0.00000 -0.00000 1.24785 D78 -1.92084 -0.00000 -0.00000 -0.00000 -0.00001 -1.92085 D79 -2.68773 -0.00000 -0.00000 0.00000 0.00000 -2.68773 D80 0.42676 -0.00000 -0.00000 -0.00000 -0.00000 0.42675 D81 0.00534 0.00000 0.00000 -0.00000 -0.00000 0.00534 D82 -3.13558 0.00000 0.00000 -0.00000 -0.00000 -3.13558 D83 3.13998 -0.00000 0.00000 0.00000 0.00000 3.13998 D84 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D85 3.14122 0.00000 0.00000 0.00002 0.00002 3.14124 D86 -0.00038 0.00000 0.00000 0.00002 0.00002 -0.00036 D87 -0.00108 -0.00000 0.00000 0.00002 0.00002 -0.00106 D88 3.14050 -0.00000 0.00000 0.00002 0.00002 3.14052 D89 -3.14150 -0.00000 -0.00000 0.00000 0.00000 -3.14150 D90 0.00025 -0.00000 -0.00000 0.00000 0.00000 0.00025 D91 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D92 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D93 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D95 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.14151 -0.00000 -0.00000 0.00000 0.00000 -3.14151 D97 -0.00023 0.00000 -0.00000 0.00000 0.00000 -0.00023 D98 3.14149 0.00000 -0.00000 0.00000 0.00000 3.14149 D99 3.14121 -0.00000 -0.00000 0.00000 0.00000 3.14121 D100 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D101 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D103 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D104 0.00019 0.00000 0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 -0.00000 -0.00000 0.00000 0.00000 3.14151 D108 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 -0.00000 0.00000 0.00000 -0.00025 D110 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 0.00000 0.00000 3.14148 D112 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 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=-4.928935D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733001 5.276214 7.319069 2 9 0 -1.124212 7.878440 3.771806 3 9 0 3.834157 9.718469 3.960908 4 8 0 3.139134 5.677427 4.877607 5 1 0 3.376320 5.429707 3.957939 6 7 0 5.318607 7.406512 0.969543 7 7 0 4.495089 6.001965 2.519041 8 7 0 4.997055 7.113091 3.110128 9 7 0 2.016966 7.547543 8.471804 10 7 0 -0.448152 9.374175 15.437717 11 6 0 4.708250 6.228154 1.237136 12 6 0 5.478256 7.936417 2.169354 13 6 0 4.934062 7.260084 4.554959 14 6 0 3.530427 6.987304 5.059258 15 6 0 2.380815 8.044521 4.920493 16 6 0 1.044592 7.520282 4.566450 17 6 0 0.090863 8.347847 4.105456 18 6 0 0.283475 9.778379 4.193805 19 6 0 1.558946 10.217541 4.182590 20 6 0 2.589606 9.395878 4.384305 21 6 0 3.039587 7.615155 6.291355 22 6 0 2.290486 6.927912 7.363240 23 6 0 1.090019 5.482130 8.895552 24 6 0 1.333204 6.743669 9.357344 25 6 0 0.942607 7.293539 10.668630 26 6 0 0.246667 6.522420 11.606430 27 6 0 -0.113153 7.052107 12.832602 28 6 0 0.221096 8.374174 13.142840 29 6 0 0.916054 9.154779 12.215161 30 6 0 1.270747 8.614334 10.991096 31 6 0 -0.149289 8.927524 14.412511 32 1 0 4.413394 5.519001 0.476982 33 1 0 5.925088 8.892307 2.399083 34 1 0 0.837682 6.466698 4.694712 35 1 0 -0.579320 10.398610 4.430599 36 1 0 3.646642 8.420316 6.691224 37 1 0 0.580440 4.667283 9.387228 38 1 0 -0.020208 5.496164 11.383094 39 1 0 -0.652074 6.446645 13.551921 40 1 0 1.174937 10.179358 12.455887 41 1 0 1.808999 9.212619 10.267091 42 1 0 5.278736 8.256700 4.810835 43 1 0 5.595404 6.522603 5.016220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245791 0.000000 3 F 5.951952 5.292154 0.000000 4 O 2.845860 4.923756 4.201596 0.000000 5 H 3.744495 5.126961 4.313131 0.981535 0.000000 6 N 7.596790 7.041684 4.061650 4.797166 4.075629 7 N 5.585347 6.055338 4.040818 2.739848 1.910380 8 N 5.634124 6.204313 2.977273 2.938875 2.485830 9 N 2.562884 5.662727 5.325720 4.204147 5.167983 10 N 9.352174 11.780822 12.254544 11.749489 12.726771 11 C 6.837265 6.570054 4.512789 4.002305 3.132782 12 C 6.900955 6.794395 3.014703 4.231922 3.728374 13 C 4.671492 6.139900 2.757959 2.414678 2.476544 14 C 3.356384 4.910939 2.959373 1.379088 1.913833 15 C 3.719725 3.692192 2.415597 2.485964 2.958849 16 C 3.617549 2.337402 3.602830 2.807140 3.190258 17 C 4.739077 1.344647 3.988953 4.125446 4.396763 18 C 5.669029 2.401965 3.558817 5.043825 5.341560 19 C 5.855298 3.583222 2.339829 4.857229 5.126077 20 C 5.130131 4.058352 1.353602 3.791069 4.065860 21 C 2.869496 4.873876 3.238249 2.400704 3.214716 22 C 1.743803 5.045995 4.663260 2.909001 3.875529 23 C 1.714972 6.074364 7.058865 4.514521 5.441501 24 C 2.543192 6.206838 6.650242 4.946342 5.920674 25 C 3.989221 7.223575 7.696420 6.400976 7.377682 26 C 4.705708 8.068422 9.029885 7.372750 8.335955 27 C 6.079567 9.154403 10.069643 8.703394 9.673068 28 C 6.767535 9.480078 9.958374 9.170685 10.148286 29 C 6.299396 8.779634 8.773014 8.418655 9.386734 30 C 4.984026 7.641696 7.563976 7.034987 8.002536 31 C 8.197073 10.736650 11.212914 10.596756 11.574226 32 H 7.352387 6.862063 5.487147 4.584139 3.633257 33 H 7.406483 7.252926 2.737486 4.923421 4.573385 34 H 3.017632 2.587237 4.482337 2.439893 2.839519 35 H 6.318942 2.661235 4.490210 6.026299 6.368712 36 H 3.733844 5.619403 3.029025 3.327193 4.060500 37 H 2.444684 6.689569 8.096056 5.282423 6.154301 38 H 4.431526 8.051445 9.368716 7.234339 8.165399 39 H 6.775467 9.895636 11.082357 9.497826 10.454980 40 H 7.123143 9.273272 8.913391 9.030824 9.981001 41 H 4.918526 7.250690 6.642673 6.581290 7.521457 42 H 5.267521 6.497724 2.223950 3.351866 3.512621 43 H 4.666343 6.967073 3.798583 2.601308 2.690486 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197844 6.630633 6.149574 0.000000 10 N 15.698893 14.237261 13.665000 7.611657 0.000000 11 C 1.353761 1.319045 2.091559 7.830978 15.431863 12 C 1.321300 2.197955 1.339581 7.200878 14.602703 13 C 3.608950 2.433212 1.453655 4.892214 12.323637 14 C 4.483201 2.890357 2.442525 3.774905 11.368318 15 C 4.964643 3.795940 3.315071 3.604328 10.971920 16 C 5.587297 4.289883 4.231861 4.024680 11.128776 17 C 6.168417 5.236132 5.156164 4.838941 11.391400 18 C 6.432276 5.899477 5.522315 5.126685 11.274937 19 C 5.688638 5.399945 4.754827 5.073069 11.463751 20 C 4.802669 4.316100 3.553936 4.522378 11.463261 21 C 5.793026 4.353300 3.768814 2.409291 9.945572 22 C 7.090694 5.402214 5.044678 1.299104 8.870260 23 C 9.187264 7.247387 7.169108 2.303199 7.766203 24 C 9.310102 7.570338 7.251758 1.377652 6.860301 25 C 10.641167 8.983545 8.579165 2.458619 5.385856 26 C 11.817341 10.044929 9.752037 3.743089 4.826390 27 C 13.052272 11.344965 10.983827 4.878465 3.505831 28 C 13.232919 11.694421 11.182819 5.072183 2.591207 29 C 12.202575 10.805761 10.184532 4.219945 3.506288 30 C 10.875456 9.433799 8.845834 2.835792 4.827464 31 C 14.591941 13.098998 12.550733 6.472171 1.157525 32 H 2.150517 2.099984 3.132928 8.589239 16.196314 33 H 2.149184 3.226975 2.128953 7.345730 14.520894 34 H 5.902442 4.280905 4.497679 4.101873 11.203524 35 H 7.464389 6.980986 6.605622 5.585751 11.055465 36 H 6.046561 4.896468 4.044343 2.566718 9.704551 37 H 10.040470 8.017347 8.055462 3.346268 7.734419 38 H 11.857252 9.960681 9.809656 4.102906 5.626906 39 H 13.960180 12.182589 11.890663 5.843231 3.488300 40 H 12.521772 11.278959 10.552431 4.848544 3.489132 41 H 10.100682 8.806569 8.111341 2.457393 5.644129 42 H 3.934454 3.309116 2.068717 4.954266 12.123391 43 H 4.151326 2.778067 2.083239 5.079054 12.379969 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070895 3.611980 1.516218 0.000000 15 C 4.720514 4.144225 2.695927 1.567983 0.000000 16 C 5.116279 5.057333 3.898180 2.589653 1.478400 17 C 5.834434 5.739492 4.984160 3.819871 2.449524 18 C 6.397235 5.871710 5.300962 4.368273 2.816590 19 C 5.874437 4.961616 4.502956 3.884549 2.437619 20 C 4.942448 3.921777 3.176036 2.672440 1.468761 21 C 5.500303 4.800127 2.594259 1.467374 1.580379 22 C 6.623020 6.177008 3.871082 2.617120 2.687376 23 C 8.502910 8.397732 6.064531 4.789394 4.902356 24 C 8.808771 8.382799 6.024597 4.833290 4.740817 25 C 10.211179 9.655211 7.301356 6.185115 5.972729 26 C 11.292234 10.882432 8.499357 7.339255 7.181443 27 C 12.584898 12.072727 9.697268 8.585148 8.355012 28 C 12.902935 12.175663 9.859257 8.844172 8.507646 29 C 11.977600 11.100286 8.855109 7.920849 7.522658 30 C 10.613671 9.797237 7.528461 6.552869 6.197512 31 C 14.299398 13.510976 11.215710 10.236606 9.863038 32 H 1.080589 3.137189 4.464567 4.892115 5.500402 33 H 3.150957 1.079889 2.879945 4.054623 4.431492 34 H 5.195481 5.483835 4.174844 2.766731 2.218504 35 H 7.453140 6.918805 6.345328 5.377941 3.813677 36 H 5.973245 4.902682 2.750858 2.174936 2.208853 37 H 9.268179 9.315233 7.001962 5.728547 5.882075 38 H 11.217601 11.003679 8.618563 7.404148 7.350118 39 H 13.432600 13.013963 10.621296 9.482139 9.287259 40 H 12.407928 11.373747 9.223765 8.393311 7.924256 41 H 9.942473 8.981397 6.797563 5.919195 5.502503 42 H 4.148707 2.668298 1.085134 2.174780 2.907747 43 H 3.892970 3.180761 1.092710 2.117057 3.557946 16 17 18 19 20 16 C 0.000000 17 C 1.344238 0.000000 18 C 2.411880 1.446141 0.000000 19 C 2.772565 2.378439 1.349006 0.000000 20 C 2.436823 2.723938 2.345387 1.333446 0.000000 21 C 2.638997 3.742988 4.083553 3.662185 2.647696 22 C 3.118524 4.179439 4.711536 4.633934 3.879998 23 C 4.785107 5.670596 6.419867 6.697464 6.157721 24 C 4.862005 5.630197 6.080587 6.236732 5.774415 25 C 6.107243 6.701662 6.966509 7.141315 6.828263 26 C 7.154979 7.721467 8.096273 8.395796 8.118202 27 C 8.359954 8.825171 9.067453 9.361549 9.174524 28 C 8.658045 9.038360 9.058748 9.245211 9.130479 29 C 7.822460 8.191421 8.070390 8.128036 8.011317 30 C 6.521057 6.991078 6.966554 7.000649 6.782322 31 C 10.017515 10.326135 10.263196 10.451483 10.406047 32 H 5.663718 6.312881 7.000950 6.629908 5.798582 33 H 5.513545 6.102977 5.986146 4.899014 3.914094 34 H 1.081342 2.108004 3.394890 3.853740 3.427198 35 H 3.307615 2.181855 1.088657 2.160203 3.324110 36 H 3.477843 4.397159 4.403673 3.725821 2.718625 37 H 5.620938 6.456265 7.292677 7.671447 7.171165 38 H 7.190097 7.817189 8.373498 8.753993 8.426265 39 H 9.207067 9.664483 9.977477 10.338890 10.161282 40 H 8.326518 8.617386 8.319705 8.282293 8.231984 41 H 5.995468 6.454887 6.287458 6.171998 5.937180 42 H 4.304651 5.236401 5.258220 4.251638 2.951453 43 H 4.680550 5.870347 6.284349 5.535386 4.205930 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615455 2.219636 1.365237 0.000000 25 C 4.864288 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023624 2.507569 1.399437 27 C 7.283180 5.975519 4.405998 3.776838 2.419854 28 C 7.447338 6.306966 5.211372 4.269111 2.794649 29 C 6.478527 5.512634 4.953627 3.762258 2.420058 30 C 5.120031 4.128586 3.772886 2.484439 1.398628 31 C 8.822948 7.722899 6.621439 5.702782 4.228332 32 H 6.331519 7.342501 9.050884 9.478829 10.911692 33 H 5.010690 6.458486 8.786997 8.609265 9.786040 34 H 2.952390 3.073174 4.322049 4.697062 6.031780 35 H 4.930164 5.374190 6.847939 6.425664 7.132374 36 H 1.084756 2.125567 4.475301 3.907855 4.939756 37 H 4.931712 3.482992 1.079533 2.208829 2.944550 38 H 6.307002 4.852672 2.724090 2.737089 2.160561 39 H 8.228584 6.869502 5.064282 4.650165 3.402000 40 H 6.932064 6.144217 5.894671 4.629253 3.402385 41 H 4.457883 3.726133 4.039134 2.673899 2.143534 42 H 2.759948 4.148505 6.475223 6.207031 7.351426 43 H 3.058078 4.073729 6.035752 6.087740 7.361563 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421101 1.397462 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433683 2.452539 3.717616 32 H 11.926151 13.247694 13.643728 12.776350 11.401926 33 H 11.074117 12.194466 12.175069 11.023371 9.775625 34 H 6.937164 8.214137 8.682713 7.986806 6.666659 35 H 8.197539 9.055940 8.980098 8.023881 7.046028 36 H 6.270652 7.329705 7.304781 6.205596 4.916443 37 H 2.911665 4.247241 5.289119 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867090 3.397530 39 H 2.144392 1.083716 2.155258 3.402931 3.867033 40 H 3.867358 3.403056 2.154160 1.083850 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631892 9.740240 9.747607 8.640810 7.374789 43 H 8.487630 9.693494 9.917331 8.980502 7.666625 31 32 33 34 35 31 C 0.000000 32 H 15.054404 0.000000 33 H 13.461863 4.166400 0.000000 34 H 10.073003 5.610089 6.085655 0.000000 35 H 10.098890 8.023021 6.978777 4.187789 0.000000 36 H 8.618852 6.900895 4.882271 3.961432 5.184866 37 H 6.628395 9.737015 9.759625 5.032274 7.665594 38 H 4.579111 11.772876 11.295697 6.812662 8.525477 39 H 2.673605 14.052528 13.176727 8.981645 9.940918 40 H 2.673769 13.255214 11.196417 8.610077 8.217709 41 H 4.593547 10.782946 8.885400 6.287683 6.416798 42 H 11.050143 5.198662 2.576493 4.789630 6.248935 43 H 11.272774 4.796774 3.545926 4.768901 7.313932 36 37 38 39 40 36 H 0.000000 37 H 5.545745 0.000000 38 H 6.634010 2.243056 0.000000 39 H 8.333276 4.693601 2.450813 0.000000 40 H 6.514207 6.336645 4.950915 4.297954 0.000000 41 H 4.097743 4.789947 4.289929 4.949505 2.475368 42 H 2.495269 7.476716 8.882227 10.717155 8.887329 43 H 3.194468 6.906359 8.551360 10.578041 9.394734 41 42 43 41 H 0.000000 42 H 6.536329 0.000000 43 H 7.010328 1.774698 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): 0.3202116 0.0637647 0.0616382 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 2859.4094582071 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000024 0.000017 -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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3028. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 3308 319. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2169. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2004 738. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000000887 0.000000101 -0.000000593 2 9 0.000000580 0.000001783 -0.000000498 3 9 0.000001242 -0.000000157 0.000000759 4 8 -0.000000508 -0.000000131 0.000000134 5 1 -0.000000393 -0.000000044 -0.000000589 6 7 0.000000725 -0.000000027 0.000000329 7 7 -0.000000242 -0.000000172 0.000000307 8 7 0.000000357 -0.000000410 -0.000000021 9 7 -0.000000300 -0.000000442 -0.000000078 10 7 -0.000000024 -0.000001241 -0.000001929 11 6 0.000000676 0.000000197 0.000000401 12 6 0.000001043 -0.000000700 0.000000949 13 6 0.000000048 -0.000000924 0.000000467 14 6 0.000000559 0.000000418 -0.000000247 15 6 0.000000250 -0.000000109 0.000000470 16 6 0.000000198 0.000000782 -0.000000215 17 6 0.000000861 0.000002075 -0.000000217 18 6 0.000001278 0.000000759 0.000000154 19 6 0.000001028 0.000000612 0.000000294 20 6 0.000001685 0.000000971 0.000000328 21 6 -0.000000019 -0.000000506 0.000000340 22 6 -0.000000497 -0.000000068 0.000000030 23 6 -0.000001184 0.000000215 -0.000000597 24 6 -0.000000653 0.000000001 -0.000000340 25 6 -0.000000775 -0.000000135 -0.000000300 26 6 -0.000001137 0.000000009 -0.000000372 27 6 -0.000001088 0.000000225 -0.000000601 28 6 -0.000000676 -0.000000270 -0.000000018 29 6 -0.000000359 -0.000000888 0.000000304 30 6 -0.000000304 -0.000000444 -0.000000018 31 6 -0.000001271 -0.000000033 0.000001530 32 1 0.000000234 0.000000376 -0.000000115 33 1 0.000001210 -0.000000570 0.000000669 34 1 -0.000000140 0.000000828 -0.000000365 35 1 0.000001686 0.000001663 0.000000111 36 1 0.000000512 -0.000000503 0.000000258 37 1 -0.000001642 0.000000071 -0.000000798 38 1 -0.000001567 -0.000000112 -0.000000803 39 1 -0.000001564 -0.000000145 -0.000000678 40 1 0.000000218 -0.000000657 0.000000343 41 1 0.000000219 -0.000000486 0.000000229 42 1 0.000000563 -0.000000820 0.000000583 43 1 0.000000056 -0.000001095 0.000000401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002075 RMS 0.000000726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002058 RMS 0.000000183 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 124 159 160 208 210 211 222 DE= -1.05D-11 DEPred=-4.93D-12 R= 2.12D+00 Trust test= 2.12D+00 RLast= 4.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00011 0.00142 0.00217 0.00291 0.00411 Eigenvalues --- 0.00713 0.00980 0.01388 0.01539 0.01659 Eigenvalues --- 0.01744 0.01871 0.01893 0.01987 0.02030 Eigenvalues --- 0.02062 0.02101 0.02145 0.02167 0.02186 Eigenvalues --- 0.02221 0.02232 0.02249 0.02269 0.02305 Eigenvalues --- 0.02438 0.02499 0.02519 0.02606 0.02729 Eigenvalues --- 0.02828 0.03170 0.03555 0.03810 0.05136 Eigenvalues --- 0.05360 0.05585 0.05923 0.06101 0.06667 Eigenvalues --- 0.06824 0.07593 0.08313 0.09481 0.11587 Eigenvalues --- 0.12138 0.12942 0.13906 0.15671 0.15780 Eigenvalues --- 0.15849 0.15929 0.16001 0.16011 0.16104 Eigenvalues --- 0.16382 0.17277 0.18799 0.19863 0.20171 Eigenvalues --- 0.21548 0.22033 0.22410 0.22588 0.23485 Eigenvalues --- 0.23944 0.24082 0.24332 0.24404 0.24837 Eigenvalues --- 0.24977 0.25336 0.25756 0.25953 0.28010 Eigenvalues --- 0.28490 0.28735 0.29923 0.31259 0.31444 Eigenvalues --- 0.32320 0.33625 0.34284 0.34575 0.34877 Eigenvalues --- 0.34888 0.35280 0.35323 0.35373 0.35425 Eigenvalues --- 0.35479 0.35532 0.35587 0.35726 0.35761 Eigenvalues --- 0.35988 0.36060 0.36276 0.39530 0.39935 Eigenvalues --- 0.41290 0.42762 0.42969 0.46087 0.46295 Eigenvalues --- 0.46710 0.46997 0.47934 0.48392 0.49169 Eigenvalues --- 0.50228 0.51015 0.51490 0.52776 0.53721 Eigenvalues --- 0.54038 0.56315 0.56632 0.58920 0.60839 Eigenvalues --- 0.64387 0.65535 1.20051 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-3.92460068D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.10142 0.57642 0.32216 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001227 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 -0.00000 0.00000 -0.00000 3.29531 R2 3.24083 0.00000 0.00000 -0.00000 0.00000 3.24083 R3 2.54101 0.00000 0.00000 -0.00000 0.00000 2.54101 R4 2.55794 -0.00000 -0.00000 0.00000 -0.00000 2.55794 R5 1.85483 0.00000 0.00000 -0.00000 0.00000 1.85483 R6 2.60610 0.00000 0.00000 -0.00000 0.00000 2.60610 R7 2.55824 -0.00000 -0.00000 0.00000 -0.00000 2.55824 R8 2.49689 -0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 0.00000 0.00000 -0.00000 0.00000 2.49263 R11 2.53144 -0.00000 -0.00000 0.00000 -0.00000 2.53144 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 -0.00000 0.00000 -0.00000 2.45495 R14 2.60339 -0.00000 -0.00000 0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 0.00000 -0.00000 2.18740 R16 2.04202 0.00000 0.00000 -0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 -0.00000 0.00000 2.04069 R18 2.86524 -0.00000 -0.00000 0.00000 -0.00000 2.86524 R19 2.05061 0.00000 0.00000 -0.00000 0.00000 2.05061 R20 2.06492 0.00000 0.00000 -0.00000 0.00000 2.06492 R21 2.96306 0.00000 0.00000 0.00000 0.00000 2.96306 R22 2.77293 0.00000 0.00000 -0.00000 -0.00000 2.77293 R23 2.79377 0.00000 -0.00000 -0.00000 -0.00000 2.79377 R24 2.77556 0.00000 0.00000 -0.00000 0.00000 2.77556 R25 2.98648 -0.00000 -0.00000 0.00000 -0.00000 2.98648 R26 2.54024 0.00000 0.00000 -0.00000 0.00000 2.54024 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73281 -0.00000 -0.00000 0.00000 -0.00000 2.73281 R29 2.54925 -0.00000 -0.00000 0.00000 0.00000 2.54925 R30 2.05726 -0.00000 -0.00000 0.00000 0.00000 2.05726 R31 2.51985 0.00000 0.00000 0.00000 0.00000 2.51985 R32 2.79168 -0.00000 -0.00000 0.00000 -0.00000 2.79168 R33 2.04989 0.00000 0.00000 -0.00000 0.00000 2.04989 R34 2.57992 0.00000 -0.00000 0.00000 -0.00000 2.57992 R35 2.04002 0.00000 0.00000 -0.00000 0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 -0.00000 0.00000 -0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 0.00000 -0.00000 2.61407 R40 2.04781 0.00000 0.00000 -0.00000 0.00000 2.04781 R41 2.64280 -0.00000 -0.00000 0.00000 -0.00000 2.64280 R42 2.04793 0.00000 0.00000 -0.00000 0.00000 2.04793 R43 2.64082 -0.00000 -0.00000 0.00000 -0.00000 2.64082 R44 2.70927 -0.00000 -0.00000 -0.00000 -0.00000 2.70927 R45 2.61590 0.00000 0.00000 -0.00000 0.00000 2.61590 R46 2.04818 0.00000 0.00000 -0.00000 0.00000 2.04818 R47 2.04566 0.00000 0.00000 -0.00000 0.00000 2.04566 A1 1.55364 -0.00000 -0.00000 0.00000 -0.00000 1.55364 A2 1.86980 0.00000 -0.00000 0.00000 0.00000 1.86980 A3 1.79679 -0.00000 -0.00000 0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 -0.00000 0.00000 -0.00000 1.79616 A5 1.90786 0.00000 0.00000 -0.00000 0.00000 1.90786 A6 2.09492 -0.00000 0.00000 -0.00000 0.00000 2.09492 A7 2.28028 -0.00000 -0.00000 0.00000 -0.00000 2.28028 A8 1.95486 0.00000 0.00000 -0.00000 0.00000 1.95486 A9 1.99788 0.00000 0.00000 -0.00000 0.00000 1.99789 A10 2.15941 -0.00000 -0.00000 0.00000 -0.00000 2.15941 A11 2.12589 0.00000 0.00000 -0.00000 0.00000 2.12589 A12 1.92604 0.00000 -0.00000 0.00000 -0.00000 1.92604 A13 2.21201 -0.00000 -0.00000 0.00000 -0.00000 2.21201 A14 2.14513 0.00000 0.00000 -0.00000 0.00000 2.14513 A15 1.93105 0.00000 -0.00000 0.00000 -0.00000 1.93105 A16 1.88965 -0.00000 -0.00000 0.00000 -0.00000 1.88965 A17 1.90190 -0.00000 0.00000 -0.00000 0.00000 1.90190 A18 1.96151 -0.00000 -0.00000 0.00000 -0.00000 1.96151 A19 1.87388 0.00000 0.00000 -0.00000 0.00000 1.87389 A20 1.90506 -0.00000 -0.00000 -0.00000 -0.00000 1.90506 A21 1.97114 -0.00000 -0.00000 0.00000 -0.00000 1.97114 A22 2.00505 -0.00000 -0.00000 0.00000 -0.00000 2.00505 A23 2.00655 -0.00000 -0.00000 0.00000 0.00000 2.00655 A24 2.12704 0.00000 0.00000 -0.00000 0.00000 2.12704 A25 2.10826 0.00000 0.00000 -0.00000 -0.00000 2.10826 A26 2.03172 0.00000 -0.00000 -0.00000 -0.00000 2.03172 A27 2.15129 -0.00000 -0.00000 0.00000 -0.00000 2.15129 A28 1.94692 0.00000 0.00000 0.00000 0.00000 1.94692 A29 2.08076 -0.00000 0.00000 -0.00000 -0.00000 2.08076 A30 2.10293 -0.00000 0.00000 0.00000 0.00000 2.10294 A31 2.10028 -0.00000 0.00000 -0.00000 0.00000 2.10028 A32 2.08293 0.00000 0.00000 -0.00000 0.00000 2.08293 A33 2.09989 0.00000 -0.00000 0.00000 -0.00000 2.09989 A34 2.10750 -0.00000 -0.00000 0.00000 -0.00000 2.10750 A35 2.07241 0.00000 0.00000 -0.00000 0.00000 2.07241 A36 2.08696 0.00000 -0.00000 0.00000 0.00000 2.08696 A37 2.03471 0.00000 0.00000 0.00000 0.00000 2.03471 A38 2.06156 0.00000 0.00000 -0.00000 0.00000 2.06156 A39 2.17204 -0.00000 -0.00000 0.00000 -0.00000 2.17204 A40 2.12815 0.00000 0.00000 -0.00000 -0.00000 2.12815 A41 2.05348 0.00000 -0.00000 -0.00000 -0.00000 2.05348 A42 2.11354 0.00000 0.00000 -0.00000 0.00000 2.11354 A43 2.10864 -0.00000 -0.00000 0.00000 0.00000 2.10864 A44 2.18929 0.00000 0.00000 -0.00000 0.00000 2.18929 A45 2.02630 -0.00000 -0.00000 0.00000 -0.00000 2.02630 A46 2.14647 -0.00000 -0.00000 0.00000 -0.00000 2.14647 A47 1.92983 0.00000 -0.00000 0.00000 -0.00000 1.92983 A48 1.94078 0.00000 0.00000 -0.00000 0.00000 1.94079 A49 1.98896 0.00000 0.00000 -0.00000 0.00000 1.98896 A50 2.19489 0.00000 -0.00000 -0.00000 -0.00000 2.19489 A51 2.09905 -0.00000 -0.00000 0.00000 0.00000 2.09905 A52 1.93382 -0.00000 -0.00000 0.00000 0.00000 1.93382 A53 2.10020 -0.00000 -0.00000 0.00000 -0.00000 2.10020 A54 2.24914 0.00000 0.00000 -0.00000 0.00000 2.24914 A55 1.99344 -0.00000 -0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 -0.00000 -0.00000 0.00000 -0.00000 2.07771 A57 2.21203 0.00000 0.00000 -0.00000 0.00000 2.21203 A58 2.12019 0.00000 0.00000 -0.00000 0.00000 2.12019 A59 2.08866 -0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07433 -0.00000 -0.00000 0.00000 -0.00000 2.07433 A61 2.10874 -0.00000 -0.00000 -0.00000 -0.00000 2.10874 A62 2.10157 -0.00000 -0.00000 0.00000 -0.00000 2.10157 A63 2.07288 0.00000 0.00000 -0.00000 0.00000 2.07288 A64 2.09030 0.00000 0.00000 -0.00000 0.00000 2.09030 A65 2.09876 -0.00000 -0.00000 0.00000 -0.00000 2.09876 A66 2.09412 -0.00000 -0.00000 0.00000 0.00000 2.09412 A67 2.09399 -0.00000 -0.00000 0.00000 -0.00000 2.09399 A68 2.09391 0.00000 0.00000 -0.00000 0.00000 2.09391 A69 2.09528 0.00000 0.00000 -0.00000 -0.00000 2.09528 A70 2.09018 0.00000 0.00000 -0.00000 0.00000 2.09018 A71 2.09368 -0.00000 -0.00000 0.00000 -0.00000 2.09368 A72 2.09932 -0.00000 -0.00000 0.00000 -0.00000 2.09932 A73 2.10883 -0.00000 -0.00000 0.00000 -0.00000 2.10883 A74 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A75 2.09791 0.00000 0.00000 -0.00000 -0.00000 2.09791 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14156 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00920 0.00000 0.00000 -0.00000 0.00000 0.00921 D2 3.12518 0.00000 0.00000 -0.00000 0.00000 3.12518 D3 -0.00784 -0.00000 -0.00000 0.00000 -0.00000 -0.00784 D4 3.14003 -0.00000 0.00000 0.00000 0.00000 3.14003 D5 -0.81323 -0.00000 -0.00001 0.00000 -0.00000 -0.81324 D6 1.73356 0.00000 -0.00001 0.00000 -0.00000 1.73356 D7 2.95456 -0.00000 -0.00001 0.00000 -0.00000 2.95455 D8 -0.00820 0.00000 0.00000 -0.00000 0.00000 -0.00820 D9 3.13399 0.00000 0.00000 -0.00000 0.00000 3.13399 D10 0.00769 -0.00000 -0.00000 0.00000 -0.00000 0.00769 D11 -3.13187 0.00000 0.00000 -0.00000 0.00000 -3.13187 D12 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D13 3.12650 0.00000 0.00000 -0.00000 0.00000 3.12650 D14 0.00525 -0.00000 -0.00000 0.00000 -0.00000 0.00525 D15 -3.13693 -0.00000 -0.00000 0.00000 -0.00000 -3.13693 D16 -0.00506 0.00000 0.00000 -0.00000 0.00000 -0.00506 D17 3.13459 -0.00000 -0.00000 0.00000 -0.00000 3.13459 D18 -3.12953 0.00000 -0.00000 0.00000 -0.00000 -3.12954 D19 0.01012 -0.00000 -0.00001 0.00000 -0.00001 0.01011 D20 -0.87101 -0.00000 0.00000 0.00000 0.00000 -0.87100 D21 -3.02768 0.00000 0.00000 0.00000 0.00000 -3.02768 D22 1.18541 0.00000 0.00000 0.00000 0.00000 1.18541 D23 2.25193 -0.00000 0.00001 0.00000 0.00001 2.25193 D24 0.09525 0.00000 0.00001 -0.00000 0.00001 0.09526 D25 -1.97485 0.00000 0.00001 -0.00000 0.00001 -1.97484 D26 -0.00786 -0.00000 -0.00000 0.00000 -0.00000 -0.00786 D27 -3.12539 -0.00000 -0.00000 0.00000 -0.00000 -3.12539 D28 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D29 -3.14060 0.00000 -0.00000 -0.00000 -0.00000 -3.14060 D30 1.14998 0.00000 0.00000 -0.00000 0.00000 1.14998 D31 -1.34989 0.00000 0.00000 -0.00000 0.00000 -1.34989 D32 -2.65845 0.00000 0.00000 0.00000 0.00000 -2.65845 D33 -3.01855 -0.00000 0.00000 -0.00000 0.00000 -3.01855 D34 0.76476 0.00000 0.00000 0.00000 0.00000 0.76476 D35 -0.54380 -0.00000 0.00000 0.00000 0.00000 -0.54380 D36 -0.92350 0.00000 0.00000 -0.00000 0.00000 -0.92350 D37 2.85981 0.00000 0.00000 -0.00000 0.00000 2.85981 D38 1.55126 -0.00000 0.00000 0.00000 0.00000 1.55126 D39 -0.03816 0.00000 -0.00000 0.00000 -0.00000 -0.03816 D40 -2.56369 0.00000 0.00000 0.00000 0.00000 -2.56369 D41 2.45035 0.00000 -0.00000 0.00000 -0.00000 2.45035 D42 -0.07518 0.00000 0.00000 0.00000 0.00000 -0.07518 D43 0.10051 -0.00000 -0.00000 0.00000 -0.00000 0.10051 D44 2.67379 -0.00000 -0.00000 -0.00000 -0.00000 2.67379 D45 -2.36170 -0.00000 -0.00000 0.00000 -0.00000 -2.36171 D46 0.21158 0.00000 0.00000 -0.00000 -0.00000 0.21158 D47 -2.85276 0.00000 0.00001 0.00000 0.00001 -2.85276 D48 0.30327 0.00000 0.00001 0.00000 0.00001 0.30328 D49 -0.25742 -0.00000 0.00000 0.00000 0.00000 -0.25741 D50 2.89862 0.00000 0.00000 0.00000 0.00000 2.89862 D51 2.32167 -0.00000 0.00001 0.00000 0.00001 2.32168 D52 -0.80548 -0.00000 0.00001 0.00000 0.00001 -0.80547 D53 0.03072 -0.00000 -0.00001 -0.00000 -0.00001 0.03071 D54 3.04231 -0.00000 -0.00001 -0.00000 -0.00001 3.04230 D55 -2.52080 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2.76700 -0.00000 0.00000 -0.00000 0.00000 2.76701 D74 -0.24009 0.00000 0.00001 -0.00000 0.00000 -0.24008 D75 -0.09113 -0.00000 -0.00000 0.00000 0.00000 -0.09113 D76 3.02336 0.00000 0.00000 -0.00000 0.00000 3.02336 D77 1.24785 -0.00000 -0.00000 0.00000 0.00000 1.24785 D78 -1.92085 0.00000 0.00000 -0.00000 0.00000 -1.92084 D79 -2.68773 -0.00000 -0.00000 0.00000 0.00000 -2.68773 D80 0.42675 -0.00000 0.00000 0.00000 0.00000 0.42676 D81 0.00534 0.00000 0.00000 -0.00000 0.00000 0.00534 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D83 3.13998 0.00000 -0.00000 -0.00000 -0.00000 3.13998 D84 -0.00094 -0.00000 -0.00000 0.00000 0.00000 -0.00094 D85 3.14124 -0.00000 -0.00001 0.00000 -0.00001 3.14123 D86 -0.00036 -0.00000 -0.00002 -0.00000 -0.00002 -0.00038 D87 -0.00106 -0.00000 -0.00002 -0.00000 -0.00002 -0.00107 D88 3.14052 -0.00000 -0.00002 -0.00000 -0.00002 3.14051 D89 -3.14150 0.00000 -0.00000 -0.00000 -0.00000 -3.14150 D90 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D91 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00010 D92 -3.14133 0.00000 -0.00000 -0.00000 -0.00000 -3.14133 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.14151 -0.00000 -0.00000 0.00000 -0.00000 -3.14151 D97 -0.00023 -0.00000 -0.00000 0.00000 -0.00000 -0.00023 D98 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D99 3.14121 -0.00000 -0.00000 0.00000 -0.00000 3.14121 D100 -0.00026 -0.00000 0.00000 0.00000 0.00000 -0.00026 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14128 0.00000 0.00000 -0.00000 0.00000 -3.14127 D103 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D104 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D105 0.00013 0.00000 0.00000 -0.00000 0.00000 0.00013 D106 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14151 0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00025 -0.00000 -0.00000 0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 0.00000 -0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.824852D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733004 5.276212 7.319072 2 9 0 -1.124212 7.878420 3.771803 3 9 0 3.834153 9.718470 3.960915 4 8 0 3.139138 5.677426 4.877607 5 1 0 3.376320 5.429708 3.957938 6 7 0 5.318610 7.406521 0.969544 7 7 0 4.495085 6.001974 2.519038 8 7 0 4.997054 7.113097 3.110127 9 7 0 2.016966 7.547543 8.471805 10 7 0 -0.448140 9.374180 15.437719 11 6 0 4.708249 6.228164 1.237134 12 6 0 5.478259 7.936424 2.169356 13 6 0 4.934061 7.260087 4.554958 14 6 0 3.530429 6.987303 5.059258 15 6 0 2.380813 8.044518 4.920496 16 6 0 1.044592 7.520274 4.566454 17 6 0 0.090862 8.347834 4.105454 18 6 0 0.283468 9.778366 4.193795 19 6 0 1.558939 10.217533 4.182582 20 6 0 2.589601 9.395875 4.384306 21 6 0 3.039588 7.615153 6.291356 22 6 0 2.290488 6.927911 7.363242 23 6 0 1.090018 5.482130 8.895553 24 6 0 1.333202 6.743669 9.357344 25 6 0 0.942605 7.293540 10.668629 26 6 0 0.246648 6.522428 11.606422 27 6 0 -0.113170 7.052115 12.832595 28 6 0 0.221098 8.374175 13.142841 29 6 0 0.916072 9.154774 12.215169 30 6 0 1.270763 8.614330 10.991103 31 6 0 -0.149284 8.927525 14.412513 32 1 0 4.413394 5.519014 0.476978 33 1 0 5.925092 8.892313 2.399087 34 1 0 0.837684 6.466691 4.694721 35 1 0 -0.579329 10.398597 4.430583 36 1 0 3.646644 8.420315 6.691224 37 1 0 0.580439 4.667283 9.387230 38 1 0 -0.020241 5.496178 11.383080 39 1 0 -0.652105 6.446659 13.551909 40 1 0 1.174971 10.179348 12.455901 41 1 0 1.809029 9.212609 10.267104 42 1 0 5.278734 8.256703 4.810836 43 1 0 5.595407 6.522607 5.016218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245787 0.000000 3 F 5.951949 5.292157 0.000000 4 O 2.845862 4.923751 4.201595 0.000000 5 H 3.744498 5.126951 4.313131 0.981535 0.000000 6 N 7.596795 7.041683 4.061653 4.797169 4.075633 7 N 5.585350 6.055325 4.040815 2.739849 1.910381 8 N 5.634126 6.204307 2.977272 2.938875 2.485832 9 N 2.562884 5.662728 5.325713 4.204148 5.167984 10 N 9.352174 11.780830 12.254534 11.749489 12.726771 11 C 6.837270 6.570045 4.512788 4.002308 3.132785 12 C 6.900959 6.794396 3.014707 4.231925 3.728378 13 C 4.671493 6.139897 2.757958 2.414678 2.476546 14 C 3.356385 4.910937 2.959371 1.379088 1.913834 15 C 3.719723 3.692192 2.415597 2.485965 2.958849 16 C 3.617545 2.337402 3.602832 2.807139 3.190253 17 C 4.739075 1.344647 3.988955 4.125444 4.396755 18 C 5.669030 2.401965 3.558818 5.043823 5.341553 19 C 5.855299 3.583223 2.339829 4.857228 5.126072 20 C 5.130130 4.058353 1.353602 3.791069 4.065858 21 C 2.869496 4.873878 3.238245 2.400705 3.214716 22 C 1.743802 5.045996 4.663256 2.909003 3.875531 23 C 1.714972 6.074358 7.058860 4.514523 5.441504 24 C 2.543192 6.206836 6.650236 4.946344 5.920676 25 C 3.989221 7.223574 7.696413 6.400978 7.377684 26 C 4.705708 8.068409 9.029876 7.372752 8.335958 27 C 6.079567 9.154394 10.069633 8.703396 9.673070 28 C 6.767535 9.480083 9.958366 9.170687 10.148288 29 C 6.299396 8.779650 8.773007 8.418656 9.386735 30 C 4.984026 7.641712 7.563970 7.034988 8.002537 31 C 8.197073 10.736657 11.212906 10.596758 11.574227 32 H 7.352393 6.862051 5.487146 4.584142 3.633261 33 H 7.406486 7.252931 2.737493 4.923424 4.573389 34 H 3.017624 2.587237 4.482339 2.439892 2.839517 35 H 6.318946 2.661236 4.490209 6.026298 6.368705 36 H 3.733844 5.619407 3.029019 3.327192 4.060500 37 H 2.444684 6.689563 8.096050 5.282426 6.154303 38 H 4.431526 8.051420 9.368706 7.234342 8.165402 39 H 6.775467 9.895620 11.082347 9.497828 10.454983 40 H 7.123143 9.273299 8.913386 9.030824 9.981002 41 H 4.918526 7.250717 6.642669 6.581290 7.521457 42 H 5.267521 6.497723 2.223947 3.351866 3.512623 43 H 4.666346 6.967070 3.798581 2.601308 2.690489 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197845 6.630632 6.149574 0.000000 10 N 15.698891 14.237259 13.664997 7.611656 0.000000 11 C 1.353761 1.319045 2.091558 7.830979 15.431862 12 C 1.321300 2.197955 1.339581 7.200878 14.602699 13 C 3.608950 2.433212 1.453655 4.892215 12.323634 14 C 4.483202 2.890355 2.442525 3.774905 11.368317 15 C 4.964647 3.795937 3.315072 3.604325 10.971916 16 C 5.587301 4.289878 4.231860 4.024676 11.128774 17 C 6.168416 5.236120 5.156159 4.838942 11.391406 18 C 6.432270 5.899463 5.522308 5.126690 11.274947 19 C 5.688632 5.399933 4.754821 5.073073 11.463757 20 C 4.802668 4.316093 3.553933 4.522377 11.463258 21 C 5.793027 4.353298 3.768813 2.409291 9.945570 22 C 7.090696 5.402214 5.044679 1.299104 8.870259 23 C 9.187268 7.247390 7.169110 2.303199 7.766203 24 C 9.310104 7.570339 7.251759 1.377652 6.860300 25 C 10.641168 8.983546 8.579165 2.458619 5.385856 26 C 11.817343 10.044931 9.752040 3.743088 4.826391 27 C 13.052273 11.344966 10.983829 4.878465 3.505832 28 C 13.232919 11.694421 11.182818 5.072183 2.591207 29 C 12.202574 10.805759 10.184529 4.219944 3.506286 30 C 10.875455 9.433797 8.845831 2.835792 4.827462 31 C 14.591941 13.098998 12.550732 6.472171 1.157524 32 H 2.150517 2.099985 3.132928 8.589241 16.196314 33 H 2.149184 3.226975 2.128953 7.345731 14.520889 34 H 5.902451 4.280904 4.497681 4.101866 11.203518 35 H 7.464382 6.980972 6.605615 5.585761 11.055481 36 H 6.046559 4.896464 4.044340 2.566719 9.704549 37 H 10.040474 8.017350 8.055465 3.346268 7.734421 38 H 11.857255 9.960685 9.809660 4.102906 5.626907 39 H 13.960182 12.182591 11.890666 5.843230 3.488303 40 H 12.521770 11.278956 10.552427 4.848544 3.489129 41 H 10.100680 8.806566 8.111336 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954265 12.123386 43 H 4.151324 2.778070 2.083239 5.079057 12.379968 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070895 3.611982 1.516217 0.000000 15 C 4.720515 4.144229 2.695928 1.567984 0.000000 16 C 5.116278 5.057338 3.898180 2.589652 1.478400 17 C 5.834426 5.739494 4.984158 3.819870 2.449524 18 C 6.397223 5.871708 5.300960 4.368273 2.816590 19 C 5.874426 4.961614 4.502955 3.884549 2.437620 20 C 4.942444 3.921779 3.176036 2.672440 1.468761 21 C 5.500303 4.800127 2.594259 1.467373 1.580378 22 C 6.623021 6.177009 3.871083 2.617121 2.687374 23 C 8.502914 8.397735 6.064533 4.789395 4.902352 24 C 8.808774 8.382800 6.024598 4.833291 4.740813 25 C 10.211180 9.655212 7.301357 6.185116 5.972725 26 C 11.292237 10.882434 8.499360 7.339256 7.181436 27 C 12.584899 12.072728 9.697271 8.585148 8.355006 28 C 12.902935 12.175662 9.859257 8.844172 8.507643 29 C 11.977600 11.100283 8.855106 7.920848 7.522658 30 C 10.613671 9.797235 7.528458 6.552868 6.197512 31 C 14.299398 13.510974 11.215709 10.236606 9.863035 32 H 1.080589 3.137188 4.464567 4.892116 5.500401 33 H 3.150956 1.079889 2.879945 4.054626 4.431498 34 H 5.195486 5.483842 4.174844 2.766731 2.218504 35 H 7.453127 6.918802 6.345327 5.377942 3.813678 36 H 5.973243 4.902679 2.750855 2.174935 2.208852 37 H 9.268183 9.315236 7.001965 5.728548 5.882072 38 H 11.217604 11.003683 8.618570 7.404150 7.350108 39 H 13.432602 13.013965 10.621301 9.482141 9.287250 40 H 12.407926 11.373743 9.223760 8.393310 7.924259 41 H 9.942472 8.981394 6.797557 5.919194 5.502507 42 H 4.148706 2.668296 1.085134 2.174779 2.907748 43 H 3.892970 3.180758 1.092710 2.117057 3.557947 16 17 18 19 20 16 C 0.000000 17 C 1.344238 0.000000 18 C 2.411880 1.446141 0.000000 19 C 2.772565 2.378439 1.349006 0.000000 20 C 2.436824 2.723939 2.345387 1.333447 0.000000 21 C 2.638996 3.742990 4.083559 3.662190 2.647698 22 C 3.118521 4.179440 4.711541 4.633938 3.879998 23 C 4.785101 5.670592 6.419867 6.697464 6.157719 24 C 4.861999 5.630195 6.080589 6.236734 5.774413 25 C 6.107238 6.701662 6.966513 7.141318 6.828260 26 C 7.154968 7.721457 8.096266 8.395792 8.118195 27 C 8.359945 8.825163 9.067449 9.361546 9.174518 28 C 8.658042 9.038363 9.058756 9.245217 9.130477 29 C 7.822464 8.191434 8.070408 8.128050 8.011320 30 C 6.521060 6.991090 6.966572 7.000662 6.782324 31 C 10.017513 10.326140 10.263206 10.451490 10.406045 32 H 5.663717 6.312872 7.000935 6.629894 5.798576 33 H 5.513552 6.102982 5.986150 4.899016 3.914099 34 H 1.081342 2.108004 3.394890 3.853741 3.427199 35 H 3.307615 2.181855 1.088657 2.160203 3.324110 36 H 3.477844 4.397163 4.403681 3.725828 2.718627 37 H 5.620932 6.456260 7.292676 7.671447 7.171162 38 H 7.190079 7.817169 8.373482 8.753981 8.426254 39 H 9.207053 9.664469 9.977468 10.338883 10.161273 40 H 8.326527 8.617407 8.319733 8.282313 8.231990 41 H 5.995479 6.454910 6.287488 6.172020 5.937188 42 H 4.304650 5.236400 5.258220 4.251640 2.951454 43 H 4.680550 5.870346 6.284348 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365237 0.000000 25 C 4.864288 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447338 6.306966 5.211372 4.269111 2.794649 29 C 6.478527 5.512634 4.953627 3.762258 2.420058 30 C 5.120031 4.128586 3.772886 2.484439 1.398628 31 C 8.822948 7.722899 6.621439 5.702782 4.228332 32 H 6.331520 7.342503 9.050889 9.478832 10.911695 33 H 5.010692 6.458488 8.787000 8.609266 9.786041 34 H 2.952387 3.073169 4.322039 4.697053 6.031771 35 H 4.930172 5.374197 6.847942 6.425670 7.132382 36 H 1.084756 2.125568 4.475302 3.907857 4.939757 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228584 6.869501 5.064282 4.650165 3.402000 40 H 6.932064 6.144217 5.894671 4.629253 3.402384 41 H 4.457882 3.726133 4.039134 2.673899 2.143534 42 H 2.759946 4.148504 6.475223 6.207031 7.351425 43 H 3.058079 4.073731 6.035757 6.087745 7.361567 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421101 1.397462 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433683 2.452539 3.717616 32 H 11.926154 13.247696 13.643730 12.776351 11.401927 33 H 11.074119 12.194467 12.175068 11.023368 9.775623 34 H 6.937149 8.214124 8.682707 7.986806 6.666658 35 H 8.197535 9.055940 8.980111 8.023908 7.046053 36 H 6.270655 7.329707 7.304783 6.205595 4.916443 37 H 2.911666 4.247242 5.289120 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403056 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631894 9.740241 9.747605 8.640804 7.374784 43 H 8.487639 9.693502 9.917333 8.980500 7.666623 31 32 33 34 35 31 C 0.000000 32 H 15.054405 0.000000 33 H 13.461861 4.166399 0.000000 34 H 10.072998 5.610094 6.085664 0.000000 35 H 10.098906 8.023004 6.978779 4.187789 0.000000 36 H 8.618853 6.900892 4.882269 3.961430 5.184876 37 H 6.628396 9.737021 9.759628 5.032264 7.665596 38 H 4.579111 11.772880 11.295701 6.812641 8.525462 39 H 2.673605 14.052531 13.176729 8.981628 9.940910 40 H 2.673769 13.255214 11.196412 8.610081 8.217747 41 H 4.593547 10.782947 8.885396 6.287689 6.416837 42 H 11.050140 5.198662 2.576492 4.789630 6.248936 43 H 11.272775 4.796775 3.545923 4.768901 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545746 0.000000 38 H 6.634014 2.243057 0.000000 39 H 8.333279 4.693601 2.450813 0.000000 40 H 6.514205 6.336645 4.950915 4.297953 0.000000 41 H 4.097740 4.789948 4.289929 4.949505 2.475368 42 H 2.495266 7.476717 8.882232 10.717158 8.887320 43 H 3.194467 6.906365 8.551374 10.578052 9.394727 41 42 43 41 H 0.000000 42 H 6.536320 0.000000 43 H 7.010319 1.774698 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): 0.3202117 0.0637647 0.0616382 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 2859.4095983355 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000018 -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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 572. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2563 811. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2091. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 1162 218. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000000963 0.000000099 -0.000000555 2 9 0.000000635 0.000001927 -0.000000463 3 9 0.000001302 -0.000000080 0.000000666 4 8 -0.000000448 -0.000000043 -0.000000012 5 1 -0.000000380 0.000000063 -0.000000372 6 7 0.000000785 -0.000000131 0.000000503 7 7 0.000000086 -0.000000154 0.000000126 8 7 0.000000337 -0.000000459 0.000000327 9 7 -0.000000294 -0.000000272 0.000000012 10 7 -0.000000491 -0.000000894 -0.000000767 11 6 0.000000461 0.000000159 0.000000171 12 6 0.000000958 -0.000000492 0.000000607 13 6 0.000000211 -0.000000787 0.000000406 14 6 0.000000206 0.000000068 -0.000000058 15 6 0.000000333 0.000000074 0.000000233 16 6 0.000000404 0.000000852 -0.000000211 17 6 0.000000778 0.000001493 -0.000000228 18 6 0.000001271 0.000001217 0.000000144 19 6 0.000001360 0.000000670 0.000000426 20 6 0.000001308 0.000000488 0.000000377 21 6 0.000000006 -0.000000295 0.000000159 22 6 -0.000000383 -0.000000165 -0.000000088 23 6 -0.000001178 0.000000114 -0.000000561 24 6 -0.000000686 -0.000000122 -0.000000288 25 6 -0.000000712 -0.000000228 -0.000000258 26 6 -0.000001143 -0.000000069 -0.000000469 27 6 -0.000001087 -0.000000199 -0.000000553 28 6 -0.000000703 -0.000000382 -0.000000114 29 6 -0.000000286 -0.000000606 0.000000053 30 6 -0.000000263 -0.000000401 0.000000032 31 6 -0.000000825 -0.000000151 0.000000600 32 1 0.000000207 0.000000318 -0.000000055 33 1 0.000001227 -0.000000618 0.000000786 34 1 -0.000000120 0.000000971 -0.000000421 35 1 0.000001583 0.000001591 0.000000123 36 1 0.000000392 -0.000000522 0.000000371 37 1 -0.000001580 0.000000154 -0.000000805 38 1 -0.000001510 -0.000000021 -0.000000744 39 1 -0.000001492 -0.000000149 -0.000000622 40 1 0.000000106 -0.000000616 0.000000327 41 1 0.000000082 -0.000000485 0.000000217 42 1 0.000000594 -0.000000868 0.000000612 43 1 -0.000000088 -0.000001049 0.000000359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001927 RMS 0.000000658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000775 RMS 0.000000080 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 124 160 208 210 211 223 DE= -9.09D-13 DEPred=-2.82D-11 R= 3.22D-02 Trust test= 3.22D-02 RLast= 4.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00002 0.00103 0.00137 0.00293 0.00384 Eigenvalues --- 0.01025 0.01287 0.01439 0.01637 0.01676 Eigenvalues --- 0.01818 0.01866 0.01904 0.01993 0.02029 Eigenvalues --- 0.02069 0.02105 0.02150 0.02169 0.02186 Eigenvalues --- 0.02221 0.02232 0.02257 0.02289 0.02417 Eigenvalues --- 0.02440 0.02472 0.02514 0.02617 0.02763 Eigenvalues --- 0.02823 0.03106 0.03466 0.03876 0.05218 Eigenvalues --- 0.05378 0.05661 0.06105 0.06368 0.06816 Eigenvalues --- 0.07298 0.07475 0.08192 0.09561 0.11643 Eigenvalues --- 0.12782 0.13068 0.15038 0.15621 0.15784 Eigenvalues --- 0.15845 0.15931 0.16001 0.16011 0.16117 Eigenvalues --- 0.16433 0.17290 0.18872 0.19985 0.20951 Eigenvalues --- 0.21488 0.21986 0.22471 0.22799 0.23487 Eigenvalues --- 0.23825 0.24046 0.24335 0.24466 0.24782 Eigenvalues --- 0.24969 0.25407 0.25563 0.26231 0.27877 Eigenvalues --- 0.28590 0.29242 0.29917 0.31359 0.31758 Eigenvalues --- 0.32272 0.33189 0.34157 0.34636 0.34885 Eigenvalues --- 0.35160 0.35260 0.35308 0.35392 0.35434 Eigenvalues --- 0.35480 0.35541 0.35616 0.35729 0.35957 Eigenvalues --- 0.36003 0.36116 0.36289 0.39781 0.40529 Eigenvalues --- 0.42202 0.42744 0.43798 0.46040 0.46466 Eigenvalues --- 0.46537 0.46963 0.47888 0.49003 0.49575 Eigenvalues --- 0.50449 0.50955 0.51372 0.52523 0.53702 Eigenvalues --- 0.55643 0.56545 0.57342 0.59238 0.61026 Eigenvalues --- 0.64230 0.64875 1.16881 Eigenvalue 1 is 2.40D-05 Eigenvector: D87 D88 D85 D86 D75 1 -0.45360 -0.45253 -0.42636 -0.42529 -0.17068 D77 D76 D78 D79 D80 1 -0.16857 -0.16158 -0.15947 -0.15827 -0.14917 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-1.29329454D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31507 0.68493 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002279 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.24083 0.00000 -0.00000 0.00000 0.00000 3.24083 R3 2.54101 -0.00000 -0.00000 0.00000 0.00000 2.54102 R4 2.55794 -0.00000 0.00000 -0.00000 -0.00000 2.55793 R5 1.85483 0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60610 0.00000 -0.00000 0.00000 0.00000 2.60610 R7 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49689 -0.00000 -0.00000 0.00000 0.00000 2.49690 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 0.00000 -0.00000 0.00000 0.00000 2.49263 R11 2.53144 0.00000 0.00000 -0.00000 -0.00000 2.53144 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60338 -0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 0.00000 -0.00001 -0.00001 2.18740 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 -0.00000 -0.00000 0.00000 0.00000 2.05061 R20 2.06492 0.00000 -0.00000 0.00000 0.00000 2.06492 R21 2.96306 0.00000 -0.00000 0.00001 0.00001 2.96307 R22 2.77293 0.00000 0.00000 0.00000 0.00000 2.77293 R23 2.79377 -0.00000 0.00000 -0.00000 -0.00000 2.79377 R24 2.77556 0.00000 -0.00000 0.00001 0.00001 2.77556 R25 2.98648 -0.00000 0.00000 -0.00000 -0.00000 2.98648 R26 2.54024 0.00000 -0.00000 0.00000 0.00000 2.54024 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73281 -0.00000 0.00000 -0.00001 -0.00001 2.73280 R29 2.54925 -0.00000 -0.00000 0.00000 0.00000 2.54925 R30 2.05726 -0.00000 -0.00000 -0.00000 -0.00000 2.05726 R31 2.51985 -0.00000 -0.00000 0.00000 0.00000 2.51985 R32 2.79168 0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 0.00000 -0.00000 0.00000 0.00000 2.04781 R41 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 0.00000 -0.00000 0.00000 0.00000 2.04793 R43 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R44 2.70927 0.00000 0.00000 -0.00000 -0.00000 2.70927 R45 2.61590 0.00000 -0.00000 0.00000 0.00000 2.61590 R46 2.04818 0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04566 0.00000 -0.00000 0.00000 0.00000 2.04566 A1 1.55364 -0.00000 0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 -0.00000 -0.00000 0.00000 0.00000 1.86980 A3 1.79678 0.00000 0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 0.00000 -0.00000 -0.00000 1.79616 A5 1.90786 0.00000 -0.00000 0.00000 0.00000 1.90786 A6 2.09492 -0.00000 -0.00000 0.00000 0.00000 2.09492 A7 2.28028 -0.00000 0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 0.00000 -0.00000 0.00000 0.00000 1.95486 A9 1.99789 0.00000 -0.00000 0.00000 0.00000 1.99789 A10 2.15941 -0.00000 0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 -0.00000 -0.00000 0.00000 0.00000 2.12589 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 -0.00000 0.00000 -0.00001 -0.00001 2.21200 A14 2.14513 0.00000 -0.00000 0.00001 0.00001 2.14514 A15 1.93105 0.00000 0.00000 -0.00000 -0.00000 1.93105 A16 1.88965 0.00000 0.00000 -0.00000 -0.00000 1.88965 A17 1.90190 -0.00000 -0.00000 0.00000 0.00000 1.90190 A18 1.96151 -0.00000 0.00000 -0.00000 -0.00000 1.96151 A19 1.87389 0.00000 -0.00000 0.00000 0.00000 1.87389 A20 1.90506 0.00000 0.00000 0.00000 0.00000 1.90506 A21 1.97114 -0.00000 0.00000 -0.00000 -0.00000 1.97114 A22 2.00505 0.00000 0.00000 -0.00000 -0.00000 2.00504 A23 2.00655 0.00000 -0.00000 -0.00000 -0.00000 2.00654 A24 2.12704 0.00000 -0.00000 0.00001 0.00001 2.12705 A25 2.10826 0.00000 0.00000 0.00000 0.00000 2.10827 A26 2.03172 0.00000 0.00000 -0.00001 -0.00001 2.03171 A27 2.15129 -0.00000 0.00000 -0.00001 -0.00001 2.15129 A28 1.94692 0.00000 -0.00000 0.00000 0.00000 1.94692 A29 2.08076 0.00000 0.00000 0.00001 0.00001 2.08077 A30 2.10294 -0.00000 -0.00000 0.00000 0.00000 2.10294 A31 2.10028 -0.00000 -0.00000 0.00000 0.00000 2.10028 A32 2.08293 0.00000 -0.00000 0.00000 0.00000 2.08293 A33 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A34 2.10750 -0.00000 0.00000 -0.00000 -0.00000 2.10749 A35 2.07241 -0.00000 -0.00000 0.00000 0.00000 2.07241 A36 2.08696 0.00000 -0.00000 0.00000 0.00000 2.08696 A37 2.03471 -0.00000 -0.00000 0.00000 0.00000 2.03471 A38 2.06156 0.00000 -0.00000 0.00001 0.00000 2.06157 A39 2.17204 -0.00000 0.00000 -0.00001 -0.00001 2.17203 A40 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 A41 2.05348 0.00000 0.00000 -0.00000 -0.00000 2.05348 A42 2.11354 0.00000 -0.00000 0.00000 0.00000 2.11355 A43 2.10864 -0.00000 -0.00000 -0.00000 -0.00000 2.10864 A44 2.18929 -0.00000 -0.00000 0.00001 0.00001 2.18930 A45 2.02630 -0.00000 0.00000 -0.00001 -0.00001 2.02629 A46 2.14647 0.00000 0.00000 -0.00001 -0.00000 2.14646 A47 1.92983 -0.00000 0.00000 -0.00000 -0.00000 1.92983 A48 1.94079 0.00000 -0.00000 0.00000 0.00000 1.94079 A49 1.98896 0.00000 -0.00000 0.00000 0.00000 1.98896 A50 2.19489 -0.00000 0.00000 0.00000 0.00000 2.19489 A51 2.09905 -0.00000 -0.00000 -0.00000 -0.00000 2.09905 A52 1.93382 0.00000 -0.00000 -0.00000 -0.00000 1.93382 A53 2.10020 -0.00000 0.00000 -0.00000 -0.00000 2.10020 A54 2.24914 -0.00000 -0.00000 0.00000 0.00000 2.24915 A55 1.99344 -0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 -0.00000 0.00000 -0.00000 -0.00000 2.07771 A57 2.21203 0.00000 -0.00000 0.00000 0.00000 2.21203 A58 2.12019 -0.00000 -0.00000 0.00000 0.00000 2.12019 A59 2.08866 0.00000 -0.00000 0.00000 0.00000 2.08866 A60 2.07433 -0.00000 0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 0.00000 0.00000 -0.00000 -0.00000 2.10874 A62 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A63 2.07288 0.00000 -0.00000 0.00000 0.00000 2.07289 A64 2.09030 0.00000 -0.00000 0.00000 0.00000 2.09030 A65 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A66 2.09412 -0.00000 -0.00000 -0.00000 -0.00000 2.09412 A67 2.09399 -0.00000 0.00000 -0.00000 -0.00000 2.09399 A68 2.09391 0.00000 -0.00000 0.00000 0.00000 2.09391 A69 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A70 2.09018 0.00000 -0.00000 0.00000 0.00000 2.09018 A71 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A72 2.09932 -0.00000 0.00000 -0.00000 -0.00000 2.09932 A73 2.10883 -0.00000 0.00000 -0.00000 -0.00000 2.10883 A74 2.07645 -0.00000 -0.00000 0.00000 0.00000 2.07645 A75 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 A76 3.14156 -0.00000 -0.00000 0.00001 0.00001 3.14157 A77 3.14184 -0.00000 -0.00000 0.00000 0.00000 3.14184 D1 0.00921 -0.00000 -0.00000 0.00000 0.00000 0.00921 D2 3.12518 -0.00000 -0.00000 0.00001 0.00001 3.12519 D3 -0.00784 0.00000 0.00000 -0.00000 -0.00000 -0.00784 D4 3.14003 0.00000 -0.00000 0.00000 -0.00000 3.14003 D5 -0.81324 -0.00000 0.00000 -0.00002 -0.00002 -0.81326 D6 1.73356 0.00000 0.00000 -0.00002 -0.00002 1.73354 D7 2.95455 -0.00000 0.00000 -0.00002 -0.00002 2.95453 D8 -0.00820 0.00000 -0.00000 0.00001 0.00001 -0.00819 D9 3.13399 0.00000 -0.00000 0.00000 0.00000 3.13399 D10 0.00769 -0.00000 0.00000 -0.00001 -0.00000 0.00769 D11 -3.13187 0.00000 -0.00000 0.00001 0.00001 -3.13186 D12 -0.00009 -0.00000 -0.00000 0.00000 0.00000 -0.00009 D13 3.12650 0.00000 -0.00000 0.00001 0.00001 3.12651 D14 0.00525 -0.00000 0.00000 -0.00001 -0.00000 0.00524 D15 -3.13693 0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00506 0.00000 -0.00000 0.00000 0.00000 -0.00506 D17 3.13459 -0.00000 0.00000 -0.00001 -0.00001 3.13458 D18 -3.12954 0.00000 0.00000 -0.00001 -0.00001 -3.12954 D19 0.01011 -0.00000 0.00000 -0.00002 -0.00002 0.01010 D20 -0.87100 -0.00000 -0.00000 0.00000 0.00000 -0.87100 D21 -3.02768 -0.00000 -0.00000 0.00001 0.00001 -3.02767 D22 1.18541 -0.00000 -0.00000 0.00001 0.00001 1.18542 D23 2.25193 -0.00000 -0.00000 0.00002 0.00001 2.25194 D24 0.09526 -0.00000 -0.00001 0.00002 0.00001 0.09527 D25 -1.97484 -0.00000 -0.00001 0.00002 0.00002 -1.97482 D26 -0.00786 0.00000 0.00000 -0.00000 -0.00000 -0.00786 D27 -3.12539 0.00000 0.00000 -0.00001 -0.00001 -3.12540 D28 0.00162 0.00000 -0.00000 -0.00000 -0.00000 0.00161 D29 -3.14060 0.00000 0.00000 -0.00000 -0.00000 -3.14060 D30 1.14998 -0.00000 -0.00000 0.00001 0.00001 1.15000 D31 -1.34989 -0.00000 -0.00000 0.00001 0.00001 -1.34988 D32 -2.65845 -0.00000 -0.00000 0.00001 0.00001 -2.65844 D33 -3.01855 0.00000 -0.00000 0.00001 0.00001 -3.01854 D34 0.76476 -0.00000 -0.00000 0.00001 0.00001 0.76476 D35 -0.54380 -0.00000 -0.00000 0.00001 0.00001 -0.54379 D36 -0.92350 0.00000 -0.00000 0.00001 0.00001 -0.92349 D37 2.85981 -0.00000 -0.00000 0.00001 0.00001 2.85982 D38 1.55126 -0.00000 -0.00000 0.00001 0.00001 1.55126 D39 -0.03816 -0.00000 0.00000 -0.00001 -0.00001 -0.03817 D40 -2.56369 -0.00000 -0.00000 0.00000 0.00000 -2.56369 D41 2.45035 -0.00000 0.00000 -0.00001 -0.00001 2.45034 D42 -0.07518 -0.00000 -0.00000 0.00001 0.00000 -0.07518 D43 0.10051 0.00000 0.00000 -0.00000 -0.00000 0.10050 D44 2.67379 0.00000 0.00000 0.00000 0.00000 2.67380 D45 -2.36171 0.00000 0.00000 -0.00000 -0.00000 -2.36171 D46 0.21158 0.00000 0.00000 0.00001 0.00001 0.21159 D47 -2.85276 -0.00000 -0.00001 0.00004 0.00003 -2.85273 D48 0.30328 0.00000 -0.00000 0.00003 0.00003 0.30331 D49 -0.25741 -0.00000 -0.00000 0.00002 0.00001 -0.25740 D50 2.89862 0.00000 -0.00000 0.00002 0.00001 2.89863 D51 2.32168 -0.00000 -0.00001 0.00004 0.00003 2.32171 D52 -0.80547 -0.00000 -0.00001 0.00003 0.00003 -0.80544 D53 0.03071 0.00000 0.00001 -0.00004 -0.00004 0.03067 D54 3.04230 0.00000 0.00001 -0.00004 -0.00004 3.04226 D55 -2.52081 -0.00000 0.00000 -0.00003 -0.00002 -2.52083 D56 0.49078 0.00000 0.00000 -0.00003 -0.00002 0.49076 D57 1.19138 0.00000 0.00001 -0.00005 -0.00004 1.19134 D58 -2.08021 0.00000 0.00001 -0.00005 -0.00004 -2.08025 D59 -0.21487 0.00000 0.00000 -0.00002 -0.00002 -0.21490 D60 -2.56671 0.00000 0.00000 -0.00002 -0.00002 -2.56672 D61 2.31336 0.00000 0.00000 -0.00000 -0.00000 2.31336 D62 -0.03848 0.00000 -0.00000 0.00000 0.00000 -0.03847 D63 3.13313 0.00000 0.00000 -0.00000 -0.00000 3.13313 D64 -0.20400 -0.00000 0.00000 -0.00001 -0.00001 -0.20401 D65 -0.02304 -0.00000 0.00000 -0.00000 -0.00000 -0.02304 D66 2.92301 -0.00000 0.00000 -0.00001 -0.00001 2.92300 D67 -2.84901 0.00000 0.00000 -0.00000 -0.00000 -2.84901 D68 0.46869 0.00000 0.00000 -0.00000 -0.00000 0.46869 D69 0.48420 0.00000 0.00000 0.00000 0.00000 0.48420 D70 -2.48129 0.00000 0.00000 0.00000 0.00000 -2.48129 D71 -0.25702 -0.00000 0.00000 -0.00001 -0.00001 -0.25703 D72 2.69608 -0.00000 0.00000 -0.00001 -0.00001 2.69608 D73 2.76701 0.00000 -0.00000 0.00002 0.00002 2.76703 D74 -0.24008 0.00000 -0.00000 0.00002 0.00002 -0.24007 D75 -0.09113 0.00000 -0.00000 -0.00000 -0.00000 -0.09113 D76 3.02336 0.00000 -0.00000 0.00001 0.00001 3.02337 D77 1.24785 0.00000 -0.00000 0.00000 0.00000 1.24786 D78 -1.92084 0.00000 -0.00000 0.00001 0.00001 -1.92083 D79 -2.68773 0.00000 -0.00000 -0.00001 -0.00001 -2.68774 D80 0.42676 0.00000 -0.00000 0.00001 0.00000 0.42676 D81 0.00534 -0.00000 -0.00000 0.00000 0.00000 0.00534 D82 -3.13558 -0.00000 -0.00000 0.00000 0.00000 -3.13557 D83 3.13998 0.00000 0.00000 -0.00000 0.00000 3.13998 D84 -0.00094 0.00000 -0.00000 0.00000 0.00000 -0.00094 D85 3.14123 0.00000 0.00001 -0.00001 0.00000 3.14123 D86 -0.00038 0.00000 0.00001 -0.00002 -0.00000 -0.00038 D87 -0.00107 0.00000 0.00001 -0.00001 -0.00000 -0.00108 D88 3.14051 0.00000 0.00001 -0.00002 -0.00001 3.14050 D89 -3.14150 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D90 0.00025 0.00000 0.00000 -0.00000 -0.00000 0.00025 D91 0.00010 -0.00000 -0.00000 0.00000 0.00000 0.00010 D92 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D93 -3.14144 -0.00000 -0.00000 0.00001 0.00001 -3.14143 D94 0.00009 0.00000 -0.00000 0.00000 0.00000 0.00009 D95 0.00014 -0.00000 -0.00000 0.00000 0.00000 0.00015 D96 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00023 0.00000 0.00000 -0.00001 -0.00000 -0.00023 D98 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14121 0.00000 0.00000 -0.00001 -0.00001 3.14120 D100 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D101 0.00011 -0.00000 -0.00000 0.00000 0.00000 0.00012 D102 -3.14127 -0.00000 -0.00000 0.00001 0.00001 -3.14127 D103 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D104 0.00019 -0.00000 -0.00000 0.00000 0.00000 0.00020 D105 0.00013 -0.00000 -0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14158 D107 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 0.00000 0.00000 3.14140 D111 3.14148 0.00000 0.00000 -0.00001 -0.00000 3.14148 D112 -0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.358402D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733001 5.276202 7.319079 2 9 0 -1.124196 7.878379 3.771777 3 9 0 3.834161 9.718475 3.960969 4 8 0 3.139144 5.677417 4.877606 5 1 0 3.376307 5.429709 3.957928 6 7 0 5.318604 7.406562 0.969547 7 7 0 4.495065 6.001999 2.519022 8 7 0 4.997046 7.113109 3.110125 9 7 0 2.016971 7.547532 8.471811 10 7 0 -0.448114 9.374204 15.437715 11 6 0 4.708235 6.228206 1.237121 12 6 0 5.478261 7.936444 2.169367 13 6 0 4.934064 7.260078 4.554959 14 6 0 3.530435 6.987295 5.059262 15 6 0 2.380812 8.044509 4.920514 16 6 0 1.044597 7.520256 4.566463 17 6 0 0.090870 8.347807 4.105439 18 6 0 0.283467 9.778338 4.193768 19 6 0 1.558934 10.217515 4.182569 20 6 0 2.589601 9.395870 4.384324 21 6 0 3.039596 7.615137 6.291365 22 6 0 2.290495 6.927896 7.363251 23 6 0 1.090005 5.482128 8.895556 24 6 0 1.333197 6.743666 9.357347 25 6 0 0.942598 7.293543 10.668630 26 6 0 0.246631 6.522440 11.606421 27 6 0 -0.113185 7.052132 12.832592 28 6 0 0.221101 8.374186 13.142841 29 6 0 0.916088 9.154774 12.215171 30 6 0 1.270772 8.614327 10.991105 31 6 0 -0.149272 8.927539 14.412513 32 1 0 4.413374 5.519071 0.476952 33 1 0 5.925098 8.892330 2.399106 34 1 0 0.837689 6.466674 4.694741 35 1 0 -0.579334 10.398570 4.430539 36 1 0 3.646655 8.420299 6.691229 37 1 0 0.580417 4.667284 9.387229 38 1 0 -0.020268 5.496191 11.383079 39 1 0 -0.652128 6.446681 13.551904 40 1 0 1.175003 10.179343 12.455906 41 1 0 1.809050 9.212600 10.267108 42 1 0 5.278742 8.256690 4.810846 43 1 0 5.595412 6.522590 5.016204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245784 0.000000 3 F 5.951938 5.292168 0.000000 4 O 2.845874 4.923734 4.201598 0.000000 5 H 3.744509 5.126906 4.313138 0.981536 0.000000 6 N 7.596811 7.041646 4.061665 4.797178 4.075646 7 N 5.585367 6.055270 4.040817 2.739853 1.910390 8 N 5.634137 6.204275 2.977276 2.938877 2.485840 9 N 2.562883 5.662747 5.325680 4.204154 5.167989 10 N 9.352173 11.780862 12.254473 11.749492 12.726773 11 C 6.837290 6.569993 4.512796 4.002318 3.132798 12 C 6.900970 6.794374 3.014720 4.231930 3.728389 13 C 4.671502 6.139885 2.757957 2.414675 2.476552 14 C 3.356394 4.910930 2.959365 1.379090 1.913836 15 C 3.719717 3.692191 2.415598 2.485967 2.958845 16 C 3.617537 2.337400 3.602840 2.807132 3.190231 17 C 4.739075 1.344648 3.988963 4.125433 4.396721 18 C 5.669034 2.401965 3.558821 5.043816 5.341522 19 C 5.855302 3.583224 2.339830 4.857225 5.126051 20 C 5.130127 4.058359 1.353600 3.791070 4.065852 21 C 2.869495 4.873887 3.238227 2.400705 3.214716 22 C 1.743802 5.046010 4.663235 2.909009 3.875536 23 C 1.714972 6.074357 7.058837 4.514535 5.441515 24 C 2.543193 6.206847 6.650204 4.946353 5.920684 25 C 3.989222 7.223590 7.696372 6.400986 7.377691 26 C 4.705711 8.068419 9.029837 7.372764 8.335969 27 C 6.079569 9.154409 10.069589 8.703407 9.673080 28 C 6.767537 9.480111 9.958318 9.170695 10.148295 29 C 6.299396 8.779684 8.772957 8.418661 9.386738 30 C 4.984025 7.641740 7.563922 7.034992 8.002539 31 C 8.197075 10.736689 11.212854 10.596765 11.574233 32 H 7.352420 6.861988 5.487154 4.584157 3.633276 33 H 7.406496 7.252921 2.737508 4.923430 4.573402 34 H 3.017608 2.587231 4.482351 2.439889 2.839501 35 H 6.318956 2.661241 4.490207 6.026295 6.368676 36 H 3.733847 5.619421 3.028983 3.327190 4.060499 37 H 2.444684 6.689555 8.096029 5.282438 6.154316 38 H 4.431529 8.051423 9.368673 7.234356 8.165415 39 H 6.775469 9.895631 11.082304 9.497840 10.454994 40 H 7.123141 9.273341 8.913331 9.030826 9.981001 41 H 4.918525 7.250752 6.642618 6.581292 7.521457 42 H 5.267525 6.497722 2.223943 3.351863 3.512628 43 H 4.666362 6.967058 3.798580 2.601304 2.690496 6 7 8 9 10 6 N 0.000000 7 N 2.247640 0.000000 8 N 2.184397 1.354973 0.000000 9 N 8.197843 6.630635 6.149573 0.000000 10 N 15.698872 14.237255 13.664985 7.611649 0.000000 11 C 1.353760 1.319045 2.091556 7.830981 15.431854 12 C 1.321300 2.197956 1.339580 7.200873 14.602676 13 C 3.608949 2.433213 1.453655 4.892217 12.323626 14 C 4.483203 2.890353 2.442522 3.774907 11.368310 15 C 4.964649 3.795929 3.315071 3.604314 10.971893 16 C 5.587295 4.289854 4.231848 4.024674 11.128767 17 C 6.168385 5.236074 5.156132 4.838957 11.391422 18 C 6.432227 5.899413 5.522279 5.126712 11.274967 19 C 5.688594 5.399892 4.754797 5.073086 11.463757 20 C 4.802657 4.316075 3.553924 4.522367 11.463230 21 C 5.793025 4.353295 3.768810 2.409289 9.945560 22 C 7.090700 5.402219 5.044681 1.299103 8.870252 23 C 9.187280 7.247406 7.169120 2.303198 7.766203 24 C 9.310107 7.570348 7.251763 1.377651 6.860297 25 C 10.641166 8.983552 8.579166 2.458617 5.385853 26 C 11.817347 10.044943 9.752045 3.743087 4.826390 27 C 13.052272 11.344976 10.983831 4.878463 3.505833 28 C 13.232911 11.694425 11.182816 5.072182 2.591203 29 C 12.202560 10.805757 10.184522 4.219943 3.506278 30 C 10.875443 9.433796 8.845824 2.835790 4.827456 31 C 14.591929 13.099000 12.550726 6.472169 1.157521 32 H 2.150514 2.099986 3.132927 8.589247 16.196313 33 H 2.149182 3.226977 2.128956 7.345725 14.520860 34 H 5.902462 4.280897 4.497681 4.101855 11.203505 35 H 7.464333 6.980921 6.605586 5.585794 11.055518 36 H 6.046547 4.896457 4.044330 2.566722 9.704540 37 H 10.040490 8.017369 8.055477 3.346268 7.734426 38 H 11.857265 9.960702 9.809671 4.102905 5.626910 39 H 13.960184 12.182604 11.890671 5.843228 3.488308 40 H 12.521749 11.278949 10.552413 4.848541 3.489118 41 H 10.100663 8.806559 8.111325 2.457392 5.644119 42 H 3.934449 3.309115 2.068715 4.954263 12.123369 43 H 4.151321 2.778075 2.083241 5.079071 12.379976 11 12 13 14 15 11 C 0.000000 12 C 2.092868 0.000000 13 C 3.481926 2.538635 0.000000 14 C 4.070896 3.611981 1.516215 0.000000 15 C 4.720512 4.144234 2.695934 1.567988 0.000000 16 C 5.116264 5.057336 3.898177 2.589650 1.478399 17 C 5.834382 5.739475 4.984150 3.819866 2.449525 18 C 6.397169 5.871683 5.300957 4.368272 2.816590 19 C 5.874381 4.961592 4.502956 3.884550 2.437622 20 C 4.942428 3.921775 3.176040 2.672441 1.468764 21 C 5.500301 4.800124 2.594260 1.467374 1.580376 22 C 6.623028 6.177010 3.871086 2.617125 2.687368 23 C 8.502932 8.397742 6.064543 4.789402 4.902340 24 C 8.808783 8.382800 6.024604 4.833295 4.740799 25 C 10.211186 9.655207 7.301362 6.185118 5.972708 26 C 11.292248 10.882433 8.499368 7.339261 7.181419 27 C 12.584908 12.072723 9.697277 8.585152 8.354988 28 C 12.902937 12.175651 9.859259 8.844174 8.507627 29 C 11.977594 11.100267 8.855103 7.920846 7.522641 30 C 10.613666 9.797221 7.528457 6.552867 6.197496 31 C 14.299396 13.510960 11.215708 10.236606 9.863018 32 H 1.080589 3.137187 4.464568 4.892119 5.500399 33 H 3.150955 1.079889 2.879947 4.054627 4.431507 34 H 5.195491 5.483853 4.174844 2.766731 2.218505 35 H 7.453069 6.918773 6.345327 5.377945 3.813678 36 H 5.973233 4.902666 2.750852 2.174930 2.208847 37 H 9.268205 9.315247 7.001976 5.728556 5.882059 38 H 11.217623 11.003688 8.618581 7.404157 7.350093 39 H 13.432614 13.013962 10.621308 9.482145 9.287232 40 H 12.407914 11.373720 9.223752 8.393305 7.924243 41 H 9.942462 8.981375 6.797551 5.919190 5.502492 42 H 4.148703 2.668291 1.085134 2.174776 2.907756 43 H 3.892970 3.180753 1.092711 2.117059 3.557956 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411877 1.446137 0.000000 19 C 2.772566 2.378438 1.349006 0.000000 20 C 2.436829 2.723943 2.345389 1.333447 0.000000 21 C 2.638998 3.743001 4.083576 3.662206 2.647699 22 C 3.118521 4.179454 4.711560 4.633952 3.879995 23 C 4.785089 5.670592 6.419870 6.697464 6.157708 24 C 4.861991 5.630203 6.080601 6.236739 5.774400 25 C 6.107229 6.701671 6.966527 7.141321 6.828242 26 C 7.154957 7.721461 8.096274 8.395791 8.118177 27 C 8.359934 8.825170 9.067459 9.361545 9.174497 28 C 8.658038 9.038379 9.058777 9.245222 9.130457 29 C 7.822462 8.191455 8.070437 8.128060 8.011301 30 C 6.521056 6.991108 6.966597 7.000671 6.782305 31 C 10.017509 10.326158 10.263229 10.451496 10.406024 32 H 5.663700 6.312821 7.000872 6.629842 5.798558 33 H 5.513556 6.102974 5.986136 4.899005 3.914101 34 H 1.081343 2.108003 3.394886 3.853741 3.427206 35 H 3.307615 2.181855 1.088656 2.160199 3.324107 36 H 3.477846 4.397177 4.403704 3.725847 2.718623 37 H 5.620917 6.456254 7.292674 7.671444 7.171151 38 H 7.190066 7.817168 8.373484 8.753978 8.426238 39 H 9.207041 9.664473 9.977474 10.338879 10.161252 40 H 8.326527 8.617434 8.319769 8.282328 8.231971 41 H 5.995480 6.454935 6.287521 6.172036 5.937171 42 H 4.304653 5.236403 5.258229 4.251651 2.951463 43 H 4.680547 5.870340 6.284351 5.535393 4.205938 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890044 2.424743 0.000000 24 C 3.615454 2.219635 1.365236 0.000000 25 C 4.864285 3.588321 2.539043 1.474583 0.000000 26 C 6.102824 4.727184 3.023627 2.507569 1.399437 27 C 7.283176 5.975517 4.406000 3.776837 2.419854 28 C 7.447335 6.306965 5.211375 4.269112 2.794651 29 C 6.478522 5.512632 4.953627 3.762257 2.420057 30 C 5.120026 4.128584 3.772886 2.484438 1.398628 31 C 8.822943 7.722897 6.621441 5.702782 4.228332 32 H 6.331521 7.342515 9.050914 9.478847 10.911706 33 H 5.010691 6.458488 8.787005 8.609264 9.786033 34 H 2.952383 3.073160 4.322018 4.697036 6.031755 35 H 4.930195 5.374224 6.847953 6.425693 7.132408 36 H 1.084757 2.125570 4.475306 3.907860 4.939759 37 H 4.931711 3.482991 1.079534 2.208830 2.944554 38 H 6.307000 4.852672 2.724092 2.737088 2.160561 39 H 8.228581 6.869500 5.064284 4.650164 3.401999 40 H 6.932057 6.144214 5.894671 4.629251 3.402383 41 H 4.457877 3.726130 4.039134 2.673899 2.143534 42 H 2.759946 4.148504 6.475227 6.207032 7.351423 43 H 3.058087 4.073743 6.035779 6.087765 7.361587 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398509 0.000000 29 C 2.783510 2.421097 1.397461 0.000000 30 C 2.409040 2.783320 2.406128 1.384277 0.000000 31 C 3.716907 2.452469 1.433682 2.452537 3.717616 32 H 11.926172 13.247712 13.643738 12.776351 11.401928 33 H 11.074115 12.194458 12.175052 11.023348 9.775606 34 H 6.937131 8.214107 8.682695 7.986795 6.666646 35 H 8.197554 9.055962 8.980147 8.023953 7.046094 36 H 6.270658 7.329708 7.304783 6.205593 4.916441 37 H 2.911671 4.247247 5.289126 5.314837 4.316035 38 H 1.083653 2.128538 3.381993 3.867088 3.397529 39 H 2.144391 1.083716 2.155257 3.402928 3.867031 40 H 3.867355 3.403053 2.154159 1.083851 2.145714 41 H 3.387015 3.865788 3.390334 2.143753 1.082517 42 H 8.631895 9.740239 9.747599 8.640795 7.374776 43 H 8.487663 9.693524 9.917352 8.980512 7.666636 31 32 33 34 35 31 C 0.000000 32 H 15.054410 0.000000 33 H 13.461841 4.166396 0.000000 34 H 10.072986 5.610100 6.085677 0.000000 35 H 10.098945 8.022936 6.978762 4.187787 0.000000 36 H 8.618851 6.900885 4.882257 3.961427 5.184906 37 H 6.628401 9.737050 9.759636 5.032240 7.665601 38 H 4.579112 11.772906 11.295703 6.812621 8.525473 39 H 2.673605 14.052550 13.176722 8.981609 9.940927 40 H 2.673767 13.255207 11.196384 8.610074 8.217802 41 H 4.593546 10.782941 8.885374 6.287681 6.416887 42 H 11.050131 5.198659 2.576490 4.789633 6.248947 43 H 11.272790 4.796778 3.545922 4.768899 7.313940 36 37 38 39 40 36 H 0.000000 37 H 5.545751 0.000000 38 H 6.634018 2.243062 0.000000 39 H 8.333281 4.693606 2.450813 0.000000 40 H 6.514200 6.336647 4.950913 4.297951 0.000000 41 H 4.097737 4.789950 4.289929 4.949504 2.475367 42 H 2.495259 7.476723 8.882236 10.717157 8.887306 43 H 3.194474 6.906388 8.551401 10.578076 9.394734 41 42 43 41 H 0.000000 42 H 6.536308 0.000000 43 H 7.010327 1.774699 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): 0.3202120 0.0637647 0.0616384 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 2859.4101324683 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1092. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2328 1822. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1092. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3178 1135. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000001247 0.000000053 -0.000000318 2 9 0.000001085 0.000002460 -0.000000312 3 9 0.000001879 0.000000007 0.000000360 4 8 -0.000000259 0.000000327 -0.000001081 5 1 -0.000000400 0.000000508 0.000000854 6 7 0.000001457 -0.000000273 0.000000993 7 7 0.000000873 -0.000000047 -0.000000406 8 7 0.000000617 -0.000000373 0.000001368 9 7 -0.000000121 0.000000354 0.000000002 10 7 -0.000002739 0.000001884 0.000006258 11 6 -0.000000515 -0.000000225 -0.000000543 12 6 0.000000428 0.000000237 -0.000000764 13 6 0.000000963 0.000000088 -0.000000029 14 6 -0.000001588 -0.000002173 0.000001259 15 6 0.000001621 0.000001414 -0.000000911 16 6 0.000000552 0.000001210 -0.000000245 17 6 0.000000016 -0.000000627 -0.000000194 18 6 0.000001586 0.000002818 0.000000109 19 6 0.000002555 0.000001063 0.000000733 20 6 -0.000000754 -0.000001462 0.000000684 21 6 0.000000536 0.000000493 -0.000000413 22 6 0.000000043 -0.000000176 -0.000000384 23 6 -0.000001191 -0.000000553 -0.000000507 24 6 -0.000000910 -0.000000464 -0.000000188 25 6 -0.000000596 -0.000000596 -0.000000170 26 6 -0.000001426 -0.000000621 -0.000000796 27 6 -0.000001515 -0.000001562 -0.000000129 28 6 -0.000000661 -0.000000709 -0.000000620 29 6 0.000000322 0.000000577 -0.000000573 30 6 0.000000033 -0.000000042 0.000000348 31 6 0.000001352 -0.000002433 -0.000005855 32 1 0.000000087 0.000000167 0.000000273 33 1 0.000001343 -0.000000996 0.000001379 34 1 0.000000076 0.000001256 -0.000000572 35 1 0.000001111 0.000001227 0.000000060 36 1 -0.000000030 -0.000000790 0.000000780 37 1 -0.000001406 0.000000474 -0.000000814 38 1 -0.000001586 0.000000494 -0.000000605 39 1 -0.000001484 -0.000000083 -0.000000710 40 1 0.000000060 -0.000000663 0.000000317 41 1 -0.000000129 -0.000000587 0.000000403 42 1 0.000000744 -0.000000933 0.000000761 43 1 -0.000000783 -0.000000726 0.000000198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006258 RMS 0.000001224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007100 RMS 0.000000564 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 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 DE= 9.41D-11 DEPred=-3.36D-11 R=-2.80D+00 Trust test=-2.80D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00055 0.00127 0.00255 0.00413 0.00506 Eigenvalues --- 0.00929 0.01319 0.01392 0.01650 0.01793 Eigenvalues --- 0.01844 0.01898 0.01945 0.02001 0.02032 Eigenvalues --- 0.02067 0.02133 0.02169 0.02186 0.02201 Eigenvalues --- 0.02228 0.02232 0.02290 0.02316 0.02430 Eigenvalues --- 0.02456 0.02503 0.02577 0.02640 0.02788 Eigenvalues --- 0.02997 0.03281 0.03508 0.03894 0.05008 Eigenvalues --- 0.05629 0.05823 0.06099 0.06408 0.06850 Eigenvalues --- 0.07257 0.07435 0.08935 0.09866 0.12365 Eigenvalues --- 0.12798 0.13325 0.14712 0.15621 0.15820 Eigenvalues --- 0.15905 0.15922 0.16001 0.16011 0.16100 Eigenvalues --- 0.16397 0.17310 0.19487 0.20292 0.20529 Eigenvalues --- 0.21058 0.22090 0.22593 0.22639 0.23362 Eigenvalues --- 0.23897 0.24048 0.24385 0.24585 0.24947 Eigenvalues --- 0.25000 0.25394 0.25702 0.26176 0.28082 Eigenvalues --- 0.28375 0.29581 0.30155 0.31255 0.31689 Eigenvalues --- 0.32771 0.33573 0.34401 0.34759 0.34883 Eigenvalues --- 0.35134 0.35204 0.35343 0.35408 0.35474 Eigenvalues --- 0.35507 0.35551 0.35588 0.35762 0.35897 Eigenvalues --- 0.35992 0.36180 0.36292 0.37218 0.40307 Eigenvalues --- 0.41321 0.42779 0.43132 0.46111 0.46625 Eigenvalues --- 0.46871 0.47113 0.47749 0.48504 0.49202 Eigenvalues --- 0.50305 0.51155 0.51639 0.52331 0.53569 Eigenvalues --- 0.54451 0.55759 0.56810 0.59392 0.60908 Eigenvalues --- 0.64603 0.65656 1.37000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-1.43552253D-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= 5.48110086D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00020731 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00001 0.00001 3.29531 R2 3.24083 -0.00000 0.00000 -0.00001 -0.00001 3.24082 R3 2.54102 -0.00000 0.00000 0.00001 0.00001 2.54103 R4 2.55793 0.00000 0.00000 -0.00001 -0.00001 2.55792 R5 1.85483 -0.00000 0.00000 -0.00002 -0.00002 1.85482 R6 2.60610 -0.00000 0.00000 0.00001 0.00001 2.60611 R7 2.55824 0.00000 0.00000 0.00001 0.00001 2.55825 R8 2.49690 0.00000 0.00000 0.00002 0.00002 2.49691 R9 2.56053 0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 0.00000 -0.00001 -0.00001 2.49263 R11 2.53144 0.00000 0.00000 -0.00001 -0.00001 2.53143 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 0.00000 0.00000 0.00001 0.00001 2.45496 R14 2.60338 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18740 0.00001 0.00000 0.00001 0.00001 2.18741 R16 2.04202 -0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 0.00000 0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 0.00000 0.00000 -0.00000 -0.00000 2.05061 R20 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96307 -0.00000 0.00000 -0.00005 -0.00005 2.96302 R22 2.77293 -0.00000 0.00000 0.00000 0.00000 2.77294 R23 2.79377 -0.00000 0.00000 0.00000 0.00000 2.79377 R24 2.77556 -0.00000 0.00000 -0.00000 -0.00000 2.77556 R25 2.98648 0.00000 0.00000 0.00003 0.00003 2.98651 R26 2.54024 -0.00000 0.00000 -0.00001 -0.00001 2.54024 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73280 0.00000 0.00000 0.00002 0.00002 2.73282 R29 2.54925 0.00000 0.00000 -0.00000 -0.00000 2.54925 R30 2.05726 0.00000 0.00000 0.00000 0.00000 2.05726 R31 2.51985 -0.00000 0.00000 -0.00001 -0.00001 2.51984 R32 2.79168 0.00000 0.00000 -0.00001 -0.00001 2.79167 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 0.00000 0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 0.00000 0.00000 -0.00001 -0.00001 2.64302 R39 2.61407 -0.00000 0.00000 0.00001 0.00001 2.61408 R40 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R41 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04792 R43 2.64082 0.00000 0.00000 0.00001 0.00001 2.64082 R44 2.70927 0.00000 0.00000 0.00001 0.00001 2.70928 R45 2.61590 -0.00000 0.00000 0.00001 0.00001 2.61591 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 -0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 -0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79678 0.00000 0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 0.00000 0.00000 0.00001 0.00001 1.79617 A5 1.90786 -0.00000 0.00000 0.00000 0.00000 1.90787 A6 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A9 1.99789 -0.00000 0.00000 -0.00001 -0.00001 1.99788 A10 2.15940 0.00000 0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 -0.00000 0.00000 0.00001 0.00001 2.12590 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21200 0.00000 0.00000 0.00001 0.00001 2.21201 A14 2.14514 -0.00000 0.00000 -0.00001 -0.00001 2.14513 A15 1.93105 0.00000 0.00000 0.00000 0.00000 1.93105 A16 1.88965 0.00000 0.00000 0.00001 0.00001 1.88965 A17 1.90190 0.00000 0.00000 -0.00001 -0.00001 1.90189 A18 1.96151 0.00000 0.00000 0.00000 0.00000 1.96151 A19 1.87389 -0.00000 0.00000 0.00001 0.00001 1.87390 A20 1.90506 0.00000 0.00000 -0.00001 -0.00001 1.90506 A21 1.97114 0.00000 0.00000 0.00001 0.00001 1.97114 A22 2.00504 0.00000 0.00000 -0.00001 -0.00001 2.00504 A23 2.00654 0.00000 0.00000 -0.00001 -0.00001 2.00654 A24 2.12705 -0.00000 0.00000 -0.00001 -0.00001 2.12704 A25 2.10827 -0.00000 0.00000 -0.00000 -0.00000 2.10826 A26 2.03171 -0.00000 0.00000 0.00003 0.00003 2.03174 A27 2.15129 0.00000 0.00000 0.00002 0.00002 2.15130 A28 1.94692 -0.00000 0.00000 -0.00001 -0.00001 1.94691 A29 2.08077 0.00000 0.00000 -0.00001 -0.00001 2.08076 A30 2.10294 0.00000 0.00000 -0.00002 -0.00002 2.10292 A31 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A32 2.08293 -0.00000 0.00000 -0.00001 -0.00001 2.08292 A33 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10749 0.00000 0.00000 0.00000 0.00000 2.10750 A35 2.07241 -0.00000 0.00000 0.00001 0.00001 2.07242 A36 2.08696 -0.00000 0.00000 -0.00001 -0.00001 2.08695 A37 2.03471 -0.00000 0.00000 -0.00002 -0.00002 2.03470 A38 2.06157 -0.00000 0.00000 0.00001 0.00001 2.06158 A39 2.17203 0.00000 0.00000 0.00001 0.00001 2.17204 A40 2.12815 -0.00000 0.00000 0.00001 0.00001 2.12816 A41 2.05348 -0.00000 0.00000 0.00001 0.00001 2.05349 A42 2.11355 -0.00000 0.00000 0.00001 0.00001 2.11355 A43 2.10864 0.00000 0.00000 -0.00001 -0.00001 2.10863 A44 2.18930 -0.00000 0.00000 -0.00000 -0.00000 2.18929 A45 2.02629 0.00000 0.00000 0.00001 0.00001 2.02630 A46 2.14646 0.00000 0.00000 0.00001 0.00001 2.14647 A47 1.92983 -0.00000 0.00000 -0.00001 -0.00001 1.92982 A48 1.94079 -0.00000 0.00000 0.00001 0.00001 1.94080 A49 1.98896 -0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19489 -0.00000 0.00000 0.00000 0.00000 2.19489 A51 2.09905 0.00000 0.00000 0.00000 0.00000 2.09905 A52 1.93382 -0.00000 0.00000 0.00000 0.00000 1.93382 A53 2.10020 0.00000 0.00000 -0.00001 -0.00001 2.10019 A54 2.24915 -0.00000 0.00000 0.00000 0.00000 2.24915 A55 1.99344 0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 0.00000 0.00000 0.00000 0.00000 2.07772 A57 2.21203 -0.00000 0.00000 -0.00000 -0.00000 2.21203 A58 2.12019 -0.00000 0.00000 -0.00000 -0.00000 2.12019 A59 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07433 0.00000 0.00000 0.00000 0.00000 2.07433 A61 2.10874 0.00000 0.00000 0.00000 0.00000 2.10874 A62 2.10156 0.00000 0.00000 0.00000 0.00000 2.10157 A63 2.07289 -0.00000 0.00000 -0.00001 -0.00001 2.07288 A64 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A65 2.09876 0.00000 0.00000 -0.00000 -0.00000 2.09876 A66 2.09412 0.00000 0.00000 0.00001 0.00001 2.09413 A67 2.09399 0.00000 0.00000 0.00001 0.00001 2.09399 A68 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09528 -0.00000 0.00000 -0.00000 -0.00000 2.09528 A70 2.09018 -0.00000 0.00000 -0.00001 -0.00001 2.09017 A71 2.09368 0.00000 0.00000 0.00001 0.00001 2.09369 A72 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A73 2.10883 0.00000 0.00000 0.00001 0.00001 2.10884 A74 2.07645 -0.00000 0.00000 0.00000 0.00000 2.07645 A75 2.09791 -0.00000 0.00000 -0.00001 -0.00001 2.09790 A76 3.14157 -0.00000 0.00000 -0.00007 -0.00007 3.14150 A77 3.14184 -0.00000 0.00000 -0.00003 -0.00003 3.14181 D1 0.00921 -0.00000 0.00000 -0.00002 -0.00002 0.00919 D2 3.12519 -0.00000 0.00000 -0.00003 -0.00003 3.12516 D3 -0.00784 0.00000 0.00000 0.00001 0.00001 -0.00782 D4 3.14003 0.00000 0.00000 -0.00002 -0.00002 3.14001 D5 -0.81326 0.00000 0.00000 0.00007 0.00007 -0.81318 D6 1.73354 -0.00000 0.00000 0.00005 0.00005 1.73360 D7 2.95453 0.00000 0.00000 0.00008 0.00008 2.95461 D8 -0.00819 -0.00000 0.00000 -0.00002 -0.00002 -0.00821 D9 3.13399 -0.00000 0.00000 0.00000 0.00000 3.13399 D10 0.00769 0.00000 0.00000 0.00001 0.00001 0.00770 D11 -3.13186 -0.00000 0.00000 -0.00001 -0.00001 -3.13187 D12 -0.00009 -0.00000 0.00000 -0.00001 -0.00001 -0.00010 D13 3.12651 -0.00000 0.00000 -0.00000 -0.00000 3.12651 D14 0.00524 0.00000 0.00000 0.00001 0.00001 0.00526 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D17 3.13458 0.00000 0.00000 0.00001 0.00001 3.13460 D18 -3.12954 -0.00000 0.00000 -0.00001 -0.00001 -3.12955 D19 0.01010 0.00000 0.00000 0.00001 0.00001 0.01010 D20 -0.87100 0.00000 0.00000 -0.00007 -0.00007 -0.87107 D21 -3.02767 -0.00000 0.00000 -0.00007 -0.00007 -3.02774 D22 1.18542 -0.00000 0.00000 -0.00006 -0.00006 1.18535 D23 2.25194 0.00000 0.00000 -0.00006 -0.00006 2.25189 D24 0.09527 -0.00000 0.00000 -0.00006 -0.00006 0.09521 D25 -1.97482 -0.00000 0.00000 -0.00005 -0.00005 -1.97488 D26 -0.00786 0.00000 0.00000 0.00002 0.00002 -0.00785 D27 -3.12540 0.00000 0.00000 0.00003 0.00003 -3.12537 D28 0.00161 0.00000 0.00000 -0.00001 -0.00001 0.00161 D29 -3.14060 0.00000 0.00000 0.00001 0.00001 -3.14059 D30 1.15000 -0.00000 0.00000 -0.00003 -0.00003 1.14997 D31 -1.34988 -0.00000 0.00000 -0.00001 -0.00001 -1.34989 D32 -2.65844 -0.00000 0.00000 -0.00003 -0.00003 -2.65847 D33 -3.01854 0.00000 0.00000 -0.00002 -0.00002 -3.01856 D34 0.76476 0.00000 0.00000 0.00000 0.00000 0.76477 D35 -0.54379 0.00000 0.00000 -0.00002 -0.00002 -0.54381 D36 -0.92349 -0.00000 0.00000 -0.00002 -0.00002 -0.92350 D37 2.85982 -0.00000 0.00000 0.00000 0.00000 2.85982 D38 1.55126 0.00000 0.00000 -0.00002 -0.00002 1.55124 D39 -0.03817 -0.00000 0.00000 0.00003 0.00003 -0.03815 D40 -2.56369 -0.00000 0.00000 -0.00003 -0.00003 -2.56372 D41 2.45034 -0.00000 0.00000 0.00001 0.00001 2.45035 D42 -0.07518 -0.00000 0.00000 -0.00004 -0.00004 -0.07522 D43 0.10050 0.00000 0.00000 -0.00000 -0.00000 0.10050 D44 2.67380 -0.00000 0.00000 0.00002 0.00002 2.67382 D45 -2.36171 0.00000 0.00000 -0.00000 -0.00000 -2.36171 D46 0.21159 -0.00000 0.00000 0.00002 0.00002 0.21161 D47 -2.85273 -0.00000 0.00000 -0.00013 -0.00013 -2.85286 D48 0.30331 -0.00000 0.00000 -0.00015 -0.00015 0.30316 D49 -0.25740 -0.00000 0.00000 -0.00007 -0.00007 -0.25747 D50 2.89863 -0.00000 0.00000 -0.00009 -0.00009 2.89854 D51 2.32171 0.00000 0.00000 -0.00014 -0.00014 2.32157 D52 -0.80544 0.00000 0.00000 -0.00016 -0.00016 -0.80560 D53 0.03067 0.00000 0.00000 0.00013 0.00013 0.03080 D54 3.04226 0.00000 0.00000 0.00014 0.00014 3.04240 D55 -2.52083 0.00000 0.00000 0.00007 0.00007 -2.52076 D56 0.49076 0.00000 0.00000 0.00007 0.00007 0.49083 D57 1.19134 0.00000 0.00000 0.00013 0.00013 1.19147 D58 -2.08025 0.00000 0.00000 0.00014 0.00014 -2.08011 D59 -0.21490 0.00000 0.00000 0.00006 0.00006 -0.21484 D60 -2.56672 0.00000 0.00000 0.00005 0.00005 -2.56668 D61 2.31336 0.00000 0.00000 -0.00001 -0.00001 2.31334 D62 -0.03847 0.00000 0.00000 -0.00003 -0.00003 -0.03850 D63 3.13313 0.00000 0.00000 0.00001 0.00001 3.13314 D64 -0.20401 0.00000 0.00000 0.00002 0.00002 -0.20399 D65 -0.02304 0.00000 0.00000 0.00002 0.00002 -0.02302 D66 2.92300 0.00000 0.00000 0.00004 0.00004 2.92304 D67 -2.84901 -0.00000 0.00000 0.00005 0.00005 -2.84896 D68 0.46869 -0.00000 0.00000 0.00005 0.00005 0.46874 D69 0.48420 -0.00000 0.00000 0.00003 0.00003 0.48423 D70 -2.48129 -0.00000 0.00000 0.00004 0.00004 -2.48125 D71 -0.25703 0.00000 0.00000 -0.00004 -0.00004 -0.25706 D72 2.69608 -0.00000 0.00000 -0.00004 -0.00004 2.69603 D73 2.76703 0.00000 0.00000 -0.00002 -0.00002 2.76701 D74 -0.24007 -0.00000 0.00000 -0.00002 -0.00002 -0.24009 D75 -0.09113 0.00000 0.00000 -0.00002 -0.00002 -0.09115 D76 3.02337 -0.00000 0.00000 -0.00003 -0.00003 3.02334 D77 1.24786 0.00000 0.00000 -0.00005 -0.00005 1.24781 D78 -1.92083 -0.00000 0.00000 -0.00006 -0.00006 -1.92089 D79 -2.68774 0.00000 0.00000 -0.00004 -0.00004 -2.68778 D80 0.42676 0.00000 0.00000 -0.00005 -0.00005 0.42671 D81 0.00534 -0.00000 0.00000 -0.00001 -0.00001 0.00534 D82 -3.13557 -0.00000 0.00000 -0.00003 -0.00003 -3.13560 D83 3.13998 -0.00000 0.00000 0.00003 0.00003 3.14000 D84 -0.00094 -0.00000 0.00000 0.00000 0.00000 -0.00093 D85 3.14123 -0.00000 0.00000 0.00031 0.00031 3.14154 D86 -0.00038 0.00000 0.00000 0.00033 0.00033 -0.00006 D87 -0.00108 0.00000 0.00000 0.00034 0.00034 -0.00074 D88 3.14050 0.00000 0.00000 0.00035 0.00035 3.14085 D89 -3.14151 0.00000 0.00000 0.00003 0.00003 -3.14148 D90 0.00025 0.00000 0.00000 0.00004 0.00004 0.00029 D91 0.00010 -0.00000 0.00000 0.00001 0.00001 0.00012 D92 -3.14133 -0.00000 0.00000 0.00003 0.00003 -3.14130 D93 -3.14143 -0.00000 0.00000 -0.00003 -0.00003 -3.14147 D94 0.00009 -0.00000 0.00000 -0.00002 -0.00002 0.00007 D95 0.00015 -0.00000 0.00000 -0.00002 -0.00002 0.00013 D96 -3.14151 0.00000 0.00000 -0.00001 -0.00001 -3.14152 D97 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D98 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14120 0.00000 0.00000 -0.00001 -0.00001 3.14119 D100 -0.00026 0.00000 0.00000 -0.00001 -0.00001 -0.00028 D101 0.00012 -0.00000 0.00000 -0.00001 -0.00001 0.00011 D102 -3.14127 -0.00000 0.00000 -0.00001 -0.00001 -3.14128 D103 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 D104 0.00020 -0.00000 0.00000 -0.00001 -0.00001 0.00018 D105 0.00013 -0.00000 0.00000 0.00001 0.00001 0.00013 D106 3.14158 -0.00000 0.00000 0.00001 0.00001 3.14158 D107 3.14151 0.00000 0.00000 0.00001 0.00001 3.14152 D108 -0.00022 0.00000 0.00000 0.00001 0.00001 -0.00021 D109 -0.00026 0.00000 0.00000 0.00001 0.00001 -0.00025 D110 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00001 0.00001 3.14149 D112 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.001099 0.000006 NO RMS Displacement 0.000207 0.000004 NO Predicted change in Energy=-3.156874D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732869 5.276249 7.319006 2 9 0 -1.124224 7.878633 3.771862 3 9 0 3.834221 9.718444 3.960863 4 8 0 3.139067 5.677427 4.877577 5 1 0 3.376285 5.429692 3.957931 6 7 0 5.318635 7.406430 0.969539 7 7 0 4.495123 6.001886 2.519042 8 7 0 4.997056 7.113028 3.110123 9 7 0 2.016968 7.547537 8.471796 10 7 0 -0.448243 9.374131 15.437708 11 6 0 4.708290 6.228060 1.237138 12 6 0 5.478252 7.936353 2.169356 13 6 0 4.934055 7.260028 4.554954 14 6 0 3.530411 6.987293 5.059241 15 6 0 2.380848 8.044532 4.920461 16 6 0 1.044599 7.520362 4.566412 17 6 0 0.090880 8.347987 4.105513 18 6 0 0.283554 9.778511 4.193957 19 6 0 1.559048 10.217607 4.182685 20 6 0 2.589684 9.395897 4.384309 21 6 0 3.039587 7.615141 6.291347 22 6 0 2.290451 6.927916 7.363214 23 6 0 1.089927 5.482159 8.895503 24 6 0 1.333180 6.743673 9.357325 25 6 0 0.942607 7.293532 10.668622 26 6 0 0.246950 6.522310 11.606545 27 6 0 -0.112879 7.051996 12.832719 28 6 0 0.221082 8.374166 13.142830 29 6 0 0.915770 9.154874 12.215031 30 6 0 1.270472 8.614421 10.990969 31 6 0 -0.149320 8.927523 14.412497 32 1 0 4.413466 5.518894 0.476983 33 1 0 5.925060 8.892253 2.399090 34 1 0 0.837670 6.466769 4.694581 35 1 0 -0.579190 10.398770 4.430868 36 1 0 3.646658 8.420288 6.691218 37 1 0 0.580297 4.667327 9.387150 38 1 0 -0.019686 5.495970 11.383318 39 1 0 -0.651581 6.446452 13.552132 40 1 0 1.174439 10.179529 12.455660 41 1 0 1.808517 9.212787 10.266877 42 1 0 5.278760 8.256631 4.810836 43 1 0 5.595381 6.522529 5.016211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245723 0.000000 3 F 5.951966 5.292145 0.000000 4 O 2.845859 4.923775 4.201598 0.000000 5 H 3.744488 5.127037 4.313132 0.981526 0.000000 6 N 7.596784 7.041763 4.061639 4.797159 4.075623 7 N 5.585361 6.055476 4.040847 2.739863 1.910394 8 N 5.634125 6.204362 2.977270 2.938872 2.485819 9 N 2.562886 5.662693 5.325764 4.204144 5.167977 10 N 9.352176 11.780723 12.254633 11.749502 12.726779 11 C 6.837265 6.570193 4.512810 4.002306 3.132785 12 C 6.900938 6.794413 3.014661 4.231902 3.728353 13 C 4.671504 6.139922 2.757968 2.414683 2.476532 14 C 3.356392 4.910953 2.959378 1.379095 1.913834 15 C 3.719716 3.692199 2.415596 2.485945 2.958842 16 C 3.617531 2.337404 3.602811 2.807139 3.190284 17 C 4.739013 1.344653 3.988945 4.125460 4.396830 18 C 5.668933 2.401986 3.558818 5.043826 5.341621 19 C 5.855232 3.583227 2.339826 4.857219 5.126109 20 C 5.130115 4.058361 1.353594 3.791063 4.065873 21 C 2.869496 4.873864 3.238284 2.400704 3.214713 22 C 1.743805 5.045957 4.663289 2.908997 3.875521 23 C 1.714968 6.074311 7.058890 4.514514 5.441489 24 C 2.543192 6.206800 6.650284 4.946337 5.920666 25 C 3.989219 7.223533 7.696471 6.400972 7.377673 26 C 4.705700 8.068581 9.029963 7.372733 8.335938 27 C 6.079564 9.154523 10.069726 8.703384 9.673056 28 C 6.767533 9.480003 9.958432 9.170684 10.148281 29 C 6.299400 8.779378 8.773042 8.418665 9.386737 30 C 4.984026 7.641431 7.563998 7.034995 8.002536 31 C 8.197076 10.736561 11.212975 10.596760 11.574225 32 H 7.352398 6.862259 5.487182 4.584152 3.633276 33 H 7.406452 7.252884 2.737396 4.923390 4.573355 34 H 3.017669 2.587238 4.482304 2.439872 2.839498 35 H 6.318796 2.661286 4.490206 6.026281 6.368767 36 H 3.733857 5.619372 3.029063 3.327196 4.060496 37 H 2.444673 6.689495 8.096073 5.282410 6.154281 38 H 4.431518 8.051791 9.368816 7.234315 8.165377 39 H 6.775458 9.895869 11.082454 9.497806 10.454960 40 H 7.123145 9.272881 8.913395 9.030838 9.981005 41 H 4.918536 7.250252 6.642663 6.581314 7.521470 42 H 5.267537 6.497734 2.223970 3.351871 3.512612 43 H 4.666378 6.967102 3.798594 2.601326 2.690471 6 7 8 9 10 6 N 0.000000 7 N 2.247638 0.000000 8 N 2.184399 1.354972 0.000000 9 N 8.197852 6.630654 6.149573 0.000000 10 N 15.698938 14.237305 13.665036 7.611678 0.000000 11 C 1.353768 1.319042 2.091561 7.830996 15.431908 12 C 1.321309 2.197950 1.339574 7.200862 14.602730 13 C 3.608953 2.433212 1.453656 4.892209 12.323672 14 C 4.483200 2.890382 2.442522 3.774906 11.368345 15 C 4.964630 3.795968 3.315051 3.604357 10.971968 16 C 5.587295 4.289943 4.231857 4.024707 11.128797 17 C 6.168492 5.236262 5.156208 4.838901 11.391325 18 C 6.432394 5.899623 5.522372 5.126585 11.274794 19 C 5.688719 5.400051 4.754861 5.073011 11.463691 20 C 4.802688 4.316159 3.553939 4.522387 11.463293 21 C 5.793036 4.353328 3.768818 2.409290 9.945598 22 C 7.090695 5.402232 5.044676 1.299106 8.870280 23 C 9.187257 7.247395 7.169101 2.303197 7.766200 24 C 9.310105 7.570353 7.251754 1.377652 6.860309 25 C 10.641174 8.983561 8.579163 2.458621 5.385865 26 C 11.817342 10.044926 9.752007 3.743088 4.826384 27 C 13.052280 11.344970 10.983808 4.878469 3.505816 28 C 13.232935 11.694444 11.182826 5.072187 2.591214 29 C 12.202597 10.805800 10.184566 4.219950 3.506316 30 C 10.875474 9.433836 8.845866 2.835795 4.827487 31 C 14.591963 13.099026 12.550746 6.472179 1.157528 32 H 2.150520 2.099989 3.132933 8.589274 16.196369 33 H 2.149194 3.226969 2.128944 7.345693 14.520908 34 H 5.902369 4.280894 4.497627 4.101969 11.203620 35 H 7.464532 6.981140 6.605678 5.585576 11.055205 36 H 6.046572 4.896490 4.044347 2.566718 9.704593 37 H 10.040454 8.017345 8.055450 3.346267 7.734413 38 H 11.857248 9.960664 9.809603 4.102907 5.626889 39 H 13.960182 12.182581 11.890625 5.843232 3.488273 40 H 12.521797 11.279008 10.552482 4.848547 3.489179 41 H 10.100710 8.806627 8.111405 2.457402 5.644156 42 H 3.934462 3.309121 2.068721 4.954264 12.123440 43 H 4.151316 2.778037 2.083231 5.079050 12.380009 11 12 13 14 15 11 C 0.000000 12 C 2.092878 0.000000 13 C 3.481929 2.538631 0.000000 14 C 4.070909 3.611957 1.516214 0.000000 15 C 4.720532 4.144176 2.695906 1.567963 0.000000 16 C 5.116321 5.057293 3.898176 2.589654 1.478400 17 C 5.834564 5.739506 4.984175 3.819877 2.449527 18 C 6.397404 5.871750 5.300966 4.368260 2.816582 19 C 5.874560 4.961630 4.502947 3.884528 2.437607 20 C 4.942507 3.921749 3.176025 2.672429 1.468762 21 C 5.500326 4.800112 2.594258 1.467374 1.580393 22 C 6.623031 6.176988 3.871080 2.617120 2.687386 23 C 8.502909 8.397709 6.064528 4.789394 4.902365 24 C 8.808783 8.382781 6.024590 4.833291 4.740844 25 C 10.211194 9.655196 7.301350 6.185117 5.972762 26 C 11.292243 10.882398 8.499301 7.339245 7.181532 27 C 12.584913 12.072702 9.697227 8.585145 8.355096 28 C 12.902957 12.175658 9.859261 8.844178 8.507679 29 C 11.977629 11.100298 8.855159 7.920864 7.522637 30 C 10.613695 9.797247 7.528513 6.552883 6.197481 31 C 14.299426 13.510977 11.215721 10.236617 9.863071 32 H 1.080589 3.137197 4.464573 4.892143 5.500444 33 H 3.150966 1.079889 2.879932 4.054581 4.431409 34 H 5.195440 5.483743 4.174820 2.766726 2.218503 35 H 7.453333 6.918854 6.345311 5.377904 3.813655 36 H 5.973267 4.902669 2.750858 2.174934 2.208856 37 H 9.268167 9.315205 7.001958 5.728544 5.882075 38 H 11.217605 11.003630 8.618468 7.404133 7.350255 39 H 13.432609 13.013925 10.621226 9.482129 9.287369 40 H 12.407958 11.373772 9.223846 8.393330 7.924194 41 H 9.942508 8.981430 6.797670 5.919224 5.502413 42 H 4.148717 2.668293 1.085134 2.174776 2.907731 43 H 3.892947 3.180755 1.092710 2.117064 3.557932 16 17 18 19 20 16 C 0.000000 17 C 1.344236 0.000000 18 C 2.411877 1.446148 0.000000 19 C 2.772551 2.378435 1.349006 0.000000 20 C 2.436819 2.723944 2.345393 1.333443 0.000000 21 C 2.639008 3.742968 4.083495 3.662142 2.647697 22 C 3.118532 4.179394 4.711445 4.633874 3.879993 23 C 4.785118 5.670544 6.419767 6.697402 6.157717 24 C 4.862034 5.630157 6.080487 6.236677 5.774425 25 C 6.107276 6.701621 6.966402 7.141260 6.828279 26 C 7.155126 7.721590 8.096335 8.395863 8.118288 27 C 8.360081 8.825262 9.067483 9.361599 9.174604 28 C 8.658066 9.038293 9.058610 9.245141 9.130493 29 C 7.822379 8.191203 8.070084 8.127841 8.011260 30 C 6.520960 6.990847 6.966239 7.000444 6.782255 31 C 10.017532 10.326059 10.263047 10.451407 10.406059 32 H 5.663795 6.313062 7.001172 6.630071 5.798667 33 H 5.513463 6.102931 5.986117 4.898963 3.914012 34 H 1.081344 2.108003 3.394894 3.853727 3.427188 35 H 3.307612 2.181871 1.088657 2.160202 3.324107 36 H 3.477841 4.397119 4.403584 3.725750 2.718609 37 H 5.620934 6.456197 7.292566 7.671377 7.171153 38 H 7.190345 7.817459 8.373710 8.754163 8.426409 39 H 9.207251 9.664662 9.977601 10.339005 10.161397 40 H 8.326359 8.617053 8.319268 8.281998 8.231871 41 H 5.995263 6.454500 6.286963 6.171652 5.937032 42 H 4.304644 5.236404 5.258207 4.251619 2.951437 43 H 4.680557 5.870366 6.284348 5.535373 4.205920 21 22 23 24 25 21 C 0.000000 22 C 1.477288 0.000000 23 C 3.890040 2.424743 0.000000 24 C 3.615453 2.219638 1.365235 0.000000 25 C 4.864288 3.588326 2.539040 1.474582 0.000000 26 C 6.102821 4.727185 3.023620 2.507566 1.399436 27 C 7.283181 5.975524 4.405996 3.776839 2.419857 28 C 7.447342 6.306972 5.211370 4.269112 2.794651 29 C 6.478535 5.512642 4.953628 3.762261 2.420061 30 C 5.120037 4.128591 3.772882 2.484437 1.398625 31 C 8.822956 7.722908 6.621442 5.702787 4.228337 32 H 6.331558 7.342527 9.050897 9.478857 10.911723 33 H 5.010653 6.458447 8.786958 8.609228 9.786006 34 H 2.952432 3.073244 4.322133 4.697168 6.031891 35 H 4.930063 5.374042 6.847772 6.425486 7.132177 36 H 1.084756 2.125571 4.475304 3.907857 4.939759 37 H 4.931704 3.482988 1.079533 2.208831 2.944553 38 H 6.306996 4.852673 2.724088 2.737089 2.160562 39 H 8.228581 6.869503 5.064277 4.650163 3.402001 40 H 6.932071 6.144223 5.894670 4.629253 3.402385 41 H 4.457897 3.726145 4.039136 2.673903 2.143534 42 H 2.759950 4.148507 6.475224 6.207030 7.351425 43 H 3.058081 4.073736 6.035759 6.087737 7.361556 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406285 1.398510 0.000000 29 C 2.783517 2.421105 1.397464 0.000000 30 C 2.409037 2.783321 2.406127 1.384280 0.000000 31 C 3.716914 2.452474 1.433687 2.452542 3.717620 32 H 11.926184 13.247733 13.643766 12.776385 11.401956 33 H 11.074060 12.194420 12.175046 11.023369 9.775622 34 H 6.937383 8.214337 8.682814 7.986813 6.666650 35 H 8.197548 9.055907 8.979852 8.023427 7.045571 36 H 6.270628 7.329692 7.304793 6.205633 4.916483 37 H 2.911666 4.247245 5.289123 5.314840 4.316032 38 H 1.083651 2.128537 3.381991 3.867092 3.397526 39 H 2.144393 1.083715 2.155261 3.402936 3.867032 40 H 3.867360 3.403060 2.154165 1.083849 2.145717 41 H 3.387015 3.865789 3.390331 2.143748 1.082517 42 H 8.631839 9.740202 9.747618 8.640870 7.374852 43 H 8.487533 9.693419 9.917338 8.980591 7.666720 31 32 33 34 35 31 C 0.000000 32 H 15.054446 0.000000 33 H 13.461846 4.166409 0.000000 34 H 10.073101 5.610073 6.085540 0.000000 35 H 10.098628 8.023280 6.978752 4.187800 0.000000 36 H 8.618868 6.900927 4.882237 3.961465 5.184724 37 H 6.628403 9.737013 9.759584 5.032339 7.665415 38 H 4.579115 11.772914 11.295623 6.812980 8.525670 39 H 2.673614 14.052565 13.176665 8.981897 9.941002 40 H 2.673774 13.255244 11.196432 8.610014 8.217090 41 H 4.593547 10.782979 8.885423 6.287578 6.416128 42 H 11.050161 5.198674 2.576478 4.789614 6.248897 43 H 11.272790 4.796748 3.545928 4.768896 7.313905 36 37 38 39 40 36 H 0.000000 37 H 5.545749 0.000000 38 H 6.633967 2.243059 0.000000 39 H 8.333248 4.693600 2.450808 0.000000 40 H 6.514260 6.336649 4.950916 4.297960 0.000000 41 H 4.097823 4.789953 4.289930 4.949504 2.475361 42 H 2.495271 7.476718 8.882134 10.717087 8.887425 43 H 3.194474 6.906370 8.551190 10.577914 9.394880 41 42 43 41 H 0.000000 42 H 6.536452 0.000000 43 H 7.010515 1.774694 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): 0.3202125 0.0637649 0.0616380 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 2859.4096333305 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000315 0.000218 -0.000147 Rot= 1.000000 -0.000004 0.000002 0.000012 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2670. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2757 154. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2670. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2091 367. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 A.U. after 5 cycles NFock= 5 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 0.000001852 0.000001007 -0.000001623 2 9 0.000005063 0.000004811 0.000000794 3 9 0.000006198 0.000001162 -0.000001345 4 8 0.000000312 0.000003165 0.000007024 5 1 0.000000692 -0.000002033 -0.000007066 6 7 -0.000001374 -0.000000057 0.000008367 7 7 -0.000003749 -0.000004226 0.000003182 8 7 -0.000000382 -0.000002154 0.000003382 9 7 0.000000742 -0.000001732 -0.000001491 10 7 0.000003577 -0.000002336 -0.000008672 11 6 0.000006455 0.000008044 -0.000001516 12 6 0.000002562 -0.000001357 -0.000011402 13 6 0.000002103 -0.000002236 -0.000000227 14 6 -0.000001321 -0.000005204 -0.000001384 15 6 0.000000725 0.000002809 0.000002994 16 6 -0.000000094 -0.000003005 -0.000000528 17 6 -0.000002610 0.000003109 -0.000000921 18 6 0.000002954 0.000000378 -0.000001059 19 6 -0.000003873 0.000000274 0.000001492 20 6 -0.000001881 -0.000000161 0.000002571 21 6 -0.000001067 0.000001673 -0.000003852 22 6 -0.000002613 0.000000026 0.000002759 23 6 -0.000002758 -0.000001459 -0.000000298 24 6 0.000000090 0.000000624 -0.000001096 25 6 -0.000001348 -0.000001855 -0.000000840 26 6 -0.000002725 0.000001126 0.000003431 27 6 -0.000000241 -0.000000179 -0.000003833 28 6 0.000001355 0.000004615 0.000001148 29 6 -0.000001071 -0.000006416 -0.000001115 30 6 0.000000649 0.000005131 0.000002383 31 6 -0.000005918 -0.000002197 0.000006438 32 1 -0.000000186 0.000000297 0.000000818 33 1 0.000001308 -0.000000624 -0.000000228 34 1 -0.000000328 0.000001873 0.000000513 35 1 0.000001799 0.000000729 -0.000000688 36 1 0.000000411 -0.000000841 0.000001413 37 1 -0.000002253 0.000000509 -0.000000082 38 1 -0.000001330 -0.000000584 -0.000001076 39 1 -0.000001637 -0.000000062 -0.000000116 40 1 0.000000159 0.000000146 0.000000593 41 1 0.000000028 -0.000001192 -0.000000079 42 1 0.000000395 -0.000000393 -0.000000039 43 1 -0.000000670 -0.000001205 0.000001277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011402 RMS 0.000002932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009383 RMS 0.000001584 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 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 DE= 1.21D-09 DEPred=-3.16D-10 R=-3.83D+00 Trust test=-3.83D+00 RLast= 8.52D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00086 0.00190 0.00299 0.00363 0.00605 Eigenvalues --- 0.00970 0.01210 0.01460 0.01648 0.01831 Eigenvalues --- 0.01874 0.01895 0.01959 0.01998 0.02032 Eigenvalues --- 0.02098 0.02133 0.02169 0.02180 0.02202 Eigenvalues --- 0.02224 0.02232 0.02285 0.02326 0.02433 Eigenvalues --- 0.02460 0.02535 0.02557 0.02601 0.02792 Eigenvalues --- 0.02972 0.03276 0.03536 0.03898 0.05363 Eigenvalues --- 0.05595 0.05833 0.06366 0.06735 0.07115 Eigenvalues --- 0.07226 0.07388 0.08802 0.09714 0.12373 Eigenvalues --- 0.12940 0.13330 0.15143 0.15672 0.15837 Eigenvalues --- 0.15891 0.15906 0.16002 0.16012 0.16099 Eigenvalues --- 0.16378 0.17338 0.19515 0.20378 0.20987 Eigenvalues --- 0.21848 0.22046 0.22508 0.22740 0.23529 Eigenvalues --- 0.23870 0.24015 0.24361 0.24536 0.24977 Eigenvalues --- 0.25004 0.25429 0.25643 0.26209 0.28181 Eigenvalues --- 0.28529 0.29600 0.30030 0.31458 0.31621 Eigenvalues --- 0.32800 0.33730 0.34335 0.34869 0.34924 Eigenvalues --- 0.35132 0.35325 0.35340 0.35405 0.35429 Eigenvalues --- 0.35480 0.35550 0.35589 0.35772 0.35885 Eigenvalues --- 0.35991 0.36150 0.36332 0.39705 0.40997 Eigenvalues --- 0.42050 0.42791 0.43001 0.46110 0.46476 Eigenvalues --- 0.46792 0.46898 0.47974 0.48636 0.49162 Eigenvalues --- 0.50374 0.50780 0.51380 0.52329 0.53585 Eigenvalues --- 0.54663 0.55888 0.56886 0.59883 0.61048 Eigenvalues --- 0.64711 0.66598 1.27819 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-1.55520585D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40613 0.59387 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012802 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 3.29531 -0.00000 -0.00000 -0.00000 -0.00000 3.29531 R2 3.24082 0.00000 0.00001 0.00000 0.00001 3.24083 R3 2.54103 -0.00001 -0.00001 -0.00001 -0.00001 2.54101 R4 2.55792 0.00001 0.00001 0.00001 0.00002 2.55794 R5 1.85482 0.00001 0.00001 0.00001 0.00002 1.85483 R6 2.60611 -0.00000 -0.00001 -0.00001 -0.00002 2.60609 R7 2.55825 -0.00000 -0.00001 -0.00001 -0.00001 2.55824 R8 2.49691 -0.00001 -0.00001 -0.00001 -0.00002 2.49689 R9 2.56053 -0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00001 2.49263 R11 2.53143 0.00001 0.00001 0.00001 0.00002 2.53144 R12 2.74701 -0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45496 -0.00000 -0.00000 -0.00000 -0.00001 2.45495 R14 2.60339 -0.00000 -0.00000 0.00000 0.00000 2.60339 R15 2.18741 -0.00001 -0.00001 0.00001 -0.00000 2.18741 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 0.00000 0.00000 0.00001 0.00001 2.86524 R19 2.05061 0.00000 0.00000 -0.00000 -0.00000 2.05061 R20 2.06492 0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96302 0.00000 0.00003 0.00001 0.00004 2.96306 R22 2.77294 0.00000 -0.00000 -0.00000 -0.00000 2.77293 R23 2.79377 0.00000 -0.00000 -0.00000 -0.00000 2.79377 R24 2.77556 0.00000 0.00000 -0.00001 -0.00001 2.77555 R25 2.98651 -0.00000 -0.00002 -0.00000 -0.00002 2.98649 R26 2.54024 0.00000 0.00000 0.00000 0.00000 2.54024 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73282 -0.00000 -0.00001 -0.00000 -0.00001 2.73281 R29 2.54925 -0.00000 0.00000 0.00000 0.00000 2.54925 R30 2.05726 -0.00000 -0.00000 0.00000 -0.00000 2.05726 R31 2.51984 0.00000 0.00000 0.00000 0.00001 2.51985 R32 2.79167 0.00000 0.00000 0.00000 0.00001 2.79168 R33 2.04989 0.00000 0.00000 -0.00000 0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 -0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 0.00001 0.00001 2.64303 R39 2.61408 -0.00000 -0.00000 -0.00000 -0.00001 2.61407 R40 2.04780 0.00000 0.00000 -0.00000 0.00000 2.04780 R41 2.64280 -0.00000 -0.00000 0.00000 0.00000 2.64280 R42 2.04792 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 -0.00000 -0.00000 -0.00000 -0.00000 2.64082 R44 2.70928 -0.00000 -0.00001 -0.00000 -0.00001 2.70927 R45 2.61591 -0.00000 -0.00000 -0.00001 -0.00001 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 -0.00000 -0.00000 0.00000 0.00000 1.55364 A2 1.86980 0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 0.00000 0.00000 0.00000 0.00001 1.79679 A4 1.79617 -0.00000 -0.00001 -0.00000 -0.00001 1.79616 A5 1.90787 -0.00000 -0.00000 -0.00000 -0.00000 1.90786 A6 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 0.00000 -0.00000 0.00001 0.00001 2.28029 A8 1.95486 0.00000 0.00000 -0.00000 -0.00000 1.95486 A9 1.99788 0.00000 0.00000 0.00000 0.00001 1.99789 A10 2.15940 -0.00000 0.00000 0.00001 0.00001 2.15941 A11 2.12590 -0.00000 -0.00001 -0.00001 -0.00002 2.12589 A12 1.92604 0.00000 -0.00000 0.00000 -0.00000 1.92604 A13 2.21201 -0.00000 -0.00001 0.00000 -0.00000 2.21201 A14 2.14513 0.00000 0.00001 -0.00000 0.00000 2.14513 A15 1.93105 0.00000 -0.00000 0.00000 0.00000 1.93105 A16 1.88965 -0.00000 -0.00000 0.00000 -0.00000 1.88965 A17 1.90189 0.00000 0.00001 0.00001 0.00001 1.90190 A18 1.96151 0.00000 -0.00000 0.00000 0.00000 1.96152 A19 1.87390 -0.00000 -0.00001 -0.00001 -0.00002 1.87388 A20 1.90506 0.00000 0.00000 0.00000 0.00001 1.90506 A21 1.97114 -0.00000 -0.00000 0.00000 0.00000 1.97114 A22 2.00504 0.00000 0.00000 0.00001 0.00001 2.00505 A23 2.00654 0.00000 0.00000 0.00001 0.00001 2.00655 A24 2.12704 0.00000 0.00000 -0.00001 -0.00000 2.12703 A25 2.10826 0.00000 0.00000 -0.00001 -0.00001 2.10826 A26 2.03174 -0.00000 -0.00002 -0.00000 -0.00002 2.03172 A27 2.15130 0.00000 -0.00001 0.00001 -0.00000 2.15130 A28 1.94691 -0.00000 0.00001 0.00000 0.00001 1.94692 A29 2.08076 -0.00000 0.00000 -0.00001 -0.00000 2.08076 A30 2.10292 0.00000 0.00001 0.00001 0.00002 2.10293 A31 2.10028 -0.00000 -0.00000 -0.00000 -0.00001 2.10027 A32 2.08292 0.00000 0.00000 0.00000 0.00001 2.08293 A33 2.09989 0.00000 -0.00000 0.00000 0.00000 2.09990 A34 2.10750 0.00000 -0.00000 0.00001 0.00000 2.10750 A35 2.07242 -0.00000 -0.00001 -0.00001 -0.00002 2.07240 A36 2.08695 0.00000 0.00001 0.00001 0.00001 2.08696 A37 2.03470 0.00000 0.00001 0.00001 0.00002 2.03472 A38 2.06158 -0.00000 -0.00001 -0.00002 -0.00002 2.06156 A39 2.17204 0.00000 -0.00000 0.00001 0.00001 2.17204 A40 2.12816 0.00000 -0.00001 -0.00001 -0.00002 2.12814 A41 2.05349 0.00000 -0.00001 -0.00000 -0.00001 2.05348 A42 2.11355 0.00000 -0.00000 -0.00001 -0.00001 2.11354 A43 2.10863 -0.00000 0.00001 0.00001 0.00002 2.10865 A44 2.18929 -0.00000 0.00000 -0.00001 -0.00001 2.18928 A45 2.02630 0.00000 -0.00000 0.00001 0.00001 2.02630 A46 2.14647 -0.00000 -0.00001 0.00001 0.00000 2.14647 A47 1.92982 0.00000 0.00000 0.00001 0.00002 1.92984 A48 1.94080 -0.00000 -0.00000 -0.00001 -0.00002 1.94078 A49 1.98896 0.00000 0.00000 -0.00000 0.00000 1.98896 A50 2.19489 -0.00000 -0.00000 -0.00000 -0.00000 2.19489 A51 2.09905 -0.00000 -0.00000 0.00000 0.00000 2.09906 A52 1.93382 -0.00000 -0.00000 -0.00000 -0.00001 1.93382 A53 2.10019 0.00000 0.00001 0.00001 0.00001 2.10021 A54 2.24915 -0.00000 -0.00000 -0.00001 -0.00001 2.24914 A55 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07772 -0.00000 -0.00000 0.00000 -0.00000 2.07772 A57 2.21203 0.00000 0.00000 -0.00000 -0.00000 2.21203 A58 2.12019 0.00000 0.00000 -0.00000 0.00000 2.12019 A59 2.08866 -0.00000 -0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 -0.00000 -0.00000 0.00000 0.00000 2.07434 A61 2.10874 -0.00000 -0.00000 -0.00000 -0.00000 2.10873 A62 2.10157 -0.00000 -0.00000 -0.00000 -0.00000 2.10157 A63 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 A64 2.09030 0.00000 0.00000 -0.00000 0.00000 2.09030 A65 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A66 2.09413 -0.00000 -0.00000 -0.00000 -0.00000 2.09412 A67 2.09399 -0.00000 -0.00000 0.00000 -0.00000 2.09399 A68 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A70 2.09017 0.00000 0.00001 0.00000 0.00001 2.09018 A71 2.09369 -0.00000 -0.00000 -0.00000 -0.00000 2.09369 A72 2.09932 -0.00000 -0.00000 0.00000 -0.00000 2.09932 A73 2.10884 -0.00000 -0.00000 -0.00000 -0.00001 2.10883 A74 2.07645 -0.00000 -0.00000 -0.00000 -0.00000 2.07645 A75 2.09790 0.00000 0.00001 0.00000 0.00001 2.09791 A76 3.14150 0.00001 0.00004 0.00003 0.00007 3.14157 A77 3.14181 0.00000 0.00002 0.00001 0.00003 3.14184 D1 0.00919 0.00000 0.00001 0.00001 0.00002 0.00921 D2 3.12516 0.00000 0.00002 -0.00000 0.00002 3.12518 D3 -0.00782 -0.00000 -0.00001 -0.00001 -0.00002 -0.00784 D4 3.14001 -0.00000 0.00001 -0.00001 0.00000 3.14001 D5 -0.81318 -0.00000 -0.00004 0.00001 -0.00003 -0.81321 D6 1.73360 0.00000 -0.00003 0.00001 -0.00002 1.73358 D7 2.95461 -0.00000 -0.00005 0.00001 -0.00003 2.95458 D8 -0.00821 0.00000 0.00001 -0.00000 0.00001 -0.00820 D9 3.13399 -0.00000 -0.00000 -0.00000 -0.00001 3.13399 D10 0.00770 -0.00000 -0.00001 0.00000 -0.00000 0.00769 D11 -3.13187 -0.00000 0.00000 -0.00001 -0.00001 -3.13187 D12 -0.00010 0.00000 0.00000 0.00000 0.00001 -0.00009 D13 3.12651 0.00000 0.00000 -0.00002 -0.00002 3.12649 D14 0.00526 -0.00000 -0.00001 0.00000 -0.00001 0.00525 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00506 0.00000 0.00000 -0.00000 -0.00000 -0.00506 D17 3.13460 -0.00000 -0.00001 0.00001 0.00000 3.13460 D18 -3.12955 0.00000 0.00001 0.00002 0.00002 -3.12953 D19 0.01010 0.00000 -0.00000 0.00003 0.00003 0.01013 D20 -0.87107 0.00000 0.00004 0.00001 0.00005 -0.87101 D21 -3.02774 0.00000 0.00004 0.00001 0.00005 -3.02769 D22 1.18535 -0.00000 0.00004 0.00000 0.00004 1.18539 D23 2.25189 0.00000 0.00003 -0.00001 0.00002 2.25191 D24 0.09521 0.00000 0.00004 -0.00001 0.00002 0.09524 D25 -1.97488 -0.00000 0.00003 -0.00002 0.00001 -1.97487 D26 -0.00785 -0.00000 -0.00001 -0.00001 -0.00002 -0.00786 D27 -3.12537 -0.00000 -0.00002 0.00000 -0.00001 -3.12538 D28 0.00161 0.00000 0.00001 -0.00000 0.00000 0.00161 D29 -3.14059 0.00000 -0.00001 -0.00000 -0.00001 -3.14060 D30 1.14997 0.00000 0.00002 -0.00001 0.00000 1.14997 D31 -1.34989 -0.00000 0.00001 -0.00002 -0.00002 -1.34991 D32 -2.65847 0.00000 0.00002 -0.00001 0.00001 -2.65846 D33 -3.01856 0.00000 0.00001 -0.00001 -0.00000 -3.01856 D34 0.76477 -0.00000 -0.00000 -0.00002 -0.00002 0.76475 D35 -0.54381 0.00000 0.00001 -0.00001 0.00001 -0.54381 D36 -0.92350 0.00000 0.00001 -0.00002 -0.00001 -0.92351 D37 2.85982 -0.00000 -0.00000 -0.00002 -0.00002 2.85980 D38 1.55124 0.00000 0.00001 -0.00001 0.00000 1.55125 D39 -0.03815 -0.00000 -0.00002 0.00001 -0.00001 -0.03815 D40 -2.56372 -0.00000 0.00002 0.00001 0.00002 -2.56369 D41 2.45035 0.00000 -0.00001 0.00002 0.00001 2.45036 D42 -0.07522 0.00000 0.00003 0.00001 0.00004 -0.07518 D43 0.10050 -0.00000 0.00000 0.00001 0.00001 0.10051 D44 2.67382 -0.00000 -0.00001 -0.00002 -0.00003 2.67379 D45 -2.36171 0.00000 0.00000 0.00000 0.00000 -2.36170 D46 0.21161 -0.00000 -0.00001 -0.00002 -0.00004 0.21157 D47 -2.85286 0.00000 0.00008 0.00001 0.00009 -2.85277 D48 0.30316 0.00000 0.00009 0.00002 0.00011 0.30327 D49 -0.25747 0.00000 0.00004 0.00002 0.00006 -0.25741 D50 2.89854 0.00000 0.00005 0.00003 0.00008 2.89862 D51 2.32157 0.00000 0.00009 0.00002 0.00010 2.32167 D52 -0.80560 0.00000 0.00009 0.00003 0.00012 -0.80548 D53 0.03080 -0.00000 -0.00008 0.00000 -0.00008 0.03073 D54 3.04240 -0.00000 -0.00008 -0.00000 -0.00008 3.04232 D55 -2.52076 -0.00000 -0.00004 0.00000 -0.00004 -2.52080 D56 0.49083 -0.00000 -0.00004 -0.00000 -0.00004 0.49079 D57 1.19147 0.00000 -0.00008 0.00000 -0.00008 1.19140 D58 -2.08011 -0.00000 -0.00008 0.00000 -0.00008 -2.08020 D59 -0.21484 -0.00000 -0.00004 0.00001 -0.00003 -0.21486 D60 -2.56668 0.00000 -0.00003 0.00000 -0.00002 -2.56670 D61 2.31334 -0.00000 0.00001 0.00001 0.00002 2.31336 D62 -0.03850 -0.00000 0.00001 0.00001 0.00002 -0.03848 D63 3.13314 0.00000 -0.00001 -0.00000 -0.00001 3.13313 D64 -0.20399 -0.00000 -0.00001 0.00000 -0.00001 -0.20400 D65 -0.02302 -0.00000 -0.00001 -0.00001 -0.00002 -0.02305 D66 2.92304 -0.00000 -0.00002 -0.00001 -0.00003 2.92301 D67 -2.84896 -0.00000 -0.00003 -0.00002 -0.00005 -2.84901 D68 0.46874 -0.00000 -0.00003 -0.00004 -0.00007 0.46867 D69 0.48423 -0.00000 -0.00002 -0.00002 -0.00004 0.48419 D70 -2.48125 -0.00000 -0.00002 -0.00004 -0.00006 -2.48131 D71 -0.25706 0.00000 0.00002 0.00004 0.00006 -0.25701 D72 2.69603 0.00000 0.00003 0.00005 0.00007 2.69611 D73 2.76701 -0.00000 0.00001 -0.00003 -0.00002 2.76699 D74 -0.24009 -0.00000 0.00001 -0.00002 -0.00001 -0.24010 D75 -0.09115 -0.00000 0.00001 -0.00002 -0.00001 -0.09116 D76 3.02334 -0.00000 0.00002 -0.00004 -0.00002 3.02332 D77 1.24781 0.00000 0.00003 -0.00002 0.00001 1.24782 D78 -1.92089 0.00000 0.00003 -0.00003 0.00000 -1.92088 D79 -2.68778 0.00000 0.00002 -0.00000 0.00002 -2.68776 D80 0.42671 0.00000 0.00003 -0.00002 0.00001 0.42672 D81 0.00534 0.00000 0.00000 0.00001 0.00001 0.00535 D82 -3.13560 0.00000 0.00002 0.00001 0.00003 -3.13557 D83 3.14000 0.00000 -0.00002 0.00001 -0.00001 3.14000 D84 -0.00093 0.00000 -0.00000 0.00001 0.00001 -0.00093 D85 3.14154 -0.00000 -0.00018 0.00002 -0.00017 3.14137 D86 -0.00006 -0.00000 -0.00019 0.00001 -0.00018 -0.00024 D87 -0.00074 -0.00000 -0.00020 0.00002 -0.00018 -0.00092 D88 3.14085 -0.00000 -0.00021 0.00001 -0.00019 3.14066 D89 -3.14148 -0.00000 -0.00002 -0.00000 -0.00002 -3.14150 D90 0.00029 -0.00000 -0.00002 0.00000 -0.00002 0.00027 D91 0.00012 0.00000 -0.00001 -0.00000 -0.00001 0.00011 D92 -3.14130 0.00000 -0.00002 0.00000 -0.00001 -3.14132 D93 -3.14147 0.00000 0.00002 0.00000 0.00002 -3.14144 D94 0.00007 0.00000 0.00001 0.00001 0.00002 0.00009 D95 0.00013 0.00000 0.00001 0.00000 0.00001 0.00014 D96 -3.14152 -0.00000 0.00001 0.00000 0.00001 -3.14151 D97 -0.00023 -0.00000 -0.00000 0.00000 0.00000 -0.00023 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14119 -0.00000 0.00001 -0.00000 0.00000 3.14119 D100 -0.00028 -0.00000 0.00001 -0.00000 0.00001 -0.00027 D101 0.00011 0.00000 0.00001 0.00000 0.00001 0.00011 D102 -3.14128 0.00000 0.00001 0.00000 0.00001 -3.14127 D103 3.14157 -0.00000 0.00001 -0.00000 0.00000 3.14157 D104 0.00018 -0.00000 0.00001 -0.00000 0.00001 0.00019 D105 0.00013 0.00000 -0.00000 -0.00000 -0.00001 0.00013 D106 3.14158 -0.00000 -0.00000 -0.00001 -0.00001 3.14157 D107 3.14152 -0.00000 -0.00001 -0.00000 -0.00001 3.14151 D108 -0.00021 -0.00000 -0.00001 -0.00001 -0.00001 -0.00023 D109 -0.00025 -0.00000 -0.00001 0.00000 -0.00001 -0.00025 D110 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14149 -0.00000 -0.00001 0.00000 -0.00000 3.14149 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000652 0.000006 NO RMS Displacement 0.000128 0.000004 NO Predicted change in Energy=-1.442811D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732906 5.276252 7.319028 2 9 0 -1.124213 7.878501 3.771757 3 9 0 3.834174 9.718465 3.960896 4 8 0 3.139103 5.677438 4.877607 5 1 0 3.376315 5.429707 3.957948 6 7 0 5.318650 7.406463 0.969567 7 7 0 4.495122 6.001930 2.519073 8 7 0 4.997072 7.113069 3.110151 9 7 0 2.016947 7.547552 8.471802 10 7 0 -0.448071 9.374136 15.437762 11 6 0 4.708300 6.228105 1.237168 12 6 0 5.478278 7.936388 2.169370 13 6 0 4.934051 7.260081 4.554979 14 6 0 3.530405 6.987309 5.059258 15 6 0 2.380806 8.044540 4.920474 16 6 0 1.044580 7.520314 4.566423 17 6 0 0.090866 8.347890 4.105418 18 6 0 0.283493 9.778420 4.193757 19 6 0 1.558969 10.217572 4.182561 20 6 0 2.589614 9.395891 4.384287 21 6 0 3.039557 7.615170 6.291346 22 6 0 2.290440 6.927933 7.363224 23 6 0 1.089934 5.482160 8.895517 24 6 0 1.333168 6.743681 9.357332 25 6 0 0.942597 7.293537 10.668632 26 6 0 0.246773 6.522372 11.606481 27 6 0 -0.113027 7.052045 12.832663 28 6 0 0.221129 8.374146 13.142864 29 6 0 0.915974 9.154797 12.215138 30 6 0 1.270647 8.614365 10.991063 31 6 0 -0.149235 8.927481 14.412548 32 1 0 4.413460 5.518937 0.477022 33 1 0 5.925102 8.892282 2.399094 34 1 0 0.837657 6.466735 4.694691 35 1 0 -0.579304 10.398659 4.430523 36 1 0 3.646617 8.420322 6.691226 37 1 0 0.580319 4.667326 9.387178 38 1 0 -0.020016 5.496087 11.383178 39 1 0 -0.651855 6.446548 13.552022 40 1 0 1.174783 10.179401 12.455837 41 1 0 1.808812 9.212684 10.267023 42 1 0 5.278724 8.256698 4.810850 43 1 0 5.595380 6.522603 5.016264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245756 0.000000 3 F 5.951944 5.292149 0.000000 4 O 2.845853 4.923763 4.201593 0.000000 5 H 3.744489 5.126988 4.313130 0.981536 0.000000 6 N 7.596777 7.041702 4.061658 4.797158 4.075617 7 N 5.585339 6.055383 4.040834 2.739848 1.910375 8 N 5.634121 6.204332 2.977278 2.938875 2.485824 9 N 2.562883 5.662759 5.325735 4.204141 5.167981 10 N 9.352174 11.780907 12.254577 11.749479 12.726766 11 C 6.837252 6.570095 4.512804 4.002300 3.132773 12 C 6.900950 6.794400 3.014704 4.231919 3.728365 13 C 4.671496 6.139905 2.757955 2.414681 2.476541 14 C 3.356379 4.910942 2.959373 1.379085 1.913831 15 C 3.719712 3.692191 2.415594 2.485966 2.958859 16 C 3.617519 2.337403 3.602828 2.807144 3.190277 17 C 4.739045 1.344646 3.988950 4.125450 4.396785 18 C 5.669006 2.401960 3.558814 5.043829 5.341578 19 C 5.855282 3.583222 2.339829 4.857235 5.126095 20 C 5.130115 4.058347 1.353604 3.791068 4.065867 21 C 2.869496 4.873874 3.238250 2.400702 3.214716 22 C 1.743803 5.045995 4.663263 2.908997 3.875527 23 C 1.714972 6.074356 7.058868 4.514513 5.441495 24 C 2.543191 6.206866 6.650255 4.946333 5.920669 25 C 3.989220 7.223626 7.696442 6.400968 7.377677 26 C 4.705704 8.068555 9.029919 7.372735 8.335946 27 C 6.079563 9.154537 10.069680 8.703379 9.673058 28 C 6.767531 9.480150 9.958405 9.170675 10.148280 29 C 6.299395 8.779634 8.773035 8.418651 9.386733 30 C 4.984027 7.641677 7.563992 7.034985 8.002537 31 C 8.197069 10.736730 11.212950 10.596747 11.574220 32 H 7.352368 6.862116 5.487166 4.584131 3.633247 33 H 7.406479 7.252916 2.737477 4.923418 4.573376 34 H 3.017593 2.587242 4.482335 2.439898 2.839542 35 H 6.318927 2.661221 4.490212 6.026306 6.368731 36 H 3.733845 5.619402 3.029035 3.327190 4.060498 37 H 2.444686 6.689545 8.096056 5.282417 6.154295 38 H 4.431521 8.051638 9.368754 7.234320 8.165385 39 H 6.775462 9.895817 11.082401 9.497809 10.454969 40 H 7.123144 9.273229 8.913409 9.030825 9.981005 41 H 4.918529 7.250597 6.642676 6.581294 7.521462 42 H 5.267527 6.497719 2.223940 3.351868 3.512617 43 H 4.666350 6.967078 3.798576 2.601312 2.690484 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184397 1.354975 0.000000 9 N 8.197846 6.630632 6.149571 0.000000 10 N 15.698900 14.237256 13.664992 7.611657 0.000000 11 C 1.353760 1.319045 2.091558 7.830980 15.431868 12 C 1.321297 2.197957 1.339583 7.200878 14.602704 13 C 3.608950 2.433211 1.453655 4.892201 12.323613 14 C 4.483200 2.890362 2.442528 3.774902 11.368314 15 C 4.964649 3.795961 3.315080 3.604348 10.971951 16 C 5.587308 4.289916 4.231875 4.024702 11.128822 17 C 6.168434 5.236172 5.156181 4.838970 11.391472 18 C 6.432293 5.899514 5.522330 5.126724 11.275029 19 C 5.688661 5.399984 4.754845 5.073099 11.463819 20 C 4.802684 4.316128 3.553949 4.522398 11.463303 21 C 5.793026 4.353304 3.768816 2.409293 9.945574 22 C 7.090691 5.402213 5.044677 1.299104 8.870260 23 C 9.187255 7.247379 7.169104 2.303201 7.766203 24 C 9.310099 7.570333 7.251752 1.377653 6.860301 25 C 10.641168 8.983541 8.579159 2.458621 5.385856 26 C 11.817338 10.044914 9.752019 3.743090 4.826395 27 C 13.052271 11.344952 10.983810 4.878466 3.505838 28 C 13.232924 11.694416 11.182811 5.072183 2.591210 29 C 12.202586 10.805765 10.184538 4.219946 3.506284 30 C 10.875465 9.433805 8.845842 2.835795 4.827460 31 C 14.591950 13.098994 12.550727 6.472172 1.157527 32 H 2.150518 2.099982 3.132927 8.589241 16.196320 33 H 2.149183 3.226976 2.128953 7.345730 14.520895 34 H 5.902452 4.280936 4.497694 4.101885 11.203556 35 H 7.464404 6.981023 6.605638 5.585810 11.055595 36 H 6.046567 4.896472 4.044346 2.566710 9.704542 37 H 10.040459 8.017338 8.055460 3.346269 7.734418 38 H 11.857242 9.960658 9.809627 4.102907 5.626913 39 H 13.960177 12.182571 11.890639 5.843231 3.488312 40 H 12.521790 11.278972 10.552447 4.848547 3.489123 41 H 10.100697 8.806584 8.111362 2.457397 5.644124 42 H 3.934456 3.309117 2.068718 4.954255 12.123370 43 H 4.151330 2.778062 2.083239 5.079020 12.379910 11 12 13 14 15 11 C 0.000000 12 C 2.092868 0.000000 13 C 3.481926 2.538642 0.000000 14 C 4.070896 3.611982 1.516220 0.000000 15 C 4.720530 4.144225 2.695927 1.567985 0.000000 16 C 5.116306 5.057337 3.898184 2.589654 1.478399 17 C 5.834471 5.739497 4.984162 3.819872 2.449523 18 C 6.397271 5.871713 5.300962 4.368275 2.816589 19 C 5.874476 4.961625 4.502957 3.884554 2.437621 20 C 4.942475 3.921783 3.176036 2.672441 1.468757 21 C 5.500306 4.800128 2.594256 1.467373 1.580380 22 C 6.623018 6.177007 3.871078 2.617117 2.687379 23 C 8.502900 8.397729 6.064529 4.789390 4.902358 24 C 8.808768 8.382797 6.024585 4.833285 4.740832 25 C 10.211179 9.655212 7.301341 6.185112 5.972753 26 C 11.292230 10.882423 8.499321 7.339246 7.181489 27 C 12.584895 12.072720 9.697233 8.585139 8.355058 28 C 12.902937 12.175665 9.859236 8.844168 8.507675 29 C 11.977608 11.100297 8.855108 7.920851 7.522668 30 C 10.613678 9.797249 7.528466 6.552872 6.197516 31 C 14.299402 13.510980 11.215689 10.236603 9.863071 32 H 1.080589 3.137188 4.464564 4.892115 5.500420 33 H 3.150955 1.079888 2.879949 4.054623 4.431485 34 H 5.195506 5.483839 4.174849 2.766731 2.218503 35 H 7.453174 6.918807 6.345333 5.377948 3.813683 36 H 5.973251 4.902688 2.750853 2.174937 2.208857 37 H 9.268167 9.315230 7.001964 5.728544 5.882072 38 H 11.217591 11.003661 8.618513 7.404134 7.350178 39 H 13.432595 13.013951 10.621251 9.482129 9.287316 40 H 12.407942 11.373767 9.223778 8.393318 7.924255 41 H 9.942485 8.981419 6.797589 5.919205 5.502483 42 H 4.148708 2.668302 1.085134 2.174782 2.907741 43 H 3.892968 3.180771 1.092709 2.117055 3.557942 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411882 1.446142 0.000000 19 C 2.772570 2.378443 1.349007 0.000000 20 C 2.436820 2.723934 2.345384 1.333447 0.000000 21 C 2.638994 3.742985 4.083554 3.662186 2.647695 22 C 3.118522 4.179438 4.711542 4.633939 3.879999 23 C 4.785100 5.670590 6.419871 6.697468 6.157721 24 C 4.862021 5.630222 6.080622 6.236759 5.774431 25 C 6.107273 6.701707 6.966568 7.141359 6.828291 26 C 7.155054 7.721577 8.096398 8.395889 8.118257 27 C 8.360027 8.825281 9.067582 9.361645 9.174582 28 C 8.658085 9.038422 9.058829 9.245272 9.130518 29 C 7.822462 8.191426 8.070408 8.128052 8.011332 30 C 6.521047 6.991065 6.966553 7.000650 6.782327 31 C 10.017559 10.326204 10.263286 10.451551 10.406091 32 H 5.663750 6.312928 7.000996 6.629956 5.798612 33 H 5.513539 6.102968 5.986135 4.899006 3.914089 34 H 1.081342 2.108005 3.394892 3.853745 3.427195 35 H 3.307618 2.181851 1.088657 2.160207 3.324113 36 H 3.477844 4.397159 4.403678 3.725826 2.718631 37 H 5.620921 6.456245 7.292668 7.671442 7.171158 38 H 7.190203 7.817344 8.373665 8.754114 8.426336 39 H 9.207163 9.664629 9.977643 10.339012 10.161354 40 H 8.326497 8.617355 8.319684 8.282280 8.231984 41 H 5.995415 6.454810 6.287385 6.171944 5.937154 42 H 4.304647 5.236394 5.258210 4.251629 2.951445 43 H 4.680552 5.870348 6.284346 5.535383 4.205925 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890047 2.424746 0.000000 24 C 3.615457 2.219636 1.365237 0.000000 25 C 4.864291 3.588324 2.539042 1.474583 0.000000 26 C 6.102828 4.727185 3.023621 2.507569 1.399438 27 C 7.283181 5.975518 4.405993 3.776837 2.419853 28 C 7.447340 6.306965 5.211368 4.269110 2.794647 29 C 6.478532 5.512635 4.953626 3.762258 2.420057 30 C 5.120037 4.128589 3.772888 2.484441 1.398630 31 C 8.822952 7.722899 6.621435 5.702781 4.228330 32 H 6.331522 7.342498 9.050869 9.478824 10.911692 33 H 5.010690 6.458485 8.786996 8.609264 9.786042 34 H 2.952385 3.073166 4.322033 4.697068 6.031798 35 H 4.930175 5.374207 6.847955 6.425719 7.132459 36 H 1.084756 2.125564 4.475302 3.907850 4.939750 37 H 4.931715 3.482994 1.079533 2.208828 2.944546 38 H 6.307001 4.852671 2.724086 2.737088 2.160562 39 H 8.228585 6.869501 5.064278 4.650164 3.402000 40 H 6.932071 6.144220 5.894672 4.629254 3.402385 41 H 4.457891 3.726137 4.039136 2.673901 2.143535 42 H 2.759945 4.148503 6.475224 6.207023 7.351414 43 H 3.058066 4.073714 6.035741 6.087709 7.361521 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406283 1.398511 0.000000 29 C 2.783515 2.421104 1.397462 0.000000 30 C 2.409044 2.783323 2.406125 1.384276 0.000000 31 C 3.716905 2.452469 1.433683 2.452540 3.717615 32 H 11.926148 13.247694 13.643732 12.776356 11.401931 33 H 11.074108 12.194460 12.175072 11.023385 9.775640 34 H 6.937224 8.214194 8.682738 7.986798 6.666641 35 H 8.197706 9.056114 8.980213 8.023920 7.046042 36 H 6.270637 7.329690 7.304775 6.205601 4.916451 37 H 2.911658 4.247232 5.289112 5.314830 4.316030 38 H 1.083652 2.128536 3.381991 3.867091 3.397532 39 H 2.144391 1.083716 2.155260 3.402934 3.867035 40 H 3.867360 3.403059 2.154161 1.083851 2.145714 41 H 3.387018 3.865790 3.390331 2.143750 1.082516 42 H 8.631860 9.740208 9.747590 8.640814 7.374798 43 H 8.487553 9.693416 9.917279 8.980483 7.666617 31 32 33 34 35 31 C 0.000000 32 H 15.054410 0.000000 33 H 13.461868 4.166399 0.000000 34 H 10.073032 5.610118 6.085651 0.000000 35 H 10.099017 8.023064 6.978766 4.187791 0.000000 36 H 8.618847 6.900899 4.882278 3.961428 5.184882 37 H 6.628387 9.736996 9.759625 5.032249 7.665594 38 H 4.579109 11.772871 11.295678 6.812755 8.525693 39 H 2.673604 14.052527 13.176714 8.981724 9.941136 40 H 2.673770 13.255224 11.196441 8.610049 8.217698 41 H 4.593546 10.782953 8.885427 6.287627 6.416725 42 H 11.050127 5.198662 2.576498 4.789629 6.248932 43 H 11.272719 4.796769 3.545937 4.768905 7.313934 36 37 38 39 40 36 H 0.000000 37 H 5.545748 0.000000 38 H 6.633986 2.243048 0.000000 39 H 8.333257 4.693592 2.450812 0.000000 40 H 6.514221 6.336642 4.950916 4.297956 0.000000 41 H 4.097766 4.789947 4.289931 4.949506 2.475368 42 H 2.495267 7.476723 8.882180 10.717113 8.887348 43 H 3.194450 6.906358 8.551258 10.577944 9.394738 41 42 43 41 H 0.000000 42 H 6.536361 0.000000 43 H 7.010357 1.774697 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): 0.3202097 0.0637646 0.0616380 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 2859.4082237086 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000125 -0.000090 0.000060 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2812. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 2634 2459. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2812. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3308 1211. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 A.U. after 5 cycles NFock= 5 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 -0.000001484 -0.000000311 -0.000000680 2 9 -0.000000289 0.000000999 -0.000000593 3 9 0.000000163 -0.000000135 0.000001195 4 8 -0.000000347 -0.000001094 -0.000001156 5 1 -0.000000729 -0.000000143 0.000000008 6 7 0.000000680 -0.000000217 -0.000001684 7 7 0.000000298 0.000001095 0.000000075 8 7 0.000000153 -0.000000453 -0.000000556 9 7 -0.000000747 -0.000000527 0.000000359 10 7 0.000000795 -0.000003615 -0.000006007 11 6 0.000000001 -0.000001000 0.000000943 12 6 0.000001116 -0.000001232 0.000004198 13 6 -0.000000945 -0.000001230 0.000000623 14 6 0.000002043 0.000002980 -0.000000815 15 6 -0.000000700 -0.000001904 0.000001609 16 6 0.000000005 0.000001571 -0.000000386 17 6 0.000002095 0.000002517 -0.000000467 18 6 0.000000833 0.000000639 0.000000254 19 6 0.000000877 0.000000003 -0.000000021 20 6 0.000003578 0.000002633 -0.000000467 21 6 -0.000000380 -0.000001045 0.000001273 22 6 -0.000000198 -0.000000449 -0.000000127 23 6 -0.000000348 0.000001140 -0.000000775 24 6 -0.000000968 0.000000280 -0.000000233 25 6 -0.000000537 0.000000553 -0.000000240 26 6 -0.000000565 0.000000339 -0.000001250 27 6 -0.000000784 0.000001401 -0.000000006 28 6 -0.000001455 -0.000001341 0.000000599 29 6 -0.000000854 -0.000000483 0.000001246 30 6 -0.000000634 -0.000002420 -0.000000861 31 6 -0.000001660 0.000002977 0.000005324 32 1 0.000000298 0.000000390 -0.000000601 33 1 0.000001132 -0.000000181 0.000000584 34 1 -0.000000323 0.000000507 -0.000000509 35 1 0.000002137 0.000001901 0.000000460 36 1 0.000000649 -0.000000040 -0.000000021 37 1 -0.000001512 -0.000000207 -0.000000926 38 1 -0.000001590 -0.000000325 -0.000000923 39 1 -0.000001545 -0.000000068 -0.000000675 40 1 0.000000165 -0.000000868 0.000000364 41 1 0.000000392 -0.000000313 -0.000000067 42 1 0.000000473 -0.000000834 0.000000657 43 1 0.000000710 -0.000001485 0.000000276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006007 RMS 0.000001357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006798 RMS 0.000000627 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 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 DE= -1.11D-09 DEPred=-1.44D-09 R= 7.71D-01 Trust test= 7.71D-01 RLast= 5.35D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00059 0.00200 0.00326 0.00420 0.00690 Eigenvalues --- 0.01056 0.01347 0.01494 0.01657 0.01838 Eigenvalues --- 0.01897 0.01934 0.01983 0.02005 0.02037 Eigenvalues --- 0.02120 0.02165 0.02169 0.02187 0.02205 Eigenvalues --- 0.02225 0.02233 0.02304 0.02336 0.02441 Eigenvalues --- 0.02474 0.02539 0.02596 0.02716 0.02811 Eigenvalues --- 0.03034 0.03432 0.03555 0.03961 0.05499 Eigenvalues --- 0.05606 0.05865 0.06364 0.06753 0.07122 Eigenvalues --- 0.07413 0.07852 0.09100 0.09988 0.12924 Eigenvalues --- 0.13009 0.13745 0.15239 0.15715 0.15844 Eigenvalues --- 0.15908 0.15937 0.16002 0.16012 0.16099 Eigenvalues --- 0.16380 0.17380 0.19619 0.20390 0.21094 Eigenvalues --- 0.21970 0.22113 0.22703 0.22813 0.23731 Eigenvalues --- 0.24038 0.24239 0.24386 0.24575 0.24981 Eigenvalues --- 0.25116 0.25646 0.25957 0.26358 0.28206 Eigenvalues --- 0.28690 0.29677 0.30362 0.31584 0.31905 Eigenvalues --- 0.32967 0.33855 0.34418 0.34891 0.35000 Eigenvalues --- 0.35165 0.35345 0.35360 0.35418 0.35480 Eigenvalues --- 0.35486 0.35574 0.35694 0.35803 0.35937 Eigenvalues --- 0.35997 0.36190 0.36331 0.40130 0.41550 Eigenvalues --- 0.42715 0.43016 0.43446 0.46129 0.46718 Eigenvalues --- 0.46873 0.47261 0.48048 0.48720 0.49356 Eigenvalues --- 0.50551 0.51100 0.51570 0.52481 0.53733 Eigenvalues --- 0.54920 0.55963 0.56910 0.60088 0.61165 Eigenvalues --- 0.64713 0.67086 1.35914 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-2.03006951D-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= 5.92208033D-04 Quartic linear search produced a step of -0.17703. Iteration 1 RMS(Cart)= 0.00004984 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.24083 0.00000 -0.00000 0.00000 0.00000 3.24083 R3 2.54101 0.00000 0.00000 0.00000 0.00000 2.54102 R4 2.55794 -0.00000 -0.00000 -0.00000 -0.00001 2.55794 R5 1.85483 -0.00000 -0.00000 0.00000 -0.00000 1.85483 R6 2.60609 0.00000 0.00000 0.00000 0.00001 2.60610 R7 2.55824 0.00000 0.00000 -0.00000 0.00000 2.55824 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49690 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 0.00000 -0.00000 2.49263 R11 2.53144 -0.00000 -0.00000 -0.00000 -0.00000 2.53144 R12 2.74701 -0.00000 0.00000 -0.00000 0.00000 2.74701 R13 2.45495 0.00000 0.00000 -0.00000 0.00000 2.45495 R14 2.60339 -0.00000 -0.00000 -0.00000 -0.00000 2.60338 R15 2.18741 -0.00001 0.00000 -0.00001 -0.00001 2.18740 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 -0.00000 -0.00000 -0.00001 2.86524 R19 2.05061 -0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96306 0.00000 -0.00001 0.00000 -0.00001 2.96306 R22 2.77293 0.00000 0.00000 0.00000 0.00000 2.77293 R23 2.79377 0.00000 0.00000 0.00000 0.00000 2.79377 R24 2.77555 0.00000 0.00000 0.00001 0.00001 2.77556 R25 2.98649 -0.00000 0.00000 -0.00001 -0.00000 2.98648 R26 2.54024 -0.00000 -0.00000 0.00000 -0.00000 2.54024 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73281 -0.00000 0.00000 -0.00000 -0.00000 2.73281 R29 2.54925 -0.00000 -0.00000 -0.00000 -0.00000 2.54925 R30 2.05726 -0.00000 0.00000 -0.00000 -0.00000 2.05726 R31 2.51985 -0.00000 -0.00000 -0.00000 -0.00000 2.51985 R32 2.79168 -0.00000 -0.00000 0.00000 -0.00000 2.79168 R33 2.04989 0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 -0.00000 -0.00000 2.64455 R38 2.64303 -0.00000 -0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 0.00000 -0.00000 0.00000 0.00000 2.04781 R41 2.64280 -0.00000 -0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 -0.00000 0.00000 0.00000 2.04793 R43 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R44 2.70927 -0.00000 0.00000 -0.00000 -0.00000 2.70927 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 -0.00000 0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 -0.00000 -0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 -0.00000 -0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 0.00000 0.00000 -0.00000 0.00000 1.79616 A5 1.90786 0.00000 0.00000 0.00000 0.00000 1.90786 A6 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28029 -0.00000 -0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A9 1.99789 -0.00000 -0.00000 0.00000 -0.00000 1.99789 A10 2.15941 -0.00000 -0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21201 -0.00000 0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93105 -0.00000 -0.00000 -0.00000 -0.00000 1.93105 A16 1.88965 0.00000 0.00000 -0.00000 -0.00000 1.88965 A17 1.90190 -0.00000 -0.00000 0.00000 -0.00000 1.90190 A18 1.96152 -0.00000 -0.00000 -0.00000 -0.00000 1.96151 A19 1.87388 0.00000 0.00000 0.00000 0.00001 1.87389 A20 1.90506 -0.00000 -0.00000 0.00000 -0.00000 1.90506 A21 1.97114 -0.00000 -0.00000 -0.00000 -0.00000 1.97114 A22 2.00505 -0.00000 -0.00000 -0.00000 -0.00000 2.00505 A23 2.00655 0.00000 -0.00000 -0.00000 -0.00000 2.00654 A24 2.12703 0.00000 0.00000 0.00001 0.00001 2.12704 A25 2.10826 0.00000 0.00000 0.00000 0.00001 2.10826 A26 2.03172 0.00000 0.00000 -0.00000 0.00000 2.03172 A27 2.15130 -0.00000 0.00000 -0.00000 -0.00000 2.15129 A28 1.94692 -0.00000 -0.00000 0.00000 -0.00000 1.94692 A29 2.08076 0.00000 0.00000 0.00000 0.00000 2.08076 A30 2.10293 -0.00000 -0.00000 0.00000 -0.00000 2.10293 A31 2.10027 0.00000 0.00000 0.00000 0.00000 2.10028 A32 2.08293 0.00000 -0.00000 0.00000 -0.00000 2.08293 A33 2.09990 -0.00000 -0.00000 -0.00000 -0.00000 2.09989 A34 2.10750 -0.00000 -0.00000 -0.00000 -0.00000 2.10750 A35 2.07240 0.00000 0.00000 0.00000 0.00001 2.07241 A36 2.08696 -0.00000 -0.00000 -0.00000 -0.00000 2.08696 A37 2.03472 0.00000 -0.00000 -0.00000 -0.00001 2.03471 A38 2.06156 0.00000 0.00000 0.00001 0.00001 2.06157 A39 2.17204 -0.00000 -0.00000 -0.00000 -0.00001 2.17204 A40 2.12814 0.00000 0.00000 0.00001 0.00001 2.12815 A41 2.05348 0.00000 0.00000 0.00000 0.00000 2.05348 A42 2.11354 0.00000 0.00000 0.00000 0.00001 2.11355 A43 2.10865 -0.00000 -0.00000 -0.00001 -0.00001 2.10864 A44 2.18928 0.00000 0.00000 0.00000 0.00001 2.18929 A45 2.02630 -0.00000 -0.00000 -0.00000 -0.00001 2.02630 A46 2.14647 -0.00000 -0.00000 -0.00000 -0.00000 2.14647 A47 1.92984 0.00000 -0.00000 -0.00000 -0.00001 1.92983 A48 1.94078 0.00000 0.00000 0.00000 0.00001 1.94079 A49 1.98896 0.00000 -0.00000 0.00000 0.00000 1.98896 A50 2.19489 0.00000 0.00000 0.00000 0.00000 2.19489 A51 2.09906 -0.00000 -0.00000 -0.00000 -0.00000 2.09905 A52 1.93382 0.00000 0.00000 0.00000 0.00000 1.93382 A53 2.10021 -0.00000 -0.00000 -0.00000 -0.00000 2.10020 A54 2.24914 0.00000 0.00000 0.00000 0.00000 2.24914 A55 1.99344 -0.00000 -0.00000 -0.00000 -0.00000 1.99344 A56 2.07772 -0.00000 0.00000 -0.00000 -0.00000 2.07771 A57 2.21203 0.00000 0.00000 0.00000 0.00000 2.21203 A58 2.12019 0.00000 -0.00000 0.00000 0.00000 2.12019 A59 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07434 -0.00000 -0.00000 -0.00000 -0.00000 2.07433 A61 2.10873 0.00000 0.00000 0.00000 0.00000 2.10874 A62 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A63 2.07288 0.00000 -0.00000 0.00000 0.00000 2.07288 A64 2.09030 0.00000 -0.00000 0.00000 0.00000 2.09030 A65 2.09876 -0.00000 -0.00000 -0.00000 -0.00000 2.09876 A66 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A67 2.09399 -0.00000 0.00000 -0.00000 -0.00000 2.09399 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09528 -0.00000 -0.00000 0.00000 0.00000 2.09528 A70 2.09018 0.00000 -0.00000 0.00000 0.00000 2.09018 A71 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A72 2.09932 -0.00000 0.00000 -0.00000 -0.00000 2.09932 A73 2.10883 0.00000 0.00000 -0.00000 0.00000 2.10883 A74 2.07645 -0.00000 0.00000 -0.00000 0.00000 2.07645 A75 2.09791 -0.00000 -0.00000 0.00000 -0.00000 2.09791 A76 3.14157 -0.00000 -0.00001 -0.00000 -0.00001 3.14155 A77 3.14184 -0.00000 -0.00000 0.00000 -0.00000 3.14184 D1 0.00921 -0.00000 -0.00000 -0.00000 -0.00001 0.00920 D2 3.12518 -0.00000 -0.00000 0.00000 0.00000 3.12518 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1.19140 D58 -2.08020 -0.00000 0.00001 -0.00002 -0.00000 -2.08020 D59 -0.21486 -0.00000 0.00000 -0.00001 -0.00001 -0.21487 D60 -2.56670 -0.00000 0.00000 -0.00001 -0.00000 -2.56671 D61 2.31336 -0.00000 -0.00000 -0.00000 -0.00000 2.31336 D62 -0.03848 -0.00000 -0.00000 0.00000 -0.00000 -0.03848 D63 3.13313 0.00000 0.00000 0.00000 0.00000 3.13313 D64 -0.20400 -0.00000 0.00000 -0.00000 -0.00000 -0.20400 D65 -0.02305 0.00000 0.00000 -0.00000 0.00000 -0.02304 D66 2.92301 -0.00000 0.00001 -0.00001 0.00000 2.92301 D67 -2.84901 -0.00000 0.00001 0.00000 0.00001 -2.84900 D68 0.46867 0.00000 0.00001 0.00001 0.00002 0.46869 D69 0.48419 0.00000 0.00001 0.00001 0.00001 0.48420 D70 -2.48131 0.00000 0.00001 0.00001 0.00003 -2.48129 D71 -0.25701 -0.00000 -0.00001 -0.00001 -0.00002 -0.25702 D72 2.69611 -0.00000 -0.00001 -0.00002 -0.00003 2.69608 D73 2.76699 0.00000 0.00000 0.00001 0.00001 2.76700 D74 -0.24010 0.00000 0.00000 0.00001 0.00001 -0.24009 D75 -0.09116 0.00000 0.00000 0.00003 0.00003 -0.09113 D76 3.02332 0.00000 0.00000 0.00004 0.00004 3.02336 D77 1.24782 0.00000 -0.00000 0.00003 0.00003 1.24785 D78 -1.92088 0.00000 -0.00000 0.00004 0.00004 -1.92085 D79 -2.68776 -0.00000 -0.00000 0.00003 0.00002 -2.68773 D80 0.42672 0.00000 -0.00000 0.00003 0.00003 0.42675 D81 0.00535 -0.00000 -0.00000 -0.00001 -0.00001 0.00534 D82 -3.13557 -0.00000 -0.00000 -0.00000 -0.00001 -3.13558 D83 3.14000 -0.00000 0.00000 -0.00001 -0.00001 3.13999 D84 -0.00093 -0.00000 -0.00000 -0.00001 -0.00001 -0.00093 D85 3.14137 -0.00000 0.00003 -0.00009 -0.00006 3.14131 D86 -0.00024 0.00000 0.00003 -0.00009 -0.00006 -0.00029 D87 -0.00092 -0.00000 0.00003 -0.00009 -0.00006 -0.00098 D88 3.14066 -0.00000 0.00003 -0.00009 -0.00006 3.14060 D89 -3.14150 0.00000 0.00000 -0.00000 0.00000 -3.14150 D90 0.00027 0.00000 0.00000 -0.00001 -0.00001 0.00026 D91 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D92 -3.14132 0.00000 0.00000 -0.00001 -0.00001 -3.14132 D93 -3.14144 -0.00000 -0.00000 0.00000 0.00000 -3.14144 D94 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D95 0.00014 -0.00000 -0.00000 0.00000 0.00000 0.00014 D96 -3.14151 -0.00000 -0.00000 0.00000 -0.00000 -3.14151 D97 -0.00023 -0.00000 -0.00000 0.00000 0.00000 -0.00023 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14119 0.00000 -0.00000 0.00001 0.00001 3.14120 D100 -0.00027 -0.00000 -0.00000 0.00000 0.00000 -0.00026 D101 0.00011 -0.00000 -0.00000 0.00000 0.00000 0.00011 D102 -3.14127 0.00000 -0.00000 0.00000 -0.00000 -3.14127 D103 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14158 D104 0.00019 0.00000 -0.00000 0.00000 0.00000 0.00019 D105 0.00013 0.00000 0.00000 -0.00000 0.00000 0.00013 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14158 D107 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D108 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.761416D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732980 5.276215 7.319059 2 9 0 -1.124210 7.878475 3.771816 3 9 0 3.834174 9.718465 3.960913 4 8 0 3.139121 5.677424 4.877600 5 1 0 3.376304 5.429706 3.957931 6 7 0 5.318615 7.406504 0.969543 7 7 0 4.495084 6.001958 2.519035 8 7 0 4.997055 7.113079 3.110126 9 7 0 2.016967 7.547537 8.471804 10 7 0 -0.448156 9.374179 15.437710 11 6 0 4.708251 6.228149 1.237132 12 6 0 5.478264 7.936405 2.169356 13 6 0 4.934062 7.260069 4.554957 14 6 0 3.530426 6.987298 5.059255 15 6 0 2.380822 8.044523 4.920496 16 6 0 1.044593 7.520297 4.566452 17 6 0 0.090870 8.347872 4.105468 18 6 0 0.283492 9.778401 4.193827 19 6 0 1.558967 10.217552 4.182608 20 6 0 2.589623 9.395883 4.384315 21 6 0 3.039591 7.615147 6.291356 22 6 0 2.290482 6.927907 7.363238 23 6 0 1.089997 5.482133 8.895542 24 6 0 1.333197 6.743667 9.357340 25 6 0 0.942603 7.293537 10.668627 26 6 0 0.246726 6.522397 11.606456 27 6 0 -0.113095 7.052085 12.832627 28 6 0 0.221091 8.374174 13.142836 29 6 0 0.915989 9.154800 12.215129 30 6 0 1.270682 8.614354 10.991065 31 6 0 -0.149294 8.927525 14.412506 32 1 0 4.413395 5.519000 0.476974 33 1 0 5.925098 8.892294 2.399087 34 1 0 0.837676 6.466713 4.694705 35 1 0 -0.579295 10.398639 4.430633 36 1 0 3.646654 8.420301 6.691227 37 1 0 0.580402 4.667291 9.387212 38 1 0 -0.020093 5.496121 11.383145 39 1 0 -0.651966 6.446606 13.551969 40 1 0 1.174825 10.179396 12.455833 41 1 0 1.808889 9.212655 10.267039 42 1 0 5.278744 8.256681 4.810836 43 1 0 5.595400 6.522582 5.016216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245781 0.000000 3 F 5.951953 5.292154 0.000000 4 O 2.845862 4.923756 4.201598 0.000000 5 H 3.744497 5.126962 4.313133 0.981535 0.000000 6 N 7.596793 7.041696 4.061653 4.797167 4.075631 7 N 5.585351 6.055348 4.040822 2.739851 1.910383 8 N 5.634126 6.204317 2.977275 2.938875 2.485831 9 N 2.562884 5.662720 5.325721 4.204147 5.167984 10 N 9.352174 11.780801 12.254541 11.749489 12.726771 11 C 6.837270 6.570069 4.512793 4.002308 3.132785 12 C 6.900957 6.794402 3.014705 4.231922 3.728375 13 C 4.671494 6.139902 2.757962 2.414678 2.476546 14 C 3.356386 4.910940 2.959374 1.379089 1.913834 15 C 3.719722 3.692193 2.415598 2.485963 2.958849 16 C 3.617544 2.337402 3.602830 2.807140 3.190257 17 C 4.739068 1.344647 3.988953 4.125448 4.396765 18 C 5.669019 2.401966 3.558818 5.043826 5.341563 19 C 5.855289 3.583221 2.339830 4.857228 5.126078 20 C 5.130129 4.058354 1.353601 3.791070 4.065862 21 C 2.869496 4.873875 3.238252 2.400704 3.214716 22 C 1.743802 5.045990 4.663262 2.909002 3.875530 23 C 1.714972 6.074351 7.058866 4.514523 5.441503 24 C 2.543192 6.206828 6.650243 4.946343 5.920675 25 C 3.989221 7.223563 7.696421 6.400977 7.377683 26 C 4.705708 8.068457 9.029893 7.372749 8.335956 27 C 6.079567 9.154429 10.069649 8.703394 9.673068 28 C 6.767535 9.480062 9.958373 9.170686 10.148288 29 C 6.299396 8.779576 8.773005 8.418658 9.386735 30 C 4.984026 7.641635 7.563967 7.034990 8.002537 31 C 8.197073 10.736632 11.212913 10.596758 11.574227 32 H 7.352394 6.862083 5.487152 4.584144 3.633262 33 H 7.406484 7.252928 2.737485 4.923421 4.573386 34 H 3.017629 2.587237 4.482337 2.439893 2.839516 35 H 6.318927 2.661240 4.490210 6.026298 6.368713 36 H 3.733845 5.619402 3.029028 3.327192 4.060500 37 H 2.444684 6.689550 8.096055 5.282425 6.154302 38 H 4.431526 8.051523 9.368730 7.234337 8.165399 39 H 6.775466 9.895689 11.082368 9.497824 10.454980 40 H 7.123143 9.273185 8.913376 9.030827 9.981003 41 H 4.918527 7.250589 6.642654 6.581294 7.521459 42 H 5.267523 6.497724 2.223952 3.351866 3.512622 43 H 4.666348 6.967075 3.798586 2.601309 2.690490 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197846 6.630636 6.149574 0.000000 10 N 15.698894 14.237263 13.665000 7.611656 0.000000 11 C 1.353761 1.319045 2.091558 7.830981 15.431865 12 C 1.321300 2.197955 1.339581 7.200878 14.602701 13 C 3.608950 2.433212 1.453655 4.892214 12.323638 14 C 4.483202 2.890359 2.442525 3.774906 11.368318 15 C 4.964648 3.795944 3.315073 3.604326 10.971914 16 C 5.587304 4.289890 4.231863 4.024677 11.128767 17 C 6.168429 5.236143 5.156169 4.838933 11.391382 18 C 6.432291 5.899488 5.522321 5.126673 11.274911 19 C 5.688650 5.399953 4.754831 5.073060 11.463732 20 C 4.802676 4.316107 3.553939 4.522375 11.463251 21 C 5.793028 4.353302 3.768815 2.409291 9.945570 22 C 7.090696 5.402217 5.044679 1.299104 8.870259 23 C 9.187267 7.247391 7.169110 2.303199 7.766203 24 C 9.310104 7.570341 7.251759 1.377652 6.860300 25 C 10.641169 8.983548 8.579166 2.458619 5.385856 26 C 11.817344 10.044929 9.752033 3.743088 4.826390 27 C 13.052274 11.344966 10.983824 4.878465 3.505831 28 C 13.232921 11.694424 11.182820 5.072183 2.591206 29 C 12.202576 10.805766 10.184538 4.219945 3.506287 30 C 10.875457 9.433804 8.845840 2.835792 4.827463 31 C 14.591943 13.099002 12.550734 6.472171 1.157524 32 H 2.150516 2.099985 3.132928 8.589245 16.196318 33 H 2.149183 3.226976 2.128954 7.345729 14.520891 34 H 5.902445 4.280907 4.497679 4.101875 11.203521 35 H 7.464406 6.980998 6.605628 5.585734 11.055427 36 H 6.046562 4.896469 4.044342 2.566719 9.704551 37 H 10.040473 8.017351 8.055465 3.346268 7.734420 38 H 11.857254 9.960680 9.809647 4.102906 5.626906 39 H 13.960182 12.182588 11.890657 5.843230 3.488301 40 H 12.521772 11.278965 10.552440 4.848544 3.489131 41 H 10.100683 8.806576 8.111352 2.457394 5.644128 42 H 3.934453 3.309116 2.068717 4.954266 12.123392 43 H 4.151324 2.778067 2.083239 5.079055 12.379972 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070897 3.611979 1.516217 0.000000 15 C 4.720521 4.144226 2.695927 1.567982 0.000000 16 C 5.116288 5.057336 3.898181 2.589653 1.478400 17 C 5.834448 5.739499 4.984162 3.819871 2.449525 18 C 6.397252 5.871719 5.300964 4.368273 2.816589 19 C 5.874450 4.961623 4.502957 3.884547 2.437618 20 C 4.942457 3.921781 3.176037 2.672440 1.468762 21 C 5.500306 4.800127 2.594259 1.467374 1.580379 22 C 6.623024 6.177008 3.871083 2.617121 2.687374 23 C 8.502914 8.397733 6.064534 4.789396 4.902353 24 C 8.808776 8.382799 6.024598 4.833291 4.740815 25 C 10.211183 9.655211 7.301357 6.185116 5.972726 26 C 11.292239 10.882429 8.499347 7.339254 7.181454 27 C 12.584902 12.072724 9.697261 8.585147 8.355020 28 C 12.902938 12.175663 9.859259 8.844173 8.507642 29 C 11.977603 11.100288 8.855120 7.920851 7.522640 30 C 10.613673 9.797240 7.528474 6.552871 6.197493 31 C 14.299401 13.510975 11.215712 10.236607 9.863033 32 H 1.080589 3.137189 4.464567 4.892119 5.500410 33 H 3.150956 1.079889 2.879946 4.054622 4.431491 34 H 5.195486 5.483834 4.174843 2.766731 2.218505 35 H 7.453159 6.918814 6.345328 5.377938 3.813675 36 H 5.973247 4.902680 2.750856 2.174935 2.208852 37 H 9.268183 9.315235 7.001966 5.728550 5.882070 38 H 11.217606 11.003674 8.618545 7.404146 7.350141 39 H 13.432605 13.013958 10.621283 9.482138 9.287274 40 H 12.407929 11.373751 9.223783 8.393314 7.924229 41 H 9.942475 8.981403 6.797586 5.919200 5.502469 42 H 4.148707 2.668296 1.085134 2.174779 2.907746 43 H 3.892968 3.180760 1.092710 2.117058 3.557946 16 17 18 19 20 16 C 0.000000 17 C 1.344238 0.000000 18 C 2.411880 1.446141 0.000000 19 C 2.772563 2.378437 1.349005 0.000000 20 C 2.436824 2.723940 2.345388 1.333446 0.000000 21 C 2.638997 3.742987 4.083550 3.662182 2.647697 22 C 3.118521 4.179433 4.711528 4.633927 3.879996 23 C 4.785101 5.670584 6.419852 6.697453 6.157718 24 C 4.862001 5.630187 6.080572 6.236722 5.774412 25 C 6.107238 6.701651 6.966492 7.141303 6.828258 26 C 7.155002 7.721494 8.096295 8.395812 8.118214 27 C 8.359971 8.825190 9.067467 9.361560 9.174532 28 C 8.658038 9.038344 9.058726 9.245195 9.130472 29 C 7.822430 8.191371 8.070330 8.127992 8.011293 30 C 6.521022 6.991024 6.966491 7.000602 6.782296 31 C 10.017507 10.326118 10.263172 10.451466 10.406039 32 H 5.663730 6.312900 7.000971 6.629923 5.798593 33 H 5.513544 6.102979 5.986151 4.899016 3.914093 34 H 1.081342 2.108004 3.394890 3.853738 3.427199 35 H 3.307615 2.181856 1.088657 2.160202 3.324110 36 H 3.477844 4.397158 4.403669 3.725818 2.718624 37 H 5.620929 6.456248 7.292658 7.671433 7.171159 38 H 7.190143 7.817249 8.373553 8.754032 8.426291 39 H 9.207097 9.664523 9.977513 10.338916 10.161300 40 H 8.326471 8.617311 8.319617 8.282226 8.231947 41 H 5.995409 6.454797 6.287354 6.171919 5.937134 42 H 4.304650 5.236401 5.258220 4.251638 2.951452 43 H 4.680552 5.870349 6.284350 5.535386 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102825 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447338 6.306966 5.211372 4.269112 2.794650 29 C 6.478527 5.512634 4.953627 3.762258 2.420058 30 C 5.120031 4.128586 3.772886 2.484439 1.398628 31 C 8.822948 7.722899 6.621440 5.702782 4.228332 32 H 6.331525 7.342507 9.050891 9.478836 10.911698 33 H 5.010690 6.458486 8.786998 8.609264 9.786039 34 H 2.952392 3.073176 4.322047 4.697063 6.031781 35 H 4.930158 5.374176 6.847918 6.425643 7.132349 36 H 1.084756 2.125568 4.475302 3.907856 4.939756 37 H 4.931712 3.482991 1.079533 2.208829 2.944551 38 H 6.307000 4.852672 2.724090 2.737088 2.160561 39 H 8.228583 6.869501 5.064282 4.650165 3.402000 40 H 6.932064 6.144217 5.894671 4.629253 3.402384 41 H 4.457883 3.726133 4.039134 2.673900 2.143534 42 H 2.759948 4.148506 6.475225 6.207032 7.351427 43 H 3.058078 4.073731 6.035757 6.087743 7.361565 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433683 2.452539 3.717616 32 H 11.926160 13.247702 13.643734 12.776352 11.401928 33 H 11.074112 12.194461 12.175068 11.023373 9.775629 34 H 6.937191 8.214158 8.682712 7.986784 6.666633 35 H 8.197560 9.055952 8.980064 8.023801 7.045946 36 H 6.270647 7.329701 7.304783 6.205603 4.916452 37 H 2.911666 4.247242 5.289120 5.314835 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867357 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631882 9.740231 9.747609 8.640822 7.374803 43 H 8.487613 9.693481 9.917335 8.980524 7.666649 31 32 33 34 35 31 C 0.000000 32 H 15.054409 0.000000 33 H 13.461861 4.166399 0.000000 34 H 10.073002 5.610096 6.085652 0.000000 35 H 10.098855 8.023045 6.978781 4.187790 0.000000 36 H 8.618854 6.900898 4.882269 3.961434 5.184858 37 H 6.628396 9.737021 9.759626 5.032269 7.665567 38 H 4.579111 11.772889 11.295689 6.812712 8.525539 39 H 2.673605 14.052538 13.176719 8.981679 9.940956 40 H 2.673769 13.255214 11.196422 8.610040 8.217594 41 H 4.593547 10.782946 8.885408 6.287635 6.416667 42 H 11.050145 5.198662 2.576492 4.789629 6.248932 43 H 11.272778 4.796773 3.545927 4.768902 7.313931 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634000 2.243057 0.000000 39 H 8.333269 4.693601 2.450812 0.000000 40 H 6.514218 6.336645 4.950915 4.297953 0.000000 41 H 4.097760 4.789948 4.289929 4.949505 2.475367 42 H 2.495268 7.476720 8.882208 10.717140 8.887348 43 H 3.194466 6.906367 8.551326 10.578017 9.394768 41 42 43 41 H 0.000000 42 H 6.536355 0.000000 43 H 7.010371 1.774698 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): 0.3202117 0.0637648 0.0616382 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 2859.4096078341 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000094 -0.000060 0.000041 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2670. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2024 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2670. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1162 218. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 A.U. after 4 cycles NFock= 4 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 -0.000000960 0.000000056 -0.000000524 2 9 0.000000742 0.000001988 -0.000000423 3 9 0.000001450 -0.000000088 0.000000661 4 8 -0.000000379 0.000000081 -0.000000185 5 1 -0.000000387 0.000000036 -0.000000303 6 7 0.000000853 -0.000000077 0.000000622 7 7 -0.000000074 -0.000000182 0.000000155 8 7 0.000000406 -0.000000447 0.000000394 9 7 -0.000000234 -0.000000255 0.000000005 10 7 -0.000000604 -0.000000451 0.000000013 11 6 0.000000497 0.000000172 0.000000184 12 6 0.000000933 -0.000000436 0.000000325 13 6 0.000000292 -0.000000699 0.000000325 14 6 0.000000064 -0.000000421 0.000000108 15 6 0.000000415 0.000000520 0.000000157 16 6 0.000000364 0.000000859 -0.000000178 17 6 0.000000669 0.000001341 -0.000000200 18 6 0.000001334 0.000001145 0.000000165 19 6 0.000001491 0.000000985 0.000000353 20 6 0.000000976 0.000000048 0.000000459 21 6 0.000000117 -0.000000206 -0.000000006 22 6 -0.000000375 -0.000000171 -0.000000034 23 6 -0.000001176 0.000000048 -0.000000595 24 6 -0.000000731 -0.000000117 -0.000000282 25 6 -0.000000732 -0.000000250 -0.000000246 26 6 -0.000001208 -0.000000101 -0.000000493 27 6 -0.000001178 -0.000000345 -0.000000529 28 6 -0.000000595 -0.000000307 -0.000000222 29 6 -0.000000172 -0.000000524 -0.000000009 30 6 -0.000000224 -0.000000356 0.000000093 31 6 -0.000000787 -0.000000647 -0.000000100 32 1 0.000000185 0.000000322 -0.000000003 33 1 0.000001248 -0.000000667 0.000000852 34 1 -0.000000105 0.000000991 -0.000000374 35 1 0.000001514 0.000001578 0.000000006 36 1 0.000000366 -0.000000545 0.000000424 37 1 -0.000001593 0.000000197 -0.000000816 38 1 -0.000001536 0.000000044 -0.000000729 39 1 -0.000001516 -0.000000126 -0.000000634 40 1 0.000000132 -0.000000639 0.000000347 41 1 0.000000081 -0.000000507 0.000000252 42 1 0.000000592 -0.000000833 0.000000613 43 1 -0.000000152 -0.000001015 0.000000374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001988 RMS 0.000000655 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 0.000000044 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 160 208 210 211 224 225 226 227 DE= -1.69D-10 DEPred=-1.76D-10 R= 9.58D-01 Trust test= 9.58D-01 RLast= 1.74D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00048 0.00198 0.00293 0.00343 0.00666 Eigenvalues --- 0.01004 0.01341 0.01487 0.01659 0.01836 Eigenvalues --- 0.01897 0.01931 0.01981 0.02001 0.02039 Eigenvalues --- 0.02120 0.02161 0.02169 0.02186 0.02204 Eigenvalues --- 0.02225 0.02233 0.02305 0.02320 0.02438 Eigenvalues --- 0.02460 0.02543 0.02582 0.02726 0.02819 Eigenvalues --- 0.03124 0.03311 0.03518 0.03932 0.05475 Eigenvalues --- 0.05595 0.05893 0.06409 0.06762 0.07127 Eigenvalues --- 0.07280 0.07842 0.09110 0.10000 0.12929 Eigenvalues --- 0.13026 0.13652 0.15245 0.15702 0.15835 Eigenvalues --- 0.15903 0.15928 0.16001 0.16012 0.16073 Eigenvalues --- 0.16365 0.17403 0.19585 0.20311 0.21046 Eigenvalues --- 0.21885 0.22089 0.22614 0.22758 0.23724 Eigenvalues --- 0.23988 0.24251 0.24311 0.24474 0.24980 Eigenvalues --- 0.25138 0.25630 0.25963 0.26146 0.28208 Eigenvalues --- 0.28702 0.29607 0.30360 0.31612 0.31862 Eigenvalues --- 0.32834 0.33543 0.34416 0.34890 0.34929 Eigenvalues --- 0.35098 0.35302 0.35351 0.35418 0.35475 Eigenvalues --- 0.35482 0.35572 0.35636 0.35779 0.35918 Eigenvalues --- 0.35993 0.36107 0.36358 0.40090 0.41522 Eigenvalues --- 0.42526 0.42851 0.43578 0.46126 0.46572 Eigenvalues --- 0.46883 0.47212 0.48022 0.48635 0.49193 Eigenvalues --- 0.50546 0.50990 0.51519 0.52376 0.53770 Eigenvalues --- 0.54879 0.55759 0.56861 0.60098 0.61064 Eigenvalues --- 0.64693 0.66798 1.33902 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-2.67956461D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.84900623D-04 Quartic linear search produced a step of -0.08019. Iteration 1 RMS(Cart)= 0.00007196 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.24083 0.00000 -0.00000 0.00000 0.00000 3.24083 R3 2.54102 -0.00000 -0.00000 -0.00000 -0.00000 2.54101 R4 2.55794 0.00000 0.00000 0.00000 0.00000 2.55794 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60610 -0.00000 -0.00000 -0.00000 -0.00000 2.60610 R7 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R8 2.49690 -0.00000 -0.00000 -0.00000 -0.00000 2.49689 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53144 0.00000 0.00000 -0.00000 0.00000 2.53144 R12 2.74701 -0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 0.00000 -0.00000 -0.00000 -0.00000 2.45495 R14 2.60338 -0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 0.00000 -0.00000 0.00000 2.86524 R19 2.05061 0.00000 -0.00000 -0.00000 -0.00000 2.05061 R20 2.06492 -0.00000 -0.00000 0.00000 0.00000 2.06492 R21 2.96306 0.00000 0.00000 0.00001 0.00001 2.96306 R22 2.77293 0.00000 -0.00000 -0.00000 -0.00000 2.77293 R23 2.79377 -0.00000 -0.00000 -0.00000 -0.00000 2.79377 R24 2.77556 -0.00000 -0.00000 0.00000 -0.00000 2.77556 R25 2.98648 0.00000 0.00000 -0.00000 -0.00000 2.98648 R26 2.54024 -0.00000 0.00000 0.00000 0.00000 2.54024 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73281 -0.00000 0.00000 -0.00000 -0.00000 2.73281 R29 2.54925 0.00000 0.00000 0.00000 0.00000 2.54925 R30 2.05726 -0.00000 0.00000 0.00000 0.00000 2.05726 R31 2.51985 0.00000 0.00000 0.00000 0.00000 2.51985 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.04989 0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 0.00000 -0.00000 0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 -0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 -0.00000 0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 0.00000 0.00000 2.04781 R41 2.64280 0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 0.00000 -0.00000 0.00000 0.00000 2.04793 R43 2.64082 0.00000 0.00000 -0.00000 -0.00000 2.64082 R44 2.70927 0.00000 0.00000 -0.00000 -0.00000 2.70927 R45 2.61590 -0.00000 -0.00000 0.00000 -0.00000 2.61590 R46 2.04818 0.00000 0.00000 -0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 0.00000 0.00000 2.04566 A1 1.55364 -0.00000 0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 0.00000 -0.00000 0.00000 -0.00000 1.86980 A3 1.79678 -0.00000 0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 -0.00000 -0.00000 -0.00000 1.79616 A5 1.90786 0.00000 -0.00000 0.00000 0.00000 1.90786 A6 2.09492 -0.00000 -0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 -0.00000 -0.00000 0.00000 0.00000 1.95486 A9 1.99789 0.00000 0.00000 0.00000 0.00000 1.99789 A10 2.15941 -0.00000 0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 -0.00000 -0.00000 0.00000 -0.00000 2.12589 A12 1.92604 -0.00000 -0.00000 0.00000 0.00000 1.92604 A13 2.21201 0.00000 0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 -0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93105 -0.00000 0.00000 -0.00000 -0.00000 1.93105 A16 1.88965 -0.00000 0.00000 0.00000 0.00000 1.88965 A17 1.90190 0.00000 0.00000 0.00000 0.00000 1.90190 A18 1.96151 0.00000 0.00000 0.00000 0.00000 1.96151 A19 1.87389 -0.00000 -0.00000 -0.00000 -0.00000 1.87389 A20 1.90506 0.00000 0.00000 0.00000 0.00000 1.90506 A21 1.97114 -0.00000 0.00000 -0.00000 -0.00000 1.97114 A22 2.00505 0.00000 0.00000 -0.00000 0.00000 2.00505 A23 2.00654 0.00000 0.00000 0.00000 0.00000 2.00655 A24 2.12704 -0.00000 -0.00000 0.00000 0.00000 2.12704 A25 2.10826 0.00000 -0.00000 0.00000 0.00000 2.10826 A26 2.03172 0.00000 -0.00000 -0.00000 -0.00000 2.03172 A27 2.15129 -0.00000 0.00000 -0.00000 -0.00000 2.15129 A28 1.94692 0.00000 0.00000 0.00000 0.00000 1.94692 A29 2.08076 -0.00000 -0.00000 0.00000 0.00000 2.08076 A30 2.10293 0.00000 0.00000 0.00000 0.00000 2.10294 A31 2.10028 -0.00000 -0.00000 0.00000 0.00000 2.10028 A32 2.08293 0.00000 0.00000 0.00000 0.00000 2.08293 A33 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A34 2.10750 0.00000 0.00000 -0.00000 -0.00000 2.10750 A35 2.07241 -0.00000 -0.00000 0.00000 -0.00000 2.07241 A36 2.08696 0.00000 0.00000 0.00000 0.00000 2.08696 A37 2.03471 0.00000 0.00000 0.00000 0.00000 2.03471 A38 2.06157 -0.00000 -0.00000 -0.00000 -0.00000 2.06157 A39 2.17204 -0.00000 0.00000 -0.00000 -0.00000 2.17204 A40 2.12815 -0.00000 -0.00000 -0.00000 -0.00000 2.12815 A41 2.05348 -0.00000 -0.00000 -0.00000 -0.00000 2.05348 A42 2.11355 -0.00000 -0.00000 -0.00000 -0.00000 2.11354 A43 2.10864 0.00000 0.00000 0.00000 0.00000 2.10865 A44 2.18929 -0.00000 -0.00000 0.00000 0.00000 2.18929 A45 2.02630 -0.00000 0.00000 -0.00000 -0.00000 2.02630 A46 2.14647 0.00000 0.00000 -0.00000 -0.00000 2.14646 A47 1.92983 -0.00000 0.00000 -0.00000 -0.00000 1.92983 A48 1.94079 -0.00000 -0.00000 0.00000 0.00000 1.94079 A49 1.98896 0.00000 -0.00000 0.00000 0.00000 1.98896 A50 2.19489 -0.00000 -0.00000 -0.00000 -0.00000 2.19489 A51 2.09905 0.00000 0.00000 0.00000 0.00000 2.09905 A52 1.93382 0.00000 -0.00000 0.00000 0.00000 1.93382 A53 2.10020 0.00000 0.00000 -0.00000 0.00000 2.10020 A54 2.24914 -0.00000 -0.00000 -0.00000 -0.00000 2.24914 A55 1.99344 -0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 0.00000 0.00000 -0.00000 -0.00000 2.07771 A57 2.21203 0.00000 -0.00000 0.00000 0.00000 2.21203 A58 2.12019 0.00000 -0.00000 0.00000 0.00000 2.12019 A59 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 0.00000 0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 0.00000 -0.00000 0.00000 0.00000 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-0.00000 -0.00000 0.00002 0.00002 3.02338 D77 1.24785 0.00000 -0.00000 0.00002 0.00002 1.24787 D78 -1.92085 0.00000 -0.00000 0.00002 0.00002 -1.92083 D79 -2.68773 0.00000 -0.00000 0.00002 0.00002 -2.68772 D80 0.42675 0.00000 -0.00000 0.00002 0.00002 0.42677 D81 0.00534 0.00000 0.00000 0.00000 0.00000 0.00534 D82 -3.13558 0.00000 0.00000 -0.00000 -0.00000 -3.13558 D83 3.13999 0.00000 0.00000 0.00001 0.00001 3.14000 D84 -0.00093 0.00000 0.00000 0.00001 0.00001 -0.00093 D85 3.14131 0.00000 0.00000 0.00010 0.00011 3.14142 D86 -0.00029 0.00000 0.00000 0.00010 0.00011 -0.00019 D87 -0.00098 0.00000 0.00000 0.00011 0.00011 -0.00087 D88 3.14060 0.00000 0.00000 0.00011 0.00011 3.14071 D89 -3.14150 -0.00000 -0.00000 0.00001 0.00001 -3.14149 D90 0.00026 0.00000 0.00000 0.00001 0.00001 0.00027 D91 0.00011 -0.00000 0.00000 0.00001 0.00001 0.00011 D92 -3.14132 0.00000 0.00000 0.00001 0.00001 -3.14131 D93 -3.14144 0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D94 0.00009 0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000407 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-2.430073D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732979 5.276205 7.319061 2 9 0 -1.124193 7.878539 3.771824 3 9 0 3.834225 9.718455 3.960954 4 8 0 3.139097 5.677417 4.877588 5 1 0 3.376267 5.429706 3.957914 6 7 0 5.318599 7.406507 0.969538 7 7 0 4.495044 6.001959 2.519017 8 7 0 4.997044 7.113061 3.110119 9 7 0 2.016975 7.547525 8.471808 10 7 0 -0.448195 9.374195 15.437690 11 6 0 4.708210 6.228162 1.237115 12 6 0 5.478267 7.936388 2.169357 13 6 0 4.934064 7.260032 4.554953 14 6 0 3.530426 6.987282 5.059255 15 6 0 2.380838 8.044531 4.920514 16 6 0 1.044601 7.520327 4.566469 17 6 0 0.090894 8.347917 4.105477 18 6 0 0.283540 9.778443 4.193829 19 6 0 1.559022 10.217576 4.182619 20 6 0 2.589662 9.395888 4.384338 21 6 0 3.039607 7.615128 6.291364 22 6 0 2.290490 6.927894 7.363243 23 6 0 1.089993 5.482125 8.895543 24 6 0 1.333199 6.743657 9.357342 25 6 0 0.942600 7.293530 10.668627 26 6 0 0.246832 6.522352 11.606505 27 6 0 -0.113000 7.052046 12.832671 28 6 0 0.221069 8.374177 13.142826 29 6 0 0.915862 9.154839 12.215072 30 6 0 1.270567 8.614388 10.991013 31 6 0 -0.149327 8.927534 14.412491 32 1 0 4.413333 5.519030 0.476950 33 1 0 5.925125 8.892264 2.399098 34 1 0 0.837664 6.466749 4.694730 35 1 0 -0.579239 10.398696 4.430624 36 1 0 3.646688 8.420268 6.691239 37 1 0 0.580384 4.667289 9.387207 38 1 0 -0.019887 5.496040 11.383241 39 1 0 -0.651787 6.446537 13.552051 40 1 0 1.174610 10.179467 12.455735 41 1 0 1.808693 9.212717 10.266951 42 1 0 5.278768 8.256633 4.810843 43 1 0 5.595390 6.522524 5.016197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245805 0.000000 3 F 5.951950 5.292160 0.000000 4 O 2.845862 4.923748 4.201595 0.000000 5 H 3.744498 5.126944 4.313132 0.981535 0.000000 6 N 7.596795 7.041675 4.061655 4.797169 4.075633 7 N 5.585351 6.055320 4.040818 2.739850 1.910382 8 N 5.634125 6.204301 2.977272 2.938875 2.485832 9 N 2.562884 5.662716 5.325705 4.204150 5.167985 10 N 9.352175 11.780763 12.254513 11.749493 12.726773 11 C 6.837272 6.570039 4.512792 4.002309 3.132786 12 C 6.900958 6.794389 3.014707 4.231924 3.728378 13 C 4.671489 6.139895 2.757957 2.414677 2.476546 14 C 3.356385 4.910936 2.959369 1.379088 1.913834 15 C 3.719729 3.692192 2.415597 2.485966 2.958849 16 C 3.617556 2.337401 3.602834 2.807138 3.190251 17 C 4.739091 1.344647 3.988958 4.125442 4.396750 18 C 5.669047 2.401964 3.558819 5.043822 5.341547 19 C 5.855312 3.583223 2.339830 4.857227 5.126068 20 C 5.130137 4.058355 1.353602 3.791069 4.065857 21 C 2.869496 4.873879 3.238241 2.400705 3.214716 22 C 1.743802 5.045996 4.663252 2.909004 3.875531 23 C 1.714972 6.074365 7.058857 4.514524 5.441505 24 C 2.543193 6.206830 6.650230 4.946345 5.920677 25 C 3.989221 7.223555 7.696403 6.400980 7.377685 26 C 4.705708 8.068530 9.029890 7.372749 8.335957 27 C 6.079567 9.154482 10.069641 8.703395 9.673070 28 C 6.767536 9.480035 9.958350 9.170690 10.148290 29 C 6.299397 8.779476 8.772967 8.418664 9.386738 30 C 4.984027 7.641533 7.563929 7.034996 8.002540 31 C 8.197074 10.736598 11.212888 10.596762 11.574230 32 H 7.352398 6.862046 5.487151 4.584145 3.633263 33 H 7.406484 7.252923 2.737489 4.923423 4.573389 34 H 3.017632 2.587236 4.482343 2.439893 2.839518 35 H 6.318967 2.661236 4.490209 6.026298 6.368700 36 H 3.733842 5.619408 3.029012 3.327192 4.060500 37 H 2.444684 6.689561 8.096047 5.282427 6.154304 38 H 4.431526 8.051674 9.368741 7.234335 8.165399 39 H 6.775467 9.895789 11.082368 9.497824 10.454981 40 H 7.123143 9.273029 8.913326 9.030834 9.981006 41 H 4.918528 7.250415 6.642601 6.581303 7.521463 42 H 5.267517 6.497724 2.223947 3.351865 3.512623 43 H 4.666338 6.967067 3.798580 2.601305 2.690488 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197845 6.630635 6.149576 0.000000 10 N 15.698889 14.237264 13.665005 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830979 15.431861 12 C 1.321300 2.197955 1.339581 7.200878 14.602702 13 C 3.608950 2.433212 1.453655 4.892220 12.323651 14 C 4.483202 2.890357 2.442524 3.774907 11.368319 15 C 4.964647 3.795939 3.315072 3.604317 10.971893 16 C 5.587300 4.289879 4.231859 4.024664 11.128733 17 C 6.168408 5.236116 5.156153 4.838932 11.391353 18 C 6.432259 5.899457 5.522301 5.126684 11.274895 19 C 5.688621 5.399928 4.754815 5.073070 11.463718 20 C 4.802665 4.316093 3.553931 4.522370 11.463230 21 C 5.793026 4.353299 3.768813 2.409291 9.945570 22 C 7.090696 5.402216 5.044679 1.299103 8.870258 23 C 9.187268 7.247391 7.169110 2.303199 7.766204 24 C 9.310104 7.570342 7.251760 1.377652 6.860300 25 C 10.641167 8.983549 8.579168 2.458619 5.385856 26 C 11.817344 10.044927 9.752027 3.743088 4.826390 27 C 13.052273 11.344964 10.983820 4.878465 3.505832 28 C 13.232918 11.694426 11.182825 5.072183 2.591206 29 C 12.202572 10.805770 10.184550 4.219944 3.506286 30 C 10.875454 9.433809 8.845853 2.835792 4.827462 31 C 14.591940 13.099003 12.550739 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589242 16.196311 33 H 2.149183 3.226976 2.128954 7.345731 14.520893 34 H 5.902455 4.280909 4.497684 4.101850 11.203476 35 H 7.464369 6.980966 6.605609 5.585756 11.055419 36 H 6.046558 4.896465 4.044339 2.566724 9.704558 37 H 10.040475 8.017352 8.055465 3.346268 7.734422 38 H 11.857256 9.960674 9.809633 4.102906 5.626907 39 H 13.960182 12.182584 11.890648 5.843230 3.488303 40 H 12.521767 11.278972 10.552459 4.848543 3.489128 41 H 10.100679 8.806584 8.111374 2.457394 5.644126 42 H 3.934454 3.309116 2.068717 4.954270 12.123404 43 H 4.151323 2.778067 2.083239 5.079067 12.380002 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481926 2.538638 0.000000 14 C 4.070896 3.611981 1.516217 0.000000 15 C 4.720517 4.144228 2.695930 1.567985 0.000000 16 C 5.116279 5.057336 3.898180 2.589652 1.478399 17 C 5.834420 5.739487 4.984157 3.819869 2.449524 18 C 6.397214 5.871698 5.300960 4.368273 2.816590 19 C 5.874418 4.961605 4.502955 3.884549 2.437621 20 C 4.942443 3.921775 3.176037 2.672440 1.468761 21 C 5.500303 4.800126 2.594260 1.467373 1.580378 22 C 6.623023 6.177009 3.871084 2.617122 2.687372 23 C 8.502916 8.397734 6.064533 4.789395 4.902352 24 C 8.808775 8.382800 6.024601 4.833292 4.740809 25 C 10.211182 9.655212 7.301364 6.185117 5.972716 26 C 11.292240 10.882425 8.499336 7.339252 7.181468 27 C 12.584902 12.072721 9.697254 8.585146 8.355027 28 C 12.902936 12.175665 9.859270 8.844175 8.507625 29 C 11.977598 11.100295 8.855149 7.920855 7.522600 30 C 10.613669 9.797246 7.528503 6.552876 6.197451 31 C 14.299398 13.510977 11.215725 10.236609 9.863015 32 H 1.080589 3.137188 4.464567 4.892117 5.500405 33 H 3.150956 1.079889 2.879946 4.054624 4.431496 34 H 5.195493 5.483844 4.174845 2.766731 2.218504 35 H 7.453117 6.918791 6.345327 5.377943 3.813678 36 H 5.973242 4.902677 2.750856 2.174934 2.208851 37 H 9.268186 9.315236 7.001966 5.728549 5.882070 38 H 11.217610 11.003666 8.618516 7.404141 7.350179 39 H 13.432606 13.013952 10.621266 9.482135 9.287294 40 H 12.407923 11.373761 9.223825 8.393320 7.924171 41 H 9.942469 8.981415 6.797635 5.919207 5.502399 42 H 4.148706 2.668297 1.085134 2.174779 2.907751 43 H 3.892968 3.180759 1.092710 2.117057 3.557949 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446140 0.000000 19 C 2.772566 2.378439 1.349006 0.000000 20 C 2.436825 2.723940 2.345387 1.333447 0.000000 21 C 2.638995 3.742992 4.083563 3.662195 2.647698 22 C 3.118519 4.179441 4.711545 4.633942 3.879997 23 C 4.785102 5.670599 6.419877 6.697472 6.157721 24 C 4.861992 5.630192 6.080590 6.236735 5.774410 25 C 6.107222 6.701647 6.966502 7.141311 6.828251 26 C 7.155033 7.721556 8.096372 8.395868 8.118237 27 C 8.359989 8.825235 9.067528 9.361604 9.174547 28 C 8.658011 9.038325 9.058720 9.245191 9.130457 29 C 7.822360 8.191289 8.070257 8.127937 8.011249 30 C 6.520950 6.990940 6.966415 7.000546 6.782250 31 C 10.017476 10.326093 10.263160 10.451457 10.406021 32 H 5.663719 6.312867 7.000927 6.629887 5.798576 33 H 5.513548 6.102974 5.986138 4.899005 3.914093 34 H 1.081343 2.108004 3.394889 3.853741 3.427200 35 H 3.307615 2.181855 1.088657 2.160202 3.324109 36 H 3.477843 4.397166 4.403686 3.725833 2.718626 37 H 5.620928 6.456260 7.292680 7.671450 7.171161 38 H 7.190219 7.817373 8.373689 8.754131 8.426340 39 H 9.207141 9.664605 9.977612 10.338988 10.161331 40 H 8.326370 8.617182 8.319489 8.282130 8.231878 41 H 5.995291 6.454648 6.287205 6.171805 5.937053 42 H 4.304652 5.236402 5.258223 4.251643 2.951457 43 H 4.680549 5.870344 6.284349 5.535388 4.205932 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219635 1.365236 0.000000 25 C 4.864288 3.588322 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447338 6.306966 5.211373 4.269112 2.794650 29 C 6.478527 5.512633 4.953627 3.762258 2.420057 30 C 5.120032 4.128586 3.772887 2.484439 1.398628 31 C 8.822948 7.722899 6.621440 5.702782 4.228332 32 H 6.331521 7.342506 9.050893 9.478835 10.911696 33 H 5.010690 6.458487 8.786998 8.609265 9.786041 34 H 2.952384 3.073161 4.322035 4.697040 6.031751 35 H 4.930177 5.374204 6.847956 6.425674 7.132372 36 H 1.084757 2.125569 4.475302 3.907859 4.939761 37 H 4.931712 3.482991 1.079534 2.208829 2.944551 38 H 6.307000 4.852672 2.724090 2.737089 2.160561 39 H 8.228583 6.869501 5.064283 4.650165 3.402000 40 H 6.932064 6.144216 5.894671 4.629252 3.402384 41 H 4.457884 3.726133 4.039134 2.673900 2.143534 42 H 2.759947 4.148506 6.475222 6.207034 7.351431 43 H 3.058081 4.073734 6.035756 6.087751 7.361580 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783512 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433682 2.452539 3.717616 32 H 11.926164 13.247704 13.643730 12.776342 11.401918 33 H 11.074106 12.194457 12.175071 11.023384 9.775639 34 H 6.937205 8.214160 8.682673 7.986707 6.666554 35 H 8.197664 9.056039 8.980069 8.023723 7.045867 36 H 6.270641 7.329698 7.304790 6.205621 4.916471 37 H 2.911666 4.247242 5.289121 5.314835 4.316033 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402930 3.867032 40 H 3.867357 3.403055 2.154160 1.083851 2.145714 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631867 9.740221 9.747619 8.640851 7.374833 43 H 8.487593 9.693470 9.917360 8.980582 7.666708 31 32 33 34 35 31 C 0.000000 32 H 15.054403 0.000000 33 H 13.461865 4.166398 0.000000 34 H 10.072958 5.610102 6.085664 0.000000 35 H 10.098852 8.022995 6.978766 4.187789 0.000000 36 H 8.618861 6.900893 4.882267 3.961427 5.184883 37 H 6.628397 9.737024 9.759627 5.032255 7.665603 38 H 4.579111 11.772899 11.295677 6.812771 8.525713 39 H 2.673605 14.052544 13.176711 8.981704 9.941089 40 H 2.673769 13.255198 11.196438 8.609936 8.217448 41 H 4.593547 10.782931 8.885426 6.287519 6.416501 42 H 11.050156 5.198662 2.576493 4.789632 6.248939 43 H 11.272807 4.796773 3.545927 4.768900 7.313935 36 37 38 39 40 36 H 0.000000 37 H 5.545748 0.000000 38 H 6.633985 2.243057 0.000000 39 H 8.333261 4.693602 2.450812 0.000000 40 H 6.514243 6.336645 4.950914 4.297953 0.000000 41 H 4.097794 4.789949 4.289929 4.949505 2.475367 42 H 2.495266 7.476718 8.882175 10.717119 8.887394 43 H 3.194470 6.906367 8.551272 10.577986 9.394852 41 42 43 41 H 0.000000 42 H 6.536408 0.000000 43 H 7.010465 1.774698 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): 0.3202126 0.0637649 0.0616381 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 2859.4101653543 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000061 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1211. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2506 806. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 761. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2292 1461. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000001000 0.000000168 -0.000000442 2 9 0.000000547 0.000001918 -0.000000499 3 9 0.000001233 -0.000000162 0.000000693 4 8 -0.000000507 0.000000042 -0.000000278 5 1 -0.000000376 0.000000116 -0.000000090 6 7 0.000000909 -0.000000181 0.000000543 7 7 0.000000151 -0.000000095 -0.000000013 8 7 0.000000527 -0.000000330 0.000000345 9 7 -0.000000254 -0.000000172 -0.000000080 10 7 -0.000000779 -0.000000431 0.000000259 11 6 0.000000242 -0.000000072 -0.000000013 12 6 0.000000835 -0.000000296 0.000000671 13 6 0.000000265 -0.000000570 0.000000412 14 6 -0.000000008 -0.000000324 0.000000201 15 6 0.000000643 0.000000350 -0.000000005 16 6 0.000000365 0.000000887 -0.000000232 17 6 0.000000797 0.000001324 -0.000000149 18 6 0.000001319 0.000001347 0.000000102 19 6 0.000001564 0.000000798 0.000000495 20 6 0.000001160 0.000000186 0.000000344 21 6 0.000000084 -0.000000191 0.000000179 22 6 -0.000000220 -0.000000151 -0.000000209 23 6 -0.000001208 -0.000000027 -0.000000548 24 6 -0.000000714 -0.000000191 -0.000000282 25 6 -0.000000693 -0.000000242 -0.000000263 26 6 -0.000001213 -0.000000171 -0.000000509 27 6 -0.000001197 -0.000000217 -0.000000393 28 6 -0.000000700 -0.000000460 -0.000000199 29 6 -0.000000205 -0.000000445 0.000000135 30 6 -0.000000202 -0.000000390 0.000000062 31 6 -0.000000518 -0.000000624 -0.000000479 32 1 0.000000176 0.000000310 -0.000000010 33 1 0.000001248 -0.000000737 0.000000883 34 1 -0.000000085 0.000000970 -0.000000444 35 1 0.000001489 0.000001544 0.000000099 36 1 0.000000301 -0.000000577 0.000000402 37 1 -0.000001564 0.000000171 -0.000000809 38 1 -0.000001596 0.000000046 -0.000000751 39 1 -0.000001539 -0.000000124 -0.000000704 40 1 0.000000169 -0.000000650 0.000000327 41 1 0.000000121 -0.000000494 0.000000276 42 1 0.000000616 -0.000000872 0.000000628 43 1 -0.000000180 -0.000000981 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001918 RMS 0.000000657 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 0.000000048 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 160 208 210 211 224 225 226 228 DE= -2.68D-11 DEPred=-2.43D-11 R= 1.10D+00 Trust test= 1.10D+00 RLast= 2.43D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00068 0.00206 0.00281 0.00335 0.00652 Eigenvalues --- 0.01014 0.01343 0.01477 0.01665 0.01833 Eigenvalues --- 0.01896 0.01916 0.01979 0.02000 0.02037 Eigenvalues --- 0.02119 0.02158 0.02169 0.02186 0.02205 Eigenvalues --- 0.02226 0.02233 0.02308 0.02328 0.02432 Eigenvalues --- 0.02466 0.02542 0.02585 0.02705 0.02819 Eigenvalues --- 0.03032 0.03312 0.03546 0.03957 0.05484 Eigenvalues --- 0.05607 0.05884 0.06369 0.06760 0.07108 Eigenvalues --- 0.07351 0.07842 0.09096 0.09991 0.12926 Eigenvalues --- 0.13023 0.13735 0.15153 0.15710 0.15834 Eigenvalues --- 0.15903 0.15925 0.16001 0.16012 0.16096 Eigenvalues --- 0.16360 0.17407 0.19658 0.20377 0.21125 Eigenvalues --- 0.21860 0.22088 0.22668 0.22858 0.23719 Eigenvalues --- 0.24049 0.24233 0.24369 0.24537 0.24977 Eigenvalues --- 0.25092 0.25631 0.25974 0.26303 0.28223 Eigenvalues --- 0.28693 0.29628 0.30345 0.31608 0.31926 Eigenvalues --- 0.32966 0.33688 0.34413 0.34897 0.34932 Eigenvalues --- 0.35140 0.35320 0.35360 0.35410 0.35479 Eigenvalues --- 0.35484 0.35582 0.35706 0.35788 0.35934 Eigenvalues --- 0.36004 0.36163 0.36325 0.40136 0.41528 Eigenvalues --- 0.42316 0.42812 0.43411 0.46132 0.46697 Eigenvalues --- 0.46903 0.47243 0.48048 0.48693 0.49302 Eigenvalues --- 0.50540 0.51072 0.51550 0.52464 0.53809 Eigenvalues --- 0.55007 0.55643 0.56867 0.60004 0.61008 Eigenvalues --- 0.64691 0.66330 1.34419 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-2.73362306D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39266 0.60734 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004521 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 -0.00000 0.00000 -0.00000 3.29531 R2 3.24083 -0.00000 -0.00000 -0.00000 -0.00000 3.24083 R3 2.54101 0.00000 0.00000 -0.00000 0.00000 2.54101 R4 2.55794 -0.00000 -0.00000 0.00000 -0.00000 2.55794 R5 1.85483 -0.00000 -0.00000 0.00000 -0.00000 1.85483 R6 2.60610 -0.00000 0.00000 -0.00000 -0.00000 2.60610 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49689 0.00000 0.00000 -0.00000 0.00000 2.49689 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 -0.00000 -0.00000 2.49263 R11 2.53144 -0.00000 -0.00000 0.00000 -0.00000 2.53144 R12 2.74701 0.00000 0.00000 -0.00000 0.00000 2.74701 R13 2.45495 0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60338 0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 0.00000 -0.00000 0.00000 0.00000 2.86524 R19 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R20 2.06492 -0.00000 -0.00000 -0.00000 -0.00000 2.06492 R21 2.96306 -0.00000 -0.00000 0.00000 -0.00000 2.96306 R22 2.77293 -0.00000 0.00000 -0.00000 -0.00000 2.77293 R23 2.79377 0.00000 0.00000 -0.00000 0.00000 2.79377 R24 2.77556 -0.00000 0.00000 -0.00000 -0.00000 2.77556 R25 2.98648 0.00000 0.00000 0.00000 0.00000 2.98648 R26 2.54024 0.00000 -0.00000 0.00000 -0.00000 2.54024 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73281 0.00000 0.00000 -0.00000 0.00000 2.73281 R29 2.54925 0.00000 -0.00000 0.00000 0.00000 2.54925 R30 2.05726 0.00000 -0.00000 0.00000 0.00000 2.05726 R31 2.51985 -0.00000 -0.00000 0.00000 0.00000 2.51985 R32 2.79168 -0.00000 -0.00000 0.00000 -0.00000 2.79168 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 -0.00000 0.00000 0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 -0.00000 0.00000 -0.00000 2.78656 R37 2.64455 0.00000 -0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 -0.00000 0.00000 0.00000 2.64302 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R41 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70927 -0.00000 0.00000 0.00000 0.00000 2.70927 R45 2.61590 0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 0.00000 -0.00000 0.00000 -0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 0.00000 0.00000 -0.00000 0.00000 1.55364 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 0.00000 0.00000 0.00000 0.00000 1.79678 A4 1.79616 0.00000 0.00000 -0.00000 0.00000 1.79616 A5 1.90786 -0.00000 -0.00000 0.00000 -0.00000 1.90786 A6 2.09492 0.00000 0.00000 -0.00000 0.00000 2.09492 A7 2.28028 -0.00000 -0.00000 0.00000 -0.00000 2.28028 A8 1.95486 0.00000 -0.00000 -0.00000 -0.00000 1.95486 A9 1.99789 -0.00000 -0.00000 -0.00000 -0.00000 1.99789 A10 2.15941 0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12589 0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 -0.00000 -0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93105 -0.00000 0.00000 -0.00000 0.00000 1.93105 A16 1.88965 -0.00000 -0.00000 0.00000 -0.00000 1.88965 A17 1.90190 0.00000 -0.00000 0.00000 0.00000 1.90190 A18 1.96151 0.00000 -0.00000 0.00000 -0.00000 1.96151 A19 1.87389 -0.00000 0.00000 -0.00000 0.00000 1.87389 A20 1.90506 -0.00000 -0.00000 0.00000 -0.00000 1.90506 A21 1.97114 0.00000 0.00000 -0.00000 0.00000 1.97114 A22 2.00505 -0.00000 -0.00000 -0.00000 -0.00000 2.00505 A23 2.00655 -0.00000 -0.00000 0.00000 -0.00000 2.00655 A24 2.12704 -0.00000 -0.00000 -0.00000 -0.00000 2.12704 A25 2.10826 -0.00000 -0.00000 0.00000 -0.00000 2.10826 A26 2.03172 -0.00000 0.00000 -0.00000 0.00000 2.03172 A27 2.15129 0.00000 0.00000 -0.00000 0.00000 2.15129 A28 1.94692 -0.00000 -0.00000 0.00000 -0.00000 1.94692 A29 2.08076 0.00000 -0.00000 0.00000 0.00000 2.08076 A30 2.10294 -0.00000 -0.00000 0.00000 -0.00000 2.10293 A31 2.10028 0.00000 -0.00000 -0.00000 -0.00000 2.10028 A32 2.08293 -0.00000 -0.00000 0.00000 0.00000 2.08293 A33 2.09989 -0.00000 0.00000 -0.00000 0.00000 2.09989 A34 2.10750 0.00000 0.00000 -0.00000 0.00000 2.10750 A35 2.07241 -0.00000 0.00000 -0.00000 -0.00000 2.07241 A36 2.08696 -0.00000 -0.00000 0.00000 0.00000 2.08696 A37 2.03471 -0.00000 -0.00000 0.00000 -0.00000 2.03471 A38 2.06157 -0.00000 0.00000 -0.00000 -0.00000 2.06156 A39 2.17204 0.00000 0.00000 -0.00000 0.00000 2.17204 A40 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0.00000 -0.00022 D109 -0.00026 -0.00000 -0.00000 0.00000 -0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000258 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.538681D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732980 5.276210 7.319062 2 9 0 -1.124200 7.878495 3.771812 3 9 0 3.834196 9.718461 3.960938 4 8 0 3.139112 5.677421 4.877596 5 1 0 3.376289 5.429706 3.957925 6 7 0 5.318605 7.406510 0.969542 7 7 0 4.495064 6.001962 2.519028 8 7 0 4.997050 7.113074 3.110124 9 7 0 2.016971 7.547532 8.471807 10 7 0 -0.448169 9.374187 15.437703 11 6 0 4.708230 6.228160 1.237125 12 6 0 5.478264 7.936401 2.169358 13 6 0 4.934063 7.260054 4.554957 14 6 0 3.530426 6.987291 5.059257 15 6 0 2.380827 8.044526 4.920504 16 6 0 1.044597 7.520307 4.566459 17 6 0 0.090881 8.347887 4.105465 18 6 0 0.283512 9.778414 4.193815 19 6 0 1.558990 10.217561 4.182604 20 6 0 2.589638 9.395884 4.384324 21 6 0 3.039597 7.615139 6.291360 22 6 0 2.290486 6.927901 7.363241 23 6 0 1.089996 5.482129 8.895544 24 6 0 1.333198 6.743662 9.357342 25 6 0 0.942603 7.293534 10.668628 26 6 0 0.246765 6.522380 11.606475 27 6 0 -0.113060 7.052070 12.832644 28 6 0 0.221084 8.374175 13.142833 29 6 0 0.915943 9.154814 12.215109 30 6 0 1.270640 8.614366 10.991047 31 6 0 -0.149306 8.927529 14.412501 32 1 0 4.413363 5.519019 0.476964 33 1 0 5.925110 8.892283 2.399095 34 1 0 0.837671 6.466726 4.694721 35 1 0 -0.579274 10.398658 4.430607 36 1 0 3.646666 8.420288 6.691233 37 1 0 0.580396 4.667290 9.387212 38 1 0 -0.020017 5.496091 11.383182 39 1 0 -0.651900 6.446581 13.552001 40 1 0 1.174746 10.179422 12.455798 41 1 0 1.808818 9.212677 10.267008 42 1 0 5.278754 8.256661 4.810841 43 1 0 5.595396 6.522558 5.016208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245793 0.000000 3 F 5.951949 5.292158 0.000000 4 O 2.845862 4.923751 4.201596 0.000000 5 H 3.744498 5.126950 4.313132 0.981535 0.000000 6 N 7.596794 7.041678 4.061654 4.797168 4.075632 7 N 5.585351 6.055327 4.040819 2.739850 1.910382 8 N 5.634126 6.204305 2.977273 2.938875 2.485832 9 N 2.562884 5.662725 5.325709 4.204149 5.167985 10 N 9.352175 11.780796 12.254523 11.749491 12.726772 11 C 6.837271 6.570044 4.512792 4.002308 3.132785 12 C 6.900958 6.794391 3.014706 4.231923 3.728377 13 C 4.671492 6.139897 2.757958 2.414678 2.476546 14 C 3.356386 4.910937 2.959370 1.379088 1.913834 15 C 3.719725 3.692192 2.415597 2.485965 2.958849 16 C 3.617549 2.337401 3.602833 2.807139 3.190253 17 C 4.739081 1.344647 3.988956 4.125443 4.396755 18 C 5.669035 2.401965 3.558818 5.043823 5.341552 19 C 5.855303 3.583223 2.339830 4.857228 5.126072 20 C 5.130132 4.058354 1.353602 3.791069 4.065858 21 C 2.869496 4.873878 3.238243 2.400704 3.214716 22 C 1.743802 5.045996 4.663254 2.909003 3.875531 23 C 1.714972 6.074362 7.058858 4.514524 5.441504 24 C 2.543193 6.206835 6.650233 4.946344 5.920677 25 C 3.989221 7.223568 7.696408 6.400979 7.377684 26 C 4.705708 8.068491 9.029886 7.372750 8.335957 27 C 6.079567 9.154456 10.069640 8.703395 9.673069 28 C 6.767535 9.480060 9.958358 9.170688 10.148289 29 C 6.299397 8.779547 8.772984 8.418660 9.386737 30 C 4.984026 7.641605 7.563946 7.034992 8.002539 31 C 8.197074 10.736627 11.212897 10.596760 11.574228 32 H 7.352395 6.862052 5.487151 4.584143 3.633262 33 H 7.406484 7.252923 2.737488 4.923422 4.573388 34 H 3.017627 2.587236 4.482341 2.439893 2.839518 35 H 6.318952 2.661236 4.490209 6.026298 6.368704 36 H 3.733844 5.619406 3.029015 3.327192 4.060500 37 H 2.444684 6.689559 8.096048 5.282427 6.154304 38 H 4.431526 8.051586 9.368729 7.234337 8.165400 39 H 6.775467 9.895733 11.082362 9.497825 10.454981 40 H 7.123143 9.273135 8.913350 9.030830 9.981004 41 H 4.918527 7.250532 6.642627 6.581298 7.521461 42 H 5.267520 6.497724 2.223947 3.351865 3.512622 43 H 4.666344 6.967070 3.798581 2.601307 2.690488 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197844 6.630634 6.149574 0.000000 10 N 15.698889 14.237262 13.665001 7.611656 0.000000 11 C 1.353761 1.319045 2.091558 7.830979 15.431862 12 C 1.321300 2.197955 1.339581 7.200877 14.602700 13 C 3.608950 2.433212 1.453655 4.892216 12.323642 14 C 4.483201 2.890357 2.442524 3.774906 11.368318 15 C 4.964646 3.795940 3.315072 3.604323 10.971905 16 C 5.587299 4.289880 4.231859 4.024673 11.128754 17 C 6.168411 5.236122 5.156157 4.838939 11.391378 18 C 6.432265 5.899464 5.522306 5.126688 11.274918 19 C 5.688627 5.399935 4.754819 5.073072 11.463735 20 C 4.802666 4.316096 3.553932 4.522374 11.463243 21 C 5.793026 4.353299 3.768813 2.409291 9.945570 22 C 7.090695 5.402216 5.044679 1.299104 8.870258 23 C 9.187267 7.247391 7.169110 2.303199 7.766203 24 C 9.310103 7.570341 7.251759 1.377652 6.860300 25 C 10.641167 8.983548 8.579166 2.458619 5.385856 26 C 11.817343 10.044928 9.752031 3.743088 4.826391 27 C 13.052272 11.344965 10.983822 4.878465 3.505832 28 C 13.232918 11.694424 11.182821 5.072183 2.591207 29 C 12.202573 10.805766 10.184542 4.219944 3.506286 30 C 10.875454 9.433805 8.845844 2.835792 4.827462 31 C 14.591940 13.099001 12.550736 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589242 16.196313 33 H 2.149183 3.226976 2.128954 7.345729 14.520890 34 H 5.902450 4.280908 4.497682 4.101862 11.203499 35 H 7.464375 6.980973 6.605613 5.585759 11.055447 36 H 6.046558 4.896465 4.044340 2.566721 9.704553 37 H 10.040474 8.017352 8.055465 3.346268 7.734421 38 H 11.857255 9.960678 9.809642 4.102906 5.626907 39 H 13.960181 12.182587 11.890653 5.843230 3.488303 40 H 12.521768 11.278966 10.552446 4.848543 3.489129 41 H 10.100679 8.806578 8.111359 2.457394 5.644127 42 H 3.934454 3.309116 2.068717 4.954267 12.123395 43 H 4.151324 2.778068 2.083239 5.079060 12.379985 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481926 2.538638 0.000000 14 C 4.070896 3.611980 1.516217 0.000000 15 C 4.720516 4.144227 2.695929 1.567985 0.000000 16 C 5.116279 5.057335 3.898180 2.589653 1.478399 17 C 5.834425 5.739488 4.984158 3.819870 2.449524 18 C 6.397222 5.871702 5.300960 4.368273 2.816589 19 C 5.874426 4.961609 4.502956 3.884549 2.437620 20 C 4.942445 3.921775 3.176037 2.672440 1.468761 21 C 5.500303 4.800126 2.594259 1.467373 1.580378 22 C 6.623022 6.177008 3.871083 2.617121 2.687373 23 C 8.502915 8.397734 6.064533 4.789395 4.902353 24 C 8.808774 8.382799 6.024599 4.833291 4.740812 25 C 10.211181 9.655211 7.301360 6.185116 5.972722 26 C 11.292239 10.882427 8.499343 7.339253 7.181459 27 C 12.584901 12.072722 9.697258 8.585147 8.355022 28 C 12.902936 12.175663 9.859263 8.844174 8.507635 29 C 11.977599 11.100289 8.855131 7.920852 7.522625 30 C 10.613670 9.797241 7.528485 6.552873 6.197477 31 C 14.299398 13.510975 11.215717 10.236608 9.863026 32 H 1.080589 3.137188 4.464567 4.892117 5.500404 33 H 3.150956 1.079889 2.879946 4.054623 4.431494 34 H 5.195489 5.483840 4.174844 2.766731 2.218504 35 H 7.453126 6.918795 6.345327 5.377942 3.813678 36 H 5.973243 4.902678 2.750856 2.174934 2.208851 37 H 9.268184 9.315236 7.001966 5.728549 5.882070 38 H 11.217607 11.003671 8.618534 7.404144 7.350155 39 H 13.432604 13.013955 10.621277 9.482137 9.287281 40 H 12.407925 11.373753 9.223799 8.393316 7.924207 41 H 9.942471 8.981406 6.797604 5.919202 5.502443 42 H 4.148706 2.668297 1.085134 2.174779 2.907749 43 H 3.892969 3.180760 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446140 0.000000 19 C 2.772566 2.378439 1.349006 0.000000 20 C 2.436824 2.723939 2.345387 1.333447 0.000000 21 C 2.638996 3.742991 4.083559 3.662191 2.647697 22 C 3.118521 4.179441 4.711542 4.633939 3.879997 23 C 4.785102 5.670595 6.419870 6.697467 6.157719 24 C 4.861998 5.630196 6.080590 6.236735 5.774412 25 C 6.107233 6.701657 6.966508 7.141314 6.828256 26 C 7.155014 7.721524 8.096335 8.395841 8.118223 27 C 8.359978 8.825213 9.067502 9.361585 9.174538 28 C 8.658029 9.038345 9.058737 9.245202 9.130467 29 C 7.822404 8.191348 8.070316 8.127981 8.011278 30 C 6.520996 6.991000 6.966476 7.000591 6.782279 31 C 10.017496 10.326116 10.263181 10.451471 10.406033 32 H 5.663719 6.312873 7.000936 6.629895 5.798579 33 H 5.513546 6.102974 5.986140 4.899007 3.914092 34 H 1.081342 2.108004 3.394890 3.853741 3.427200 35 H 3.307615 2.181855 1.088657 2.160202 3.324109 36 H 3.477843 4.397163 4.403681 3.725829 2.718625 37 H 5.620929 6.456258 7.292674 7.671446 7.171160 38 H 7.190171 7.817302 8.373615 8.754077 8.426310 39 H 9.207114 9.664560 9.977562 10.338951 10.161312 40 H 8.326434 8.617270 8.319583 8.282200 8.231922 41 H 5.995366 6.454749 6.287312 6.171886 5.937105 42 H 4.304651 5.236401 5.258221 4.251641 2.951455 43 H 4.680550 5.870345 6.284349 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365237 0.000000 25 C 4.864288 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447338 6.306966 5.211373 4.269112 2.794650 29 C 6.478527 5.512634 4.953627 3.762258 2.420058 30 C 5.120031 4.128586 3.772887 2.484439 1.398628 31 C 8.822948 7.722899 6.621440 5.702782 4.228332 32 H 6.331521 7.342505 9.050891 9.478834 10.911696 33 H 5.010690 6.458486 8.786998 8.609264 9.786039 34 H 2.952387 3.073167 4.322039 4.697050 6.031765 35 H 4.930173 5.374199 6.847947 6.425672 7.132378 36 H 1.084756 2.125568 4.475302 3.907857 4.939758 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737089 2.160561 39 H 8.228583 6.869501 5.064283 4.650165 3.402000 40 H 6.932064 6.144216 5.894671 4.629253 3.402384 41 H 4.457883 3.726133 4.039134 2.673900 2.143534 42 H 2.759947 4.148505 6.475223 6.207032 7.351428 43 H 3.058080 4.073732 6.035757 6.087746 7.361572 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433683 2.452539 3.717616 32 H 11.926160 13.247702 13.643730 12.776346 11.401922 33 H 11.074109 12.194459 12.175068 11.023376 9.775631 34 H 6.937191 8.214154 8.682693 7.986751 6.666599 35 H 8.197619 9.056005 8.980088 8.023795 7.045939 36 H 6.270645 7.329700 7.304786 6.205610 4.916459 37 H 2.911666 4.247242 5.289121 5.314835 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631876 9.740227 9.747611 8.640832 7.374813 43 H 8.487606 9.693478 9.917346 8.980547 7.666672 31 32 33 34 35 31 C 0.000000 32 H 15.054405 0.000000 33 H 13.461861 4.166399 0.000000 34 H 10.072981 5.610098 6.085660 0.000000 35 H 10.098876 8.023004 6.978769 4.187789 0.000000 36 H 8.618857 6.900893 4.882267 3.961429 5.184877 37 H 6.628396 9.737022 9.759627 5.032259 7.665595 38 H 4.579111 11.772892 11.295684 6.812729 8.525622 39 H 2.673605 14.052539 13.176716 8.981683 9.941026 40 H 2.673769 13.255205 11.196426 8.609997 8.217563 41 H 4.593547 10.782937 8.885414 6.287588 6.416628 42 H 11.050148 5.198662 2.576493 4.789631 6.248937 43 H 11.272790 4.796773 3.545927 4.768901 7.313934 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.633995 2.243057 0.000000 39 H 8.333267 4.693602 2.450812 0.000000 40 H 6.514227 6.336645 4.950915 4.297953 0.000000 41 H 4.097772 4.789948 4.289929 4.949505 2.475367 42 H 2.495266 7.476719 8.882195 10.717132 8.887364 43 H 3.194469 6.906367 8.551307 10.578007 9.394801 41 42 43 41 H 0.000000 42 H 6.536373 0.000000 43 H 7.010407 1.774698 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): 0.3202121 0.0637648 0.0616382 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 2859.4098759089 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000041 -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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1499. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2091 367. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2670. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1143 252. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000000981 0.000000128 -0.000000504 2 9 0.000000618 0.000001911 -0.000000475 3 9 0.000001278 -0.000000124 0.000000683 4 8 -0.000000462 -0.000000004 -0.000000153 5 1 -0.000000387 0.000000068 -0.000000250 6 7 0.000000873 -0.000000142 0.000000509 7 7 0.000000073 -0.000000108 0.000000084 8 7 0.000000443 -0.000000395 0.000000353 9 7 -0.000000273 -0.000000235 -0.000000079 10 7 -0.000000612 -0.000000647 -0.000000250 11 6 0.000000366 0.000000065 0.000000106 12 6 0.000000887 -0.000000445 0.000000593 13 6 0.000000234 -0.000000683 0.000000391 14 6 0.000000065 -0.000000151 0.000000115 15 6 0.000000543 0.000000240 0.000000155 16 6 0.000000339 0.000000867 -0.000000215 17 6 0.000000741 0.000001449 -0.000000201 18 6 0.000001312 0.000001263 0.000000103 19 6 0.000001445 0.000000703 0.000000430 20 6 0.000001220 0.000000409 0.000000381 21 6 0.000000090 -0.000000258 0.000000158 22 6 -0.000000324 -0.000000129 -0.000000117 23 6 -0.000001174 0.000000038 -0.000000571 24 6 -0.000000728 -0.000000142 -0.000000290 25 6 -0.000000709 -0.000000224 -0.000000274 26 6 -0.000001202 -0.000000119 -0.000000487 27 6 -0.000001150 -0.000000112 -0.000000447 28 6 -0.000000710 -0.000000413 -0.000000119 29 6 -0.000000263 -0.000000564 0.000000166 30 6 -0.000000222 -0.000000400 0.000000055 31 6 -0.000000669 -0.000000449 -0.000000035 32 1 0.000000191 0.000000320 -0.000000033 33 1 0.000001245 -0.000000673 0.000000840 34 1 -0.000000101 0.000000938 -0.000000420 35 1 0.000001540 0.000001560 0.000000105 36 1 0.000000363 -0.000000561 0.000000386 37 1 -0.000001573 0.000000158 -0.000000800 38 1 -0.000001554 0.000000003 -0.000000754 39 1 -0.000001514 -0.000000137 -0.000000678 40 1 0.000000150 -0.000000647 0.000000322 41 1 0.000000117 -0.000000489 0.000000241 42 1 0.000000606 -0.000000852 0.000000624 43 1 -0.000000129 -0.000001016 0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001911 RMS 0.000000652 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 0.000000021 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 160 208 210 211 224 225 226 229 DE= -3.64D-12 DEPred=-2.54D-11 R= 1.43D-01 Trust test= 1.43D-01 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00048 0.00200 0.00275 0.00340 0.00655 Eigenvalues --- 0.01027 0.01349 0.01487 0.01662 0.01833 Eigenvalues --- 0.01896 0.01913 0.01983 0.01998 0.02038 Eigenvalues --- 0.02120 0.02162 0.02169 0.02184 0.02204 Eigenvalues --- 0.02225 0.02233 0.02305 0.02323 0.02437 Eigenvalues --- 0.02461 0.02542 0.02586 0.02711 0.02818 Eigenvalues --- 0.03046 0.03302 0.03531 0.03941 0.05487 Eigenvalues --- 0.05601 0.05881 0.06363 0.06762 0.07126 Eigenvalues --- 0.07313 0.07854 0.09104 0.10039 0.12959 Eigenvalues --- 0.13055 0.13663 0.15212 0.15703 0.15834 Eigenvalues --- 0.15906 0.15924 0.16001 0.16012 0.16091 Eigenvalues --- 0.16377 0.17403 0.19624 0.20341 0.21122 Eigenvalues --- 0.21849 0.22088 0.22671 0.22842 0.23721 Eigenvalues --- 0.24039 0.24234 0.24357 0.24523 0.24977 Eigenvalues --- 0.25086 0.25638 0.25983 0.26201 0.28216 Eigenvalues --- 0.28692 0.29632 0.30351 0.31610 0.31914 Eigenvalues --- 0.32969 0.33576 0.34417 0.34895 0.34918 Eigenvalues --- 0.35129 0.35310 0.35356 0.35412 0.35479 Eigenvalues --- 0.35484 0.35581 0.35686 0.35780 0.35928 Eigenvalues --- 0.36003 0.36128 0.36315 0.40149 0.41568 Eigenvalues --- 0.42399 0.42823 0.43423 0.46128 0.46662 Eigenvalues --- 0.46902 0.47207 0.48071 0.48665 0.49262 Eigenvalues --- 0.50557 0.51024 0.51542 0.52407 0.53828 Eigenvalues --- 0.54979 0.55568 0.56861 0.60112 0.60985 Eigenvalues --- 0.64681 0.66358 1.34465 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-3.14237808D-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: 0.95813 0.04187 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000577 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.24083 0.00000 0.00000 0.00000 0.00000 3.24083 R3 2.54101 0.00000 -0.00000 0.00000 0.00000 2.54101 R4 2.55794 -0.00000 0.00000 -0.00000 -0.00000 2.55794 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60610 0.00000 0.00000 0.00000 0.00000 2.60610 R7 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R8 2.49689 -0.00000 -0.00000 -0.00000 -0.00000 2.49689 R9 2.56053 0.00000 -0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53144 -0.00000 0.00000 -0.00000 -0.00000 2.53144 R12 2.74701 0.00000 -0.00000 0.00000 0.00000 2.74701 R13 2.45495 -0.00000 -0.00000 -0.00000 -0.00000 2.45495 R14 2.60338 0.00000 -0.00000 0.00000 0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 0.00000 -0.00000 0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 -0.00000 -0.00000 -0.00000 -0.00000 2.86524 R19 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96306 0.00000 0.00000 -0.00000 -0.00000 2.96306 R22 2.77293 -0.00000 0.00000 0.00000 0.00000 2.77293 R23 2.79377 0.00000 -0.00000 0.00000 0.00000 2.79377 R24 2.77556 0.00000 0.00000 0.00000 0.00000 2.77556 R25 2.98648 -0.00000 -0.00000 -0.00000 -0.00000 2.98648 R26 2.54024 0.00000 0.00000 0.00000 0.00000 2.54024 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73281 -0.00000 -0.00000 0.00000 0.00000 2.73281 R29 2.54925 -0.00000 -0.00000 -0.00000 -0.00000 2.54925 R30 2.05726 -0.00000 -0.00000 -0.00000 -0.00000 2.05726 R31 2.51985 -0.00000 -0.00000 -0.00000 -0.00000 2.51985 R32 2.79168 -0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 -0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 -0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 -0.00000 0.00000 0.00000 2.64302 R39 2.61407 0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R41 2.64280 -0.00000 -0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 -0.00000 -0.00000 -0.00000 2.64082 R44 2.70927 -0.00000 -0.00000 -0.00000 -0.00000 2.70927 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 0.00000 -0.00000 0.00000 0.00000 1.55364 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 0.00000 -0.00000 0.00000 0.00000 1.79678 A4 1.79616 0.00000 -0.00000 0.00000 0.00000 1.79616 A5 1.90786 -0.00000 0.00000 -0.00000 -0.00000 1.90786 A6 2.09492 -0.00000 -0.00000 0.00000 0.00000 2.09492 A7 2.28028 0.00000 0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A9 1.99789 -0.00000 0.00000 -0.00000 -0.00000 1.99789 A10 2.15941 0.00000 -0.00000 0.00000 0.00000 2.15941 A11 2.12589 0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21201 -0.00000 -0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93105 -0.00000 -0.00000 -0.00000 -0.00000 1.93105 A16 1.88965 0.00000 0.00000 -0.00000 -0.00000 1.88965 A17 1.90190 0.00000 -0.00000 0.00000 0.00000 1.90190 A18 1.96151 0.00000 0.00000 -0.00000 -0.00000 1.96151 A19 1.87389 -0.00000 -0.00000 0.00000 0.00000 1.87389 A20 1.90506 -0.00000 0.00000 -0.00000 -0.00000 1.90506 A21 1.97114 -0.00000 -0.00000 0.00000 -0.00000 1.97114 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0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 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=-6.229520D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732987 5.276208 7.319063 2 9 0 -1.124201 7.878501 3.771821 3 9 0 3.834198 9.718460 3.960936 4 8 0 3.139112 5.677421 4.877596 5 1 0 3.376287 5.429706 3.957924 6 7 0 5.318602 7.406509 0.969539 7 7 0 4.495061 6.001961 2.519025 8 7 0 4.997049 7.113072 3.110121 9 7 0 2.016973 7.547531 8.471806 10 7 0 -0.448181 9.374190 15.437697 11 6 0 4.708224 6.228160 1.237122 12 6 0 5.478264 7.936399 2.169355 13 6 0 4.934064 7.260051 4.554954 14 6 0 3.530427 6.987290 5.059256 15 6 0 2.380830 8.044526 4.920506 16 6 0 1.044598 7.520309 4.566462 17 6 0 0.090882 8.347891 4.105472 18 6 0 0.283515 9.778418 4.193826 19 6 0 1.558993 10.217562 4.182613 20 6 0 2.589641 9.395884 4.384327 21 6 0 3.039601 7.615138 6.291360 22 6 0 2.290489 6.927900 7.363242 23 6 0 1.090001 5.482127 8.895545 24 6 0 1.333201 6.743661 9.357342 25 6 0 0.942603 7.293533 10.668627 26 6 0 0.246770 6.522378 11.606476 27 6 0 -0.113058 7.052069 12.832644 28 6 0 0.221079 8.374177 13.142830 29 6 0 0.915934 9.154817 12.215104 30 6 0 1.270635 8.614368 10.991043 31 6 0 -0.149314 8.927531 14.412497 32 1 0 4.413355 5.519020 0.476961 33 1 0 5.925112 8.892280 2.399092 34 1 0 0.837672 6.466728 4.694721 35 1 0 -0.579270 10.398662 4.430623 36 1 0 3.646671 8.420286 6.691233 37 1 0 0.580402 4.667288 9.387213 38 1 0 -0.020007 5.496087 11.383185 39 1 0 -0.651896 6.446579 13.552001 40 1 0 1.174733 10.179426 12.455791 41 1 0 1.808809 9.212680 10.267003 42 1 0 5.278756 8.256659 4.810839 43 1 0 5.595397 6.522555 5.016205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245796 0.000000 3 F 5.951951 5.292157 0.000000 4 O 2.845861 4.923752 4.201596 0.000000 5 H 3.744497 5.126951 4.313132 0.981535 0.000000 6 N 7.596793 7.041680 4.061653 4.797168 4.075632 7 N 5.585350 6.055328 4.040818 2.739850 1.910382 8 N 5.634125 6.204307 2.977273 2.938875 2.485832 9 N 2.562884 5.662718 5.325711 4.204148 5.167984 10 N 9.352174 11.780779 12.254524 11.749490 12.726772 11 C 6.837270 6.570046 4.512790 4.002308 3.132785 12 C 6.900957 6.794393 3.014706 4.231924 3.728377 13 C 4.671491 6.139898 2.757959 2.414678 2.476546 14 C 3.356385 4.910938 2.959371 1.379088 1.913834 15 C 3.719726 3.692192 2.415597 2.485965 2.958848 16 C 3.617552 2.337401 3.602832 2.807139 3.190253 17 C 4.739083 1.344647 3.988955 4.125444 4.396756 18 C 5.669036 2.401965 3.558818 5.043824 5.341553 19 C 5.855303 3.583222 2.339830 4.857228 5.126072 20 C 5.130133 4.058354 1.353601 3.791069 4.065858 21 C 2.869495 4.873877 3.238245 2.400704 3.214716 22 C 1.743802 5.045994 4.663255 2.909002 3.875530 23 C 1.714972 6.074360 7.058860 4.514523 5.441503 24 C 2.543193 6.206830 6.650235 4.946344 5.920676 25 C 3.989221 7.223559 7.696410 6.400978 7.377684 26 C 4.705708 8.068485 9.029888 7.372749 8.335956 27 C 6.079567 9.154448 10.069642 8.703394 9.673069 28 C 6.767535 9.480047 9.958359 9.170688 10.148288 29 C 6.299397 8.779531 8.772985 8.418660 9.386737 30 C 4.984026 7.641591 7.563947 7.034992 8.002538 31 C 8.197073 10.736613 11.212897 10.596759 11.574228 32 H 7.352394 6.862053 5.487148 4.584143 3.633261 33 H 7.406484 7.252926 2.737490 4.923423 4.573388 34 H 3.017631 2.587236 4.482340 2.439893 2.839517 35 H 6.318952 2.661237 4.490209 6.026298 6.368705 36 H 3.733843 5.619405 3.029017 3.327192 4.060500 37 H 2.444684 6.689559 8.096050 5.282426 6.154303 38 H 4.431526 8.051584 9.368731 7.234336 8.165398 39 H 6.775467 9.895727 11.082364 9.497824 10.454980 40 H 7.123143 9.273116 8.913350 9.030830 9.981004 41 H 4.918527 7.250516 6.642628 6.581298 7.521461 42 H 5.267519 6.497724 2.223949 3.351866 3.512623 43 H 4.666342 6.967071 3.798582 2.601307 2.690488 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197844 6.630634 6.149575 0.000000 10 N 15.698890 14.237263 13.665003 7.611656 0.000000 11 C 1.353761 1.319045 2.091558 7.830979 15.431861 12 C 1.321300 2.197955 1.339581 7.200878 14.602701 13 C 3.608950 2.433212 1.453655 4.892218 12.323645 14 C 4.483201 2.890356 2.442524 3.774906 11.368318 15 C 4.964645 3.795938 3.315071 3.604321 10.971902 16 C 5.587299 4.289879 4.231859 4.024670 11.128748 17 C 6.168414 5.236123 5.156159 4.838933 11.391365 18 C 6.432268 5.899466 5.522308 5.126680 11.274902 19 C 5.688631 5.399936 4.754821 5.073066 11.463723 20 C 4.802667 4.316096 3.553933 4.522372 11.463239 21 C 5.793026 4.353299 3.768813 2.409291 9.945570 22 C 7.090695 5.402215 5.044679 1.299104 8.870258 23 C 9.187267 7.247390 7.169109 2.303199 7.766203 24 C 9.310103 7.570340 7.251759 1.377652 6.860300 25 C 10.641167 8.983547 8.579167 2.458619 5.385856 26 C 11.817343 10.044927 9.752031 3.743089 4.826390 27 C 13.052272 11.344964 10.983823 4.878465 3.505831 28 C 13.232918 11.694424 11.182823 5.072183 2.591206 29 C 12.202573 10.805767 10.184544 4.219945 3.506286 30 C 10.875454 9.433805 8.845846 2.835792 4.827462 31 C 14.591940 13.099001 12.550737 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589241 16.196311 33 H 2.149183 3.226976 2.128954 7.345731 14.520893 34 H 5.902449 4.280906 4.497681 4.101861 11.203495 35 H 7.464380 6.980975 6.605616 5.585749 11.055425 36 H 6.046559 4.896466 4.044340 2.566721 9.704555 37 H 10.040473 8.017351 8.055465 3.346268 7.734421 38 H 11.857254 9.960676 9.809642 4.102906 5.626907 39 H 13.960181 12.182586 11.890654 5.843230 3.488303 40 H 12.521769 11.278967 10.552449 4.848544 3.489129 41 H 10.100680 8.806578 8.111362 2.457394 5.644127 42 H 3.934453 3.309116 2.068717 4.954268 12.123399 43 H 4.151324 2.778069 2.083239 5.079062 12.379990 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070895 3.611980 1.516217 0.000000 15 C 4.720515 4.144227 2.695929 1.567984 0.000000 16 C 5.116278 5.057335 3.898180 2.589653 1.478400 17 C 5.834427 5.739491 4.984158 3.819870 2.449524 18 C 6.397225 5.871706 5.300961 4.368273 2.816589 19 C 5.874428 4.961612 4.502956 3.884549 2.437620 20 C 4.942445 3.921777 3.176037 2.672440 1.468761 21 C 5.500303 4.800126 2.594260 1.467374 1.580378 22 C 6.623021 6.177008 3.871084 2.617121 2.687373 23 C 8.502914 8.397734 6.064533 4.789395 4.902353 24 C 8.808774 8.382799 6.024600 4.833291 4.740811 25 C 10.211180 9.655212 7.301361 6.185116 5.972720 26 C 11.292238 10.882428 8.499344 7.339253 7.181458 27 C 12.584900 12.072723 9.697260 8.585147 8.355021 28 C 12.902935 12.175664 9.859265 8.844174 8.507633 29 C 11.977599 11.100291 8.855134 7.920853 7.522622 30 C 10.613670 9.797243 7.528488 6.552873 6.197474 31 C 14.299398 13.510977 11.215719 10.236608 9.863023 32 H 1.080589 3.137188 4.464567 4.892117 5.500402 33 H 3.150956 1.079889 2.879946 4.054624 4.431495 34 H 5.195486 5.483840 4.174844 2.766732 2.218504 35 H 7.453129 6.918799 6.345328 5.377941 3.813677 36 H 5.973243 4.902678 2.750856 2.174935 2.208851 37 H 9.268183 9.315236 7.001966 5.728549 5.882071 38 H 11.217606 11.003671 8.618534 7.404144 7.350155 39 H 13.432603 13.013956 10.621278 9.482137 9.287280 40 H 12.407925 11.373755 9.223803 8.393317 7.924203 41 H 9.942470 8.981408 6.797608 5.919203 5.502439 42 H 4.148706 2.668296 1.085134 2.174779 2.907749 43 H 3.892969 3.180760 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446140 0.000000 19 C 2.772565 2.378439 1.349006 0.000000 20 C 2.436825 2.723940 2.345387 1.333447 0.000000 21 C 2.638996 3.742990 4.083557 3.662189 2.647697 22 C 3.118520 4.179438 4.711539 4.633936 3.879997 23 C 4.785103 5.670594 6.419867 6.697464 6.157719 24 C 4.861996 5.630190 6.080583 6.236730 5.774410 25 C 6.107230 6.701649 6.966498 7.141307 6.828254 26 C 7.155012 7.721519 8.096328 8.395836 8.118222 27 C 8.359975 8.825206 9.067492 9.361578 9.174536 28 C 8.658023 9.038334 9.058723 9.245192 9.130463 29 C 7.822397 8.191335 8.070300 8.127969 8.011273 30 C 6.520990 6.990988 6.966461 7.000579 6.782275 31 C 10.017490 10.326104 10.263166 10.451460 10.406028 32 H 5.663717 6.312873 7.000938 6.629897 5.798578 33 H 5.513548 6.102977 5.986144 4.899011 3.914095 34 H 1.081342 2.108004 3.394890 3.853741 3.427200 35 H 3.307615 2.181855 1.088657 2.160202 3.324110 36 H 3.477843 4.397162 4.403678 3.725826 2.718625 37 H 5.620930 6.456257 7.292672 7.671444 7.171161 38 H 7.190172 7.817300 8.373611 8.754074 8.426310 39 H 9.207112 9.664554 9.977554 10.338945 10.161310 40 H 8.326425 8.617254 8.319564 8.282185 8.231916 41 H 5.995358 6.454735 6.287294 6.171872 5.937099 42 H 4.304652 5.236402 5.258222 4.251641 2.951455 43 H 4.680550 5.870346 6.284349 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365237 0.000000 25 C 4.864288 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447338 6.306966 5.211373 4.269112 2.794650 29 C 6.478527 5.512634 4.953627 3.762258 2.420058 30 C 5.120031 4.128586 3.772887 2.484439 1.398628 31 C 8.822948 7.722899 6.621440 5.702782 4.228332 32 H 6.331520 7.342504 9.050890 9.478832 10.911695 33 H 5.010691 6.458487 8.786998 8.609266 9.786041 34 H 2.952388 3.073168 4.322040 4.697050 6.031764 35 H 4.930170 5.374194 6.847942 6.425662 7.132364 36 H 1.084756 2.125568 4.475302 3.907858 4.939759 37 H 4.931712 3.482991 1.079533 2.208829 2.944551 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228583 6.869501 5.064282 4.650165 3.402000 40 H 6.932064 6.144217 5.894671 4.629253 3.402384 41 H 4.457884 3.726133 4.039134 2.673900 2.143534 42 H 2.759948 4.148506 6.475224 6.207033 7.351430 43 H 3.058080 4.073733 6.035757 6.087748 7.361574 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783512 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433682 2.452539 3.717616 32 H 11.926159 13.247700 13.643729 12.776344 11.401921 33 H 11.074111 12.194461 12.175070 11.023379 9.775634 34 H 6.937191 8.214152 8.682689 7.986746 6.666595 35 H 8.197608 9.055992 8.980070 8.023773 7.045919 36 H 6.270646 7.329700 7.304787 6.205611 4.916461 37 H 2.911666 4.247242 5.289121 5.314835 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867357 3.403055 2.154160 1.083851 2.145714 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631877 9.740229 9.747615 8.640836 7.374817 43 H 8.487607 9.693480 9.917350 8.980552 7.666677 31 32 33 34 35 31 C 0.000000 32 H 15.054403 0.000000 33 H 13.461864 4.166399 0.000000 34 H 10.072977 5.610094 6.085660 0.000000 35 H 10.098856 8.023008 6.978774 4.187789 0.000000 36 H 8.618858 6.900893 4.882269 3.961430 5.184873 37 H 6.628396 9.737021 9.759627 5.032262 7.665591 38 H 4.579111 11.772891 11.295685 6.812731 8.525616 39 H 2.673605 14.052537 13.176717 8.981683 9.941015 40 H 2.673769 13.255204 11.196430 8.609991 8.217537 41 H 4.593547 10.782936 8.885417 6.287582 6.416604 42 H 11.050152 5.198662 2.576492 4.789631 6.248937 43 H 11.272795 4.796774 3.545926 4.768901 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.633995 2.243057 0.000000 39 H 8.333267 4.693601 2.450812 0.000000 40 H 6.514229 6.336645 4.950914 4.297953 0.000000 41 H 4.097775 4.789949 4.289929 4.949505 2.475367 42 H 2.495267 7.476719 8.882195 10.717133 8.887370 43 H 3.194469 6.906367 8.551306 10.578008 9.394808 41 42 43 41 H 0.000000 42 H 6.536378 0.000000 43 H 7.010414 1.774698 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): 0.3202123 0.0637649 0.0616382 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 2859.4100335467 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1764. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1211 319. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2670. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2746 1230. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 A.U. after 2 cycles NFock= 2 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 -0.000001026 0.000000079 -0.000000510 2 9 0.000000660 0.000001914 -0.000000467 3 9 0.000001315 -0.000000125 0.000000715 4 8 -0.000000424 0.000000010 -0.000000249 5 1 -0.000000395 0.000000056 -0.000000214 6 7 0.000000900 -0.000000111 0.000000459 7 7 0.000000075 -0.000000086 0.000000086 8 7 0.000000409 -0.000000396 0.000000372 9 7 -0.000000213 -0.000000244 -0.000000036 10 7 -0.000000643 -0.000000537 0.000000023 11 6 0.000000376 0.000000024 0.000000176 12 6 0.000000860 -0.000000454 0.000000586 13 6 0.000000224 -0.000000654 0.000000355 14 6 0.000000043 -0.000000236 0.000000155 15 6 0.000000559 0.000000371 0.000000155 16 6 0.000000315 0.000000898 -0.000000171 17 6 0.000000695 0.000001395 -0.000000228 18 6 0.000001357 0.000001255 0.000000105 19 6 0.000001480 0.000000737 0.000000370 20 6 0.000001123 0.000000312 0.000000399 21 6 0.000000137 -0.000000238 0.000000123 22 6 -0.000000352 -0.000000114 -0.000000094 23 6 -0.000001148 0.000000048 -0.000000593 24 6 -0.000000769 -0.000000138 -0.000000295 25 6 -0.000000717 -0.000000221 -0.000000279 26 6 -0.000001216 -0.000000139 -0.000000497 27 6 -0.000001158 -0.000000082 -0.000000411 28 6 -0.000000691 -0.000000392 -0.000000101 29 6 -0.000000251 -0.000000558 0.000000200 30 6 -0.000000233 -0.000000392 0.000000066 31 6 -0.000000625 -0.000000597 -0.000000361 32 1 0.000000212 0.000000307 -0.000000034 33 1 0.000001240 -0.000000645 0.000000861 34 1 -0.000000099 0.000000931 -0.000000415 35 1 0.000001524 0.000001567 0.000000077 36 1 0.000000354 -0.000000559 0.000000397 37 1 -0.000001576 0.000000172 -0.000000808 38 1 -0.000001592 0.000000034 -0.000000769 39 1 -0.000001544 -0.000000125 -0.000000703 40 1 0.000000192 -0.000000684 0.000000332 41 1 0.000000147 -0.000000504 0.000000251 42 1 0.000000596 -0.000000858 0.000000626 43 1 -0.000000123 -0.000001021 0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001914 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000048 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 160 208 210 211 224 225 226 230 Trust test= 0.00D+00 RLast= 1.60D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00060 0.00208 0.00319 0.00424 0.00694 Eigenvalues --- 0.01022 0.01365 0.01483 0.01661 0.01835 Eigenvalues --- 0.01897 0.01931 0.01972 0.02009 0.02038 Eigenvalues --- 0.02120 0.02164 0.02169 0.02190 0.02202 Eigenvalues --- 0.02226 0.02233 0.02301 0.02327 0.02428 Eigenvalues --- 0.02465 0.02539 0.02582 0.02695 0.02804 Eigenvalues --- 0.02996 0.03421 0.03550 0.03959 0.05503 Eigenvalues --- 0.05616 0.05875 0.06368 0.06763 0.07098 Eigenvalues --- 0.07319 0.07871 0.09088 0.10025 0.12907 Eigenvalues --- 0.13059 0.13569 0.15163 0.15715 0.15840 Eigenvalues --- 0.15907 0.15910 0.16001 0.16012 0.16097 Eigenvalues --- 0.16358 0.17393 0.19585 0.20322 0.21122 Eigenvalues --- 0.21957 0.22124 0.22643 0.22870 0.23720 Eigenvalues --- 0.24047 0.24245 0.24376 0.24556 0.24976 Eigenvalues --- 0.25087 0.25621 0.26008 0.26098 0.28256 Eigenvalues --- 0.28706 0.29594 0.30286 0.31587 0.31906 Eigenvalues --- 0.32923 0.33933 0.34402 0.34903 0.34911 Eigenvalues --- 0.35139 0.35324 0.35361 0.35410 0.35476 Eigenvalues --- 0.35480 0.35591 0.35693 0.35785 0.35917 Eigenvalues --- 0.36000 0.36163 0.36321 0.40219 0.41571 Eigenvalues --- 0.42716 0.43004 0.43384 0.46123 0.46639 Eigenvalues --- 0.46910 0.47098 0.48158 0.48693 0.49293 Eigenvalues --- 0.50554 0.50997 0.51500 0.52462 0.53816 Eigenvalues --- 0.55096 0.55455 0.56885 0.60090 0.61164 Eigenvalues --- 0.64675 0.66758 1.33099 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-6.77084401D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.02596914D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00010684 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 3.29531 0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.24083 0.00000 0.00000 0.00000 0.00000 3.24083 R3 2.54101 -0.00000 0.00000 0.00000 0.00000 2.54102 R4 2.55794 -0.00000 0.00000 -0.00000 -0.00000 2.55794 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60610 -0.00000 0.00000 0.00000 0.00000 2.60610 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49689 -0.00000 0.00000 0.00000 0.00000 2.49690 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53144 -0.00000 0.00000 -0.00000 -0.00000 2.53144 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60338 -0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 -0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06492 -0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96306 -0.00000 0.00000 0.00000 0.00000 2.96306 R22 2.77293 -0.00000 0.00000 0.00000 0.00000 2.77294 R23 2.79377 0.00000 0.00000 0.00000 0.00000 2.79377 R24 2.77556 -0.00000 0.00000 0.00000 0.00000 2.77556 R25 2.98648 0.00000 0.00000 -0.00000 -0.00000 2.98648 R26 2.54024 -0.00000 0.00000 -0.00000 -0.00000 2.54024 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73281 -0.00000 0.00000 -0.00000 -0.00000 2.73281 R29 2.54925 0.00000 0.00000 -0.00000 -0.00000 2.54925 R30 2.05726 -0.00000 0.00000 -0.00000 -0.00000 2.05726 R31 2.51985 0.00000 0.00000 -0.00000 -0.00000 2.51985 R32 2.79168 -0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 0.00000 0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 0.00000 0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R41 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R44 2.70927 -0.00000 0.00000 -0.00000 -0.00000 2.70927 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 -0.00000 0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79678 -0.00000 0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 0.00000 0.00000 0.00000 0.00000 1.79616 A5 1.90786 0.00000 0.00000 0.00000 0.00000 1.90786 A6 2.09492 -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 0.000602 0.000006 NO RMS Displacement 0.000107 0.000004 NO Predicted change in Energy=-6.245500D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733044 5.276196 7.319088 2 9 0 -1.124213 7.878393 3.771824 3 9 0 3.834144 9.718474 3.960921 4 8 0 3.139151 5.677422 4.877607 5 1 0 3.376321 5.429709 3.957933 6 7 0 5.318597 7.406539 0.969534 7 7 0 4.495071 6.001989 2.519026 8 7 0 4.997048 7.113106 3.110117 9 7 0 2.016974 7.547539 8.471806 10 7 0 -0.448168 9.374197 15.437700 11 6 0 4.708232 6.228184 1.237122 12 6 0 5.478254 7.936435 2.169348 13 6 0 4.934065 7.260091 4.554950 14 6 0 3.530437 6.987302 5.059258 15 6 0 2.380815 8.044511 4.920506 16 6 0 1.044595 7.520260 4.566466 17 6 0 0.090859 8.347815 4.105470 18 6 0 0.283458 9.778348 4.193812 19 6 0 1.558926 10.217521 4.182593 20 6 0 2.589595 9.395871 4.384315 21 6 0 3.039600 7.615147 6.291360 22 6 0 2.290507 6.927902 7.363249 23 6 0 1.090053 5.482117 8.895567 24 6 0 1.333217 6.743664 9.357349 25 6 0 0.942608 7.293541 10.668628 26 6 0 0.246601 6.522449 11.606400 27 6 0 -0.113225 7.052142 12.832568 28 6 0 0.221086 8.374186 13.142831 29 6 0 0.916109 9.154765 12.215179 30 6 0 1.270807 8.614316 10.991118 31 6 0 -0.149304 8.927542 14.412498 32 1 0 4.413370 5.519039 0.476962 33 1 0 5.925091 8.892322 2.399080 34 1 0 0.837692 6.466676 4.694734 35 1 0 -0.579339 10.398574 4.430610 36 1 0 3.646653 8.420313 6.691224 37 1 0 0.580488 4.667265 9.387250 38 1 0 -0.020326 5.496211 11.383043 39 1 0 -0.652199 6.446701 13.551865 40 1 0 1.175041 10.179327 12.455924 41 1 0 1.809111 9.212580 10.267134 42 1 0 5.278738 8.256707 4.810828 43 1 0 5.595417 6.522610 5.016201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245801 0.000000 3 F 5.951952 5.292159 0.000000 4 O 2.845865 4.923749 4.201598 0.000000 5 H 3.744500 5.126938 4.313133 0.981535 0.000000 6 N 7.596801 7.041681 4.061655 4.797173 4.075638 7 N 5.585353 6.055307 4.040810 2.739848 1.910382 8 N 5.634127 6.204301 2.977272 2.938875 2.485835 9 N 2.562884 5.662716 5.325706 4.204151 5.167985 10 N 9.352174 11.780795 12.254516 11.749492 12.726773 11 C 6.837275 6.570032 4.512786 4.002310 3.132789 12 C 6.900963 6.794399 3.014713 4.231927 3.728382 13 C 4.671492 6.139896 2.757960 2.414677 2.476549 14 C 3.356388 4.910936 2.959371 1.379089 1.913835 15 C 3.719728 3.692192 2.415599 2.485965 2.958846 16 C 3.617556 2.337401 3.602833 2.807138 3.190245 17 C 4.739088 1.344647 3.988957 4.125443 4.396745 18 C 5.669040 2.401965 3.558819 5.043823 5.341545 19 C 5.855306 3.583222 2.339830 4.857227 5.126065 20 C 5.130136 4.058356 1.353601 3.791070 4.065855 21 C 2.869496 4.873879 3.238244 2.400705 3.214716 22 C 1.743802 5.045996 4.663254 2.909005 3.875532 23 C 1.714972 6.074361 7.058858 4.514527 5.441507 24 C 2.543193 6.206824 6.650229 4.946347 5.920679 25 C 3.989222 7.223553 7.696402 6.400981 7.377686 26 C 4.705710 8.068352 9.029860 7.372759 8.335962 27 C 6.079569 9.154337 10.069616 8.703402 9.673074 28 C 6.767537 9.480054 9.958351 9.170691 10.148291 29 C 6.299396 8.779652 8.772996 8.418657 9.386735 30 C 4.984025 7.641721 7.563962 7.034988 8.002536 31 C 8.197074 10.736625 11.212889 10.596762 11.574229 32 H 7.352401 6.862032 5.487142 4.584146 3.633264 33 H 7.406490 7.252941 2.737505 4.923427 4.573395 34 H 3.017636 2.587235 4.482342 2.439892 2.839509 35 H 6.318954 2.661240 4.490209 6.026297 6.368696 36 H 3.733843 5.619407 3.029014 3.327193 4.060501 37 H 2.444684 6.689572 8.096050 5.282429 6.154306 38 H 4.431528 8.051336 9.368688 7.234350 8.165408 39 H 6.775469 9.895542 11.082327 9.497835 10.454988 40 H 7.123142 9.273320 8.913377 9.030823 9.981000 41 H 4.918524 7.250759 6.642665 6.581287 7.521454 42 H 5.267519 6.497724 2.223950 3.351865 3.512625 43 H 4.666343 6.967068 3.798584 2.601306 2.690492 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354973 0.000000 9 N 8.197846 6.630632 6.149575 0.000000 10 N 15.698888 14.237259 13.664999 7.611654 0.000000 11 C 1.353761 1.319045 2.091558 7.830978 15.431859 12 C 1.321300 2.197955 1.339580 7.200880 14.602698 13 C 3.608950 2.433213 1.453655 4.892220 12.323641 14 C 4.483204 2.890353 2.442524 3.774907 11.368317 15 C 4.964650 3.795930 3.315071 3.604316 10.971900 16 C 5.587302 4.289866 4.231856 4.024667 11.128753 17 C 6.168414 5.236104 5.156153 4.838931 11.391376 18 C 6.432268 5.899448 5.522303 5.126677 11.274912 19 C 5.688629 5.399918 4.754816 5.073062 11.463728 20 C 4.802668 4.316084 3.553930 4.522368 11.463237 21 C 5.793028 4.353296 3.768813 2.409290 9.945568 22 C 7.090699 5.402214 5.044680 1.299103 8.870257 23 C 9.187273 7.247392 7.169112 2.303198 7.766203 24 C 9.310107 7.570341 7.251761 1.377652 6.860300 25 C 10.641169 8.983547 8.579168 2.458618 5.385855 26 C 11.817346 10.044936 9.752048 3.743088 4.826389 27 C 13.052274 11.344971 10.983836 4.878464 3.505829 28 C 13.232918 11.694422 11.182821 5.072183 2.591205 29 C 12.202571 10.805756 10.184527 4.219943 3.506286 30 C 10.875452 9.433794 8.845827 2.835791 4.827462 31 C 14.591939 13.098999 12.550734 6.472170 1.157523 32 H 2.150516 2.099985 3.132928 8.589240 16.196310 33 H 2.149183 3.226975 2.128954 7.345735 14.520889 34 H 5.902454 4.280895 4.497679 4.101858 11.203501 35 H 7.464380 6.980957 6.605610 5.585742 11.055433 36 H 6.046559 4.896462 4.044339 2.566722 9.704550 37 H 10.040480 8.017353 8.055466 3.346268 7.734422 38 H 11.857260 9.960694 9.809673 4.102906 5.626905 39 H 13.960185 12.182599 11.890676 5.843229 3.488299 40 H 12.521764 11.278950 10.552419 4.848542 3.489130 41 H 10.100675 8.806558 8.111326 2.457391 5.644128 42 H 3.934452 3.309115 2.068716 4.954269 12.123392 43 H 4.151322 2.778073 2.083240 5.079069 12.379988 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538637 0.000000 14 C 4.070895 3.611983 1.516216 0.000000 15 C 4.720512 4.144234 2.695929 1.567984 0.000000 16 C 5.116271 5.057342 3.898179 2.589652 1.478400 17 C 5.834414 5.739497 4.984157 3.819870 2.449525 18 C 6.397211 5.871712 5.300961 4.368273 2.816590 19 C 5.874414 4.961617 4.502956 3.884548 2.437619 20 C 4.942437 3.921783 3.176038 2.672440 1.468763 21 C 5.500302 4.800129 2.594260 1.467374 1.580377 22 C 6.623023 6.177012 3.871084 2.617122 2.687372 23 C 8.502918 8.397738 6.064535 4.789397 4.902351 24 C 8.808776 8.382803 6.024603 4.833293 4.740806 25 C 10.211181 9.655214 7.301364 6.185117 5.972714 26 C 11.292239 10.882440 8.499376 7.339260 7.181415 27 C 12.584901 12.072732 9.697286 8.585152 8.354985 28 C 12.902935 12.175663 9.859264 8.844174 8.507629 29 C 11.977597 11.100280 8.855105 7.920847 7.522652 30 C 10.613668 9.797231 7.528455 6.552867 6.197509 31 C 14.299396 13.510974 11.215716 10.236607 9.863020 32 H 1.080589 3.137188 4.464568 4.892116 5.500397 33 H 3.150956 1.079889 2.879945 4.054628 4.431507 34 H 5.195483 5.483847 4.174844 2.766732 2.218505 35 H 7.453115 6.918805 6.345326 5.377940 3.813676 36 H 5.973241 4.902679 2.750857 2.174934 2.208850 37 H 9.268189 9.315240 7.001965 5.728550 5.882072 38 H 11.217609 11.003692 8.618592 7.404156 7.350081 39 H 13.432605 13.013972 10.621320 9.482145 9.287225 40 H 12.407921 11.373735 9.223752 8.393306 7.924258 41 H 9.942467 8.981386 6.797544 5.919189 5.502515 42 H 4.148705 2.668295 1.085134 2.174778 2.907750 43 H 3.892971 3.180754 1.092710 2.117058 3.557949 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446140 0.000000 19 C 2.772563 2.378437 1.349006 0.000000 20 C 2.436826 2.723941 2.345389 1.333446 0.000000 21 C 2.638997 3.742992 4.083560 3.662191 2.647698 22 C 3.118522 4.179441 4.711541 4.633938 3.879997 23 C 4.785102 5.670595 6.419867 6.697463 6.157718 24 C 4.861991 5.630185 6.080576 6.236724 5.774405 25 C 6.107224 6.701643 6.966490 7.141300 6.828247 26 C 7.154934 7.721410 8.096215 8.395752 8.118170 27 C 8.359912 8.825116 9.067396 9.361506 9.174491 28 C 8.658025 9.038338 9.058725 9.245192 9.130459 29 C 7.822463 8.191434 8.070405 8.128045 8.011313 30 C 6.521064 6.991098 6.966577 7.000663 6.782321 31 C 10.017494 10.326112 10.263172 10.451462 10.406025 32 H 5.663707 6.312855 7.000918 6.629878 5.798567 33 H 5.513561 6.102992 5.986161 4.899027 3.914109 34 H 1.081343 2.108004 3.394889 3.853739 3.427201 35 H 3.307614 2.181856 1.088656 2.160201 3.324109 36 H 3.477844 4.397164 4.403681 3.725828 2.718624 37 H 5.620937 6.456268 7.292681 7.671449 7.171164 38 H 7.190031 7.817102 8.373411 8.753929 8.426223 39 H 9.207010 9.664407 9.977399 10.338831 10.161241 40 H 8.326536 8.617423 8.319748 8.282321 8.231990 41 H 5.995502 6.454945 6.287524 6.172045 5.937198 42 H 4.304652 5.236403 5.258224 4.251644 2.951457 43 H 4.680550 5.870346 6.284350 5.535389 4.205933 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890044 2.424744 0.000000 24 C 3.615454 2.219635 1.365236 0.000000 25 C 4.864286 3.588322 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023626 2.507569 1.399437 27 C 7.283178 5.975518 4.405999 3.776838 2.419854 28 C 7.447336 6.306966 5.211374 4.269112 2.794650 29 C 6.478524 5.512633 4.953627 3.762258 2.420057 30 C 5.120028 4.128585 3.772886 2.484438 1.398628 31 C 8.822946 7.722898 6.621441 5.702782 4.228332 32 H 6.331519 7.342505 9.050895 9.478835 10.911695 33 H 5.010696 6.458492 8.787003 8.609270 9.786044 34 H 2.952388 3.073169 4.322041 4.697046 6.031759 35 H 4.930170 5.374194 6.847939 6.425651 7.132351 36 H 1.084757 2.125569 4.475302 3.907859 4.939759 37 H 4.931711 3.482991 1.079534 2.208829 2.944552 38 H 6.307002 4.852672 2.724092 2.737089 2.160561 39 H 8.228583 6.869501 5.064284 4.650165 3.402000 40 H 6.932060 6.144215 5.894671 4.629252 3.402384 41 H 4.457878 3.726130 4.039132 2.673898 2.143533 42 H 2.759948 4.148506 6.475224 6.207035 7.351430 43 H 3.058082 4.073736 6.035761 6.087756 7.361582 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783512 2.421099 1.397461 0.000000 30 C 2.409040 2.783320 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433682 2.452538 3.717616 32 H 11.926155 13.247697 13.643729 12.776348 11.401925 33 H 11.074126 12.194474 12.175070 11.023365 9.775620 34 H 6.937119 8.214095 8.682692 7.986806 6.666662 35 H 8.197468 9.055870 8.980069 8.023899 7.046055 36 H 6.270661 7.329712 7.304784 6.205592 4.916438 37 H 2.911669 4.247245 5.289123 5.314836 4.316033 38 H 1.083652 2.128538 3.381993 3.867089 3.397529 39 H 2.144391 1.083716 2.155258 3.402929 3.867032 40 H 3.867357 3.403054 2.154160 1.083851 2.145715 41 H 3.387015 3.865788 3.390334 2.143753 1.082517 42 H 8.631909 9.740254 9.747611 8.640802 7.374779 43 H 8.487670 9.693533 9.917353 8.980504 7.666623 31 32 33 34 35 31 C 0.000000 32 H 15.054403 0.000000 33 H 13.461861 4.166398 0.000000 34 H 10.072982 5.610088 6.085672 0.000000 35 H 10.098860 8.022988 6.978790 4.187788 0.000000 36 H 8.618854 6.900891 4.882271 3.961430 5.184873 37 H 6.628399 9.737029 9.759631 5.032270 7.665598 38 H 4.579111 11.772883 11.295713 6.812596 8.525373 39 H 2.673605 14.052531 13.176738 8.981589 9.940821 40 H 2.673768 13.255210 11.196404 8.610090 8.217761 41 H 4.593548 10.782943 8.885388 6.287709 6.416876 42 H 11.050146 5.198661 2.576491 4.789632 6.248938 43 H 11.272795 4.796778 3.545919 4.768900 7.313934 36 37 38 39 40 36 H 0.000000 37 H 5.545745 0.000000 38 H 6.634024 2.243060 0.000000 39 H 8.333287 4.693605 2.450813 0.000000 40 H 6.514197 6.336646 4.950914 4.297952 0.000000 41 H 4.097729 4.789947 4.289928 4.949504 2.475368 42 H 2.495267 7.476716 8.882253 10.717176 8.887311 43 H 3.194473 6.906365 8.551417 10.578092 9.394721 41 42 43 41 H 0.000000 42 H 6.536305 0.000000 43 H 7.010303 1.774699 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): 0.3202122 0.0637648 0.0616383 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 2859.4099336384 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000146 -0.000108 0.000072 Rot= 1.000000 0.000002 -0.000001 -0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2670. Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 3323 3216. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2670. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2253 208. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 A.U. after 5 cycles NFock= 5 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 -0.000000853 0.000000209 -0.000000395 2 9 0.000000696 0.000002056 -0.000000521 3 9 0.000001630 -0.000000128 0.000000566 4 8 -0.000000551 0.000000220 -0.000000070 5 1 -0.000000311 0.000000255 -0.000000095 6 7 0.000000947 -0.000000091 0.000000895 7 7 0.000000055 -0.000000369 -0.000000040 8 7 0.000000545 -0.000000291 0.000000395 9 7 -0.000000168 -0.000000145 -0.000000142 10 7 -0.000001162 0.000000396 0.000001810 11 6 0.000000321 0.000000052 -0.000000046 12 6 0.000000793 -0.000000112 0.000000033 13 6 0.000000529 -0.000000527 0.000000386 14 6 -0.000000375 -0.000000801 0.000000361 15 6 0.000000717 0.000000613 -0.000000340 16 6 0.000000472 0.000000837 -0.000000133 17 6 0.000000586 0.000001170 -0.000000073 18 6 0.000001415 0.000001389 0.000000210 19 6 0.000001671 0.000000953 0.000000465 20 6 0.000000511 -0.000000292 0.000000589 21 6 0.000000297 -0.000000116 -0.000000129 22 6 -0.000000355 0.000000013 -0.000000202 23 6 -0.000001505 -0.000000195 -0.000000526 24 6 -0.000000581 -0.000000307 -0.000000252 25 6 -0.000000773 -0.000000424 -0.000000243 26 6 -0.000001336 -0.000000288 -0.000000396 27 6 -0.000001349 -0.000000748 -0.000000543 28 6 -0.000000459 -0.000000253 -0.000000551 29 6 0.000000038 -0.000000321 -0.000000253 30 6 -0.000000148 0.000000041 0.000000258 31 6 -0.000000294 -0.000001495 -0.000001661 32 1 0.000000182 0.000000298 0.000000113 33 1 0.000001282 -0.000000806 0.000000943 34 1 -0.000000014 0.000001070 -0.000000411 35 1 0.000001380 0.000001500 -0.000000004 36 1 0.000000326 -0.000000716 0.000000453 37 1 -0.000001596 0.000000258 -0.000000797 38 1 -0.000001525 0.000000132 -0.000000662 39 1 -0.000001497 -0.000000173 -0.000000667 40 1 0.000000141 -0.000000593 0.000000314 41 1 0.000000021 -0.000000514 0.000000377 42 1 0.000000642 -0.000000899 0.000000629 43 1 -0.000000343 -0.000000861 0.000000356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002056 RMS 0.000000726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002179 RMS 0.000000186 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 160 178 208 210 211 222 224 225 226 231 DE= 2.86D-11 DEPred=-6.25D-11 R=-4.59D-01 Trust test=-4.59D-01 RLast= 3.83D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00061 0.00211 0.00277 0.00344 0.00660 Eigenvalues --- 0.00996 0.01340 0.01485 0.01655 0.01829 Eigenvalues --- 0.01897 0.01915 0.01966 0.01997 0.02037 Eigenvalues --- 0.02120 0.02163 0.02170 0.02186 0.02204 Eigenvalues --- 0.02226 0.02233 0.02304 0.02308 0.02437 Eigenvalues --- 0.02470 0.02538 0.02574 0.02727 0.02811 Eigenvalues --- 0.03056 0.03270 0.03501 0.03916 0.05464 Eigenvalues --- 0.05589 0.05856 0.06321 0.06764 0.07141 Eigenvalues --- 0.07196 0.07880 0.09111 0.10030 0.12890 Eigenvalues --- 0.13032 0.13501 0.15243 0.15692 0.15837 Eigenvalues --- 0.15896 0.15911 0.16001 0.16012 0.16086 Eigenvalues --- 0.16371 0.17399 0.19417 0.20284 0.21131 Eigenvalues --- 0.21853 0.22092 0.22578 0.22817 0.23727 Eigenvalues --- 0.24012 0.24232 0.24362 0.24450 0.24978 Eigenvalues --- 0.25049 0.25659 0.25944 0.26023 0.28162 Eigenvalues --- 0.28709 0.29647 0.30420 0.31659 0.31862 Eigenvalues --- 0.32882 0.33426 0.34429 0.34893 0.34948 Eigenvalues --- 0.35120 0.35317 0.35358 0.35407 0.35479 Eigenvalues --- 0.35492 0.35581 0.35695 0.35786 0.35935 Eigenvalues --- 0.35994 0.36114 0.36304 0.40106 0.41548 Eigenvalues --- 0.42653 0.42891 0.43590 0.46107 0.46657 Eigenvalues --- 0.46886 0.47304 0.47902 0.48618 0.49214 Eigenvalues --- 0.50513 0.51049 0.51560 0.52278 0.53776 Eigenvalues --- 0.55051 0.55278 0.56852 0.60254 0.60983 Eigenvalues --- 0.64695 0.66488 1.36808 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-1.50670308D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68092 0.31908 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003587 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.24083 -0.00000 -0.00000 -0.00000 -0.00000 3.24083 R3 2.54102 -0.00000 -0.00000 -0.00000 -0.00000 2.54101 R4 2.55794 0.00000 0.00000 0.00000 0.00000 2.55794 R5 1.85483 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60610 -0.00000 -0.00000 -0.00000 -0.00000 2.60610 R7 2.55824 0.00000 -0.00000 0.00000 0.00000 2.55824 R8 2.49690 -0.00000 -0.00000 -0.00000 -0.00000 2.49689 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 -0.00000 -0.00000 2.49263 R11 2.53144 0.00000 0.00000 0.00000 0.00000 2.53144 R12 2.74701 0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60338 0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 0.00000 0.00000 0.00000 0.00000 2.86523 R19 2.05061 -0.00000 -0.00000 -0.00000 -0.00000 2.05061 R20 2.06492 -0.00000 -0.00000 -0.00000 -0.00000 2.06492 R21 2.96306 -0.00000 -0.00000 0.00000 0.00000 2.96306 R22 2.77294 -0.00000 -0.00000 -0.00000 -0.00000 2.77293 R23 2.79377 -0.00000 -0.00000 -0.00000 -0.00000 2.79377 R24 2.77556 -0.00000 -0.00000 -0.00000 -0.00000 2.77556 R25 2.98648 0.00000 0.00000 0.00000 0.00000 2.98648 R26 2.54024 0.00000 0.00000 -0.00000 -0.00000 2.54024 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73281 0.00000 0.00000 0.00000 0.00000 2.73281 R29 2.54925 0.00000 0.00000 0.00000 0.00000 2.54925 R30 2.05726 0.00000 0.00000 0.00000 0.00000 2.05726 R31 2.51985 -0.00000 0.00000 0.00000 0.00000 2.51985 R32 2.79168 0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R41 2.64280 0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 0.00000 -0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 R44 2.70927 0.00000 0.00000 0.00000 0.00000 2.70927 R45 2.61590 -0.00000 -0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 -0.00000 -0.00000 0.00000 -0.00000 1.86980 A3 1.79678 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Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.550156D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732987 5.276216 7.319066 2 9 0 -1.124209 7.878414 3.771785 3 9 0 3.834151 9.718474 3.960921 4 8 0 3.139138 5.677426 4.877608 5 1 0 3.376323 5.429708 3.957939 6 7 0 5.318614 7.406523 0.969548 7 7 0 4.495094 6.001972 2.519042 8 7 0 4.997056 7.113098 3.110131 9 7 0 2.016964 7.547542 8.471805 10 7 0 -0.448122 9.374178 15.437726 11 6 0 4.708260 6.228163 1.237139 12 6 0 5.478258 7.936427 2.169360 13 6 0 4.934061 7.260089 4.554962 14 6 0 3.530427 6.987304 5.059259 15 6 0 2.380810 8.044517 4.920494 16 6 0 1.044591 7.520271 4.566446 17 6 0 0.090862 8.347830 4.105442 18 6 0 0.283465 9.778362 4.193787 19 6 0 1.558934 10.217532 4.182578 20 6 0 2.589598 9.395876 4.384306 21 6 0 3.039582 7.615153 6.291356 22 6 0 2.290481 6.927911 7.363241 23 6 0 1.090002 5.482135 8.895548 24 6 0 1.333196 6.743671 9.357343 25 6 0 0.942603 7.293541 10.668630 26 6 0 0.246648 6.522429 11.606424 27 6 0 -0.113165 7.052116 12.832599 28 6 0 0.221107 8.374174 13.142845 29 6 0 0.916080 9.154772 12.215172 30 6 0 1.270765 8.614329 10.991104 31 6 0 -0.149270 8.927523 14.412519 32 1 0 4.413410 5.519010 0.476982 33 1 0 5.925085 8.892319 2.399091 34 1 0 0.837684 6.466687 4.694711 35 1 0 -0.579333 10.398591 4.430573 36 1 0 3.646636 8.420317 6.691224 37 1 0 0.580418 4.667290 9.387223 38 1 0 -0.020243 5.496179 11.383082 39 1 0 -0.652098 6.446659 13.551914 40 1 0 1.174982 10.179345 12.455905 41 1 0 1.809031 9.212608 10.267105 42 1 0 5.278732 8.256706 4.810840 43 1 0 5.595406 6.522610 5.016223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245779 0.000000 3 F 5.951947 5.292157 0.000000 4 O 2.845865 4.923750 4.201597 0.000000 5 H 3.744500 5.126949 4.313134 0.981535 0.000000 6 N 7.596795 7.041675 4.061657 4.797168 4.075632 7 N 5.585354 6.055326 4.040823 2.739850 1.910382 8 N 5.634129 6.204304 2.977276 2.938875 2.485832 9 N 2.562884 5.662741 5.325710 4.204149 5.167985 10 N 9.352174 11.780856 12.254528 11.749489 12.726772 11 C 6.837272 6.570043 4.512796 4.002308 3.132786 12 C 6.900960 6.794388 3.014709 4.231923 3.728377 13 C 4.671498 6.139896 2.757959 2.414678 2.476546 14 C 3.356388 4.910937 2.959371 1.379088 1.913834 15 C 3.719719 3.692192 2.415598 2.485965 2.958849 16 C 3.617539 2.337401 3.602832 2.807138 3.190252 17 C 4.739067 1.344647 3.988955 4.125443 4.396755 18 C 5.669021 2.401965 3.558818 5.043823 5.341553 19 C 5.855292 3.583222 2.339830 4.857228 5.126073 20 C 5.130126 4.058354 1.353602 3.791069 4.065860 21 C 2.869496 4.873879 3.238243 2.400704 3.214716 22 C 1.743802 5.046000 4.663254 2.909004 3.875531 23 C 1.714972 6.074358 7.058857 4.514526 5.441506 24 C 2.543192 6.206846 6.650233 4.946345 5.920678 25 C 3.989221 7.223590 7.696409 6.400979 7.377685 26 C 4.705709 8.068427 9.029872 7.372754 8.335960 27 C 6.079568 9.154415 10.069629 8.703398 9.673071 28 C 6.767535 9.480106 9.958361 9.170687 10.148289 29 C 6.299396 8.779672 8.773002 8.418656 9.386735 30 C 4.984026 7.641730 7.563964 7.034988 8.002537 31 C 8.197073 10.736683 11.212901 10.596758 11.574228 32 H 7.352396 6.862051 5.487155 4.584144 3.633262 33 H 7.406486 7.252919 2.737489 4.923422 4.573388 34 H 3.017619 2.587236 4.482340 2.439892 2.839515 35 H 6.318934 2.661237 4.490209 6.026298 6.368705 36 H 3.733846 5.619407 3.029014 3.327192 4.060500 37 H 2.444684 6.689560 8.096048 5.282429 6.154306 38 H 4.431527 8.051436 9.368703 7.234344 8.165404 39 H 6.775467 9.895641 11.082344 9.497830 10.454985 40 H 7.123142 9.273322 8.913380 9.030823 9.981001 41 H 4.918525 7.250734 6.642662 6.581289 7.521456 42 H 5.267525 6.497722 2.223947 3.351865 3.512623 43 H 4.666354 6.967070 3.798582 2.601308 2.690489 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197844 6.630634 6.149573 0.000000 10 N 15.698888 14.237259 13.664993 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830980 15.431862 12 C 1.321300 2.197955 1.339581 7.200875 14.602693 13 C 3.608950 2.433212 1.453655 4.892212 12.323628 14 C 4.483201 2.890357 2.442524 3.774905 11.368315 15 C 4.964646 3.795940 3.315072 3.604328 10.971919 16 C 5.587297 4.289880 4.231858 4.024685 11.128787 17 C 6.168410 5.236123 5.156156 4.838952 11.391424 18 C 6.432267 5.899467 5.522308 5.126697 11.274961 19 C 5.688631 5.399938 4.754822 5.073076 11.463763 20 C 4.802668 4.316099 3.553934 4.522378 11.463259 21 C 5.793026 4.353300 3.768813 2.409290 9.945568 22 C 7.090696 5.402216 5.044679 1.299104 8.870258 23 C 9.187269 7.247393 7.169112 2.303199 7.766203 24 C 9.310104 7.570341 7.251758 1.377652 6.860300 25 C 10.641167 8.983547 8.579164 2.458619 5.385856 26 C 11.817343 10.044933 9.752039 3.743088 4.826390 27 C 13.052272 11.344968 10.983827 4.878465 3.505832 28 C 13.232917 11.694422 11.182815 5.072183 2.591206 29 C 12.202571 10.805759 10.184526 4.219944 3.506286 30 C 10.875452 9.433798 8.845828 2.835791 4.827462 31 C 14.591938 13.098998 12.550728 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589243 16.196317 33 H 2.149183 3.226976 2.128954 7.345727 14.520880 34 H 5.902445 4.280904 4.497679 4.101876 11.203534 35 H 7.464379 6.980976 6.605615 5.585767 11.055498 36 H 6.046558 4.896466 4.044340 2.566717 9.704544 37 H 10.040475 8.017354 8.055467 3.346268 7.734422 38 H 11.857255 9.960688 9.809661 4.102906 5.626907 39 H 13.960181 12.182593 11.890665 5.843230 3.488303 40 H 12.521766 11.278955 10.552422 4.848543 3.489128 41 H 10.100677 8.806565 8.111333 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954262 12.123379 43 H 4.151324 2.778068 2.083239 5.079053 12.379959 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481926 2.538638 0.000000 14 C 4.070896 3.611980 1.516217 0.000000 15 C 4.720517 4.144226 2.695929 1.567984 0.000000 16 C 5.116278 5.057332 3.898179 2.589652 1.478400 17 C 5.834426 5.739487 4.984157 3.819870 2.449525 18 C 6.397225 5.871704 5.300961 4.368273 2.816590 19 C 5.874430 4.961611 4.502956 3.884549 2.437620 20 C 4.942448 3.921777 3.176037 2.672440 1.468761 21 C 5.500304 4.800126 2.594259 1.467374 1.580378 22 C 6.623023 6.177008 3.871083 2.617122 2.687374 23 C 8.502916 8.397735 6.064536 4.789397 4.902351 24 C 8.808775 8.382798 6.024597 4.833291 4.740814 25 C 10.211182 9.655209 7.301355 6.185116 5.972727 26 C 11.292239 10.882432 8.499359 7.339256 7.181438 27 C 12.584901 12.072725 9.697268 8.585149 8.355009 28 C 12.902936 12.175658 9.859252 8.844172 8.507646 29 C 11.977600 11.100278 8.855101 7.920847 7.522661 30 C 10.613671 9.797230 7.528454 6.552867 6.197515 31 C 14.299398 13.510969 11.215704 10.236606 9.863039 32 H 1.080589 3.137188 4.464567 4.892117 5.500405 33 H 3.150956 1.079889 2.879946 4.054623 4.431493 34 H 5.195484 5.483836 4.174843 2.766731 2.218505 35 H 7.453130 6.918797 6.345327 5.377941 3.813677 36 H 5.973243 4.902678 2.750856 2.174934 2.208851 37 H 9.268186 9.315237 7.001968 5.728551 5.882069 38 H 11.217608 11.003682 8.618569 7.404151 7.350111 39 H 13.432605 13.013962 10.621298 9.482141 9.287254 40 H 12.407926 11.373736 9.223753 8.393308 7.924262 41 H 9.942471 8.981388 6.797552 5.919192 5.502509 42 H 4.148706 2.668296 1.085134 2.174779 2.907748 43 H 3.892969 3.180760 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446140 0.000000 19 C 2.772565 2.378438 1.349006 0.000000 20 C 2.436824 2.723939 2.345387 1.333447 0.000000 21 C 2.638997 3.742991 4.083558 3.662190 2.647697 22 C 3.118524 4.179443 4.711541 4.633937 3.879997 23 C 4.785101 5.670591 6.419863 6.697460 6.157716 24 C 4.862005 5.630202 6.080592 6.236734 5.774412 25 C 6.107247 6.701673 6.966520 7.141320 6.828260 26 C 7.154977 7.721469 8.096274 8.395795 8.118196 27 C 8.359956 8.825178 9.067459 9.361551 9.174519 28 C 8.658054 9.038380 9.058768 9.245222 9.130479 29 C 7.822476 8.191450 8.070421 8.128055 8.011321 30 C 6.521070 6.991104 6.966582 7.000666 6.782324 31 C 10.017526 10.326158 10.263220 10.451496 10.406047 32 H 5.663718 6.312874 7.000940 6.629900 5.798582 33 H 5.513544 6.102972 5.986141 4.899009 3.914093 34 H 1.081342 2.108004 3.394889 3.853740 3.427200 35 H 3.307615 2.181855 1.088656 2.160202 3.324109 36 H 3.477844 4.397164 4.403680 3.725827 2.718624 37 H 5.620930 6.456256 7.292669 7.671441 7.171158 38 H 7.190087 7.817180 8.373488 8.753984 8.426255 39 H 9.207064 9.664484 9.977478 10.338887 10.161275 40 H 8.326538 8.617423 8.319747 8.282319 8.231991 41 H 5.995488 6.454922 6.287497 6.172024 5.937187 42 H 4.304650 5.236400 5.258221 4.251640 2.951454 43 H 4.680550 5.870346 6.284349 5.535388 4.205932 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365237 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283178 5.975518 4.405998 3.776838 2.419854 28 C 7.447337 6.306966 5.211373 4.269112 2.794650 29 C 6.478525 5.512633 4.953627 3.762258 2.420058 30 C 5.120030 4.128586 3.772886 2.484439 1.398628 31 C 8.822947 7.722898 6.621440 5.702782 4.228332 32 H 6.331521 7.342506 9.050893 9.478836 10.911698 33 H 5.010689 6.458485 8.786999 8.609263 9.786036 34 H 2.952389 3.073174 4.322041 4.697062 6.031783 35 H 4.930171 5.374197 6.847936 6.425672 7.132389 36 H 1.084756 2.125567 4.475302 3.907855 4.939754 37 H 4.931712 3.482991 1.079533 2.208829 2.944551 38 H 6.307001 4.852672 2.724090 2.737089 2.160561 39 H 8.228583 6.869501 5.064283 4.650165 3.402000 40 H 6.932062 6.144216 5.894671 4.629252 3.402384 41 H 4.457880 3.726132 4.039133 2.673899 2.143534 42 H 2.759947 4.148505 6.475226 6.207030 7.351422 43 H 3.058079 4.073732 6.035761 6.087744 7.361563 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433683 2.452539 3.717616 32 H 11.926158 13.247700 13.643734 12.776353 11.401929 33 H 11.074115 12.194462 12.175061 11.023360 9.775616 34 H 6.937162 8.214138 8.682721 7.986819 6.666670 35 H 8.197543 9.055951 8.980125 8.023922 7.046064 36 H 6.270652 7.329704 7.304779 6.205591 4.916439 37 H 2.911667 4.247243 5.289121 5.314835 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631892 9.740237 9.747599 8.640798 7.374779 43 H 8.487636 9.693497 9.917327 8.980492 7.666617 31 32 33 34 35 31 C 0.000000 32 H 15.054408 0.000000 33 H 13.461853 4.166399 0.000000 34 H 10.073013 5.610093 6.085656 0.000000 35 H 10.098923 8.023009 6.978770 4.187789 0.000000 36 H 8.618849 6.900894 4.882267 3.961432 5.184875 37 H 6.628397 9.737025 9.759628 5.032264 7.665586 38 H 4.579111 11.772885 11.295698 6.812653 8.525468 39 H 2.673605 14.052535 13.176724 8.981642 9.940921 40 H 2.673769 13.255216 11.196403 8.610095 8.217763 41 H 4.593547 10.782948 8.885389 6.287699 6.416848 42 H 11.050133 5.198662 2.576492 4.789630 6.248936 43 H 11.272767 4.796774 3.545926 4.768901 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634012 2.243058 0.000000 39 H 8.333276 4.693602 2.450813 0.000000 40 H 6.514200 6.336645 4.950915 4.297953 0.000000 41 H 4.097736 4.789948 4.289929 4.949505 2.475368 42 H 2.495266 7.476720 8.882231 10.717154 8.887313 43 H 3.194468 6.906371 8.551372 10.578047 9.394718 41 42 43 41 H 0.000000 42 H 6.536314 0.000000 43 H 7.010313 1.774698 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): 0.3202113 0.0637647 0.0616382 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 2859.4093899918 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000070 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 53. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1259 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3016. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2746 1230. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000000994 0.000000103 -0.000000504 2 9 0.000000630 0.000001942 -0.000000469 3 9 0.000001282 -0.000000119 0.000000680 4 8 -0.000000452 -0.000000027 -0.000000194 5 1 -0.000000396 0.000000101 -0.000000196 6 7 0.000000893 -0.000000161 0.000000499 7 7 0.000000092 -0.000000103 0.000000039 8 7 0.000000414 -0.000000431 0.000000401 9 7 -0.000000301 -0.000000201 -0.000000050 10 7 -0.000000695 -0.000000548 0.000000011 11 6 0.000000334 0.000000082 0.000000141 12 6 0.000000898 -0.000000427 0.000000519 13 6 0.000000290 -0.000000646 0.000000376 14 6 -0.000000008 -0.000000250 0.000000127 15 6 0.000000540 0.000000382 0.000000061 16 6 0.000000374 0.000000894 -0.000000184 17 6 0.000000682 0.000001268 -0.000000180 18 6 0.000001326 0.000001342 0.000000099 19 6 0.000001631 0.000000700 0.000000421 20 6 0.000001084 0.000000320 0.000000407 21 6 0.000000115 -0.000000213 0.000000154 22 6 -0.000000325 -0.000000145 -0.000000110 23 6 -0.000001137 0.000000031 -0.000000555 24 6 -0.000000756 -0.000000157 -0.000000295 25 6 -0.000000724 -0.000000233 -0.000000243 26 6 -0.000001169 -0.000000135 -0.000000513 27 6 -0.000001161 -0.000000249 -0.000000475 28 6 -0.000000690 -0.000000421 -0.000000179 29 6 -0.000000213 -0.000000492 0.000000068 30 6 -0.000000243 -0.000000401 0.000000067 31 6 -0.000000613 -0.000000493 -0.000000186 32 1 0.000000190 0.000000321 -0.000000028 33 1 0.000001256 -0.000000662 0.000000862 34 1 -0.000000094 0.000000951 -0.000000427 35 1 0.000001489 0.000001586 0.000000106 36 1 0.000000367 -0.000000568 0.000000400 37 1 -0.000001558 0.000000176 -0.000000807 38 1 -0.000001571 0.000000041 -0.000000751 39 1 -0.000001540 -0.000000128 -0.000000674 40 1 0.000000163 -0.000000659 0.000000340 41 1 0.000000123 -0.000000503 0.000000264 42 1 0.000000613 -0.000000853 0.000000634 43 1 -0.000000145 -0.000001013 0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001942 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000022 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 160 208 210 211 224 225 226 232 DE= -6.18D-11 DEPred=-2.55D-11 R= 2.43D+00 Trust test= 2.43D+00 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00030 0.00198 0.00292 0.00346 0.00660 Eigenvalues --- 0.01016 0.01355 0.01477 0.01662 0.01827 Eigenvalues --- 0.01896 0.01917 0.01970 0.02006 0.02037 Eigenvalues --- 0.02120 0.02165 0.02169 0.02189 0.02202 Eigenvalues --- 0.02225 0.02233 0.02304 0.02317 0.02433 Eigenvalues --- 0.02475 0.02537 0.02585 0.02727 0.02808 Eigenvalues --- 0.03005 0.03325 0.03550 0.03957 0.05503 Eigenvalues --- 0.05613 0.05850 0.06344 0.06751 0.07084 Eigenvalues --- 0.07302 0.07917 0.09129 0.10083 0.12942 Eigenvalues --- 0.13037 0.13499 0.15184 0.15716 0.15829 Eigenvalues --- 0.15902 0.15910 0.16001 0.16012 0.16111 Eigenvalues --- 0.16362 0.17397 0.19552 0.20334 0.21199 Eigenvalues --- 0.21839 0.22092 0.22646 0.22923 0.23726 Eigenvalues --- 0.24051 0.24250 0.24392 0.24571 0.24976 Eigenvalues --- 0.25066 0.25649 0.25941 0.26459 0.28247 Eigenvalues --- 0.28712 0.29637 0.30415 0.31693 0.31885 Eigenvalues --- 0.33008 0.33879 0.34419 0.34887 0.34940 Eigenvalues --- 0.35168 0.35327 0.35375 0.35408 0.35480 Eigenvalues --- 0.35483 0.35585 0.35759 0.35807 0.35969 Eigenvalues --- 0.36002 0.36184 0.36330 0.40008 0.41596 Eigenvalues --- 0.42537 0.42836 0.43463 0.46120 0.46692 Eigenvalues --- 0.46927 0.47213 0.48070 0.48655 0.49433 Eigenvalues --- 0.50540 0.51104 0.51667 0.52521 0.53874 Eigenvalues --- 0.55062 0.55332 0.56860 0.60105 0.61087 Eigenvalues --- 0.64665 0.66609 1.35310 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-5.86778752D-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: 0.70978 0.29022 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 3.29531 -0.00000 -0.00000 0.00000 0.00000 3.29531 R2 3.24083 -0.00000 0.00000 -0.00000 -0.00000 3.24083 R3 2.54101 -0.00000 0.00000 -0.00000 -0.00000 2.54101 R4 2.55794 -0.00000 -0.00000 0.00000 -0.00000 2.55794 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60610 -0.00000 0.00000 -0.00000 0.00000 2.60610 R7 2.55824 -0.00000 -0.00000 0.00000 0.00000 2.55824 R8 2.49689 -0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56053 0.00000 -0.00000 0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53144 0.00000 -0.00000 0.00000 0.00000 2.53144 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 0.00000 -0.00000 0.00000 -0.00000 2.45495 R14 2.60338 0.00000 -0.00000 0.00000 0.00000 2.60338 R15 2.18740 0.00000 -0.00000 0.00000 0.00000 2.18740 R16 2.04202 -0.00000 0.00000 -0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 -0.00000 0.00000 2.04069 R18 2.86523 0.00000 -0.00000 0.00000 0.00000 2.86524 R19 2.05061 0.00000 0.00000 -0.00000 0.00000 2.05061 R20 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96306 0.00000 -0.00000 -0.00000 -0.00000 2.96306 R22 2.77293 0.00000 0.00000 -0.00000 0.00000 2.77293 R23 2.79377 0.00000 0.00000 0.00000 0.00000 2.79377 R24 2.77556 -0.00000 0.00000 -0.00000 -0.00000 2.77556 R25 2.98648 -0.00000 -0.00000 0.00000 0.00000 2.98648 R26 2.54024 0.00000 0.00000 -0.00000 -0.00000 2.54024 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73281 0.00000 -0.00000 0.00000 0.00000 2.73281 R29 2.54925 0.00000 -0.00000 0.00000 -0.00000 2.54925 R30 2.05726 0.00000 -0.00000 0.00000 0.00000 2.05726 R31 2.51985 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 0.00000 0.00000 1.79678 A4 1.79616 0.00000 0.00000 0.00000 0.00000 1.79616 A5 1.90786 -0.00000 0.00000 -0.00000 -0.00000 1.90786 A6 2.09492 0.00000 0.00000 -0.00000 0.00000 2.09492 A7 2.28028 0.00000 -0.00000 0.00000 -0.00000 2.28028 A8 1.95486 -0.00000 0.00000 -0.00000 -0.00000 1.95486 A9 1.99789 0.00000 0.00000 -0.00000 -0.00000 1.99789 A10 2.15941 0.00000 -0.00000 0.00000 0.00000 2.15941 A11 2.12589 -0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 0.00000 0.00000 -0.00000 0.00000 1.92604 A13 2.21201 0.00000 -0.00000 0.00000 0.00000 2.21201 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93105 -0.00000 -0.00000 0.00000 0.00000 1.93105 A16 1.88965 -0.00000 -0.00000 0.00000 0.00000 1.88965 A17 1.90190 0.00000 -0.00000 0.00000 0.00000 1.90190 A18 1.96151 0.00000 -0.00000 0.00000 0.00000 1.96151 A19 1.87389 -0.00000 0.00000 -0.00000 -0.00000 1.87389 A20 1.90506 -0.00000 0.00000 -0.00000 -0.00000 1.90506 A21 1.97114 -0.00000 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 3.14184 D1 0.00921 -0.00000 -0.00000 0.00000 -0.00000 0.00921 D2 3.12518 0.00000 -0.00000 -0.00000 -0.00000 3.12518 D3 -0.00784 0.00000 0.00000 -0.00000 0.00000 -0.00784 D4 3.14003 0.00000 0.00000 -0.00000 0.00000 3.14003 D5 -0.81324 0.00000 -0.00000 0.00000 -0.00000 -0.81324 D6 1.73356 0.00000 -0.00000 0.00000 -0.00000 1.73356 D7 2.95455 -0.00000 -0.00000 0.00000 -0.00000 2.95455 D8 -0.00820 -0.00000 0.00000 -0.00000 -0.00000 -0.00820 D9 3.13399 -0.00000 0.00000 -0.00000 -0.00000 3.13399 D10 0.00769 0.00000 -0.00000 0.00000 0.00000 0.00769 D11 -3.13187 0.00000 0.00000 -0.00000 -0.00000 -3.13187 D12 -0.00009 -0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D13 3.12650 -0.00000 0.00000 -0.00000 -0.00000 3.12650 D14 0.00525 0.00000 0.00000 0.00000 0.00000 0.00525 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00506 0.00000 0.00000 -0.00000 0.00000 -0.00506 D17 3.13459 0.00000 -0.00000 0.00000 0.00000 3.13459 D18 -3.12954 0.00000 -0.00000 0.00000 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-0.00000 0.00010 D92 -3.14133 -0.00000 -0.00000 -0.00000 -0.00000 -3.14133 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D95 0.00014 -0.00000 0.00000 -0.00000 0.00000 0.00014 D96 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D100 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D104 0.00019 0.00000 0.00000 -0.00000 0.00000 0.00019 D105 0.00013 0.00000 -0.00000 0.00000 -0.00000 0.00013 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 -0.00000 -0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00005 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 0.000013 0.000004 NO Predicted change in Energy=-3.552966D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733013 5.276209 7.319074 2 9 0 -1.124212 7.878415 3.771809 3 9 0 3.834150 9.718472 3.960916 4 8 0 3.139142 5.677425 4.877607 5 1 0 3.376322 5.429708 3.957937 6 7 0 5.318605 7.406525 0.969541 7 7 0 4.495085 6.001975 2.519036 8 7 0 4.997053 7.113099 3.110124 9 7 0 2.016969 7.547542 8.471805 10 7 0 -0.448149 9.374185 15.437713 11 6 0 4.708247 6.228167 1.237132 12 6 0 5.478255 7.936427 2.169353 13 6 0 4.934063 7.260088 4.554956 14 6 0 3.530431 6.987303 5.059258 15 6 0 2.380814 8.044516 4.920498 16 6 0 1.044593 7.520271 4.566456 17 6 0 0.090861 8.347831 4.105460 18 6 0 0.283466 9.778362 4.193804 19 6 0 1.558935 10.217531 4.182588 20 6 0 2.589600 9.395875 4.384309 21 6 0 3.039591 7.615152 6.291357 22 6 0 2.290493 6.927908 7.363243 23 6 0 1.090025 5.482128 8.895555 24 6 0 1.333206 6.743668 9.357345 25 6 0 0.942606 7.293540 10.668629 26 6 0 0.246637 6.522433 11.606416 27 6 0 -0.113183 7.052122 12.832588 28 6 0 0.221095 8.374178 13.142838 29 6 0 0.916081 9.154772 12.215171 30 6 0 1.270774 8.614326 10.991106 31 6 0 -0.149289 8.927529 14.412509 32 1 0 4.413392 5.519016 0.476975 33 1 0 5.925086 8.892317 2.399083 34 1 0 0.837687 6.466687 4.694722 35 1 0 -0.579331 10.398591 4.430597 36 1 0 3.646646 8.420315 6.691224 37 1 0 0.580448 4.667280 9.387233 38 1 0 -0.020261 5.496186 11.383071 39 1 0 -0.652127 6.446669 13.551898 40 1 0 1.174987 10.179343 12.455906 41 1 0 1.809049 9.212602 10.267111 42 1 0 5.278736 8.256705 4.810833 43 1 0 5.595410 6.522608 5.016214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245789 0.000000 3 F 5.951950 5.292157 0.000000 4 O 2.845863 4.923752 4.201597 0.000000 5 H 3.744498 5.126950 4.313132 0.981535 0.000000 6 N 7.596795 7.041682 4.061654 4.797169 4.075633 7 N 5.585351 6.055326 4.040817 2.739849 1.910382 8 N 5.634127 6.204306 2.977274 2.938875 2.485832 9 N 2.562884 5.662725 5.325712 4.204149 5.167984 10 N 9.352174 11.780819 12.254529 11.749490 12.726771 11 C 6.837271 6.570045 4.512790 4.002308 3.132786 12 C 6.900959 6.794395 3.014708 4.231924 3.728378 13 C 4.671494 6.139898 2.757959 2.414678 2.476546 14 C 3.356386 4.910938 2.959372 1.379088 1.913834 15 C 3.719723 3.692192 2.415598 2.485965 2.958848 16 C 3.617547 2.337401 3.602832 2.807139 3.190252 17 C 4.739076 1.344647 3.988955 4.125444 4.396755 18 C 5.669029 2.401965 3.558818 5.043824 5.341553 19 C 5.855298 3.583222 2.339830 4.857228 5.126072 20 C 5.130130 4.058354 1.353601 3.791069 4.065858 21 C 2.869496 4.873878 3.238245 2.400704 3.214716 22 C 1.743802 5.045995 4.663256 2.909003 3.875531 23 C 1.714972 6.074357 7.058860 4.514524 5.441505 24 C 2.543193 6.206832 6.650235 4.946344 5.920677 25 C 3.989221 7.223568 7.696410 6.400979 7.377684 26 C 4.705708 8.068394 9.029872 7.372754 8.335959 27 C 6.079567 9.154379 10.069629 8.703397 9.673071 28 C 6.767535 9.480074 9.958362 9.170687 10.148288 29 C 6.299396 8.779649 8.773004 8.418656 9.386735 30 C 4.984026 7.641712 7.563968 7.034988 8.002536 31 C 8.197073 10.736647 11.212902 10.596759 11.574228 32 H 7.352395 6.862051 5.487148 4.584143 3.633261 33 H 7.406486 7.252929 2.737493 4.923424 4.573389 34 H 3.017627 2.587236 4.482340 2.439893 2.839515 35 H 6.318943 2.661237 4.490209 6.026298 6.368705 36 H 3.733844 5.619406 3.029018 3.327192 4.060500 37 H 2.444684 6.689562 8.096050 5.282427 6.154304 38 H 4.431527 8.051399 9.368702 7.234344 8.165403 39 H 6.775467 9.895599 11.082342 9.497830 10.454984 40 H 7.123143 9.273302 8.913384 9.030824 9.981001 41 H 4.918526 7.250725 6.642668 6.581289 7.521456 42 H 5.267522 6.497723 2.223949 3.351866 3.512623 43 H 4.666347 6.967071 3.798583 2.601307 2.690489 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197845 6.630633 6.149574 0.000000 10 N 15.698890 14.237260 13.664998 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830979 15.431862 12 C 1.321300 2.197955 1.339581 7.200878 14.602698 13 C 3.608950 2.433212 1.453655 4.892216 12.323636 14 C 4.483202 2.890356 2.442524 3.774906 11.368317 15 C 4.964647 3.795937 3.315071 3.604323 10.971912 16 C 5.587300 4.289877 4.231859 4.024675 11.128769 17 C 6.168415 5.236121 5.156159 4.838938 11.391396 18 C 6.432272 5.899465 5.522309 5.126684 11.274932 19 C 5.688633 5.399935 4.754822 5.073068 11.463745 20 C 4.802669 4.316095 3.553934 4.522374 11.463251 21 C 5.793027 4.353298 3.768813 2.409291 9.945569 22 C 7.090696 5.402215 5.044679 1.299104 8.870258 23 C 9.187268 7.247391 7.169111 2.303199 7.766203 24 C 9.310104 7.570340 7.251759 1.377652 6.860300 25 C 10.641167 8.983547 8.579166 2.458619 5.385856 26 C 11.817343 10.044933 9.752042 3.743088 4.826390 27 C 13.052273 11.344968 10.983831 4.878465 3.505831 28 C 13.232918 11.694422 11.182819 5.072183 2.591206 29 C 12.202573 10.805759 10.184529 4.219944 3.506286 30 C 10.875454 9.433798 8.845830 2.835792 4.827462 31 C 14.591940 13.098999 12.550733 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589241 16.196313 33 H 2.149183 3.226975 2.128954 7.345731 14.520888 34 H 5.902449 4.280903 4.497680 4.101867 11.203516 35 H 7.464384 6.980974 6.605616 5.585751 11.055461 36 H 6.046559 4.896465 4.044340 2.566720 9.704549 37 H 10.040475 8.017351 8.055465 3.346268 7.734421 38 H 11.857255 9.960687 9.809663 4.102906 5.626907 39 H 13.960182 12.182594 11.890669 5.843230 3.488302 40 H 12.521768 11.278956 10.552425 4.848543 3.489129 41 H 10.100679 8.806565 8.111334 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954266 12.123388 43 H 4.151324 2.778070 2.083239 5.079059 12.379973 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070895 3.611981 1.516217 0.000000 15 C 4.720515 4.144228 2.695928 1.567984 0.000000 16 C 5.116278 5.057337 3.898180 2.589653 1.478400 17 C 5.834427 5.739493 4.984158 3.819870 2.449525 18 C 6.397225 5.871709 5.300961 4.368273 2.816590 19 C 5.874428 4.961615 4.502956 3.884549 2.437619 20 C 4.942445 3.921779 3.176037 2.672440 1.468761 21 C 5.500303 4.800127 2.594259 1.467374 1.580378 22 C 6.623022 6.177009 3.871083 2.617121 2.687373 23 C 8.502915 8.397735 6.064535 4.789396 4.902351 24 C 8.808774 8.382800 6.024600 4.833291 4.740812 25 C 10.211181 9.655212 7.301359 6.185116 5.972722 26 C 11.292237 10.882435 8.499364 7.339257 7.181431 27 C 12.584900 12.072728 9.697275 8.585149 8.355001 28 C 12.902935 12.175662 9.859259 8.844173 8.507640 29 C 11.977599 11.100282 8.855106 7.920848 7.522656 30 C 10.613670 9.797234 7.528458 6.552868 6.197512 31 C 14.299398 13.510974 11.215711 10.236607 9.863032 32 H 1.080589 3.137188 4.464567 4.892116 5.500402 33 H 3.150956 1.079889 2.879945 4.054625 4.431497 34 H 5.195485 5.483840 4.174844 2.766731 2.218504 35 H 7.453130 6.918803 6.345327 5.377941 3.813677 36 H 5.973243 4.902679 2.750856 2.174935 2.208851 37 H 9.268185 9.315237 7.001966 5.728549 5.882071 38 H 11.217606 11.003684 8.618575 7.404152 7.350102 39 H 13.432603 13.013966 10.621306 9.482142 9.287244 40 H 12.407926 11.373741 9.223758 8.393309 7.924259 41 H 9.942471 8.981391 6.797554 5.919193 5.502509 42 H 4.148706 2.668296 1.085134 2.174779 2.907748 43 H 3.892970 3.180759 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344238 0.000000 18 C 2.411879 1.446141 0.000000 19 C 2.772565 2.378438 1.349006 0.000000 20 C 2.436824 2.723940 2.345387 1.333446 0.000000 21 C 2.638997 3.742990 4.083557 3.662189 2.647697 22 C 3.118522 4.179439 4.711538 4.633936 3.879997 23 C 4.785101 5.670590 6.419862 6.697460 6.157717 24 C 4.861998 5.630191 6.080582 6.236728 5.774410 25 C 6.107235 6.701655 6.966503 7.141310 6.828256 26 C 7.154960 7.721444 8.096249 8.395778 8.118188 27 C 8.359937 8.825150 9.067431 9.361532 9.174510 28 C 8.658038 9.038355 9.058743 9.245206 9.130471 29 C 7.822464 8.191432 8.070402 8.128044 8.011316 30 C 6.521061 6.991090 6.966568 7.000658 6.782322 31 C 10.017509 10.326131 10.263192 10.451478 10.406039 32 H 5.663716 6.312873 7.000938 6.629897 5.798578 33 H 5.513550 6.102980 5.986149 4.899016 3.914098 34 H 1.081342 2.108004 3.394890 3.853740 3.427200 35 H 3.307615 2.181855 1.088657 2.160202 3.324110 36 H 3.477844 4.397162 4.403678 3.725826 2.718625 37 H 5.620932 6.456259 7.292672 7.671444 7.171161 38 H 7.190068 7.817151 8.373461 8.753965 8.426246 39 H 9.207043 9.664452 9.977446 10.338866 10.161264 40 H 8.326529 8.617408 8.319731 8.282310 8.231988 41 H 5.995485 6.454916 6.287491 6.172022 5.937189 42 H 4.304651 5.236401 5.258221 4.251641 2.951455 43 H 4.680550 5.870346 6.284349 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447337 6.306966 5.211373 4.269112 2.794650 29 C 6.478526 5.512634 4.953627 3.762258 2.420058 30 C 5.120030 4.128586 3.772886 2.484439 1.398628 31 C 8.822947 7.722898 6.621440 5.702782 4.228332 32 H 6.331520 7.342504 9.050891 9.478833 10.911695 33 H 5.010692 6.458488 8.787000 8.609266 9.786041 34 H 2.952389 3.073171 4.322040 4.697053 6.031771 35 H 4.930168 5.374192 6.847935 6.425660 7.132368 36 H 1.084756 2.125568 4.475302 3.907857 4.939757 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228584 6.869501 5.064283 4.650165 3.402000 40 H 6.932063 6.144216 5.894671 4.629253 3.402384 41 H 4.457881 3.726132 4.039133 2.673899 2.143534 42 H 2.759947 4.148505 6.475225 6.207033 7.351427 43 H 3.058080 4.073732 6.035759 6.087747 7.361570 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433683 2.452539 3.717616 32 H 11.926154 13.247697 13.643731 12.776351 11.401927 33 H 11.074120 12.194468 12.175067 11.023366 9.775621 34 H 6.937144 8.214119 8.682705 7.986808 6.666661 35 H 8.197512 9.055915 8.980093 8.023897 7.046046 36 H 6.270656 7.329708 7.304783 6.205594 4.916441 37 H 2.911666 4.247242 5.289121 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631898 9.740245 9.747607 8.640804 7.374783 43 H 8.487647 9.693510 9.917338 8.980500 7.666623 31 32 33 34 35 31 C 0.000000 32 H 15.054405 0.000000 33 H 13.461860 4.166399 0.000000 34 H 10.072996 5.610092 6.085661 0.000000 35 H 10.098887 8.023008 6.978779 4.187789 0.000000 36 H 8.618853 6.900893 4.882269 3.961431 5.184872 37 H 6.628396 9.737023 9.759628 5.032266 7.665589 38 H 4.579111 11.772881 11.295703 6.812632 8.525434 39 H 2.673605 14.052531 13.176730 8.981621 9.940881 40 H 2.673769 13.255214 11.196409 8.610085 8.217742 41 H 4.593547 10.782947 8.885393 6.287695 6.416839 42 H 11.050142 5.198662 2.576492 4.789631 6.248936 43 H 11.272780 4.796775 3.545924 4.768901 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634016 2.243057 0.000000 39 H 8.333281 4.693602 2.450813 0.000000 40 H 6.514203 6.336645 4.950915 4.297953 0.000000 41 H 4.097737 4.789948 4.289929 4.949505 2.475368 42 H 2.495267 7.476718 8.882238 10.717163 8.887319 43 H 3.194469 6.906367 8.551385 10.578062 9.394726 41 42 43 41 H 0.000000 42 H 6.536317 0.000000 43 H 7.010315 1.774698 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): 0.3202118 0.0637647 0.0616383 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 2859.4096999461 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000023 -0.000014 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 1676 193. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1676 193. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000001027 0.000000109 -0.000000535 2 9 0.000000587 0.000001910 -0.000000495 3 9 0.000001369 -0.000000101 0.000000666 4 8 -0.000000446 0.000000017 -0.000000170 5 1 -0.000000387 0.000000071 -0.000000238 6 7 0.000000884 -0.000000138 0.000000482 7 7 0.000000066 -0.000000141 0.000000072 8 7 0.000000415 -0.000000404 0.000000388 9 7 -0.000000201 -0.000000259 0.000000010 10 7 -0.000000651 -0.000000516 0.000000044 11 6 0.000000382 0.000000067 0.000000143 12 6 0.000000879 -0.000000419 0.000000563 13 6 0.000000243 -0.000000666 0.000000388 14 6 0.000000048 -0.000000228 0.000000086 15 6 0.000000447 0.000000293 0.000000104 16 6 0.000000373 0.000000872 -0.000000162 17 6 0.000000800 0.000001385 -0.000000166 18 6 0.000001311 0.000001266 0.000000094 19 6 0.000001495 0.000000762 0.000000396 20 6 0.000001100 0.000000297 0.000000463 21 6 0.000000130 -0.000000225 0.000000115 22 6 -0.000000374 -0.000000137 -0.000000086 23 6 -0.000001199 0.000000042 -0.000000580 24 6 -0.000000716 -0.000000118 -0.000000322 25 6 -0.000000732 -0.000000230 -0.000000252 26 6 -0.000001188 -0.000000128 -0.000000456 27 6 -0.000001119 -0.000000137 -0.000000447 28 6 -0.000000685 -0.000000360 -0.000000094 29 6 -0.000000282 -0.000000570 0.000000151 30 6 -0.000000265 -0.000000356 0.000000074 31 6 -0.000000609 -0.000000637 -0.000000403 32 1 0.000000214 0.000000317 -0.000000028 33 1 0.000001238 -0.000000652 0.000000843 34 1 -0.000000093 0.000000972 -0.000000425 35 1 0.000001518 0.000001581 0.000000080 36 1 0.000000380 -0.000000554 0.000000402 37 1 -0.000001589 0.000000168 -0.000000811 38 1 -0.000001538 0.000000014 -0.000000744 39 1 -0.000001488 -0.000000143 -0.000000672 40 1 0.000000140 -0.000000664 0.000000314 41 1 0.000000090 -0.000000489 0.000000237 42 1 0.000000605 -0.000000855 0.000000623 43 1 -0.000000128 -0.000001017 0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001910 RMS 0.000000652 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 0.000000039 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 160 208 210 211 224 225 226 233 DE= -1.23D-11 DEPred=-3.55D-12 R= 3.46D+00 Trust test= 3.46D+00 RLast= 4.69D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00065 0.00204 0.00292 0.00340 0.00680 Eigenvalues --- 0.01016 0.01301 0.01487 0.01656 0.01837 Eigenvalues --- 0.01897 0.01932 0.01967 0.01998 0.02040 Eigenvalues --- 0.02121 0.02159 0.02169 0.02187 0.02208 Eigenvalues --- 0.02227 0.02233 0.02307 0.02314 0.02436 Eigenvalues --- 0.02458 0.02542 0.02574 0.02699 0.02803 Eigenvalues --- 0.03108 0.03308 0.03465 0.03903 0.05459 Eigenvalues --- 0.05589 0.05872 0.06378 0.06761 0.07126 Eigenvalues --- 0.07163 0.07823 0.09085 0.09992 0.12798 Eigenvalues --- 0.13020 0.13586 0.15209 0.15686 0.15823 Eigenvalues --- 0.15889 0.15908 0.16001 0.16012 0.16092 Eigenvalues --- 0.16372 0.17395 0.19601 0.20212 0.21163 Eigenvalues --- 0.21761 0.22080 0.22589 0.22829 0.23719 Eigenvalues --- 0.24002 0.24252 0.24344 0.24450 0.24975 Eigenvalues --- 0.25074 0.25643 0.25934 0.26009 0.28211 Eigenvalues --- 0.28696 0.29624 0.30433 0.31670 0.31693 Eigenvalues --- 0.32800 0.33212 0.34429 0.34890 0.34916 Eigenvalues --- 0.35074 0.35274 0.35354 0.35404 0.35473 Eigenvalues --- 0.35486 0.35566 0.35632 0.35784 0.35928 Eigenvalues --- 0.35994 0.36096 0.36308 0.39990 0.41340 Eigenvalues --- 0.42288 0.42805 0.43445 0.46118 0.46513 Eigenvalues --- 0.46894 0.47139 0.47982 0.48518 0.49205 Eigenvalues --- 0.50566 0.50960 0.51514 0.52287 0.53843 Eigenvalues --- 0.54881 0.55317 0.56819 0.60223 0.60887 Eigenvalues --- 0.64656 0.66107 1.34764 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-3.67218748D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.17944 0.82056 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000873 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 -0.00000 0.00000 -0.00000 3.29531 R2 3.24083 0.00000 0.00000 -0.00000 0.00000 3.24083 R3 2.54101 0.00000 0.00000 -0.00000 0.00000 2.54101 R4 2.55794 0.00000 0.00000 -0.00000 -0.00000 2.55794 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60610 -0.00000 -0.00000 0.00000 -0.00000 2.60610 R7 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R8 2.49689 -0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 -0.00000 0.00000 2.49263 R11 2.53144 0.00000 -0.00000 0.00000 0.00000 2.53144 R12 2.74701 0.00000 -0.00000 0.00000 0.00000 2.74701 R13 2.45495 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-0.00000 -0.00022 D109 -0.00026 0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-9.477403D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733000 5.276213 7.319070 2 9 0 -1.124211 7.878419 3.771798 3 9 0 3.834153 9.718472 3.960919 4 8 0 3.139138 5.677426 4.877607 5 1 0 3.376320 5.429708 3.957938 6 7 0 5.318611 7.406522 0.969544 7 7 0 4.495088 6.001972 2.519039 8 7 0 4.997054 7.113097 3.110128 9 7 0 2.016966 7.547542 8.471805 10 7 0 -0.448136 9.374180 15.437719 11 6 0 4.708253 6.228164 1.237135 12 6 0 5.478258 7.936425 2.169356 13 6 0 4.934062 7.260087 4.554959 14 6 0 3.530429 6.987304 5.059258 15 6 0 2.380812 8.044518 4.920497 16 6 0 1.044592 7.520273 4.566452 17 6 0 0.090862 8.347834 4.105452 18 6 0 0.283467 9.778365 4.193795 19 6 0 1.558937 10.217533 4.182583 20 6 0 2.589600 9.395876 4.384307 21 6 0 3.039587 7.615153 6.291356 22 6 0 2.290487 6.927910 7.363242 23 6 0 1.090014 5.482131 8.895552 24 6 0 1.333201 6.743669 9.357344 25 6 0 0.942604 7.293540 10.668629 26 6 0 0.246649 6.522429 11.606423 27 6 0 -0.113169 7.052116 12.832596 28 6 0 0.221100 8.374175 13.142842 29 6 0 0.916074 9.154774 12.215169 30 6 0 1.270763 8.614330 10.991103 31 6 0 -0.149281 8.927525 14.412514 32 1 0 4.413400 5.519012 0.476978 33 1 0 5.925088 8.892315 2.399087 34 1 0 0.837684 6.466690 4.694718 35 1 0 -0.579329 10.398595 4.430584 36 1 0 3.646642 8.420315 6.691224 37 1 0 0.580433 4.667285 9.387228 38 1 0 -0.020241 5.496178 11.383081 39 1 0 -0.652103 6.446659 13.551910 40 1 0 1.174973 10.179347 12.455901 41 1 0 1.809029 9.212609 10.267104 42 1 0 5.278735 8.256703 4.810836 43 1 0 5.595407 6.522607 5.016218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245785 0.000000 3 F 5.951948 5.292157 0.000000 4 O 2.845863 4.923751 4.201597 0.000000 5 H 3.744498 5.126949 4.313133 0.981535 0.000000 6 N 7.596795 7.041680 4.061656 4.797169 4.075633 7 N 5.585352 6.055326 4.040820 2.739850 1.910382 8 N 5.634127 6.204306 2.977275 2.938875 2.485832 9 N 2.562884 5.662732 5.325711 4.204148 5.167984 10 N 9.352174 11.780836 12.254530 11.749489 12.726771 11 C 6.837271 6.570045 4.512793 4.002308 3.132786 12 C 6.900959 6.794393 3.014709 4.231924 3.728377 13 C 4.671495 6.139897 2.757959 2.414678 2.476546 14 C 3.356386 4.910937 2.959371 1.379088 1.913834 15 C 3.719722 3.692192 2.415597 2.485965 2.958849 16 C 3.617543 2.337401 3.602832 2.807139 3.190252 17 C 4.739073 1.344647 3.988956 4.125444 4.396754 18 C 5.669027 2.401965 3.558818 5.043823 5.341552 19 C 5.855296 3.583222 2.339830 4.857228 5.126072 20 C 5.130129 4.058354 1.353601 3.791069 4.065859 21 C 2.869496 4.873878 3.238244 2.400704 3.214716 22 C 1.743802 5.045997 4.663255 2.909003 3.875531 23 C 1.714972 6.074358 7.058859 4.514524 5.441505 24 C 2.543192 6.206838 6.650234 4.946344 5.920676 25 C 3.989221 7.223578 7.696410 6.400978 7.377684 26 C 4.705708 8.068414 9.029874 7.372753 8.335958 27 C 6.079567 9.154400 10.069631 8.703397 9.673070 28 C 6.767535 9.480089 9.958363 9.170687 10.148288 29 C 6.299396 8.779655 8.773004 8.418656 9.386735 30 C 4.984026 7.641716 7.563966 7.034988 8.002536 31 C 8.197073 10.736663 11.212903 10.596758 11.574227 32 H 7.352395 6.862053 5.487151 4.584144 3.633262 33 H 7.406486 7.252926 2.737492 4.923423 4.573389 34 H 3.017623 2.587236 4.482340 2.439892 2.839515 35 H 6.318941 2.661237 4.490209 6.026298 6.368704 36 H 3.733845 5.619407 3.029016 3.327192 4.060500 37 H 2.444684 6.689562 8.096049 5.282427 6.154304 38 H 4.431526 8.051425 9.368704 7.234343 8.165402 39 H 6.775467 9.895626 11.082345 9.497829 10.454983 40 H 7.123143 9.273304 8.913382 9.030824 9.981001 41 H 4.918526 7.250720 6.642665 6.581290 7.521457 42 H 5.267523 6.497723 2.223948 3.351865 3.512623 43 H 4.666349 6.967070 3.798582 2.601307 2.690489 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197845 6.630634 6.149574 0.000000 10 N 15.698890 14.237260 13.664996 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830980 15.431862 12 C 1.321300 2.197955 1.339581 7.200877 14.602697 13 C 3.608950 2.433212 1.453655 4.892214 12.323632 14 C 4.483202 2.890357 2.442524 3.774906 11.368316 15 C 4.964647 3.795939 3.315072 3.604325 10.971915 16 C 5.587300 4.289879 4.231859 4.024679 11.128777 17 C 6.168414 5.236123 5.156158 4.838945 11.391409 18 C 6.432270 5.899466 5.522308 5.126691 11.274948 19 C 5.688633 5.399936 4.754822 5.073073 11.463756 20 C 4.802669 4.316097 3.553934 4.522376 11.463256 21 C 5.793027 4.353299 3.768813 2.409291 9.945569 22 C 7.090696 5.402215 5.044679 1.299104 8.870258 23 C 9.187268 7.247391 7.169111 2.303199 7.766203 24 C 9.310104 7.570341 7.251759 1.377652 6.860300 25 C 10.641168 8.983547 8.579165 2.458619 5.385856 26 C 11.817343 10.044932 9.752040 3.743088 4.826390 27 C 13.052273 11.344968 10.983828 4.878465 3.505831 28 C 13.232919 11.694422 11.182818 5.072183 2.591206 29 C 12.202573 10.805760 10.184529 4.219944 3.506286 30 C 10.875454 9.433798 8.845831 2.835792 4.827462 31 C 14.591940 13.098999 12.550731 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589243 16.196315 33 H 2.149183 3.226976 2.128954 7.345730 14.520886 34 H 5.902449 4.280905 4.497680 4.101870 11.203522 35 H 7.464382 6.980975 6.605616 5.585760 11.055481 36 H 6.046559 4.896465 4.044340 2.566719 9.704548 37 H 10.040475 8.017352 8.055466 3.346268 7.734421 38 H 11.857255 9.960686 9.809661 4.102906 5.626907 39 H 13.960182 12.182593 11.890666 5.843230 3.488303 40 H 12.521769 11.278957 10.552426 4.848543 3.489128 41 H 10.100679 8.806566 8.111335 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954265 12.123385 43 H 4.151324 2.778069 2.083239 5.079056 12.379966 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070896 3.611981 1.516217 0.000000 15 C 4.720517 4.144228 2.695929 1.567984 0.000000 16 C 5.116279 5.057336 3.898180 2.589653 1.478400 17 C 5.834427 5.739491 4.984158 3.819870 2.449525 18 C 6.397226 5.871707 5.300961 4.368273 2.816590 19 C 5.874429 4.961614 4.502956 3.884549 2.437620 20 C 4.942447 3.921779 3.176037 2.672440 1.468761 21 C 5.500304 4.800127 2.594259 1.467374 1.580378 22 C 6.623022 6.177009 3.871083 2.617121 2.687374 23 C 8.502915 8.397735 6.064534 4.789396 4.902351 24 C 8.808775 8.382799 6.024598 4.833291 4.740813 25 C 10.211181 9.655211 7.301357 6.185116 5.972725 26 C 11.292238 10.882433 8.499360 7.339256 7.181436 27 C 12.584900 12.072727 9.697271 8.585149 8.355006 28 C 12.902936 12.175661 9.859256 8.844172 8.507643 29 C 11.977600 11.100282 8.855105 7.920848 7.522657 30 C 10.613671 9.797233 7.528458 6.552868 6.197512 31 C 14.299399 13.510973 11.215708 10.236606 9.863035 32 H 1.080589 3.137188 4.464567 4.892117 5.500404 33 H 3.150956 1.079889 2.879946 4.054624 4.431496 34 H 5.195486 5.483840 4.174844 2.766731 2.218504 35 H 7.453130 6.918801 6.345328 5.377941 3.813677 36 H 5.973243 4.902679 2.750856 2.174934 2.208851 37 H 9.268185 9.315237 7.001966 5.728550 5.882071 38 H 11.217606 11.003682 8.618570 7.404151 7.350108 39 H 13.432604 13.013964 10.621300 9.482141 9.287251 40 H 12.407927 11.373741 9.223758 8.393309 7.924258 41 H 9.942472 8.981392 6.797556 5.919193 5.502507 42 H 4.148706 2.668296 1.085134 2.174779 2.907749 43 H 3.892969 3.180759 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446140 0.000000 19 C 2.772565 2.378439 1.349006 0.000000 20 C 2.436825 2.723940 2.345387 1.333446 0.000000 21 C 2.638997 3.742991 4.083558 3.662190 2.647697 22 C 3.118523 4.179441 4.711541 4.633937 3.879997 23 C 4.785101 5.670592 6.419864 6.697462 6.157717 24 C 4.862001 5.630197 6.080588 6.236733 5.774412 25 C 6.107240 6.701664 6.966513 7.141316 6.828259 26 C 7.154970 7.721460 8.096267 8.395791 8.118194 27 C 8.359947 8.825166 9.067449 9.361545 9.174517 28 C 8.658045 9.038367 9.058757 9.245216 9.130476 29 C 7.822467 8.191437 8.070409 8.128049 8.011318 30 C 6.521062 6.991093 6.966572 7.000661 6.782322 31 C 10.017516 10.326144 10.263207 10.451489 10.406044 32 H 5.663719 6.312874 7.000940 6.629899 5.798581 33 H 5.513548 6.102977 5.986146 4.899013 3.914096 34 H 1.081342 2.108004 3.394889 3.853740 3.427200 35 H 3.307615 2.181855 1.088657 2.160202 3.324110 36 H 3.477844 4.397163 4.403680 3.725827 2.718625 37 H 5.620931 6.456259 7.292673 7.671444 7.171160 38 H 7.190081 7.817172 8.373482 8.753981 8.426254 39 H 9.207056 9.664473 9.977468 10.338882 10.161272 40 H 8.326529 8.617410 8.319734 8.282312 8.231988 41 H 5.995481 6.454912 6.287487 6.172019 5.937185 42 H 4.304651 5.236401 5.258221 4.251641 2.951454 43 H 4.680550 5.870346 6.284349 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365237 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447337 6.306966 5.211372 4.269112 2.794650 29 C 6.478526 5.512634 4.953627 3.762258 2.420057 30 C 5.120030 4.128586 3.772886 2.484439 1.398628 31 C 8.822947 7.722898 6.621440 5.702782 4.228332 32 H 6.331521 7.342505 9.050891 9.478834 10.911697 33 H 5.010691 6.458487 8.786999 8.609265 9.786039 34 H 2.952388 3.073171 4.322040 4.697056 6.031775 35 H 4.930170 5.374196 6.847938 6.425668 7.132381 36 H 1.084756 2.125568 4.475303 3.907857 4.939756 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228584 6.869501 5.064282 4.650165 3.402000 40 H 6.932063 6.144216 5.894671 4.629253 3.402384 41 H 4.457881 3.726132 4.039134 2.673899 2.143534 42 H 2.759947 4.148505 6.475225 6.207031 7.351425 43 H 3.058079 4.073732 6.035759 6.087745 7.361566 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433682 2.452539 3.717616 32 H 11.926156 13.247698 13.643732 12.776352 11.401928 33 H 11.074118 12.194466 12.175065 11.023365 9.775621 34 H 6.937153 8.214128 8.682711 7.986809 6.666662 35 H 8.197534 9.055939 8.980111 8.023907 7.046052 36 H 6.270654 7.329706 7.304782 6.205594 4.916442 37 H 2.911666 4.247242 5.289120 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631894 9.740240 9.747604 8.640804 7.374783 43 H 8.487639 9.693502 9.917333 8.980498 7.666622 31 32 33 34 35 31 C 0.000000 32 H 15.054407 0.000000 33 H 13.461858 4.166399 0.000000 34 H 10.073002 5.610095 6.085660 0.000000 35 H 10.098906 8.023009 6.978775 4.187789 0.000000 36 H 8.618852 6.900893 4.882268 3.961431 5.184874 37 H 6.628396 9.737023 9.759628 5.032264 7.665591 38 H 4.579111 11.772883 11.295700 6.812645 8.525461 39 H 2.673605 14.052533 13.176727 8.981632 9.940909 40 H 2.673769 13.255215 11.196409 8.610085 8.217747 41 H 4.593547 10.782948 8.885394 6.287691 6.416835 42 H 11.050139 5.198662 2.576492 4.789631 6.248936 43 H 11.272774 4.796774 3.545925 4.768901 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634013 2.243057 0.000000 39 H 8.333279 4.693602 2.450813 0.000000 40 H 6.514203 6.336645 4.950915 4.297953 0.000000 41 H 4.097739 4.789948 4.289929 4.949505 2.475368 42 H 2.495266 7.476719 8.882232 10.717157 8.887319 43 H 3.194468 6.906367 8.551374 10.578052 9.394726 41 42 43 41 H 0.000000 42 H 6.536319 0.000000 43 H 7.010318 1.774698 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): 0.3202116 0.0637647 0.0616382 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 2859.4095176031 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1923. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2757 154. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2464. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2816 1747. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000000981 0.000000064 -0.000000497 2 9 0.000000621 0.000001928 -0.000000460 3 9 0.000001366 -0.000000101 0.000000644 4 8 -0.000000429 0.000000010 -0.000000239 5 1 -0.000000399 0.000000078 -0.000000193 6 7 0.000000874 -0.000000129 0.000000458 7 7 0.000000071 -0.000000088 0.000000066 8 7 0.000000432 -0.000000427 0.000000392 9 7 -0.000000302 -0.000000224 -0.000000011 10 7 -0.000000693 -0.000000538 0.000000000 11 6 0.000000324 0.000000042 0.000000136 12 6 0.000000911 -0.000000429 0.000000606 13 6 0.000000252 -0.000000658 0.000000368 14 6 0.000000039 -0.000000228 0.000000100 15 6 0.000000505 0.000000263 0.000000108 16 6 0.000000356 0.000000902 -0.000000202 17 6 0.000000756 0.000001335 -0.000000179 18 6 0.000001333 0.000001317 0.000000135 19 6 0.000001474 0.000000778 0.000000411 20 6 0.000001090 0.000000287 0.000000411 21 6 0.000000118 -0.000000215 0.000000113 22 6 -0.000000349 -0.000000151 -0.000000090 23 6 -0.000001150 0.000000058 -0.000000571 24 6 -0.000000731 -0.000000120 -0.000000301 25 6 -0.000000709 -0.000000231 -0.000000247 26 6 -0.000001205 -0.000000111 -0.000000545 27 6 -0.000001211 -0.000000244 -0.000000480 28 6 -0.000000688 -0.000000413 -0.000000175 29 6 -0.000000175 -0.000000481 0.000000085 30 6 -0.000000202 -0.000000450 0.000000059 31 6 -0.000000632 -0.000000504 -0.000000156 32 1 0.000000187 0.000000318 -0.000000034 33 1 0.000001253 -0.000000658 0.000000860 34 1 -0.000000096 0.000000963 -0.000000432 35 1 0.000001531 0.000001562 0.000000100 36 1 0.000000372 -0.000000548 0.000000414 37 1 -0.000001563 0.000000166 -0.000000809 38 1 -0.000001577 0.000000044 -0.000000753 39 1 -0.000001549 -0.000000117 -0.000000674 40 1 0.000000168 -0.000000665 0.000000348 41 1 0.000000134 -0.000000507 0.000000264 42 1 0.000000607 -0.000000855 0.000000628 43 1 -0.000000133 -0.000001022 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001928 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000038 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 160 208 210 211 224 225 226 234 DE= 6.46D-11 DEPred=-9.48D-12 R=-6.81D+00 Trust test=-6.81D+00 RLast= 3.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00013 0.00199 0.00296 0.00346 0.00657 Eigenvalues --- 0.01033 0.01351 0.01469 0.01662 0.01826 Eigenvalues --- 0.01895 0.01914 0.01972 0.02011 0.02035 Eigenvalues --- 0.02120 0.02167 0.02169 0.02191 0.02202 Eigenvalues --- 0.02225 0.02234 0.02307 0.02323 0.02426 Eigenvalues --- 0.02473 0.02533 0.02591 0.02740 0.02809 Eigenvalues --- 0.02964 0.03405 0.03552 0.03978 0.05522 Eigenvalues --- 0.05619 0.05814 0.06326 0.06744 0.07049 Eigenvalues --- 0.07295 0.07951 0.09205 0.10192 0.12939 Eigenvalues --- 0.13043 0.13900 0.15137 0.15728 0.15832 Eigenvalues --- 0.15906 0.15944 0.16002 0.16013 0.16125 Eigenvalues --- 0.16364 0.17388 0.19590 0.20285 0.21223 Eigenvalues --- 0.21871 0.22099 0.22691 0.22956 0.23720 Eigenvalues --- 0.24061 0.24301 0.24425 0.24645 0.24974 Eigenvalues --- 0.25054 0.25652 0.25930 0.26692 0.28242 Eigenvalues --- 0.28769 0.29657 0.30471 0.31675 0.31969 Eigenvalues --- 0.32986 0.33970 0.34451 0.34890 0.34943 Eigenvalues --- 0.35182 0.35335 0.35373 0.35412 0.35480 Eigenvalues --- 0.35496 0.35579 0.35769 0.35891 0.35969 Eigenvalues --- 0.36003 0.36224 0.36379 0.39986 0.41661 Eigenvalues --- 0.42589 0.42840 0.43654 0.46132 0.46704 Eigenvalues --- 0.46925 0.47387 0.48074 0.48671 0.49571 Eigenvalues --- 0.50547 0.51210 0.51983 0.52862 0.54085 Eigenvalues --- 0.55093 0.55475 0.56904 0.60090 0.61138 Eigenvalues --- 0.64660 0.66801 1.39940 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-4.45703517D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48888 0.51112 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000655 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 -0.00000 0.00000 3.29531 R2 3.24083 0.00000 -0.00000 0.00000 0.00000 3.24083 R3 2.54101 -0.00000 -0.00000 0.00000 0.00000 2.54101 R4 2.55794 0.00000 0.00000 0.00000 0.00000 2.55794 R5 1.85483 -0.00000 -0.00000 0.00000 -0.00000 1.85483 R6 2.60610 -0.00000 0.00000 -0.00000 -0.00000 2.60610 R7 2.55824 0.00000 0.00000 -0.00000 0.00000 2.55824 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56053 -0.00000 -0.00000 0.00000 -0.00000 2.56053 R10 2.49263 0.00000 -0.00000 0.00000 0.00000 2.49263 R11 2.53144 0.00000 -0.00000 0.00000 0.00000 2.53144 R12 2.74701 -0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60338 -0.00000 -0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05061 0.00000 0.00000 -0.00000 0.00000 2.05061 R20 2.06492 -0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96306 0.00000 -0.00000 -0.00000 -0.00000 2.96306 R22 2.77293 0.00000 0.00000 0.00000 0.00000 2.77293 R23 2.79377 -0.00000 0.00000 -0.00000 0.00000 2.79377 R24 2.77556 0.00000 0.00000 0.00000 0.00000 2.77556 R25 2.98648 -0.00000 -0.00000 -0.00000 -0.00000 2.98648 R26 2.54024 -0.00000 -0.00000 -0.00000 -0.00000 2.54024 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73281 0.00000 0.00000 0.00000 0.00000 2.73281 R29 2.54925 -0.00000 -0.00000 -0.00000 -0.00000 2.54925 R30 2.05726 -0.00000 -0.00000 -0.00000 -0.00000 2.05726 R31 2.51985 0.00000 -0.00000 0.00000 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-0.00022 D109 -0.00026 -0.00000 0.00000 -0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 -0.00000 0.00000 0.00000 0.00000 3.14148 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-5.764950D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732997 5.276214 7.319069 2 9 0 -1.124211 7.878412 3.771796 3 9 0 3.834149 9.718473 3.960917 4 8 0 3.139141 5.677426 4.877608 5 1 0 3.376324 5.429708 3.957939 6 7 0 5.318611 7.406523 0.969545 7 7 0 4.495092 6.001973 2.519040 8 7 0 4.997055 7.113099 3.110128 9 7 0 2.016966 7.547542 8.471805 10 7 0 -0.448132 9.374180 15.437721 11 6 0 4.708256 6.228164 1.237136 12 6 0 5.478257 7.936428 2.169357 13 6 0 4.934062 7.260090 4.554960 14 6 0 3.530429 6.987305 5.059259 15 6 0 2.380811 8.044517 4.920496 16 6 0 1.044592 7.520270 4.566450 17 6 0 0.090860 8.347828 4.105450 18 6 0 0.283463 9.778360 4.193794 19 6 0 1.558932 10.217530 4.182582 20 6 0 2.589597 9.395875 4.384306 21 6 0 3.039586 7.615153 6.291356 22 6 0 2.290486 6.927910 7.363242 23 6 0 1.090012 5.482132 8.895551 24 6 0 1.333200 6.743670 9.357343 25 6 0 0.942605 7.293541 10.668630 26 6 0 0.246639 6.522433 11.606419 27 6 0 -0.113177 7.052120 12.832592 28 6 0 0.221103 8.374176 13.142842 29 6 0 0.916086 9.154770 12.215174 30 6 0 1.270774 8.614326 10.991107 31 6 0 -0.149277 8.927525 14.412515 32 1 0 4.413405 5.519011 0.476980 33 1 0 5.925084 8.892320 2.399086 34 1 0 0.837686 6.466686 4.694715 35 1 0 -0.579335 10.398589 4.430584 36 1 0 3.646639 8.420317 6.691224 37 1 0 0.580431 4.667286 9.387227 38 1 0 -0.020259 5.496185 11.383074 39 1 0 -0.652118 6.446666 13.551903 40 1 0 1.174993 10.179341 12.455910 41 1 0 1.809047 9.212603 10.267111 42 1 0 5.278733 8.256707 4.810836 43 1 0 5.595408 6.522612 5.016220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245781 0.000000 3 F 5.951948 5.292157 0.000000 4 O 2.845864 4.923751 4.201597 0.000000 5 H 3.744500 5.126950 4.313134 0.981535 0.000000 6 N 7.596795 7.041679 4.061656 4.797168 4.075632 7 N 5.585353 6.055327 4.040821 2.739850 1.910382 8 N 5.634128 6.204306 2.977275 2.938875 2.485832 9 N 2.562884 5.662734 5.325712 4.204149 5.167985 10 N 9.352174 11.780841 12.254529 11.749489 12.726771 11 C 6.837272 6.570045 4.512794 4.002308 3.132785 12 C 6.900960 6.794392 3.014708 4.231924 3.728377 13 C 4.671497 6.139897 2.757959 2.414678 2.476546 14 C 3.356387 4.910937 2.959372 1.379088 1.913834 15 C 3.719720 3.692192 2.415598 2.485965 2.958849 16 C 3.617541 2.337401 3.602832 2.807139 3.190252 17 C 4.739069 1.344647 3.988955 4.125444 4.396755 18 C 5.669023 2.401965 3.558818 5.043824 5.341554 19 C 5.855293 3.583222 2.339830 4.857228 5.126073 20 C 5.130127 4.058354 1.353602 3.791069 4.065859 21 C 2.869496 4.873878 3.238245 2.400704 3.214716 22 C 1.743802 5.045997 4.663255 2.909003 3.875531 23 C 1.714972 6.074356 7.058859 4.514525 5.441506 24 C 2.543193 6.206839 6.650234 4.946345 5.920677 25 C 3.989221 7.223580 7.696410 6.400979 7.377685 26 C 4.705708 8.068409 9.029872 7.372754 8.335959 27 C 6.079567 9.154397 10.069630 8.703397 9.673071 28 C 6.767535 9.480093 9.958363 9.170687 10.148289 29 C 6.299396 8.779666 8.773004 8.418656 9.386735 30 C 4.984026 7.641726 7.563968 7.034988 8.002536 31 C 8.197073 10.736668 11.212902 10.596758 11.574228 32 H 7.352395 6.862053 5.487152 4.584144 3.633262 33 H 7.406487 7.252924 2.737491 4.923422 4.573388 34 H 3.017621 2.587236 4.482340 2.439892 2.839515 35 H 6.318936 2.661237 4.490209 6.026298 6.368705 36 H 3.733845 5.619407 3.029017 3.327192 4.060500 37 H 2.444684 6.689559 8.096049 5.282428 6.154305 38 H 4.431527 8.051413 9.368702 7.234344 8.165404 39 H 6.775467 9.895618 11.082343 9.497830 10.454984 40 H 7.123142 9.273319 8.913383 9.030823 9.981001 41 H 4.918525 7.250737 6.642667 6.581289 7.521456 42 H 5.267524 6.497723 2.223948 3.351865 3.512623 43 H 4.666352 6.967070 3.798583 2.601308 2.690489 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197845 6.630634 6.149573 0.000000 10 N 15.698889 14.237259 13.664995 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830980 15.431862 12 C 1.321300 2.197955 1.339581 7.200877 14.602695 13 C 3.608950 2.433212 1.453655 4.892214 12.323631 14 C 4.483201 2.890357 2.442524 3.774906 11.368316 15 C 4.964646 3.795940 3.315072 3.604326 10.971916 16 C 5.587299 4.289880 4.231859 4.024681 11.128780 17 C 6.168414 5.236124 5.156158 4.838946 11.391412 18 C 6.432271 5.899468 5.522309 5.126691 11.274949 19 C 5.688633 5.399938 4.754823 5.073073 11.463756 20 C 4.802669 4.316098 3.553935 4.522376 11.463256 21 C 5.793026 4.353299 3.768813 2.409291 9.945569 22 C 7.090696 5.402216 5.044679 1.299104 8.870258 23 C 9.187269 7.247392 7.169111 2.303199 7.766203 24 C 9.310104 7.570341 7.251759 1.377652 6.860300 25 C 10.641167 8.983547 8.579165 2.458619 5.385855 26 C 11.817343 10.044933 9.752040 3.743088 4.826390 27 C 13.052272 11.344968 10.983829 4.878464 3.505831 28 C 13.232918 11.694422 11.182817 5.072183 2.591206 29 C 12.202572 10.805759 10.184527 4.219944 3.506286 30 C 10.875453 9.433798 8.845829 2.835791 4.827462 31 C 14.591939 13.098999 12.550730 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589243 16.196316 33 H 2.149183 3.226976 2.128954 7.345729 14.520884 34 H 5.902447 4.280904 4.497679 4.101873 11.203527 35 H 7.464383 6.980977 6.605617 5.585760 11.055482 36 H 6.046559 4.896466 4.044340 2.566718 9.704546 37 H 10.040475 8.017353 8.055467 3.346268 7.734421 38 H 11.857255 9.960688 9.809662 4.102906 5.626907 39 H 13.960182 12.182594 11.890667 5.843230 3.488302 40 H 12.521767 11.278955 10.552423 4.848543 3.489129 41 H 10.100678 8.806565 8.111332 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954264 12.123382 43 H 4.151324 2.778069 2.083239 5.079055 12.379964 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070896 3.611980 1.516217 0.000000 15 C 4.720516 4.144227 2.695928 1.567984 0.000000 16 C 5.116279 5.057334 3.898180 2.589653 1.478400 17 C 5.834428 5.739490 4.984158 3.819870 2.449525 18 C 6.397227 5.871707 5.300961 4.368273 2.816590 19 C 5.874431 4.961614 4.502956 3.884549 2.437620 20 C 4.942448 3.921778 3.176037 2.672440 1.468762 21 C 5.500304 4.800126 2.594259 1.467374 1.580378 22 C 6.623023 6.177008 3.871083 2.617122 2.687374 23 C 8.502916 8.397735 6.064535 4.789397 4.902351 24 C 8.808775 8.382799 6.024598 4.833291 4.740813 25 C 10.211182 9.655210 7.301357 6.185116 5.972725 26 C 11.292238 10.882433 8.499362 7.339257 7.181434 27 C 12.584901 12.072727 9.697271 8.585149 8.355005 28 C 12.902936 12.175660 9.859255 8.844172 8.507644 29 C 11.977600 11.100280 8.855102 7.920847 7.522660 30 C 10.613671 9.797232 7.528455 6.552867 6.197515 31 C 14.299398 13.510971 11.215706 10.236606 9.863036 32 H 1.080589 3.137188 4.464567 4.892117 5.500404 33 H 3.150956 1.079889 2.879946 4.054623 4.431495 34 H 5.195485 5.483838 4.174843 2.766731 2.218505 35 H 7.453132 6.918801 6.345327 5.377941 3.813677 36 H 5.973244 4.902678 2.750856 2.174935 2.208851 37 H 9.268186 9.315237 7.001967 5.728550 5.882070 38 H 11.217607 11.003683 8.618573 7.404152 7.350105 39 H 13.432604 13.013964 10.621302 9.482141 9.287249 40 H 12.407926 11.373738 9.223754 8.393308 7.924263 41 H 9.942471 8.981389 6.797551 5.919192 5.502512 42 H 4.148706 2.668296 1.085134 2.174779 2.907748 43 H 3.892969 3.180759 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446141 0.000000 19 C 2.772565 2.378438 1.349006 0.000000 20 C 2.436824 2.723940 2.345388 1.333446 0.000000 21 C 2.638997 3.742990 4.083557 3.662189 2.647697 22 C 3.118523 4.179441 4.711539 4.633936 3.879997 23 C 4.785100 5.670590 6.419861 6.697459 6.157716 24 C 4.862002 5.630197 6.080587 6.236731 5.774411 25 C 6.107242 6.701665 6.966512 7.141315 6.828258 26 C 7.154968 7.721455 8.096260 8.395785 8.118191 27 C 8.359946 8.825163 9.067444 9.361541 9.174514 28 C 8.658048 9.038369 9.058758 9.245215 9.130476 29 C 7.822473 8.191445 8.070416 8.128053 8.011321 30 C 6.521069 6.991101 6.966579 7.000665 6.782325 31 C 10.017519 10.326147 10.263208 10.451489 10.406044 32 H 5.663718 6.312875 7.000942 6.629901 5.798582 33 H 5.513546 6.102976 5.986145 4.899012 3.914095 34 H 1.081342 2.108004 3.394889 3.853740 3.427200 35 H 3.307615 2.181855 1.088657 2.160202 3.324110 36 H 3.477844 4.397163 4.403679 3.725826 2.718625 37 H 5.620930 6.456256 7.292669 7.671441 7.171159 38 H 7.190075 7.817162 8.373471 8.753972 8.426249 39 H 9.207053 9.664467 9.977460 10.338875 10.161269 40 H 8.326538 8.617422 8.319745 8.282319 8.231993 41 H 5.995491 6.454926 6.287501 6.172028 5.937191 42 H 4.304650 5.236400 5.258221 4.251640 2.951454 43 H 4.680550 5.870346 6.284349 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365237 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447337 6.306966 5.211373 4.269111 2.794650 29 C 6.478525 5.512633 4.953627 3.762258 2.420057 30 C 5.120030 4.128586 3.772886 2.484439 1.398628 31 C 8.822947 7.722898 6.621440 5.702782 4.228332 32 H 6.331521 7.342505 9.050892 9.478835 10.911697 33 H 5.010690 6.458486 8.786999 8.609264 9.786038 34 H 2.952389 3.073172 4.322040 4.697058 6.031778 35 H 4.930169 5.374194 6.847933 6.425666 7.132379 36 H 1.084756 2.125567 4.475303 3.907856 4.939755 37 H 4.931712 3.482991 1.079533 2.208829 2.944551 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228583 6.869501 5.064283 4.650165 3.402000 40 H 6.932062 6.144216 5.894671 4.629252 3.402384 41 H 4.457880 3.726132 4.039133 2.673899 2.143534 42 H 2.759947 4.148505 6.475226 6.207031 7.351424 43 H 3.058079 4.073732 6.035761 6.087745 7.361566 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433682 2.452539 3.717616 32 H 11.926156 13.247699 13.643733 12.776353 11.401929 33 H 11.074117 12.194465 12.175064 11.023362 9.775618 34 H 6.937153 8.214129 8.682715 7.986817 6.666669 35 H 8.197525 9.055932 8.980111 8.023914 7.046060 36 H 6.270654 7.329706 7.304780 6.205592 4.916439 37 H 2.911666 4.247242 5.289121 5.314835 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867357 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631895 9.740241 9.747602 8.640800 7.374780 43 H 8.487641 9.693503 9.917331 8.980493 7.666617 31 32 33 34 35 31 C 0.000000 32 H 15.054407 0.000000 33 H 13.461856 4.166399 0.000000 34 H 10.073006 5.610093 6.085658 0.000000 35 H 10.098907 8.023012 6.978774 4.187789 0.000000 36 H 8.618850 6.900894 4.882268 3.961431 5.184873 37 H 6.628396 9.737024 9.759628 5.032264 7.665585 38 H 4.579111 11.772883 11.295701 6.812641 8.525446 39 H 2.673605 14.052533 13.176727 8.981631 9.940898 40 H 2.673769 13.255216 11.196405 8.610094 8.217760 41 H 4.593547 10.782948 8.885390 6.287702 6.416851 42 H 11.050137 5.198662 2.576492 4.789630 6.248936 43 H 11.272772 4.796774 3.545926 4.768901 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634014 2.243057 0.000000 39 H 8.333279 4.693602 2.450813 0.000000 40 H 6.514200 6.336645 4.950915 4.297953 0.000000 41 H 4.097735 4.789948 4.289929 4.949505 2.475368 42 H 2.495267 7.476720 8.882235 10.717159 8.887314 43 H 3.194468 6.906369 8.551380 10.578055 9.394718 41 42 43 41 H 0.000000 42 H 6.536313 0.000000 43 H 7.010310 1.774698 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): 0.3202115 0.0637647 0.0616383 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 2859.4095070160 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 222. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2831 1701. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1750. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2502 1383. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000000966 0.000000090 -0.000000497 2 9 0.000000596 0.000001920 -0.000000469 3 9 0.000001376 -0.000000101 0.000000654 4 8 -0.000000450 -0.000000003 -0.000000210 5 1 -0.000000400 0.000000079 -0.000000210 6 7 0.000000892 -0.000000140 0.000000477 7 7 0.000000033 -0.000000098 0.000000058 8 7 0.000000438 -0.000000413 0.000000354 9 7 -0.000000318 -0.000000230 -0.000000046 10 7 -0.000000659 -0.000000563 -0.000000082 11 6 0.000000338 0.000000049 0.000000147 12 6 0.000000918 -0.000000424 0.000000594 13 6 0.000000253 -0.000000652 0.000000387 14 6 0.000000035 -0.000000204 0.000000130 15 6 0.000000504 0.000000277 0.000000083 16 6 0.000000345 0.000000905 -0.000000187 17 6 0.000000802 0.000001384 -0.000000168 18 6 0.000001322 0.000001264 0.000000132 19 6 0.000001465 0.000000814 0.000000391 20 6 0.000001079 0.000000244 0.000000438 21 6 0.000000132 -0.000000238 0.000000130 22 6 -0.000000337 -0.000000132 -0.000000111 23 6 -0.000001168 0.000000048 -0.000000565 24 6 -0.000000712 -0.000000124 -0.000000279 25 6 -0.000000728 -0.000000231 -0.000000244 26 6 -0.000001126 -0.000000139 -0.000000529 27 6 -0.000001163 -0.000000357 -0.000000482 28 6 -0.000000660 -0.000000440 -0.000000261 29 6 -0.000000191 -0.000000415 -0.000000020 30 6 -0.000000272 -0.000000429 0.000000016 31 6 -0.000000714 -0.000000423 0.000000090 32 1 0.000000186 0.000000323 -0.000000030 33 1 0.000001260 -0.000000668 0.000000857 34 1 -0.000000094 0.000000968 -0.000000420 35 1 0.000001533 0.000001567 0.000000077 36 1 0.000000370 -0.000000563 0.000000398 37 1 -0.000001567 0.000000166 -0.000000808 38 1 -0.000001520 0.000000026 -0.000000721 39 1 -0.000001497 -0.000000144 -0.000000634 40 1 0.000000115 -0.000000627 0.000000334 41 1 0.000000077 -0.000000485 0.000000254 42 1 0.000000610 -0.000000862 0.000000627 43 1 -0.000000134 -0.000001017 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001920 RMS 0.000000650 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 0.000000061 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 160 208 210 211 224 225 226 235 DE= -6.37D-12 DEPred=-5.76D-12 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00091 0.00137 0.00230 0.00339 0.00640 Eigenvalues --- 0.00990 0.01234 0.01491 0.01655 0.01828 Eigenvalues --- 0.01894 0.01903 0.01969 0.01992 0.02038 Eigenvalues --- 0.02118 0.02146 0.02169 0.02184 0.02199 Eigenvalues --- 0.02226 0.02233 0.02282 0.02307 0.02428 Eigenvalues --- 0.02442 0.02538 0.02567 0.02708 0.02783 Eigenvalues --- 0.03120 0.03236 0.03370 0.03859 0.05403 Eigenvalues --- 0.05570 0.05835 0.06357 0.06751 0.06893 Eigenvalues --- 0.07147 0.07785 0.09046 0.09989 0.12635 Eigenvalues --- 0.12989 0.13400 0.15226 0.15655 0.15825 Eigenvalues --- 0.15885 0.15910 0.16001 0.16012 0.16081 Eigenvalues --- 0.16385 0.17398 0.19359 0.20071 0.21154 Eigenvalues --- 0.21713 0.22066 0.22514 0.22769 0.23683 Eigenvalues --- 0.23952 0.24183 0.24322 0.24444 0.24976 Eigenvalues --- 0.25050 0.25644 0.25800 0.25928 0.28100 Eigenvalues --- 0.28658 0.29645 0.30400 0.31449 0.31672 Eigenvalues --- 0.32390 0.33196 0.34435 0.34847 0.34899 Eigenvalues --- 0.35056 0.35260 0.35348 0.35401 0.35471 Eigenvalues --- 0.35489 0.35546 0.35625 0.35774 0.35908 Eigenvalues --- 0.35993 0.36082 0.36310 0.39929 0.41280 Eigenvalues --- 0.42200 0.42798 0.43480 0.46106 0.46422 Eigenvalues --- 0.46884 0.47195 0.47958 0.48395 0.49119 Eigenvalues --- 0.50505 0.50958 0.51507 0.52215 0.53850 Eigenvalues --- 0.54736 0.55351 0.56816 0.60264 0.60787 Eigenvalues --- 0.64641 0.66110 1.35377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-1.12105720D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25589 0.74411 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004762 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 -0.00000 0.00000 0.00000 3.29531 R2 3.24083 -0.00000 -0.00000 0.00000 -0.00000 3.24083 R3 2.54101 0.00000 -0.00000 -0.00000 -0.00000 2.54101 R4 2.55794 0.00000 -0.00000 -0.00000 -0.00000 2.55794 R5 1.85483 -0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60610 -0.00000 0.00000 0.00000 0.00000 2.60610 R7 2.55824 0.00000 -0.00000 -0.00000 -0.00000 2.55824 R8 2.49689 0.00000 -0.00000 -0.00000 -0.00000 2.49689 R9 2.56053 0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 -0.00000 -0.00000 2.49263 R11 2.53144 -0.00000 -0.00000 -0.00000 -0.00000 2.53144 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 0.00000 -0.00000 -0.00000 -0.00000 2.45495 R14 2.60338 0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 0.00000 -0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 0.00000 0.00000 2.04069 R18 2.86524 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05061 -0.00000 -0.00000 0.00000 0.00000 2.05061 R20 2.06492 -0.00000 -0.00000 0.00000 0.00000 2.06492 R21 2.96306 0.00000 0.00000 -0.00000 -0.00000 2.96306 R22 2.77293 0.00000 -0.00000 -0.00000 -0.00000 2.77293 R23 2.79377 -0.00000 -0.00000 0.00000 0.00000 2.79377 R24 2.77556 -0.00000 -0.00000 0.00000 0.00000 2.77556 R25 2.98648 -0.00000 0.00000 0.00000 0.00000 2.98648 R26 2.54024 0.00000 0.00000 0.00000 0.00000 2.54024 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73281 0.00000 -0.00000 -0.00000 -0.00000 2.73281 R29 2.54925 -0.00000 0.00000 0.00000 0.00000 2.54925 R30 2.05726 -0.00000 0.00000 0.00000 0.00000 2.05726 R31 2.51985 0.00000 0.00000 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D110 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 -0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-3.115957D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733090 5.276182 7.319100 2 9 0 -1.124215 7.878428 3.771891 3 9 0 3.834159 9.718465 3.960918 4 8 0 3.139150 5.677418 4.877603 5 1 0 3.376308 5.429709 3.957925 6 7 0 5.318574 7.406534 0.969514 7 7 0 4.495043 6.001988 2.519008 8 7 0 4.997040 7.113097 3.110099 9 7 0 2.016990 7.547535 8.471806 10 7 0 -0.448238 9.374216 15.437664 11 6 0 4.708195 6.228186 1.237103 12 6 0 5.478248 7.936423 2.169328 13 6 0 4.934073 7.260077 4.554933 14 6 0 3.530447 6.987294 5.059254 15 6 0 2.380832 8.044512 4.920517 16 6 0 1.044602 7.520273 4.566498 17 6 0 0.090866 8.347838 4.105520 18 6 0 0.283478 9.778369 4.193863 19 6 0 1.558949 10.217532 4.182627 20 6 0 2.589614 9.395872 4.384330 21 6 0 3.039628 7.615138 6.291364 22 6 0 2.290535 6.927894 7.363254 23 6 0 1.090088 5.482106 8.895575 24 6 0 1.333237 6.743657 9.357350 25 6 0 0.942612 7.293538 10.668623 26 6 0 0.246627 6.522437 11.606403 27 6 0 -0.113218 7.052133 12.832564 28 6 0 0.221051 8.374192 13.142811 29 6 0 0.916054 9.154780 12.215151 30 6 0 1.270771 8.614327 10.991097 31 6 0 -0.149359 8.927552 14.412470 32 1 0 4.413317 5.519048 0.476944 33 1 0 5.925101 8.892303 2.399060 34 1 0 0.837694 6.466690 4.694767 35 1 0 -0.579312 10.398601 4.430672 36 1 0 3.646693 8.420296 6.691226 37 1 0 0.580526 4.667252 9.387260 38 1 0 -0.020266 5.496187 11.383059 39 1 0 -0.652176 6.446685 13.551867 40 1 0 1.174955 10.179354 12.455884 41 1 0 1.809059 9.212599 10.267108 42 1 0 5.278754 8.256689 4.810812 43 1 0 5.595423 6.522590 5.016175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245815 0.000000 3 F 5.951955 5.292159 0.000000 4 O 2.845858 4.923752 4.201596 0.000000 5 H 3.744494 5.126943 4.313127 0.981535 0.000000 6 N 7.596798 7.041700 4.061652 4.797175 4.075639 7 N 5.585344 6.055313 4.040802 2.739847 1.910381 8 N 5.634121 6.204310 2.977268 2.938877 2.485835 9 N 2.562884 5.662673 5.325707 4.204150 5.167984 10 N 9.352174 11.780687 12.254515 11.749492 12.726771 11 C 6.837270 6.570043 4.512777 4.002311 3.132788 12 C 6.900960 6.794417 3.014714 4.231931 3.728384 13 C 4.671483 6.139900 2.757959 2.414678 2.476549 14 C 3.356383 4.910938 2.959371 1.379089 1.913833 15 C 3.719735 3.692192 2.415597 2.485965 2.958843 16 C 3.617566 2.337402 3.602833 2.807139 3.190246 17 C 4.739100 1.344647 3.988957 4.125444 4.396748 18 C 5.669054 2.401965 3.558819 5.043824 5.341545 19 C 5.855317 3.583222 2.339830 4.857228 5.126064 20 C 5.130143 4.058355 1.353601 3.791070 4.065853 21 C 2.869495 4.873875 3.238247 2.400704 3.214715 22 C 1.743802 5.045981 4.663256 2.909003 3.875529 23 C 1.714972 6.074343 7.058860 4.514521 5.441501 24 C 2.543193 6.206781 6.650231 4.946344 5.920675 25 C 3.989221 7.223488 7.696403 6.400979 7.377683 26 C 4.705708 8.068302 9.029863 7.372754 8.335957 27 C 6.079567 9.154270 10.069618 8.703398 9.673069 28 C 6.767535 9.479961 9.958351 9.170689 10.148288 29 C 6.299396 8.779545 8.772995 8.418659 9.386735 30 C 4.984026 7.641626 7.563960 7.034990 8.002536 31 C 8.197073 10.736523 11.212889 10.596761 11.574227 32 H 7.352395 6.862042 5.487131 4.584145 3.633263 33 H 7.406489 7.252963 2.737514 4.923432 4.573397 34 H 3.017643 2.587237 4.482341 2.439893 2.839511 35 H 6.318971 2.661237 4.490209 6.026298 6.368697 36 H 3.733839 5.619404 3.029021 3.327192 4.060499 37 H 2.444684 6.689556 8.096052 5.282423 6.154300 38 H 4.431526 8.051314 9.368693 7.234343 8.165400 39 H 6.775466 9.895486 11.082330 9.497830 10.454982 40 H 7.123143 9.273197 8.913374 9.030827 9.981002 41 H 4.918526 7.250652 6.642662 6.581292 7.521457 42 H 5.267511 6.497727 2.223952 3.351866 3.512625 43 H 4.666328 6.967071 3.798583 2.601306 2.690493 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197849 6.630631 6.149580 0.000000 10 N 15.698894 14.237262 13.665013 7.611655 0.000000 11 C 1.353761 1.319045 2.091557 7.830977 15.431858 12 C 1.321300 2.197955 1.339581 7.200887 14.602713 13 C 3.608950 2.433213 1.453655 4.892229 12.323664 14 C 4.483206 2.890351 2.442525 3.774908 11.368321 15 C 4.964652 3.795925 3.315071 3.604306 10.971879 16 C 5.587312 4.289866 4.231861 4.024638 11.128699 17 C 6.168429 5.236107 5.156161 4.838894 11.391294 18 C 6.432279 5.899447 5.522307 5.126644 11.274831 19 C 5.688636 5.399916 4.754819 5.073041 11.463675 20 C 4.802672 4.316079 3.553931 4.522357 11.463212 21 C 5.793030 4.353293 3.768813 2.409292 9.945570 22 C 7.090700 5.402211 5.044680 1.299103 8.870258 23 C 9.187272 7.247386 7.169110 2.303199 7.766202 24 C 9.310108 7.570338 7.251764 1.377652 6.860300 25 C 10.641171 8.983546 8.579174 2.458619 5.385855 26 C 11.817347 10.044932 9.752050 3.743088 4.826390 27 C 13.052276 11.344969 10.983842 4.878464 3.505832 28 C 13.232923 11.694424 11.182832 5.072183 2.591206 29 C 12.202578 10.805761 10.184542 4.219944 3.506285 30 C 10.875459 9.433798 8.845841 2.835792 4.827461 31 C 14.591944 13.099001 12.550747 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589236 16.196302 33 H 2.149183 3.226976 2.128954 7.345746 14.520912 34 H 5.902465 4.280897 4.497685 4.101828 11.203445 35 H 7.464391 6.980956 6.605615 5.585707 11.055334 36 H 6.046560 4.896460 4.044339 2.566731 9.704566 37 H 10.040478 8.017347 8.055464 3.346268 7.734420 38 H 11.857258 9.960686 9.809670 4.102905 5.626907 39 H 13.960185 12.182594 11.890680 5.843230 3.488303 40 H 12.521774 11.278958 10.552439 4.848543 3.489128 41 H 10.100684 8.806565 8.111345 2.457394 5.644126 42 H 3.934453 3.309115 2.068717 4.954280 12.123420 43 H 4.151322 2.778076 2.083240 5.079082 12.380026 11 12 13 14 15 11 C 0.000000 12 C 2.092868 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070894 3.611987 1.516217 0.000000 15 C 4.720509 4.144239 2.695928 1.567984 0.000000 16 C 5.116275 5.057353 3.898181 2.589652 1.478400 17 C 5.834421 5.739512 4.984160 3.819870 2.449525 18 C 6.397214 5.871724 5.300962 4.368272 2.816589 19 C 5.874414 4.961627 4.502956 3.884548 2.437620 20 C 4.942434 3.921789 3.176038 2.672440 1.468762 21 C 5.500301 4.800133 2.594260 1.467374 1.580378 22 C 6.623021 6.177015 3.871086 2.617121 2.687369 23 C 8.502913 8.397739 6.064534 4.789395 4.902350 24 C 8.808772 8.382808 6.024609 4.833292 4.740798 25 C 10.211178 9.655222 7.301376 6.185119 5.972701 26 C 11.292235 10.882445 8.499382 7.339259 7.181408 27 C 12.584897 12.072740 9.697296 8.585152 8.354973 28 C 12.902933 12.175676 9.859283 8.844177 8.507611 29 C 11.977597 11.100296 8.855130 7.920853 7.522629 30 C 10.613668 9.797246 7.528478 6.552872 6.197488 31 C 14.299395 13.510989 11.215738 10.236611 9.863001 32 H 1.080589 3.137188 4.464567 4.892114 5.500392 33 H 3.150955 1.079889 2.879946 4.054634 4.431516 34 H 5.195489 5.483858 4.174845 2.766731 2.218504 35 H 7.453119 6.918817 6.345328 5.377941 3.813677 36 H 5.973240 4.902682 2.750856 2.174934 2.208852 37 H 9.268183 9.315240 7.001963 5.728547 5.882072 38 H 11.217602 11.003693 8.618590 7.404152 7.350080 39 H 13.432599 13.013977 10.621328 9.482144 9.287216 40 H 12.407924 11.373756 9.223784 8.393314 7.924231 41 H 9.942470 8.981404 6.797573 5.919197 5.502489 42 H 4.148705 2.668296 1.085134 2.174779 2.907750 43 H 3.892972 3.180753 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446140 0.000000 19 C 2.772565 2.378439 1.349006 0.000000 20 C 2.436825 2.723941 2.345388 1.333446 0.000000 21 C 2.638994 3.742988 4.083557 3.662191 2.647699 22 C 3.118511 4.179428 4.711531 4.633933 3.879995 23 C 4.785092 5.670581 6.419859 6.697460 6.157717 24 C 4.861965 5.630151 6.080548 6.236707 5.774397 25 C 6.107188 6.701592 6.966445 7.141271 6.828233 26 C 7.154908 7.721373 8.096184 8.395736 8.118163 27 C 8.359877 8.825066 9.067352 9.361480 9.174479 28 C 8.657976 9.038267 9.058657 9.245148 9.130438 29 C 7.822406 8.191350 8.070321 8.127989 8.011285 30 C 6.521011 6.991020 6.966500 7.000613 6.782296 31 C 10.017442 10.326035 10.263097 10.451414 10.406003 32 H 5.663708 6.312860 7.000919 6.629876 5.798562 33 H 5.513576 6.103011 5.986179 4.899043 3.914122 34 H 1.081343 2.108004 3.394890 3.853740 3.427201 35 H 3.307615 2.181855 1.088657 2.160202 3.324109 36 H 3.477842 4.397162 4.403680 3.725829 2.718628 37 H 5.620929 6.456257 7.292675 7.671448 7.171164 38 H 7.190019 7.817086 8.373403 8.753927 8.426223 39 H 9.206981 9.664365 9.977364 10.338811 10.161232 40 H 8.326471 8.617325 8.319646 8.282252 8.231956 41 H 5.995442 6.454856 6.287432 6.171982 5.937166 42 H 4.304653 5.236404 5.258223 4.251643 2.951457 43 H 4.680550 5.870347 6.284349 5.535388 4.205932 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219635 1.365237 0.000000 25 C 4.864288 3.588322 2.539043 1.474583 0.000000 26 C 6.102826 4.727184 3.023624 2.507569 1.399437 27 C 7.283180 5.975518 4.405997 3.776837 2.419854 28 C 7.447339 6.306966 5.211372 4.269111 2.794650 29 C 6.478527 5.512633 4.953626 3.762258 2.420057 30 C 5.120032 4.128586 3.772886 2.484439 1.398628 31 C 8.822949 7.722898 6.621439 5.702782 4.228332 32 H 6.331516 7.342501 9.050888 9.478828 10.911688 33 H 5.010702 6.458498 8.787008 8.609279 9.786057 34 H 2.952383 3.073155 4.322025 4.697016 6.031720 35 H 4.930169 5.374185 6.847932 6.425621 7.132299 36 H 1.084756 2.125570 4.475304 3.907865 4.939769 37 H 4.931711 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852671 2.724089 2.737088 2.160561 39 H 8.228584 6.869500 5.064282 4.650164 3.402000 40 H 6.932065 6.144216 5.894671 4.629252 3.402384 41 H 4.457883 3.726133 4.039134 2.673899 2.143534 42 H 2.759947 4.148507 6.475224 6.207043 7.351445 43 H 3.058080 4.073737 6.035759 6.087766 7.361601 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783512 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433682 2.452539 3.717616 32 H 11.926146 13.247687 13.643721 12.776342 11.401920 33 H 11.074136 12.194487 12.175089 11.023388 9.775641 34 H 6.937088 8.214056 8.682641 7.986749 6.666609 35 H 8.197435 9.055820 8.979987 8.023797 7.045964 36 H 6.270668 7.329722 7.304799 6.205610 4.916456 37 H 2.911665 4.247241 5.289120 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867357 3.403055 2.154160 1.083851 2.145714 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631917 9.740268 9.747634 8.640831 7.374806 43 H 8.487680 9.693551 9.917384 8.980544 7.666660 31 32 33 34 35 31 C 0.000000 32 H 15.054394 0.000000 33 H 13.461884 4.166398 0.000000 34 H 10.072927 5.610092 6.085686 0.000000 35 H 10.098768 8.022989 6.978808 4.187789 0.000000 36 H 8.618870 6.900888 4.882277 3.961426 5.184873 37 H 6.628395 9.737020 9.759634 5.032256 7.665595 38 H 4.579111 11.772873 11.295717 6.812579 8.525367 39 H 2.673605 14.052521 13.176749 8.981555 9.940782 40 H 2.673769 13.255205 11.196433 8.610027 8.217636 41 H 4.593547 10.782940 8.885413 6.287651 6.416767 42 H 11.050172 5.198661 2.576493 4.789632 6.248938 43 H 11.272830 4.796780 3.545916 4.768900 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634026 2.243056 0.000000 39 H 8.333295 4.693601 2.450812 0.000000 40 H 6.514220 6.336645 4.950915 4.297953 0.000000 41 H 4.097752 4.789948 4.289929 4.949505 2.475368 42 H 2.495266 7.476716 8.882253 10.717187 8.887347 43 H 3.194469 6.906362 8.551414 10.578104 9.394771 41 42 43 41 H 0.000000 42 H 6.536338 0.000000 43 H 7.010349 1.774698 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): 0.3202139 0.0637650 0.0616383 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 2859.4109946728 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000069 -0.000038 0.000028 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 947. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 3038 1774. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3199 1095. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000001051 0.000000142 -0.000000442 2 9 0.000000563 0.000001938 -0.000000475 3 9 0.000001349 -0.000000090 0.000000625 4 8 -0.000000355 0.000000184 -0.000000533 5 1 -0.000000400 0.000000052 -0.000000045 6 7 0.000000820 -0.000000254 0.000000628 7 7 0.000000153 0.000000005 -0.000000131 8 7 0.000000504 -0.000000290 0.000000616 9 7 -0.000000128 -0.000000191 -0.000000005 10 7 -0.000000761 -0.000000405 0.000000414 11 6 0.000000319 -0.000000231 -0.000000154 12 6 0.000000781 -0.000000174 0.000000650 13 6 0.000000247 -0.000000601 0.000000398 14 6 0.000000004 -0.000000513 0.000000241 15 6 0.000000400 0.000000386 0.000000248 16 6 0.000000390 0.000000985 -0.000000241 17 6 0.000000969 0.000001137 -0.000000204 18 6 0.000001277 0.000001452 0.000000153 19 6 0.000001555 0.000000886 0.000000442 20 6 0.000001104 -0.000000052 0.000000336 21 6 0.000000142 -0.000000009 -0.000000103 22 6 -0.000000248 -0.000000271 -0.000000192 23 6 -0.000001242 0.000000038 -0.000000605 24 6 -0.000000776 -0.000000218 -0.000000186 25 6 -0.000000671 -0.000000226 -0.000000213 26 6 -0.000001208 -0.000000092 -0.000000637 27 6 -0.000001202 -0.000000374 -0.000000367 28 6 -0.000000637 -0.000000443 -0.000000217 29 6 -0.000000158 -0.000000347 0.000000070 30 6 -0.000000216 -0.000000539 0.000000050 31 6 -0.000000580 -0.000000614 -0.000000524 32 1 0.000000179 0.000000257 -0.000000007 33 1 0.000001246 -0.000000684 0.000000944 34 1 -0.000000106 0.000001037 -0.000000459 35 1 0.000001506 0.000001513 0.000000076 36 1 0.000000264 -0.000000516 0.000000496 37 1 -0.000001573 0.000000208 -0.000000825 38 1 -0.000001560 0.000000075 -0.000000727 39 1 -0.000001489 -0.000000101 -0.000000643 40 1 0.000000112 -0.000000668 0.000000352 41 1 0.000000063 -0.000000487 0.000000227 42 1 0.000000583 -0.000000886 0.000000619 43 1 -0.000000168 -0.000001022 0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001938 RMS 0.000000663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000530 RMS 0.000000087 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 160 208 210 211 224 225 226 236 DE= -1.41D-11 DEPred=-3.12D-12 R= 4.52D+00 Trust test= 4.52D+00 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00045 0.00208 0.00315 0.00364 0.00660 Eigenvalues --- 0.01033 0.01278 0.01476 0.01665 0.01828 Eigenvalues --- 0.01897 0.01927 0.01986 0.02014 0.02037 Eigenvalues --- 0.02120 0.02168 0.02169 0.02188 0.02201 Eigenvalues --- 0.02225 0.02233 0.02298 0.02317 0.02433 Eigenvalues --- 0.02470 0.02534 0.02596 0.02694 0.02797 Eigenvalues --- 0.03011 0.03314 0.03538 0.03931 0.05511 Eigenvalues --- 0.05615 0.05806 0.06296 0.06751 0.07071 Eigenvalues --- 0.07111 0.07879 0.09092 0.10030 0.12733 Eigenvalues --- 0.13013 0.13495 0.15114 0.15702 0.15830 Eigenvalues --- 0.15895 0.15910 0.16001 0.16012 0.16107 Eigenvalues --- 0.16361 0.17398 0.19547 0.20169 0.21192 Eigenvalues --- 0.21797 0.22087 0.22654 0.22924 0.23701 Eigenvalues --- 0.24044 0.24197 0.24389 0.24636 0.24961 Eigenvalues --- 0.25005 0.25645 0.25822 0.26335 0.28224 Eigenvalues --- 0.28686 0.29632 0.30357 0.31671 0.31816 Eigenvalues --- 0.32909 0.33861 0.34415 0.34888 0.34977 Eigenvalues --- 0.35097 0.35316 0.35375 0.35406 0.35475 Eigenvalues --- 0.35481 0.35579 0.35704 0.35782 0.35907 Eigenvalues --- 0.35998 0.36114 0.36333 0.39986 0.41277 Eigenvalues --- 0.42204 0.42787 0.43455 0.46122 0.46592 Eigenvalues --- 0.46922 0.47239 0.47982 0.48528 0.49391 Eigenvalues --- 0.50540 0.51061 0.51583 0.52483 0.53908 Eigenvalues --- 0.54749 0.55275 0.56880 0.60230 0.61032 Eigenvalues --- 0.64651 0.66680 1.34751 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-8.59334723D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 1.33582 -0.33582 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004955 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.24083 0.00000 -0.00000 -0.00000 -0.00000 3.24083 R3 2.54101 0.00000 -0.00000 -0.00000 -0.00000 2.54101 R4 2.55794 0.00000 -0.00000 0.00000 0.00000 2.55794 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60610 -0.00000 0.00000 -0.00000 -0.00000 2.60610 R7 2.55824 0.00000 -0.00000 0.00000 0.00000 2.55824 R8 2.49689 0.00000 -0.00000 0.00000 0.00000 2.49689 R9 2.56053 0.00000 -0.00000 0.00000 0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 0.00000 0.00000 2.49263 R11 2.53144 -0.00000 -0.00000 0.00000 0.00000 2.53144 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 0.00000 -0.00000 0.00000 0.00000 2.45495 R14 2.60338 0.00000 -0.00000 0.00000 0.00000 2.60338 R15 2.18740 0.00000 -0.00000 0.00000 0.00000 2.18740 R16 2.04202 0.00000 -0.00000 0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 -0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R20 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96306 -0.00000 -0.00000 -0.00000 -0.00000 2.96306 R22 2.77293 -0.00000 -0.00000 0.00000 0.00000 2.77293 R23 2.79377 -0.00000 0.00000 0.00000 0.00000 2.79377 R24 2.77556 -0.00000 0.00000 -0.00000 -0.00000 2.77556 R25 2.98648 0.00000 0.00000 -0.00000 0.00000 2.98648 R26 2.54024 -0.00000 0.00000 -0.00000 -0.00000 2.54024 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73281 0.00000 -0.00000 0.00000 0.00000 2.73281 R29 2.54925 0.00000 0.00000 -0.00000 -0.00000 2.54925 R30 2.05726 -0.00000 0.00000 -0.00000 -0.00000 2.05726 R31 2.51985 0.00000 -0.00000 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-0.00022 D109 -0.00026 0.00000 -0.00000 0.00000 0.00000 -0.00026 D110 3.14140 0.00000 -0.00000 0.00000 0.00000 3.14140 D111 3.14148 0.00000 -0.00000 0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-2.442563D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732999 5.276216 7.319068 2 9 0 -1.124217 7.878405 3.771805 3 9 0 3.834139 9.718475 3.960905 4 8 0 3.139145 5.677428 4.877609 5 1 0 3.376330 5.429708 3.957941 6 7 0 5.318616 7.406518 0.969544 7 7 0 4.495101 6.001970 2.519043 8 7 0 4.997057 7.113101 3.110128 9 7 0 2.016966 7.547545 8.471804 10 7 0 -0.448129 9.374177 15.437723 11 6 0 4.708266 6.228157 1.237139 12 6 0 5.478257 7.936428 2.169354 13 6 0 4.934061 7.260098 4.554958 14 6 0 3.530429 6.987308 5.059257 15 6 0 2.380809 8.044516 4.920493 16 6 0 1.044589 7.520266 4.566450 17 6 0 0.090854 8.347824 4.105455 18 6 0 0.283454 9.778356 4.193801 19 6 0 1.558923 10.217528 4.182584 20 6 0 2.589590 9.395875 4.384302 21 6 0 3.039584 7.615157 6.291354 22 6 0 2.290486 6.927913 7.363240 23 6 0 1.090013 5.482134 8.895550 24 6 0 1.333201 6.743672 9.357342 25 6 0 0.942605 7.293542 10.668629 26 6 0 0.246623 6.522439 11.606410 27 6 0 -0.113193 7.052125 12.832584 28 6 0 0.221104 8.374175 13.142843 29 6 0 0.916104 9.154764 12.215182 30 6 0 1.270791 8.614321 10.991115 31 6 0 -0.149275 8.927523 14.412516 32 1 0 4.413420 5.519000 0.476985 33 1 0 5.925080 8.892323 2.399080 34 1 0 0.837687 6.466681 4.694714 35 1 0 -0.579344 10.398582 4.430597 36 1 0 3.646636 8.420323 6.691221 37 1 0 0.580435 4.667287 9.387226 38 1 0 -0.020291 5.496197 11.383057 39 1 0 -0.652148 6.446676 13.551888 40 1 0 1.175025 10.179330 12.455924 41 1 0 1.809077 9.212594 10.267125 42 1 0 5.278728 8.256717 4.810832 43 1 0 5.595410 6.522623 5.016222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245774 0.000000 3 F 5.951950 5.292155 0.000000 4 O 2.845863 4.923755 4.201597 0.000000 5 H 3.744498 5.126957 4.313133 0.981535 0.000000 6 N 7.596795 7.041694 4.061657 4.797168 4.075632 7 N 5.585352 6.055341 4.040822 2.739850 1.910382 8 N 5.634128 6.204314 2.977276 2.938875 2.485831 9 N 2.562884 5.662729 5.325717 4.204148 5.167984 10 N 9.352174 11.780835 12.254538 11.749488 12.726771 11 C 6.837270 6.570062 4.512795 4.002308 3.132785 12 C 6.900960 6.794401 3.014710 4.231923 3.728376 13 C 4.671497 6.139900 2.757961 2.414678 2.476546 14 C 3.356387 4.910939 2.959373 1.379088 1.913834 15 C 3.719719 3.692192 2.415598 2.485964 2.958849 16 C 3.617537 2.337402 3.602831 2.807140 3.190255 17 C 4.739063 1.344647 3.988954 4.125446 4.396761 18 C 5.669015 2.401965 3.558818 5.043825 5.341559 19 C 5.855288 3.583221 2.339830 4.857228 5.126076 20 C 5.130125 4.058354 1.353601 3.791070 4.065861 21 C 2.869496 4.873877 3.238249 2.400704 3.214716 22 C 1.743802 5.045993 4.663259 2.909003 3.875530 23 C 1.714972 6.074347 7.058862 4.514524 5.441504 24 C 2.543192 6.206831 6.650239 4.946344 5.920676 25 C 3.989221 7.223572 7.696416 6.400978 7.377684 26 C 4.705708 8.068388 9.029876 7.372753 8.335958 27 C 6.079567 9.154377 10.069634 8.703396 9.673070 28 C 6.767535 9.480086 9.958370 9.170686 10.148288 29 C 6.299396 8.779671 8.773015 8.418655 9.386734 30 C 4.984026 7.641732 7.563977 7.034986 8.002536 31 C 8.197073 10.736662 11.212911 10.596757 11.574227 32 H 7.352394 6.862074 5.487154 4.584143 3.633261 33 H 7.406487 7.252930 2.737492 4.923422 4.573388 34 H 3.017619 2.587237 4.482338 2.439893 2.839516 35 H 6.318926 2.661238 4.490210 6.026298 6.368710 36 H 3.733845 5.619404 3.029023 3.327192 4.060500 37 H 2.444684 6.689550 8.096052 5.282427 6.154304 38 H 4.431526 8.051381 9.368703 7.234343 8.165402 39 H 6.775467 9.895592 11.082346 9.497829 10.454983 40 H 7.123142 9.273333 8.913396 9.030822 9.981000 41 H 4.918526 7.250755 6.642680 6.581288 7.521456 42 H 5.267526 6.497723 2.223949 3.351866 3.512623 43 H 4.666353 6.967073 3.798584 2.601309 2.690491 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197847 6.630634 6.149574 0.000000 10 N 15.698893 14.237260 13.664996 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830981 15.431864 12 C 1.321300 2.197955 1.339581 7.200878 14.602698 13 C 3.608950 2.433212 1.453655 4.892213 12.323630 14 C 4.483203 2.890358 2.442525 3.774906 11.368316 15 C 4.964650 3.795943 3.315073 3.604327 10.971919 16 C 5.587305 4.289886 4.231863 4.024681 11.128781 17 C 6.168427 5.236136 5.156166 4.838942 11.391409 18 C 6.432287 5.899481 5.522317 5.126684 11.274943 19 C 5.688647 5.399948 4.754829 5.073068 11.463753 20 C 4.802677 4.316104 3.553938 4.522377 11.463259 21 C 5.793029 4.353301 3.768814 2.409291 9.945569 22 C 7.090697 5.402216 5.044679 1.299104 8.870258 23 C 9.187269 7.247391 7.169111 2.303199 7.766203 24 C 9.310105 7.570341 7.251759 1.377652 6.860300 25 C 10.641169 8.983547 8.579165 2.458619 5.385856 26 C 11.817344 10.044933 9.752042 3.743088 4.826391 27 C 13.052274 11.344968 10.983830 4.878465 3.505832 28 C 13.232921 11.694422 11.182817 5.072183 2.591207 29 C 12.202576 10.805759 10.184527 4.219944 3.506286 30 C 10.875457 9.433798 8.845828 2.835792 4.827462 31 C 14.591943 13.098999 12.550731 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589245 16.196318 33 H 2.149183 3.226976 2.128954 7.345731 14.520888 34 H 5.902449 4.280908 4.497680 4.101875 11.203530 35 H 7.464400 6.980990 6.605624 5.585749 11.055471 36 H 6.046562 4.896467 4.044341 2.566718 9.704547 37 H 10.040475 8.017352 8.055466 3.346268 7.734421 38 H 11.857255 9.960688 9.809664 4.102906 5.626907 39 H 13.960183 12.182594 11.890669 5.843230 3.488303 40 H 12.521772 11.278956 10.552422 4.848543 3.489129 41 H 10.100682 8.806565 8.111331 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954264 12.123383 43 H 4.151324 2.778068 2.083239 5.079052 12.379959 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070897 3.611981 1.516217 0.000000 15 C 4.720521 4.144229 2.695928 1.567983 0.000000 16 C 5.116287 5.057338 3.898180 2.589653 1.478400 17 C 5.834443 5.739499 4.984160 3.819871 2.449525 18 C 6.397244 5.871718 5.300963 4.368273 2.816589 19 C 5.874444 4.961623 4.502956 3.884548 2.437619 20 C 4.942456 3.921783 3.176037 2.672440 1.468761 21 C 5.500306 4.800128 2.594259 1.467374 1.580378 22 C 6.623024 6.177010 3.871083 2.617121 2.687374 23 C 8.502915 8.397735 6.064536 4.789397 4.902350 24 C 8.808776 8.382800 6.024598 4.833291 4.740814 25 C 10.211183 9.655212 7.301356 6.185116 5.972726 26 C 11.292238 10.882435 8.499364 7.339257 7.181431 27 C 12.584901 12.072729 9.697273 8.585149 8.355003 28 C 12.902938 12.175662 9.859254 8.844172 8.507646 29 C 11.977602 11.100282 8.855098 7.920847 7.522666 30 C 10.613673 9.797233 7.528451 6.552867 6.197521 31 C 14.299400 13.510974 11.215706 10.236606 9.863039 32 H 1.080589 3.137188 4.464567 4.892118 5.500409 33 H 3.150956 1.079889 2.879946 4.054624 4.431496 34 H 5.195489 5.483839 4.174844 2.766731 2.218505 35 H 7.453150 6.918812 6.345328 5.377940 3.813676 36 H 5.973246 4.902681 2.750855 2.174935 2.208852 37 H 9.268184 9.315237 7.001967 5.728550 5.882069 38 H 11.217605 11.003685 8.618577 7.404152 7.350098 39 H 13.432604 13.013966 10.621305 9.482142 9.287244 40 H 12.407930 11.373740 9.223749 8.393308 7.924271 41 H 9.942475 8.981391 6.797544 5.919192 5.502523 42 H 4.148706 2.668296 1.085134 2.174779 2.907746 43 H 3.892969 3.180759 1.092710 2.117057 3.557947 16 17 18 19 20 16 C 0.000000 17 C 1.344238 0.000000 18 C 2.411879 1.446141 0.000000 19 C 2.772564 2.378438 1.349006 0.000000 20 C 2.436824 2.723940 2.345388 1.333446 0.000000 21 C 2.638997 3.742988 4.083554 3.662186 2.647697 22 C 3.118522 4.179436 4.711533 4.633932 3.879996 23 C 4.785097 5.670582 6.419852 6.697453 6.157715 24 C 4.862000 5.630190 6.080578 6.236726 5.774411 25 C 6.107241 6.701659 6.966503 7.141310 6.828259 26 C 7.154959 7.721438 8.096241 8.395772 8.118187 27 C 8.359939 8.825148 9.067427 9.361529 9.174511 28 C 8.658048 9.038364 9.058750 9.245211 9.130478 29 C 7.822480 8.191450 8.070419 8.128057 8.011327 30 C 6.521077 6.991107 6.966583 7.000670 6.782332 31 C 10.017520 10.326142 10.263201 10.451486 10.406047 32 H 5.663728 6.312893 7.000961 6.629916 5.798590 33 H 5.513549 6.102982 5.986152 4.899019 3.914098 34 H 1.081342 2.108004 3.394890 3.853739 3.427199 35 H 3.307615 2.181856 1.088657 2.160202 3.324110 36 H 3.477844 4.397161 4.403674 3.725822 2.718625 37 H 5.620927 6.456249 7.292660 7.671435 7.171158 38 H 7.190060 7.817136 8.373443 8.753952 8.426241 39 H 9.207042 9.664446 9.977436 10.338859 10.161263 40 H 8.326550 8.617434 8.319757 8.282330 8.232003 41 H 5.995507 6.454942 6.287516 6.172042 5.937204 42 H 4.304650 5.236400 5.258219 4.251638 2.951452 43 H 4.680551 5.870348 6.284349 5.535386 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405997 3.776837 2.419854 28 C 7.447337 6.306966 5.211372 4.269111 2.794649 29 C 6.478526 5.512633 4.953627 3.762258 2.420057 30 C 5.120030 4.128586 3.772886 2.484439 1.398628 31 C 8.822947 7.722898 6.621439 5.702782 4.228332 32 H 6.331523 7.342506 9.050891 9.478835 10.911698 33 H 5.010692 6.458488 8.787000 8.609266 9.786040 34 H 2.952390 3.073173 4.322040 4.697059 6.031780 35 H 4.930163 5.374185 6.847921 6.425653 7.132365 36 H 1.084756 2.125567 4.475303 3.907856 4.939756 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228584 6.869501 5.064282 4.650165 3.402000 40 H 6.932063 6.144216 5.894671 4.629253 3.402384 41 H 4.457881 3.726132 4.039134 2.673899 2.143534 42 H 2.759947 4.148505 6.475227 6.207032 7.351425 43 H 3.058077 4.073730 6.035760 6.087743 7.361563 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421101 1.397462 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452470 1.433683 2.452539 3.717616 32 H 11.926156 13.247699 13.643734 12.776356 11.401932 33 H 11.074120 12.194468 12.175067 11.023365 9.775620 34 H 6.937147 8.214125 8.682718 7.986825 6.666678 35 H 8.197499 9.055907 8.980098 8.023914 7.046061 36 H 6.270656 7.329707 7.304780 6.205590 4.916437 37 H 2.911666 4.247241 5.289120 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867033 40 H 3.867358 3.403056 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631899 9.740244 9.747603 8.640797 7.374777 43 H 8.487644 9.693504 9.917327 8.980484 7.666607 31 32 33 34 35 31 C 0.000000 32 H 15.054409 0.000000 33 H 13.461860 4.166398 0.000000 34 H 10.073010 5.610098 6.085658 0.000000 35 H 10.098895 8.023033 6.978783 4.187789 0.000000 36 H 8.618850 6.900896 4.882271 3.961432 5.184866 37 H 6.628396 9.737022 9.759629 5.032264 7.665573 38 H 4.579111 11.772880 11.295704 6.812628 8.525410 39 H 2.673605 14.052532 13.176731 8.981623 9.940866 40 H 2.673769 13.255221 11.196407 8.610107 8.217771 41 H 4.593547 10.782953 8.885391 6.287718 6.416866 42 H 11.050137 5.198662 2.576492 4.789630 6.248933 43 H 11.272767 4.796774 3.545926 4.768902 7.313932 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634017 2.243057 0.000000 39 H 8.333281 4.693601 2.450813 0.000000 40 H 6.514198 6.336645 4.950915 4.297953 0.000000 41 H 4.097731 4.789948 4.289929 4.949505 2.475368 42 H 2.495267 7.476721 8.882241 10.717164 8.887309 43 H 3.194465 6.906369 8.551388 10.578059 9.394705 41 42 43 41 H 0.000000 42 H 6.536307 0.000000 43 H 7.010295 1.774698 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): 0.3202114 0.0637647 0.0616383 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 2859.4093729748 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000060 0.000030 -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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2651. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1203 237. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2651. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1211 319. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000000951 0.000000080 -0.000000474 2 9 0.000000609 0.000001897 -0.000000470 3 9 0.000001298 -0.000000094 0.000000687 4 8 -0.000000404 0.000000043 -0.000000281 5 1 -0.000000400 0.000000041 -0.000000216 6 7 0.000000817 -0.000000177 0.000000538 7 7 0.000000031 -0.000000038 0.000000030 8 7 0.000000445 -0.000000401 0.000000366 9 7 -0.000000332 -0.000000241 -0.000000113 10 7 -0.000000576 -0.000000699 -0.000000388 11 6 0.000000381 0.000000023 0.000000105 12 6 0.000000919 -0.000000434 0.000000635 13 6 0.000000195 -0.000000707 0.000000396 14 6 0.000000084 -0.000000205 0.000000166 15 6 0.000000445 0.000000326 0.000000156 16 6 0.000000323 0.000000952 -0.000000212 17 6 0.000000820 0.000001395 -0.000000159 18 6 0.000001361 0.000001199 0.000000150 19 6 0.000001507 0.000000816 0.000000384 20 6 0.000001116 0.000000271 0.000000358 21 6 0.000000129 -0.000000232 0.000000080 22 6 -0.000000333 -0.000000168 -0.000000081 23 6 -0.000001141 0.000000089 -0.000000608 24 6 -0.000000731 -0.000000132 -0.000000251 25 6 -0.000000696 -0.000000188 -0.000000253 26 6 -0.000001172 -0.000000089 -0.000000537 27 6 -0.000001141 -0.000000090 -0.000000402 28 6 -0.000000706 -0.000000417 -0.000000124 29 6 -0.000000289 -0.000000531 0.000000196 30 6 -0.000000243 -0.000000513 0.000000029 31 6 -0.000000712 -0.000000400 0.000000108 32 1 0.000000168 0.000000314 -0.000000048 33 1 0.000001261 -0.000000649 0.000000871 34 1 -0.000000115 0.000000935 -0.000000416 35 1 0.000001534 0.000001585 0.000000066 36 1 0.000000361 -0.000000540 0.000000408 37 1 -0.000001570 0.000000147 -0.000000805 38 1 -0.000001547 0.000000000 -0.000000754 39 1 -0.000001511 -0.000000120 -0.000000670 40 1 0.000000135 -0.000000669 0.000000331 41 1 0.000000124 -0.000000488 0.000000220 42 1 0.000000599 -0.000000838 0.000000628 43 1 -0.000000091 -0.000001052 0.000000356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001897 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000342 RMS 0.000000041 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 160 208 210 211 224 225 226 237 DE= 3.64D-12 DEPred=-2.44D-11 R=-1.49D-01 Trust test=-1.49D-01 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00037 0.00188 0.00267 0.00337 0.00649 Eigenvalues --- 0.01031 0.01324 0.01478 0.01662 0.01824 Eigenvalues --- 0.01897 0.01909 0.01976 0.02002 0.02036 Eigenvalues --- 0.02119 0.02163 0.02169 0.02187 0.02203 Eigenvalues --- 0.02225 0.02233 0.02305 0.02320 0.02432 Eigenvalues --- 0.02460 0.02534 0.02583 0.02713 0.02815 Eigenvalues --- 0.03003 0.03291 0.03530 0.03949 0.05496 Eigenvalues --- 0.05605 0.05813 0.06309 0.06751 0.07090 Eigenvalues --- 0.07256 0.07910 0.09125 0.10094 0.12950 Eigenvalues --- 0.13031 0.13476 0.15156 0.15714 0.15827 Eigenvalues --- 0.15896 0.15908 0.16001 0.16012 0.16107 Eigenvalues --- 0.16363 0.17412 0.19553 0.20300 0.21198 Eigenvalues --- 0.21781 0.22083 0.22647 0.22930 0.23720 Eigenvalues --- 0.24047 0.24213 0.24378 0.24542 0.24968 Eigenvalues --- 0.25025 0.25663 0.25866 0.26410 0.28218 Eigenvalues --- 0.28703 0.29635 0.30351 0.31684 0.31858 Eigenvalues --- 0.32995 0.33626 0.34407 0.34889 0.34944 Eigenvalues --- 0.35154 0.35320 0.35370 0.35399 0.35467 Eigenvalues --- 0.35481 0.35577 0.35702 0.35790 0.35947 Eigenvalues --- 0.36001 0.36146 0.36296 0.39984 0.41377 Eigenvalues --- 0.42348 0.42807 0.43429 0.46128 0.46677 Eigenvalues --- 0.46903 0.47156 0.48030 0.48623 0.49400 Eigenvalues --- 0.50561 0.51074 0.51577 0.52480 0.53881 Eigenvalues --- 0.54990 0.55449 0.56861 0.60197 0.60955 Eigenvalues --- 0.64648 0.66338 1.34187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-2.28338107D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.73875821D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006623 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.24083 -0.00000 0.00000 0.00000 0.00000 3.24083 R3 2.54101 0.00000 0.00000 -0.00000 -0.00000 2.54101 R4 2.55794 -0.00000 0.00000 0.00000 0.00000 2.55794 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60610 -0.00000 0.00000 -0.00000 -0.00000 2.60610 R7 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49689 0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56053 0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53144 -0.00000 0.00000 0.00000 0.00000 2.53144 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 -0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60338 0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 -0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 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2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 -0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 -0.00000 0.00000 0.00000 0.00000 2.64302 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R41 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R44 2.70927 -0.00000 0.00000 -0.00000 -0.00000 2.70927 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 -0.00000 0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79616 0.00000 0.00000 -0.00000 -0.00000 1.79616 A5 1.90786 0.00000 0.00000 -0.00000 -0.00000 1.90786 A6 2.09492 0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 -0.00000 0.00000 0.00000 0.00000 2.28028 A8 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A9 1.99789 -0.00000 0.00000 -0.00000 -0.00000 1.99789 A10 2.15941 0.00000 0.00000 0.00000 0.00000 2.15941 A11 2.12589 0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 -0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93105 -0.00000 0.00000 -0.00000 -0.00000 1.93105 A16 1.88965 0.00000 0.00000 0.00000 0.00000 1.88965 A17 1.90190 0.00000 0.00000 0.00000 0.00000 1.90190 A18 1.96151 0.00000 0.00000 0.00000 0.00000 1.96151 A19 1.87389 0.00000 0.00000 -0.00000 -0.00000 1.87388 A20 1.90506 -0.00000 0.00000 0.00000 0.00000 1.90506 A21 1.97114 -0.00000 0.00000 -0.00000 -0.00000 1.97114 A22 2.00505 0.00000 0.00000 -0.00000 -0.00000 2.00505 A23 2.00654 0.00000 0.00000 0.00000 0.00000 2.00655 A24 2.12704 0.00000 0.00000 0.00000 0.00000 2.12704 A25 2.10826 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 0.000372 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-1.651348D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733036 5.276194 7.319082 2 9 0 -1.124204 7.878470 3.771845 3 9 0 3.834185 9.718462 3.960935 4 8 0 3.139128 5.677419 4.877599 5 1 0 3.376295 5.429707 3.957924 6 7 0 5.318583 7.406524 0.969529 7 7 0 4.495052 6.001974 2.519017 8 7 0 4.997044 7.113083 3.110112 9 7 0 2.016980 7.547532 8.471807 10 7 0 -0.448208 9.374202 15.437682 11 6 0 4.708207 6.228175 1.237113 12 6 0 5.478253 7.936412 2.169344 13 6 0 4.934068 7.260060 4.554946 14 6 0 3.530436 6.987291 5.059256 15 6 0 2.380831 8.044520 4.920512 16 6 0 1.044601 7.520294 4.566477 17 6 0 0.090878 8.347868 4.105488 18 6 0 0.283502 9.778397 4.193835 19 6 0 1.558977 10.217550 4.182615 20 6 0 2.589631 9.395879 4.384329 21 6 0 3.039612 7.615137 6.291363 22 6 0 2.290510 6.927896 7.363248 23 6 0 1.090042 5.482116 8.895561 24 6 0 1.333218 6.743658 9.357347 25 6 0 0.942607 7.293535 10.668626 26 6 0 0.246708 6.522403 11.606446 27 6 0 -0.113128 7.052097 12.832610 28 6 0 0.221066 8.374184 13.142822 29 6 0 0.915986 9.154801 12.215125 30 6 0 1.270694 8.614350 10.991067 31 6 0 -0.149335 8.927541 14.412485 32 1 0 4.413332 5.519036 0.476953 33 1 0 5.925103 8.892292 2.399080 34 1 0 0.837681 6.466713 4.694744 35 1 0 -0.579286 10.398636 4.430632 36 1 0 3.646680 8.420289 6.691231 37 1 0 0.580461 4.667270 9.387237 38 1 0 -0.020119 5.496130 11.383132 39 1 0 -0.652017 6.446625 13.551944 40 1 0 1.174828 10.179395 12.455831 41 1 0 1.808917 9.212644 10.267049 42 1 0 5.278757 8.256669 4.810829 43 1 0 5.595407 6.522566 5.016191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245813 0.000000 3 F 5.951952 5.292159 0.000000 4 O 2.845860 4.923750 4.201596 0.000000 5 H 3.744496 5.126944 4.313130 0.981535 0.000000 6 N 7.596794 7.041677 4.061651 4.797170 4.075634 7 N 5.585348 6.055315 4.040812 2.739849 1.910381 8 N 5.634123 6.204303 2.977271 2.938876 2.485833 9 N 2.562884 5.662702 5.325705 4.204149 5.167984 10 N 9.352174 11.780745 12.254515 11.749491 12.726772 11 C 6.837270 6.570035 4.512785 4.002309 3.132786 12 C 6.900957 6.794395 3.014707 4.231926 3.728379 13 C 4.671486 6.139897 2.757958 2.414677 2.476546 14 C 3.356384 4.910937 2.959370 1.379088 1.913833 15 C 3.719732 3.692192 2.415597 2.485965 2.958847 16 C 3.617563 2.337401 3.602833 2.807139 3.190249 17 C 4.739098 1.344647 3.988957 4.125443 4.396749 18 C 5.669051 2.401964 3.558818 5.043823 5.341547 19 C 5.855315 3.583223 2.339830 4.857228 5.126067 20 C 5.130140 4.058354 1.353602 3.791069 4.065855 21 C 2.869495 4.873877 3.238243 2.400704 3.214715 22 C 1.743802 5.045992 4.663253 2.909003 3.875530 23 C 1.714972 6.074361 7.058858 4.514522 5.441503 24 C 2.543193 6.206815 6.650230 4.946344 5.920676 25 C 3.989221 7.223535 7.696403 6.400979 7.377684 26 C 4.705708 8.068413 9.029874 7.372752 8.335957 27 C 6.079567 9.154378 10.069628 8.703397 9.673070 28 C 6.767535 9.480016 9.958351 9.170689 10.148289 29 C 6.299396 8.779543 8.772984 8.418660 9.386736 30 C 4.984026 7.641612 7.563948 7.034991 8.002538 31 C 8.197073 10.736580 11.212889 10.596760 11.574228 32 H 7.352394 6.862037 5.487142 4.584143 3.633261 33 H 7.406485 7.252933 2.737496 4.923425 4.573391 34 H 3.017639 2.587236 4.482342 2.439893 2.839515 35 H 6.318970 2.661235 4.490209 6.026298 6.368699 36 H 3.733841 5.619406 3.029015 3.327192 4.060500 37 H 2.444684 6.689568 8.096050 5.282425 6.154303 38 H 4.431526 8.051475 9.368712 7.234340 8.165400 39 H 6.775467 9.895630 11.082346 9.497828 10.454982 40 H 7.123143 9.273156 8.913355 9.030829 9.981003 41 H 4.918527 7.250579 6.642638 6.581295 7.521459 42 H 5.267514 6.497725 2.223949 3.351865 3.512623 43 H 4.666333 6.967069 3.798582 2.601305 2.690488 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184397 1.354974 0.000000 9 N 8.197844 6.630633 6.149577 0.000000 10 N 15.698889 14.237263 13.665007 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830977 15.431859 12 C 1.321300 2.197955 1.339581 7.200880 14.602704 13 C 3.608950 2.433212 1.453655 4.892223 12.323654 14 C 4.483202 2.890354 2.442524 3.774907 11.368319 15 C 4.964645 3.795933 3.315071 3.604314 10.971890 16 C 5.587299 4.289872 4.231858 4.024656 11.128727 17 C 6.168409 5.236111 5.156155 4.838920 11.391339 18 C 6.432260 5.899452 5.522303 5.126670 11.274878 19 C 5.688623 5.399923 4.754816 5.073059 11.463707 20 C 4.802663 4.316087 3.553930 4.522365 11.463226 21 C 5.793025 4.353296 3.768813 2.409291 9.945570 22 C 7.090695 5.402213 5.044679 1.299103 8.870258 23 C 9.187268 7.247389 7.169109 2.303199 7.766203 24 C 9.310103 7.570340 7.251761 1.377652 6.860300 25 C 10.641167 8.983547 8.579170 2.458619 5.385855 26 C 11.817343 10.044930 9.752039 3.743089 4.826390 27 C 13.052272 11.344967 10.983831 4.878465 3.505831 28 C 13.232918 11.694424 11.182826 5.072183 2.591206 29 C 12.202572 10.805764 10.184542 4.219945 3.506286 30 C 10.875453 9.433802 8.845843 2.835792 4.827462 31 C 14.591939 13.099001 12.550741 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589237 16.196306 33 H 2.149183 3.226976 2.128954 7.345735 14.520898 34 H 5.902453 4.280903 4.497683 4.101844 11.203470 35 H 7.464371 6.980961 6.605610 5.585739 11.055397 36 H 6.046557 4.896463 4.044340 2.566725 9.704559 37 H 10.040474 8.017350 8.055464 3.346268 7.734421 38 H 11.857254 9.960681 9.809654 4.102906 5.626907 39 H 13.960181 12.182590 11.890665 5.843230 3.488303 40 H 12.521768 11.278963 10.552444 4.848544 3.489128 41 H 10.100678 8.806572 8.111353 2.457394 5.644127 42 H 3.934453 3.309116 2.068717 4.954273 12.123408 43 H 4.151324 2.778071 2.083240 5.079072 12.380007 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481926 2.538638 0.000000 14 C 4.070894 3.611982 1.516217 0.000000 15 C 4.720511 4.144229 2.695929 1.567985 0.000000 16 C 5.116273 5.057338 3.898180 2.589652 1.478399 17 C 5.834415 5.739491 4.984158 3.819870 2.449524 18 C 6.397210 5.871704 5.300961 4.368273 2.816589 19 C 5.874414 4.961610 4.502956 3.884549 2.437620 20 C 4.942437 3.921777 3.176037 2.672440 1.468761 21 C 5.500301 4.800127 2.594260 1.467373 1.580378 22 C 6.623020 6.177010 3.871084 2.617121 2.687372 23 C 8.502913 8.397735 6.064533 4.789395 4.902353 24 C 8.808772 8.382801 6.024604 4.833292 4.740805 25 C 10.211179 9.655215 7.301368 6.185117 5.972711 26 C 11.292236 10.882434 8.499361 7.339256 7.181436 27 C 12.584898 12.072729 9.697276 8.585149 8.355000 28 C 12.902933 12.175667 9.859273 8.844175 8.507622 29 C 11.977597 11.100291 8.855132 7.920852 7.522624 30 C 10.613668 9.797242 7.528484 6.552872 6.197479 31 C 14.299395 13.510980 11.215728 10.236609 9.863012 32 H 1.080589 3.137188 4.464567 4.892115 5.500396 33 H 3.150956 1.079889 2.879946 4.054627 4.431501 34 H 5.195487 5.483846 4.174845 2.766731 2.218504 35 H 7.453113 6.918797 6.345328 5.377942 3.813678 36 H 5.973241 4.902679 2.750857 2.174934 2.208851 37 H 9.268183 9.315236 7.001963 5.728548 5.882073 38 H 11.217605 11.003679 8.618558 7.404148 7.350123 39 H 13.432601 13.013964 10.621300 9.482140 9.287252 40 H 12.407923 11.373753 9.223795 8.393315 7.924214 41 H 9.942468 8.981404 6.797593 5.919200 5.502459 42 H 4.148706 2.668297 1.085134 2.174779 2.907751 43 H 3.892971 3.180758 1.092710 2.117057 3.557949 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446140 0.000000 19 C 2.772566 2.378439 1.349006 0.000000 20 C 2.436825 2.723940 2.345387 1.333447 0.000000 21 C 2.638995 3.742991 4.083560 3.662192 2.647697 22 C 3.118517 4.179438 4.711541 4.633939 3.879996 23 C 4.785102 5.670596 6.419872 6.697469 6.157720 24 C 4.861985 5.630179 6.080575 6.236725 5.774405 25 C 6.107213 6.701630 6.966483 7.141297 6.828245 26 C 7.154968 7.721462 8.096274 8.395798 8.118197 27 C 8.359934 8.825151 9.067440 9.361540 9.174512 28 C 8.658003 9.038310 9.058702 9.245178 9.130452 29 C 7.822401 8.191346 8.070316 8.127982 8.011278 30 C 6.520999 6.991007 6.966485 7.000598 6.782284 31 C 10.017469 10.326079 10.263143 10.451444 10.406017 32 H 5.663709 6.312858 7.000919 6.629880 5.798567 33 H 5.513555 6.102983 5.986150 4.899016 3.914101 34 H 1.081342 2.108004 3.394889 3.853741 3.427200 35 H 3.307615 2.181854 1.088657 2.160202 3.324109 36 H 3.477843 4.397163 4.403682 3.725830 2.718626 37 H 5.620934 6.456265 7.292683 7.671453 7.171164 38 H 7.190108 7.817214 8.373529 8.754016 8.426273 39 H 9.207057 9.664479 9.977480 10.338892 10.161277 40 H 8.326445 8.617289 8.319606 8.282218 8.231933 41 H 5.995394 6.454791 6.287360 6.171924 5.937127 42 H 4.304653 5.236403 5.258223 4.251644 2.951457 43 H 4.680549 5.870345 6.284349 5.535388 4.205932 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365237 0.000000 25 C 4.864288 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447338 6.306966 5.211373 4.269112 2.794650 29 C 6.478527 5.512634 4.953627 3.762258 2.420057 30 C 5.120031 4.128586 3.772887 2.484439 1.398628 31 C 8.822948 7.722898 6.621440 5.702782 4.228332 32 H 6.331517 7.342501 9.050888 9.478830 10.911691 33 H 5.010693 6.458489 8.787000 8.609269 9.786046 34 H 2.952384 3.073161 4.322034 4.697034 6.031743 35 H 4.930174 5.374198 6.847950 6.425656 7.132348 36 H 1.084756 2.125569 4.475302 3.907860 4.939763 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228584 6.869501 5.064283 4.650165 3.402000 40 H 6.932064 6.144216 5.894671 4.629253 3.402384 41 H 4.457883 3.726133 4.039134 2.673900 2.143534 42 H 2.759948 4.148506 6.475223 6.207037 7.351436 43 H 3.058081 4.073735 6.035756 6.087756 7.361587 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783512 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433682 2.452539 3.717616 32 H 11.926153 13.247694 13.643724 12.776342 11.401919 33 H 11.074120 12.194470 12.175075 11.023380 9.775634 34 H 6.937145 8.214109 8.682666 7.986744 6.666599 35 H 8.197545 9.055930 8.980046 8.023795 7.045950 36 H 6.270655 7.329709 7.304792 6.205610 4.916458 37 H 2.911666 4.247242 5.289120 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402930 3.867032 40 H 3.867357 3.403055 2.154160 1.083851 2.145714 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631894 9.740246 9.747623 8.640834 7.374812 43 H 8.487640 9.693512 9.917366 8.980551 7.666671 31 32 33 34 35 31 C 0.000000 32 H 15.054398 0.000000 33 H 13.461870 4.166398 0.000000 34 H 10.072952 5.610092 6.085669 0.000000 35 H 10.098830 8.022987 6.978779 4.187788 0.000000 36 H 8.618863 6.900890 4.882270 3.961427 5.184878 37 H 6.628396 9.737021 9.759628 5.032261 7.665605 38 H 4.579111 11.772883 11.295697 6.812664 8.525520 39 H 2.673605 14.052530 13.176729 8.981626 9.940926 40 H 2.673769 13.255202 11.196428 8.610003 8.217591 41 H 4.593547 10.782936 8.885412 6.287609 6.416686 42 H 11.050160 5.198661 2.576493 4.789633 6.248940 43 H 11.272812 4.796776 3.545924 4.768900 7.313934 36 37 38 39 40 36 H 0.000000 37 H 5.545746 0.000000 38 H 6.634008 2.243057 0.000000 39 H 8.333279 4.693601 2.450812 0.000000 40 H 6.514225 6.336645 4.950914 4.297953 0.000000 41 H 4.097764 4.789948 4.289929 4.949505 2.475368 42 H 2.495267 7.476716 8.882220 10.717156 8.887360 43 H 3.194471 6.906363 8.551353 10.578050 9.394794 41 42 43 41 H 0.000000 42 H 6.536361 0.000000 43 H 7.010387 1.774698 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): 0.3202130 0.0637649 0.0616383 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 2859.4104645512 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000026 0.000032 -0.000020 Rot= 1.000000 -0.000001 0.000001 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2809. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2227 184. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2809. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2020 747. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000001089 0.000000074 -0.000000494 2 9 0.000000496 0.000001859 -0.000000510 3 9 0.000001258 -0.000000164 0.000000684 4 8 -0.000000471 -0.000000019 -0.000000374 5 1 -0.000000411 0.000000074 -0.000000076 6 7 0.000000936 -0.000000134 0.000000243 7 7 0.000000119 -0.000000017 0.000000024 8 7 0.000000457 -0.000000376 0.000000362 9 7 -0.000000226 -0.000000219 0.000000096 10 7 -0.000000677 -0.000000533 0.000000063 11 6 0.000000238 -0.000000143 0.000000159 12 6 0.000000845 -0.000000386 0.000000902 13 6 0.000000187 -0.000000570 0.000000403 14 6 0.000000076 -0.000000183 0.000000074 15 6 0.000000560 0.000000258 0.000000070 16 6 0.000000369 0.000000902 -0.000000159 17 6 0.000000829 0.000001354 -0.000000160 18 6 0.000001306 0.000001346 0.000000087 19 6 0.000001504 0.000000781 0.000000406 20 6 0.000001234 0.000000293 0.000000409 21 6 0.000000133 -0.000000213 0.000000191 22 6 -0.000000318 -0.000000165 -0.000000153 23 6 -0.000001120 0.000000089 -0.000000559 24 6 -0.000000782 -0.000000129 -0.000000314 25 6 -0.000000716 -0.000000197 -0.000000235 26 6 -0.000001138 -0.000000129 -0.000000606 27 6 -0.000001208 -0.000000324 -0.000000446 28 6 -0.000000669 -0.000000489 -0.000000254 29 6 -0.000000136 -0.000000355 0.000000037 30 6 -0.000000261 -0.000000536 -0.000000005 31 6 -0.000000682 -0.000000435 -0.000000076 32 1 0.000000223 0.000000320 -0.000000052 33 1 0.000001235 -0.000000652 0.000000860 34 1 -0.000000088 0.000000943 -0.000000460 35 1 0.000001525 0.000001576 0.000000119 36 1 0.000000368 -0.000000539 0.000000398 37 1 -0.000001561 0.000000162 -0.000000829 38 1 -0.000001589 0.000000055 -0.000000743 39 1 -0.000001545 -0.000000125 -0.000000669 40 1 0.000000175 -0.000000670 0.000000353 41 1 0.000000123 -0.000000488 0.000000278 42 1 0.000000601 -0.000000879 0.000000624 43 1 -0.000000110 -0.000001016 0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001859 RMS 0.000000656 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 0.000000047 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 160 208 210 211 224 225 226 238 DE= -3.14D-11 DEPred=-1.65D-11 R= 1.90D+00 Trust test= 1.90D+00 RLast= 1.88D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00038 0.00211 0.00308 0.00364 0.00662 Eigenvalues --- 0.01016 0.01332 0.01477 0.01661 0.01823 Eigenvalues --- 0.01896 0.01913 0.01971 0.02011 0.02035 Eigenvalues --- 0.02119 0.02164 0.02169 0.02190 0.02201 Eigenvalues --- 0.02225 0.02233 0.02298 0.02319 0.02422 Eigenvalues --- 0.02460 0.02532 0.02574 0.02698 0.02810 Eigenvalues --- 0.02972 0.03363 0.03533 0.03950 0.05502 Eigenvalues --- 0.05614 0.05811 0.06320 0.06747 0.07072 Eigenvalues --- 0.07267 0.07879 0.09083 0.10070 0.12906 Eigenvalues --- 0.13053 0.13256 0.15143 0.15715 0.15833 Eigenvalues --- 0.15892 0.15909 0.16001 0.16012 0.16107 Eigenvalues --- 0.16354 0.17412 0.19468 0.20263 0.21208 Eigenvalues --- 0.21887 0.22104 0.22644 0.22928 0.23720 Eigenvalues --- 0.24055 0.24203 0.24396 0.24555 0.24970 Eigenvalues --- 0.25031 0.25658 0.25867 0.26361 0.28241 Eigenvalues --- 0.28697 0.29644 0.30292 0.31671 0.31836 Eigenvalues --- 0.32984 0.33855 0.34414 0.34884 0.34932 Eigenvalues --- 0.35158 0.35323 0.35372 0.35407 0.35472 Eigenvalues --- 0.35481 0.35584 0.35719 0.35796 0.35945 Eigenvalues --- 0.36004 0.36155 0.36312 0.39938 0.41631 Eigenvalues --- 0.42542 0.42833 0.43475 0.46126 0.46675 Eigenvalues --- 0.46921 0.47259 0.48121 0.48643 0.49393 Eigenvalues --- 0.50534 0.51108 0.51579 0.52525 0.53897 Eigenvalues --- 0.54995 0.55455 0.56867 0.60151 0.61064 Eigenvalues --- 0.64656 0.66504 1.34327 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-2.87301036D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.17918 0.82082 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004544 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.24083 -0.00000 -0.00000 -0.00000 -0.00000 3.24083 R3 2.54101 0.00000 0.00000 0.00000 0.00000 2.54101 R4 2.55794 -0.00000 -0.00000 0.00000 -0.00000 2.55794 R5 1.85483 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60610 0.00000 0.00000 -0.00000 -0.00000 2.60610 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56053 0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 -0.00000 -0.00000 2.49263 R11 2.53144 -0.00000 -0.00000 -0.00000 -0.00000 2.53144 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 0.00000 0.00000 -0.00000 0.00000 2.45495 R14 2.60338 -0.00000 -0.00000 0.00000 0.00000 2.60338 R15 2.18740 0.00000 0.00000 -0.00000 0.00000 2.18740 R16 2.04202 0.00000 -0.00000 0.00000 -0.00000 2.04202 R17 2.04069 0.00000 -0.00000 0.00000 -0.00000 2.04069 R18 2.86524 -0.00000 -0.00000 -0.00000 -0.00000 2.86524 R19 2.05061 -0.00000 -0.00000 -0.00000 -0.00000 2.05061 R20 2.06492 -0.00000 -0.00000 0.00000 -0.00000 2.06492 R21 2.96306 -0.00000 -0.00000 0.00000 -0.00000 2.96306 R22 2.77293 -0.00000 0.00000 -0.00000 0.00000 2.77293 R23 2.79377 0.00000 0.00000 -0.00000 0.00000 2.79377 R24 2.77556 -0.00000 0.00000 -0.00000 -0.00000 2.77556 R25 2.98648 0.00000 0.00000 -0.00000 0.00000 2.98648 R26 2.54024 0.00000 -0.00000 -0.00000 -0.00000 2.54024 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73281 0.00000 0.00000 -0.00000 0.00000 2.73281 R29 2.54925 0.00000 -0.00000 0.00000 0.00000 2.54925 R30 2.05726 0.00000 -0.00000 0.00000 0.00000 2.05726 R31 2.51985 0.00000 -0.00000 0.00000 -0.00000 2.51985 R32 2.79168 0.00000 -0.00000 0.00000 -0.00000 2.79168 R33 2.04989 0.00000 -0.00000 0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 -0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 0.00000 -0.00000 2.04781 R41 2.64280 0.00000 0.00000 -0.00000 0.00000 2.64280 R42 2.04793 0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64082 0.00000 0.00000 -0.00000 0.00000 2.64082 R44 2.70927 0.00000 0.00000 -0.00000 0.00000 2.70927 R45 2.61590 0.00000 -0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 0.00000 -0.00000 2.04566 A1 1.55364 -0.00000 0.00000 -0.00000 0.00000 1.55364 A2 1.86980 0.00000 0.00000 -0.00000 0.00000 1.86980 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0.00000 -0.00000 2.12019 A59 2.08866 -0.00000 -0.00000 0.00000 -0.00000 2.08866 A60 2.07433 0.00000 0.00000 -0.00000 0.00000 2.07433 A61 2.10874 0.00000 -0.00000 0.00000 -0.00000 2.10874 A62 2.10157 0.00000 0.00000 0.00000 0.00000 2.10157 A63 2.07288 -0.00000 -0.00000 -0.00000 -0.00000 2.07288 A64 2.09030 -0.00000 -0.00000 -0.00000 -0.00000 2.09030 A65 2.09876 0.00000 0.00000 -0.00000 0.00000 2.09876 A66 2.09412 0.00000 -0.00000 0.00000 0.00000 2.09412 A67 2.09399 -0.00000 0.00000 0.00000 0.00000 2.09399 A68 2.09391 0.00000 -0.00000 -0.00000 -0.00000 2.09391 A69 2.09528 -0.00000 -0.00000 -0.00000 -0.00000 2.09528 A70 2.09018 -0.00000 -0.00000 -0.00000 -0.00000 2.09018 A71 2.09368 0.00000 -0.00000 0.00000 0.00000 2.09368 A72 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07645 0.00000 -0.00000 -0.00000 -0.00000 2.07645 A75 2.09791 -0.00000 0.00000 -0.00000 -0.00000 2.09791 A76 3.14156 -0.00000 -0.00000 -0.00000 -0.00000 3.14156 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-0.00001 0.00000 -0.00001 0.00025 D91 0.00010 0.00000 -0.00000 -0.00000 -0.00000 0.00010 D92 -3.14132 -0.00000 -0.00001 -0.00000 -0.00001 -3.14133 D93 -3.14144 0.00000 0.00000 -0.00000 0.00000 -3.14144 D94 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 D95 0.00014 0.00000 0.00000 -0.00000 0.00000 0.00014 D96 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14120 0.00000 0.00001 0.00000 0.00001 3.14121 D100 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14127 0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D104 0.00019 0.00000 0.00000 -0.00000 0.00000 0.00019 D105 0.00013 0.00000 -0.00000 0.00000 -0.00000 0.00013 D106 3.14157 0.00000 -0.00000 0.00000 -0.00000 3.14157 D107 3.14152 0.00000 -0.00000 0.00000 -0.00000 3.14151 D108 -0.00022 0.00000 -0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 -0.00000 -0.00000 0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 -0.00000 0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000260 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.910807D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733037 5.276200 7.319083 2 9 0 -1.124211 7.878424 3.771832 3 9 0 3.834157 9.718468 3.960920 4 8 0 3.139142 5.677423 4.877605 5 1 0 3.376316 5.429708 3.957933 6 7 0 5.318592 7.406528 0.969533 7 7 0 4.495071 6.001978 2.519027 8 7 0 4.997048 7.113097 3.110117 9 7 0 2.016975 7.547539 8.471806 10 7 0 -0.448179 9.374194 15.437698 11 6 0 4.708228 6.228173 1.237123 12 6 0 5.478251 7.936425 2.169346 13 6 0 4.934066 7.260082 4.554949 14 6 0 3.530435 6.987299 5.059257 15 6 0 2.380820 8.044516 4.920504 16 6 0 1.044596 7.520274 4.566469 17 6 0 0.090865 8.347836 4.105476 18 6 0 0.283474 9.778367 4.193818 19 6 0 1.558944 10.217533 4.182598 20 6 0 2.589607 9.395874 4.384315 21 6 0 3.039602 7.615147 6.291359 22 6 0 2.290505 6.927903 7.363247 23 6 0 1.090045 5.482120 8.895562 24 6 0 1.333216 6.743664 9.357347 25 6 0 0.942608 7.293539 10.668628 26 6 0 0.246641 6.522431 11.606416 27 6 0 -0.113188 7.052122 12.832584 28 6 0 0.221081 8.374182 13.142830 29 6 0 0.916066 9.154776 12.215162 30 6 0 1.270767 8.614328 10.991101 31 6 0 -0.149312 8.927536 14.412497 32 1 0 4.413365 5.519027 0.476965 33 1 0 5.925089 8.892312 2.399078 34 1 0 0.837687 6.466691 4.694737 35 1 0 -0.579321 10.398599 4.430613 36 1 0 3.646661 8.420308 6.691225 37 1 0 0.580473 4.667271 9.387242 38 1 0 -0.020250 5.496181 11.383073 39 1 0 -0.652131 6.446669 13.551894 40 1 0 1.174965 10.179350 12.455895 41 1 0 1.809041 9.212604 10.267106 42 1 0 5.278743 8.256696 4.810828 43 1 0 5.595412 6.522599 5.016202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245801 0.000000 3 F 5.951951 5.292158 0.000000 4 O 2.845861 4.923751 4.201596 0.000000 5 H 3.744497 5.126948 4.313130 0.981535 0.000000 6 N 7.596795 7.041682 4.061651 4.797170 4.075634 7 N 5.585349 6.055320 4.040812 2.739849 1.910381 8 N 5.634124 6.204306 2.977270 2.938876 2.485832 9 N 2.562884 5.662710 5.325709 4.204149 5.167984 10 N 9.352174 11.780780 12.254524 11.749491 12.726772 11 C 6.837270 6.570041 4.512785 4.002308 3.132786 12 C 6.900958 6.794398 3.014707 4.231925 3.728379 13 C 4.671489 6.139898 2.757958 2.414678 2.476546 14 C 3.356385 4.910937 2.959371 1.379088 1.913834 15 C 3.719728 3.692192 2.415597 2.485965 2.958847 16 C 3.617555 2.337401 3.602832 2.807139 3.190251 17 C 4.739087 1.344647 3.988956 4.125444 4.396753 18 C 5.669041 2.401965 3.558818 5.043823 5.341550 19 C 5.855308 3.583223 2.339830 4.857228 5.126069 20 C 5.130136 4.058354 1.353601 3.791069 4.065856 21 C 2.869495 4.873877 3.238244 2.400704 3.214716 22 C 1.743802 5.045993 4.663254 2.909003 3.875530 23 C 1.714972 6.074357 7.058859 4.514523 5.441504 24 C 2.543193 6.206819 6.650232 4.946344 5.920676 25 C 3.989221 7.223547 7.696407 6.400979 7.377684 26 C 4.705708 8.068374 9.029869 7.372754 8.335958 27 C 6.079567 9.154352 10.069625 8.703398 9.673070 28 C 6.767535 9.480041 9.958358 9.170688 10.148288 29 C 6.299396 8.779615 8.773000 8.418658 9.386735 30 C 4.984026 7.641683 7.563964 7.034989 8.002537 31 C 8.197073 10.736611 11.212897 10.596760 11.574228 32 H 7.352394 6.862044 5.487142 4.584143 3.633261 33 H 7.406485 7.252935 2.737495 4.923425 4.573391 34 H 3.017633 2.587236 4.482341 2.439893 2.839516 35 H 6.318958 2.661236 4.490209 6.026298 6.368702 36 H 3.733842 5.619405 3.029017 3.327192 4.060500 37 H 2.444684 6.689565 8.096050 5.282425 6.154303 38 H 4.431526 8.051385 9.368699 7.234343 8.165402 39 H 6.775467 9.895574 11.082339 9.497830 10.454983 40 H 7.123143 9.273264 8.913378 9.030825 9.981002 41 H 4.918526 7.250696 6.642663 6.581291 7.521457 42 H 5.267517 6.497725 2.223949 3.351865 3.512623 43 H 4.666339 6.967070 3.798582 2.601306 2.690489 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197845 6.630633 6.149576 0.000000 10 N 15.698890 14.237261 13.665003 7.611656 0.000000 11 C 1.353761 1.319045 2.091558 7.830977 15.431860 12 C 1.321300 2.197955 1.339581 7.200879 14.602702 13 C 3.608950 2.433212 1.453655 4.892220 12.323645 14 C 4.483202 2.890354 2.442524 3.774906 11.368318 15 C 4.964646 3.795933 3.315071 3.604318 10.971902 16 C 5.587301 4.289874 4.231859 4.024664 11.128747 17 C 6.168414 5.236115 5.156157 4.838927 11.391366 18 C 6.432266 5.899457 5.522306 5.126675 11.274906 19 C 5.688628 5.399927 4.754818 5.073063 11.463727 20 C 4.802665 4.316089 3.553931 4.522370 11.463240 21 C 5.793026 4.353297 3.768813 2.409291 9.945570 22 C 7.090696 5.402213 5.044679 1.299104 8.870258 23 C 9.187268 7.247389 7.169110 2.303199 7.766203 24 C 9.310104 7.570340 7.251760 1.377652 6.860300 25 C 10.641167 8.983547 8.579168 2.458619 5.385856 26 C 11.817343 10.044932 9.752043 3.743088 4.826390 27 C 13.052272 11.344968 10.983833 4.878465 3.505831 28 C 13.232918 11.694423 11.182823 5.072183 2.591207 29 C 12.202573 10.805760 10.184533 4.219944 3.506286 30 C 10.875454 9.433798 8.845834 2.835792 4.827462 31 C 14.591940 13.099000 12.550737 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589239 16.196309 33 H 2.149183 3.226975 2.128954 7.345733 14.520894 34 H 5.902453 4.280902 4.497682 4.101853 11.203492 35 H 7.464378 6.980966 6.605613 5.585744 11.055429 36 H 6.046558 4.896463 4.044340 2.566723 9.704555 37 H 10.040475 8.017350 8.055464 3.346268 7.734421 38 H 11.857255 9.960686 9.809664 4.102906 5.626907 39 H 13.960182 12.182593 11.890671 5.843230 3.488303 40 H 12.521769 11.278957 10.552430 4.848544 3.489129 41 H 10.100679 8.806566 8.111338 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954270 12.123398 43 H 4.151324 2.778071 2.083240 5.079066 12.379991 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070895 3.611982 1.516217 0.000000 15 C 4.720512 4.144229 2.695928 1.567984 0.000000 16 C 5.116275 5.057339 3.898180 2.589652 1.478399 17 C 5.834421 5.739494 4.984158 3.819870 2.449524 18 C 6.397217 5.871708 5.300960 4.368273 2.816589 19 C 5.874420 4.961613 4.502956 3.884549 2.437620 20 C 4.942439 3.921778 3.176037 2.672440 1.468761 21 C 5.500301 4.800127 2.594259 1.467373 1.580378 22 C 6.623021 6.177010 3.871084 2.617121 2.687373 23 C 8.502914 8.397735 6.064533 4.789395 4.902352 24 C 8.808773 8.382801 6.024602 4.833291 4.740808 25 C 10.211180 9.655214 7.301364 6.185117 5.972716 26 C 11.292236 10.882436 8.499368 7.339257 7.181426 27 C 12.584898 12.072731 9.697280 8.585150 8.354994 28 C 12.902934 12.175665 9.859266 8.844174 8.507631 29 C 11.977598 11.100285 8.855114 7.920850 7.522647 30 C 10.613669 9.797236 7.528465 6.552869 6.197504 31 C 14.299396 13.510977 11.215720 10.236608 9.863022 32 H 1.080589 3.137188 4.464567 4.892115 5.500398 33 H 3.150956 1.079889 2.879945 4.054626 4.431500 34 H 5.195486 5.483845 4.174844 2.766731 2.218504 35 H 7.453120 6.918801 6.345327 5.377942 3.813677 36 H 5.973241 4.902679 2.750856 2.174934 2.208852 37 H 9.268184 9.315236 7.001964 5.728548 5.882073 38 H 11.217604 11.003685 8.618577 7.404151 7.350098 39 H 13.432601 13.013968 10.621311 9.482142 9.287238 40 H 12.407925 11.373745 9.223768 8.393311 7.924248 41 H 9.942470 8.981395 6.797562 5.919195 5.502500 42 H 4.148706 2.668296 1.085134 2.174779 2.907749 43 H 3.892971 3.180758 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446140 0.000000 19 C 2.772566 2.378439 1.349006 0.000000 20 C 2.436824 2.723940 2.345387 1.333447 0.000000 21 C 2.638996 3.742990 4.083558 3.662191 2.647698 22 C 3.118519 4.179438 4.711539 4.633938 3.879997 23 C 4.785100 5.670592 6.419867 6.697465 6.157719 24 C 4.861989 5.630182 6.080577 6.236726 5.774407 25 C 6.107221 6.701639 6.966491 7.141302 6.828250 26 C 7.154948 7.721429 8.096239 8.395773 8.118183 27 C 8.359921 8.825130 9.067416 9.361523 9.174503 28 C 8.658019 9.038330 9.058722 9.245192 9.130462 29 C 7.822444 8.191405 8.070378 8.128028 8.011307 30 C 6.521043 6.991067 6.966548 7.000645 6.782313 31 C 10.017488 10.326103 10.263167 10.451462 10.406029 32 H 5.663712 6.312865 7.000927 6.629886 5.798570 33 H 5.513555 6.102985 5.986152 4.899018 3.914101 34 H 1.081342 2.108004 3.394890 3.853741 3.427200 35 H 3.307615 2.181855 1.088657 2.160202 3.324109 36 H 3.477843 4.397162 4.403680 3.725828 2.718626 37 H 5.620933 6.456263 7.292679 7.671450 7.171163 38 H 7.190059 7.817142 8.373456 8.753963 8.426243 39 H 9.207028 9.664434 9.977432 10.338858 10.161258 40 H 8.326507 8.617378 8.319703 8.282291 8.231977 41 H 5.995467 6.454892 6.287469 6.172007 5.937179 42 H 4.304652 5.236402 5.258222 4.251642 2.951456 43 H 4.680550 5.870346 6.284349 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365237 0.000000 25 C 4.864288 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447338 6.306966 5.211372 4.269111 2.794650 29 C 6.478527 5.512634 4.953627 3.762258 2.420058 30 C 5.120031 4.128586 3.772886 2.484439 1.398628 31 C 8.822948 7.722899 6.621440 5.702782 4.228332 32 H 6.331518 7.342502 9.050889 9.478831 10.911692 33 H 5.010693 6.458489 8.787000 8.609268 9.786044 34 H 2.952386 3.073165 4.322036 4.697041 6.031754 35 H 4.930171 5.374195 6.847943 6.425656 7.132356 36 H 1.084756 2.125568 4.475302 3.907859 4.939761 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228584 6.869501 5.064282 4.650165 3.402000 40 H 6.932064 6.144217 5.894671 4.629253 3.402384 41 H 4.457882 3.726132 4.039134 2.673899 2.143534 42 H 2.759947 4.148505 6.475223 6.207035 7.351432 43 H 3.058080 4.073733 6.035757 6.087752 7.361580 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397462 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433683 2.452539 3.717616 32 H 11.926151 13.247693 13.643727 12.776347 11.401924 33 H 11.074123 12.194472 12.175072 11.023372 9.775626 34 H 6.937128 8.214100 8.682684 7.986785 6.666641 35 H 8.197502 9.055899 8.980069 8.023870 7.046024 36 H 6.270659 7.329712 7.304788 6.205600 4.916447 37 H 2.911666 4.247242 5.289120 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631902 9.740250 9.747615 8.640814 7.374791 43 H 8.487655 9.693521 9.917353 8.980516 7.666636 31 32 33 34 35 31 C 0.000000 32 H 15.054401 0.000000 33 H 13.461866 4.166399 0.000000 34 H 10.072973 5.610092 6.085667 0.000000 35 H 10.098858 8.022996 6.978781 4.187789 0.000000 36 H 8.618858 6.900891 4.882270 3.961428 5.184875 37 H 6.628396 9.737021 9.759628 5.032263 7.665600 38 H 4.579111 11.772878 11.295705 6.812620 8.525431 39 H 2.673605 14.052527 13.176733 8.981602 9.940866 40 H 2.673769 13.255210 11.196415 8.610062 8.217709 41 H 4.593547 10.782943 8.885399 6.287675 6.416815 42 H 11.050151 5.198661 2.576492 4.789631 6.248937 43 H 11.272797 4.796776 3.545923 4.768900 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545746 0.000000 38 H 6.634018 2.243057 0.000000 39 H 8.333285 4.693602 2.450813 0.000000 40 H 6.514209 6.336645 4.950915 4.297953 0.000000 41 H 4.097743 4.789948 4.289929 4.949505 2.475368 42 H 2.495266 7.476716 8.882240 10.717168 8.887330 43 H 3.194470 6.906363 8.551389 10.578072 9.394744 41 42 43 41 H 0.000000 42 H 6.536326 0.000000 43 H 7.010330 1.774698 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): 0.3202125 0.0637648 0.0616383 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 2859.4101304058 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000042 -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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 612. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3208 3097. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 612. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1177 245. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000001006 0.000000106 -0.000000536 2 9 0.000000617 0.000001914 -0.000000472 3 9 0.000001394 -0.000000090 0.000000637 4 8 -0.000000458 0.000000004 -0.000000117 5 1 -0.000000387 0.000000061 -0.000000281 6 7 0.000000862 -0.000000156 0.000000439 7 7 0.000000074 -0.000000106 0.000000093 8 7 0.000000395 -0.000000445 0.000000389 9 7 -0.000000246 -0.000000259 0.000000030 10 7 -0.000000593 -0.000000636 -0.000000217 11 6 0.000000386 0.000000079 0.000000135 12 6 0.000000902 -0.000000436 0.000000638 13 6 0.000000231 -0.000000687 0.000000388 14 6 0.000000116 -0.000000149 0.000000029 15 6 0.000000459 0.000000155 0.000000177 16 6 0.000000348 0.000000842 -0.000000197 17 6 0.000000781 0.000001487 -0.000000197 18 6 0.000001302 0.000001242 0.000000101 19 6 0.000001336 0.000000751 0.000000409 20 6 0.000001194 0.000000384 0.000000456 21 6 0.000000091 -0.000000239 0.000000127 22 6 -0.000000372 -0.000000150 -0.000000092 23 6 -0.000001183 0.000000067 -0.000000555 24 6 -0.000000719 -0.000000114 -0.000000329 25 6 -0.000000727 -0.000000233 -0.000000252 26 6 -0.000001194 -0.000000095 -0.000000483 27 6 -0.000001144 -0.000000191 -0.000000513 28 6 -0.000000684 -0.000000371 -0.000000119 29 6 -0.000000237 -0.000000571 0.000000102 30 6 -0.000000237 -0.000000390 0.000000066 31 6 -0.000000702 -0.000000457 -0.000000030 32 1 0.000000210 0.000000320 -0.000000041 33 1 0.000001243 -0.000000637 0.000000820 34 1 -0.000000100 0.000000959 -0.000000422 35 1 0.000001564 0.000001563 0.000000092 36 1 0.000000388 -0.000000539 0.000000397 37 1 -0.000001578 0.000000161 -0.000000809 38 1 -0.000001548 0.000000013 -0.000000750 39 1 -0.000001510 -0.000000137 -0.000000657 40 1 0.000000147 -0.000000650 0.000000331 41 1 0.000000104 -0.000000494 0.000000244 42 1 0.000000604 -0.000000857 0.000000619 43 1 -0.000000120 -0.000001020 0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001914 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000024 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 160 208 210 211 224 225 226 239 DE= -2.09D-11 DEPred=-1.91D-11 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00042 0.00200 0.00309 0.00346 0.00658 Eigenvalues --- 0.01012 0.01321 0.01491 0.01656 0.01825 Eigenvalues --- 0.01897 0.01923 0.01977 0.02006 0.02037 Eigenvalues --- 0.02120 0.02165 0.02170 0.02186 0.02199 Eigenvalues --- 0.02225 0.02233 0.02290 0.02312 0.02432 Eigenvalues --- 0.02452 0.02534 0.02573 0.02700 0.02808 Eigenvalues --- 0.03074 0.03309 0.03497 0.03920 0.05480 Eigenvalues --- 0.05598 0.05824 0.06359 0.06744 0.07054 Eigenvalues --- 0.07201 0.07835 0.09069 0.10058 0.12771 Eigenvalues --- 0.13021 0.13213 0.15214 0.15705 0.15832 Eigenvalues --- 0.15886 0.15906 0.16001 0.16012 0.16098 Eigenvalues --- 0.16364 0.17419 0.19414 0.20223 0.21192 Eigenvalues --- 0.21880 0.22087 0.22629 0.22885 0.23722 Eigenvalues --- 0.24031 0.24191 0.24381 0.24516 0.24975 Eigenvalues --- 0.25057 0.25661 0.25890 0.26244 0.28242 Eigenvalues --- 0.28697 0.29650 0.30300 0.31689 0.31806 Eigenvalues --- 0.32985 0.33653 0.34412 0.34855 0.34916 Eigenvalues --- 0.35120 0.35297 0.35360 0.35406 0.35467 Eigenvalues --- 0.35481 0.35581 0.35674 0.35782 0.35936 Eigenvalues --- 0.36000 0.36096 0.36309 0.39944 0.41576 Eigenvalues --- 0.42651 0.42900 0.43414 0.46120 0.46627 Eigenvalues --- 0.46913 0.47142 0.48143 0.48589 0.49287 Eigenvalues --- 0.50539 0.51037 0.51545 0.52420 0.53903 Eigenvalues --- 0.54923 0.55493 0.56855 0.60270 0.61081 Eigenvalues --- 0.64638 0.66702 1.33802 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-6.70760338D-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: 0.67341 0.32659 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001477 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 -0.00000 -0.00000 -0.00000 3.29531 R2 3.24083 0.00000 0.00000 0.00000 0.00000 3.24083 R3 2.54101 0.00000 -0.00000 0.00000 0.00000 2.54101 R4 2.55794 0.00000 0.00000 -0.00000 -0.00000 2.55794 R5 1.85483 0.00000 0.00000 -0.00000 0.00000 1.85483 R6 2.60610 0.00000 0.00000 0.00000 0.00000 2.60610 R7 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R8 2.49689 0.00000 -0.00000 0.00000 0.00000 2.49689 R9 2.56053 -0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53144 0.00000 0.00000 -0.00000 0.00000 2.53144 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 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-0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 -0.00000 0.00000 -0.00026 D110 3.14140 0.00000 -0.00000 0.00000 0.00000 3.14140 D111 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.600922D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733009 5.276209 7.319072 2 9 0 -1.124211 7.878430 3.771815 3 9 0 3.834157 9.718470 3.960917 4 8 0 3.139137 5.677425 4.877605 5 1 0 3.376317 5.429708 3.957935 6 7 0 5.318605 7.406521 0.969540 7 7 0 4.495082 6.001972 2.519034 8 7 0 4.997053 7.113094 3.110123 9 7 0 2.016970 7.547540 8.471805 10 7 0 -0.448155 9.374186 15.437709 11 6 0 4.708245 6.228164 1.237130 12 6 0 5.478256 7.936422 2.169352 13 6 0 4.934063 7.260083 4.554955 14 6 0 3.530431 6.987301 5.059257 15 6 0 2.380817 8.044518 4.920499 16 6 0 1.044594 7.520277 4.566458 17 6 0 0.090864 8.347841 4.105465 18 6 0 0.283473 9.778372 4.193811 19 6 0 1.558944 10.217536 4.182594 20 6 0 2.589606 9.395876 4.384312 21 6 0 3.039594 7.615149 6.291357 22 6 0 2.290493 6.927907 7.363243 23 6 0 1.090021 5.482128 8.895553 24 6 0 1.333206 6.743667 9.357344 25 6 0 0.942606 7.293539 10.668628 26 6 0 0.246658 6.522425 11.606425 27 6 0 -0.113164 7.052113 12.832596 28 6 0 0.221092 8.374178 13.142836 29 6 0 0.916058 9.154779 12.215160 30 6 0 1.270752 8.614333 10.991096 31 6 0 -0.149295 8.927530 14.412506 32 1 0 4.413387 5.519015 0.476973 33 1 0 5.925089 8.892311 2.399082 34 1 0 0.837684 6.466693 4.694723 35 1 0 -0.579321 10.398603 4.430606 36 1 0 3.646651 8.420310 6.691225 37 1 0 0.580440 4.667281 9.387229 38 1 0 -0.020221 5.496170 11.383088 39 1 0 -0.652092 6.446655 13.551913 40 1 0 1.174947 10.179356 12.455888 41 1 0 1.809012 9.212614 10.267094 42 1 0 5.278739 8.256698 4.810832 43 1 0 5.595408 6.522601 5.016212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245788 0.000000 3 F 5.951950 5.292157 0.000000 4 O 2.845862 4.923752 4.201597 0.000000 5 H 3.744498 5.126952 4.313132 0.981535 0.000000 6 N 7.596795 7.041685 4.061654 4.797169 4.075633 7 N 5.585351 6.055330 4.040818 2.739849 1.910382 8 N 5.634126 6.204309 2.977274 2.938875 2.485832 9 N 2.562884 5.662722 5.325713 4.204148 5.167984 10 N 9.352174 11.780807 12.254529 11.749490 12.726771 11 C 6.837271 6.570049 4.512791 4.002308 3.132786 12 C 6.900959 6.794397 3.014708 4.231924 3.728377 13 C 4.671493 6.139898 2.757960 2.414678 2.476546 14 C 3.356386 4.910938 2.959372 1.379088 1.913834 15 C 3.719723 3.692192 2.415598 2.485965 2.958848 16 C 3.617546 2.337402 3.602832 2.807139 3.190253 17 C 4.739075 1.344647 3.988955 4.125445 4.396756 18 C 5.669028 2.401965 3.558818 5.043824 5.341554 19 C 5.855297 3.583222 2.339830 4.857228 5.126073 20 C 5.130130 4.058354 1.353601 3.791069 4.065859 21 C 2.869496 4.873877 3.238246 2.400704 3.214716 22 C 1.743802 5.045994 4.663256 2.909003 3.875531 23 C 1.714972 6.074354 7.058860 4.514524 5.441504 24 C 2.543192 6.206828 6.650235 4.946344 5.920676 25 C 3.989221 7.223562 7.696411 6.400978 7.377684 26 C 4.705708 8.068404 9.029875 7.372753 8.335958 27 C 6.079567 9.154385 10.069632 8.703397 9.673070 28 C 6.767535 9.480065 9.958363 9.170687 10.148288 29 C 6.299396 8.779626 8.773002 8.418657 9.386735 30 C 4.984026 7.641689 7.563966 7.034988 8.002537 31 C 8.197073 10.736637 11.212902 10.596759 11.574228 32 H 7.352395 6.862057 5.487149 4.584143 3.633261 33 H 7.406486 7.252930 2.737492 4.923423 4.573389 34 H 3.017627 2.587236 4.482340 2.439893 2.839516 35 H 6.318942 2.661237 4.490209 6.026298 6.368706 36 H 3.733844 5.619405 3.029020 3.327192 4.060500 37 H 2.444684 6.689558 8.096051 5.282426 6.154304 38 H 4.431526 8.051424 9.368707 7.234342 8.165402 39 H 6.775467 9.895614 11.082346 9.497829 10.454983 40 H 7.123143 9.273268 8.913380 9.030825 9.981001 41 H 4.918526 7.250689 6.642663 6.581291 7.521457 42 H 5.267522 6.497724 2.223949 3.351866 3.512623 43 H 4.666346 6.967071 3.798583 2.601308 2.690490 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197845 6.630634 6.149575 0.000000 10 N 15.698890 14.237261 13.664999 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830979 15.431862 12 C 1.321300 2.197955 1.339581 7.200878 14.602699 13 C 3.608950 2.433212 1.453655 4.892216 12.323638 14 C 4.483202 2.890356 2.442525 3.774906 11.368317 15 C 4.964647 3.795939 3.315072 3.604323 10.971910 16 C 5.587301 4.289880 4.231860 4.024673 11.128763 17 C 6.168418 5.236125 5.156161 4.838936 11.391387 18 C 6.432274 5.899469 5.522311 5.126681 11.274923 19 C 5.688636 5.399938 4.754824 5.073066 11.463738 20 C 4.802670 4.316097 3.553935 4.522373 11.463248 21 C 5.793027 4.353299 3.768814 2.409291 9.945570 22 C 7.090696 5.402215 5.044679 1.299104 8.870258 23 C 9.187268 7.247391 7.169111 2.303199 7.766203 24 C 9.310104 7.570341 7.251760 1.377652 6.860300 25 C 10.641168 8.983547 8.579166 2.458619 5.385856 26 C 11.817343 10.044932 9.752040 3.743088 4.826390 27 C 13.052273 11.344968 10.983830 4.878465 3.505832 28 C 13.232919 11.694423 11.182820 5.072183 2.591206 29 C 12.202573 10.805761 10.184532 4.219944 3.506286 30 C 10.875454 9.433799 8.845833 2.835792 4.827462 31 C 14.591940 13.099000 12.550734 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589242 16.196314 33 H 2.149183 3.226976 2.128954 7.345731 14.520890 34 H 5.902450 4.280905 4.497681 4.101865 11.203511 35 H 7.464387 6.980978 6.605618 5.585748 11.055449 36 H 6.046560 4.896465 4.044340 2.566720 9.704550 37 H 10.040475 8.017351 8.055465 3.346268 7.734421 38 H 11.857255 9.960685 9.809660 4.102906 5.626907 39 H 13.960182 12.182592 11.890666 5.843230 3.488303 40 H 12.521769 11.278958 10.552429 4.848543 3.489129 41 H 10.100680 8.806568 8.111339 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954267 12.123391 43 H 4.151324 2.778069 2.083239 5.079059 12.379976 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070896 3.611981 1.516217 0.000000 15 C 4.720516 4.144228 2.695928 1.567984 0.000000 16 C 5.116280 5.057337 3.898180 2.589653 1.478400 17 C 5.834430 5.739494 4.984159 3.819870 2.449525 18 C 6.397229 5.871711 5.300962 4.368273 2.816590 19 C 5.874432 4.961617 4.502956 3.884549 2.437619 20 C 4.942447 3.921780 3.176037 2.672440 1.468761 21 C 5.500303 4.800127 2.594259 1.467374 1.580378 22 C 6.623022 6.177009 3.871083 2.617121 2.687373 23 C 8.502915 8.397735 6.064535 4.789396 4.902351 24 C 8.808774 8.382800 6.024600 4.833291 4.740811 25 C 10.211181 9.655212 7.301360 6.185116 5.972722 26 C 11.292238 10.882434 8.499361 7.339256 7.181435 27 C 12.584900 12.072728 9.697273 8.585149 8.355003 28 C 12.902936 12.175663 9.859260 8.844173 8.507638 29 C 11.977600 11.100284 8.855110 7.920849 7.522650 30 C 10.613671 9.797235 7.528463 6.552869 6.197505 31 C 14.299398 13.510975 11.215713 10.236607 9.863030 32 H 1.080589 3.137188 4.464567 4.892117 5.500403 33 H 3.150956 1.079889 2.879946 4.054625 4.431497 34 H 5.195486 5.483841 4.174844 2.766731 2.218505 35 H 7.453134 6.918804 6.345328 5.377941 3.813677 36 H 5.973244 4.902679 2.750856 2.174935 2.208852 37 H 9.268184 9.315237 7.001966 5.728549 5.882071 38 H 11.217606 11.003682 8.618569 7.404150 7.350110 39 H 13.432603 13.013964 10.621302 9.482141 9.287249 40 H 12.407926 11.373744 9.223766 8.393311 7.924250 41 H 9.942472 8.981395 6.797563 5.919195 5.502498 42 H 4.148706 2.668296 1.085134 2.174779 2.907748 43 H 3.892970 3.180759 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446141 0.000000 19 C 2.772565 2.378438 1.349006 0.000000 20 C 2.436825 2.723940 2.345388 1.333446 0.000000 21 C 2.638996 3.742989 4.083556 3.662188 2.647697 22 C 3.118521 4.179438 4.711537 4.633935 3.879996 23 C 4.785100 5.670588 6.419861 6.697459 6.157717 24 C 4.861996 5.630188 6.080579 6.236727 5.774409 25 C 6.107232 6.701651 6.966499 7.141307 6.828255 26 C 7.154966 7.721452 8.096258 8.395785 8.118192 27 C 8.359941 8.825155 9.067437 9.361537 9.174513 28 C 8.658034 9.038348 9.058736 9.245201 9.130469 29 C 7.822452 8.191413 8.070382 8.128029 8.011309 30 C 6.521048 6.991071 6.966548 7.000643 6.782314 31 C 10.017504 10.326123 10.263184 10.451473 10.406036 32 H 5.663719 6.312877 7.000943 6.629901 5.798580 33 H 5.513550 6.102981 5.986150 4.899017 3.914098 34 H 1.081342 2.108004 3.394890 3.853740 3.427200 35 H 3.307615 2.181855 1.088657 2.160202 3.324110 36 H 3.477844 4.397162 4.403678 3.725825 2.718625 37 H 5.620930 6.456256 7.292669 7.671442 7.171160 38 H 7.190082 7.817171 8.373481 8.753980 8.426255 39 H 9.207052 9.664464 9.977459 10.338876 10.161270 40 H 8.326511 8.617381 8.319701 8.282288 8.231976 41 H 5.995464 6.454885 6.287457 6.171996 5.937174 42 H 4.304651 5.236401 5.258221 4.251640 2.951454 43 H 4.680550 5.870347 6.284349 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447337 6.306966 5.211372 4.269111 2.794650 29 C 6.478526 5.512634 4.953627 3.762258 2.420057 30 C 5.120030 4.128586 3.772886 2.484439 1.398628 31 C 8.822947 7.722898 6.621440 5.702782 4.228332 32 H 6.331521 7.342505 9.050891 9.478833 10.911696 33 H 5.010692 6.458488 8.787000 8.609266 9.786041 34 H 2.952388 3.073170 4.322039 4.697052 6.031768 35 H 4.930168 5.374191 6.847933 6.425657 7.132363 36 H 1.084756 2.125568 4.475303 3.907857 4.939758 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228584 6.869501 5.064282 4.650165 3.402000 40 H 6.932063 6.144216 5.894671 4.629253 3.402384 41 H 4.457882 3.726132 4.039134 2.673899 2.143534 42 H 2.759947 4.148505 6.475225 6.207033 7.351428 43 H 3.058079 4.073732 6.035759 6.087747 7.361571 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433683 2.452539 3.717616 32 H 11.926155 13.247697 13.643731 12.776350 11.401927 33 H 11.074119 12.194467 12.175068 11.023369 9.775624 34 H 6.937150 8.214123 8.682701 7.986797 6.666650 35 H 8.197523 9.055922 8.980084 8.023873 7.046021 36 H 6.270655 7.329707 7.304784 6.205597 4.916445 37 H 2.911666 4.247242 5.289120 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631896 9.740243 9.747609 8.640810 7.374789 43 H 8.487641 9.693505 9.917340 8.980508 7.666631 31 32 33 34 35 31 C 0.000000 32 H 15.054405 0.000000 33 H 13.461862 4.166399 0.000000 34 H 10.072991 5.610094 6.085661 0.000000 35 H 10.098876 8.023013 6.978779 4.187789 0.000000 36 H 8.618854 6.900893 4.882269 3.961431 5.184871 37 H 6.628396 9.737022 9.759628 5.032264 7.665586 38 H 4.579111 11.772882 11.295700 6.812647 8.525459 39 H 2.673605 14.052532 13.176728 8.981629 9.940897 40 H 2.673769 13.255213 11.196413 8.610069 8.217705 41 H 4.593547 10.782946 8.885398 6.287677 6.416798 42 H 11.050144 5.198662 2.576492 4.789631 6.248936 43 H 11.272783 4.796775 3.545925 4.768901 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634013 2.243057 0.000000 39 H 8.333279 4.693602 2.450813 0.000000 40 H 6.514207 6.336645 4.950915 4.297953 0.000000 41 H 4.097744 4.789948 4.289929 4.949505 2.475368 42 H 2.495267 7.476719 8.882231 10.717159 8.887327 43 H 3.194468 6.906367 8.551372 10.578054 9.394739 41 42 43 41 H 0.000000 42 H 6.536327 0.000000 43 H 7.010330 1.774698 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): 0.3202119 0.0637648 0.0616383 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 2859.4097684971 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000029 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1145. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 1676 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1145. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2841 561. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000000987 0.000000019 -0.000000490 2 9 0.000000716 0.000001953 -0.000000432 3 9 0.000001251 -0.000000145 0.000000708 4 8 -0.000000440 -0.000000065 -0.000000274 5 1 -0.000000407 0.000000087 -0.000000184 6 7 0.000000887 -0.000000091 0.000000467 7 7 0.000000075 -0.000000036 0.000000082 8 7 0.000000408 -0.000000443 0.000000286 9 7 -0.000000342 -0.000000239 -0.000000035 10 7 -0.000000670 -0.000000554 -0.000000051 11 6 0.000000325 -0.000000002 0.000000207 12 6 0.000000902 -0.000000444 0.000000656 13 6 0.000000311 -0.000000663 0.000000302 14 6 0.000000076 -0.000000266 0.000000115 15 6 0.000000559 0.000000476 0.000000117 16 6 0.000000308 0.000000909 -0.000000203 17 6 0.000000582 0.000001280 -0.000000237 18 6 0.000001390 0.000001291 0.000000129 19 6 0.000001694 0.000000655 0.000000421 20 6 0.000001030 0.000000404 0.000000308 21 6 0.000000121 -0.000000205 0.000000179 22 6 -0.000000345 -0.000000127 -0.000000040 23 6 -0.000001145 0.000000084 -0.000000571 24 6 -0.000000704 -0.000000131 -0.000000331 25 6 -0.000000711 -0.000000222 -0.000000263 26 6 -0.000001183 -0.000000120 -0.000000538 27 6 -0.000001192 -0.000000183 -0.000000434 28 6 -0.000000691 -0.000000417 -0.000000165 29 6 -0.000000210 -0.000000494 0.000000127 30 6 -0.000000228 -0.000000456 0.000000046 31 6 -0.000000642 -0.000000517 -0.000000149 32 1 0.000000179 0.000000312 -0.000000049 33 1 0.000001256 -0.000000659 0.000000859 34 1 -0.000000105 0.000000902 -0.000000415 35 1 0.000001475 0.000001598 0.000000099 36 1 0.000000367 -0.000000544 0.000000406 37 1 -0.000001557 0.000000174 -0.000000818 38 1 -0.000001578 0.000000036 -0.000000754 39 1 -0.000001546 -0.000000118 -0.000000682 40 1 0.000000169 -0.000000667 0.000000344 41 1 0.000000139 -0.000000506 0.000000260 42 1 0.000000600 -0.000000844 0.000000640 43 1 -0.000000136 -0.000001025 0.000000361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001953 RMS 0.000000654 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 0.000000036 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 160 208 210 211 224 225 226 240 DE= 4.59D-11 DEPred=-4.60D-12 R=-9.98D+00 Trust test=-9.98D+00 RLast= 6.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00018 0.00181 0.00292 0.00335 0.00652 Eigenvalues --- 0.01020 0.01352 0.01486 0.01658 0.01819 Eigenvalues --- 0.01895 0.01911 0.01974 0.02014 0.02035 Eigenvalues --- 0.02119 0.02164 0.02169 0.02190 0.02203 Eigenvalues --- 0.02226 0.02234 0.02300 0.02318 0.02427 Eigenvalues --- 0.02461 0.02530 0.02583 0.02745 0.02815 Eigenvalues --- 0.02998 0.03355 0.03552 0.03984 0.05512 Eigenvalues --- 0.05618 0.05775 0.06322 0.06739 0.07054 Eigenvalues --- 0.07365 0.07927 0.09197 0.10200 0.12912 Eigenvalues --- 0.13033 0.13628 0.15189 0.15725 0.15836 Eigenvalues --- 0.15904 0.15922 0.16001 0.16013 0.16118 Eigenvalues --- 0.16357 0.17415 0.19518 0.20287 0.21250 Eigenvalues --- 0.21909 0.22107 0.22683 0.22963 0.23736 Eigenvalues --- 0.24068 0.24237 0.24403 0.24586 0.24975 Eigenvalues --- 0.25038 0.25674 0.25867 0.26717 0.28186 Eigenvalues --- 0.28782 0.29719 0.30414 0.31703 0.31913 Eigenvalues --- 0.33117 0.33944 0.34443 0.34888 0.34956 Eigenvalues --- 0.35193 0.35332 0.35364 0.35407 0.35480 Eigenvalues --- 0.35490 0.35581 0.35768 0.35838 0.35981 Eigenvalues --- 0.36005 0.36225 0.36369 0.39971 0.41831 Eigenvalues --- 0.42705 0.42976 0.43512 0.46132 0.46736 Eigenvalues --- 0.46946 0.47313 0.48135 0.48693 0.49550 Eigenvalues --- 0.50530 0.51142 0.51818 0.52696 0.54030 Eigenvalues --- 0.54971 0.55676 0.56892 0.60319 0.61147 Eigenvalues --- 0.64647 0.66863 1.38265 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-2.64836478D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25166 0.74834 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001122 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 -0.00000 0.00000 3.29531 R2 3.24083 -0.00000 -0.00000 0.00000 -0.00000 3.24083 R3 2.54101 -0.00000 -0.00000 -0.00000 -0.00000 2.54101 R4 2.55794 -0.00000 0.00000 -0.00000 -0.00000 2.55794 R5 1.85483 -0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60610 0.00000 -0.00000 0.00000 -0.00000 2.60610 R7 2.55824 0.00000 0.00000 -0.00000 0.00000 2.55824 R8 2.49689 0.00000 -0.00000 0.00000 0.00000 2.49689 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 0.00000 -0.00000 2.49263 R11 2.53144 -0.00000 -0.00000 0.00000 -0.00000 2.53144 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.028790D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733018 5.276206 7.319076 2 9 0 -1.124212 7.878419 3.771819 3 9 0 3.834152 9.718471 3.960916 4 8 0 3.139142 5.677425 4.877606 5 1 0 3.376320 5.429708 3.957936 6 7 0 5.318601 7.406525 0.969538 7 7 0 4.495082 6.001975 2.519033 8 7 0 4.997052 7.113098 3.110122 9 7 0 2.016972 7.547541 8.471805 10 7 0 -0.448158 9.374188 15.437708 11 6 0 4.708243 6.228167 1.237129 12 6 0 5.478254 7.936426 2.169350 13 6 0 4.934064 7.260086 4.554954 14 6 0 3.530433 6.987302 5.059257 15 6 0 2.380816 8.044516 4.920500 16 6 0 1.044594 7.520272 4.566461 17 6 0 0.090862 8.347833 4.105467 18 6 0 0.283468 9.778365 4.193811 19 6 0 1.558938 10.217532 4.182593 20 6 0 2.589602 9.395875 4.384311 21 6 0 3.039595 7.615150 6.291358 22 6 0 2.290497 6.927907 7.363244 23 6 0 1.090029 5.482126 8.895556 24 6 0 1.333209 6.743667 9.357345 25 6 0 0.942607 7.293540 10.668628 26 6 0 0.246640 6.522432 11.606417 27 6 0 -0.113183 7.052121 12.832587 28 6 0 0.221090 8.374179 13.142835 29 6 0 0.916075 9.154774 12.215167 30 6 0 1.270770 8.614327 10.991103 31 6 0 -0.149297 8.927531 14.412504 32 1 0 4.413385 5.519018 0.476972 33 1 0 5.925086 8.892315 2.399080 34 1 0 0.837687 6.466688 4.694727 35 1 0 -0.579327 10.398594 4.430605 36 1 0 3.646651 8.420312 6.691224 37 1 0 0.580452 4.667278 9.387234 38 1 0 -0.020254 5.496183 11.383073 39 1 0 -0.652125 6.446668 13.551898 40 1 0 1.174977 10.179346 12.455901 41 1 0 1.809043 9.212604 10.267108 42 1 0 5.278738 8.256702 4.810831 43 1 0 5.595411 6.522606 5.016210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245790 0.000000 3 F 5.951950 5.292157 0.000000 4 O 2.845862 4.923752 4.201597 0.000000 5 H 3.744498 5.126950 4.313132 0.981535 0.000000 6 N 7.596795 7.041684 4.061653 4.797169 4.075633 7 N 5.585351 6.055327 4.040816 2.739849 1.910382 8 N 5.634126 6.204308 2.977273 2.938875 2.485832 9 N 2.562884 5.662719 5.325712 4.204149 5.167984 10 N 9.352174 11.780804 12.254528 11.749490 12.726771 11 C 6.837271 6.570047 4.512789 4.002308 3.132786 12 C 6.900959 6.794397 3.014708 4.231924 3.728378 13 C 4.671493 6.139898 2.757959 2.414678 2.476546 14 C 3.356386 4.910938 2.959372 1.379088 1.913834 15 C 3.719724 3.692192 2.415597 2.485965 2.958848 16 C 3.617547 2.337401 3.602832 2.807139 3.190252 17 C 4.739077 1.344647 3.988955 4.125444 4.396755 18 C 5.669030 2.401965 3.558818 5.043824 5.341553 19 C 5.855299 3.583222 2.339830 4.857228 5.126072 20 C 5.130131 4.058354 1.353601 3.791069 4.065858 21 C 2.869496 4.873877 3.238246 2.400704 3.214716 22 C 1.743802 5.045993 4.663256 2.909003 3.875531 23 C 1.714972 6.074354 7.058860 4.514524 5.441504 24 C 2.543192 6.206826 6.650235 4.946344 5.920676 25 C 3.989221 7.223559 7.696410 6.400979 7.377684 26 C 4.705708 8.068387 9.029872 7.372753 8.335958 27 C 6.079567 9.154369 10.069629 8.703397 9.673070 28 C 6.767535 9.480061 9.958362 9.170688 10.148288 29 C 6.299396 8.779634 8.773004 8.418657 9.386735 30 C 4.984026 7.641700 7.563967 7.034988 8.002537 31 C 8.197073 10.736633 11.212901 10.596759 11.574228 32 H 7.352395 6.862053 5.487147 4.584143 3.633261 33 H 7.406486 7.252931 2.737493 4.923424 4.573389 34 H 3.017627 2.587236 4.482340 2.439893 2.839515 35 H 6.318945 2.661237 4.490209 6.026298 6.368705 36 H 3.733844 5.619405 3.029019 3.327192 4.060500 37 H 2.444684 6.689559 8.096051 5.282426 6.154304 38 H 4.431526 8.051395 9.368702 7.234344 8.165402 39 H 6.775467 9.895591 11.082342 9.497830 10.454983 40 H 7.123143 9.273285 8.913383 9.030824 9.981001 41 H 4.918526 7.250711 6.642667 6.581290 7.521457 42 H 5.267521 6.497724 2.223949 3.351866 3.512623 43 H 4.666346 6.967071 3.798583 2.601307 2.690490 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197845 6.630634 6.149575 0.000000 10 N 15.698890 14.237260 13.664999 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830979 15.431861 12 C 1.321300 2.197955 1.339581 7.200878 14.602699 13 C 3.608950 2.433212 1.453655 4.892217 12.323639 14 C 4.483202 2.890356 2.442524 3.774906 11.368317 15 C 4.964647 3.795937 3.315072 3.604322 10.971908 16 C 5.587301 4.289878 4.231860 4.024671 11.128761 17 C 6.168417 5.236122 5.156160 4.838934 11.391384 18 C 6.432272 5.899465 5.522309 5.126680 11.274921 19 C 5.688634 5.399935 4.754822 5.073065 11.463737 20 C 4.802669 4.316095 3.553934 4.522372 11.463247 21 C 5.793027 4.353298 3.768813 2.409291 9.945570 22 C 7.090696 5.402215 5.044679 1.299104 8.870258 23 C 9.187268 7.247391 7.169111 2.303199 7.766203 24 C 9.310104 7.570340 7.251760 1.377652 6.860300 25 C 10.641167 8.983547 8.579167 2.458619 5.385856 26 C 11.817343 10.044933 9.752042 3.743088 4.826390 27 C 13.052273 11.344968 10.983831 4.878465 3.505831 28 C 13.232918 11.694423 11.182820 5.072183 2.591206 29 C 12.202573 10.805760 10.184531 4.219944 3.506286 30 C 10.875454 9.433798 8.845832 2.835792 4.827462 31 C 14.591940 13.099000 12.550734 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589241 16.196313 33 H 2.149183 3.226976 2.128954 7.345732 14.520890 34 H 5.902450 4.280904 4.497681 4.101863 11.203508 35 H 7.464384 6.980974 6.605617 5.585748 11.055447 36 H 6.046559 4.896465 4.044340 2.566721 9.704551 37 H 10.040475 8.017351 8.055465 3.346268 7.734421 38 H 11.857255 9.960687 9.809663 4.102906 5.626907 39 H 13.960182 12.182594 11.890669 5.843230 3.488303 40 H 12.521769 11.278957 10.552427 4.848543 3.489129 41 H 10.100679 8.806566 8.111336 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954267 12.123391 43 H 4.151324 2.778070 2.083240 5.079061 12.379978 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070895 3.611981 1.516217 0.000000 15 C 4.720515 4.144229 2.695928 1.567984 0.000000 16 C 5.116279 5.057338 3.898180 2.589653 1.478400 17 C 5.834428 5.739494 4.984159 3.819870 2.449525 18 C 6.397226 5.871710 5.300961 4.368273 2.816589 19 C 5.874428 4.961616 4.502956 3.884549 2.437620 20 C 4.942445 3.921779 3.176037 2.672440 1.468761 21 C 5.500303 4.800127 2.594259 1.467374 1.580378 22 C 6.623022 6.177009 3.871084 2.617121 2.687373 23 C 8.502915 8.397735 6.064535 4.789396 4.902351 24 C 8.808774 8.382800 6.024600 4.833292 4.740810 25 C 10.211181 9.655212 7.301361 6.185116 5.972720 26 C 11.292237 10.882435 8.499365 7.339257 7.181429 27 C 12.584900 12.072729 9.697276 8.585150 8.354999 28 C 12.902935 12.175663 9.859261 8.844173 8.507637 29 C 11.977599 11.100283 8.855109 7.920849 7.522653 30 C 10.613670 9.797235 7.528461 6.552869 6.197509 31 C 14.299398 13.510975 11.215714 10.236607 9.863029 32 H 1.080589 3.137188 4.464567 4.892116 5.500402 33 H 3.150956 1.079889 2.879946 4.054625 4.431498 34 H 5.195486 5.483842 4.174844 2.766731 2.218505 35 H 7.453130 6.918803 6.345328 5.377941 3.813677 36 H 5.973243 4.902679 2.750856 2.174935 2.208852 37 H 9.268184 9.315237 7.001966 5.728549 5.882071 38 H 11.217605 11.003684 8.618575 7.404151 7.350101 39 H 13.432603 13.013966 10.621307 9.482142 9.287243 40 H 12.407926 11.373742 9.223762 8.393310 7.924255 41 H 9.942471 8.981393 6.797557 5.919194 5.502505 42 H 4.148706 2.668296 1.085134 2.174779 2.907748 43 H 3.892970 3.180759 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446140 0.000000 19 C 2.772565 2.378439 1.349006 0.000000 20 C 2.436825 2.723940 2.345387 1.333447 0.000000 21 C 2.638996 3.742990 4.083557 3.662189 2.647697 22 C 3.118520 4.179438 4.711537 4.633935 3.879996 23 C 4.785099 5.670588 6.419861 6.697460 6.157717 24 C 4.861994 5.630187 6.080578 6.236726 5.774409 25 C 6.107230 6.701649 6.966497 7.141306 6.828253 26 C 7.154956 7.721438 8.096245 8.395776 8.118187 27 C 8.359932 8.825142 9.067425 9.361529 9.174508 28 C 8.658032 9.038345 9.058734 9.245200 9.130468 29 C 7.822456 8.191421 8.070391 8.128036 8.011312 30 C 6.521054 6.991080 6.966558 7.000652 6.782318 31 C 10.017501 10.326120 10.263182 10.451472 10.406035 32 H 5.663717 6.312874 7.000938 6.629897 5.798578 33 H 5.513551 6.102982 5.986150 4.899017 3.914099 34 H 1.081342 2.108004 3.394890 3.853740 3.427200 35 H 3.307615 2.181855 1.088657 2.160202 3.324110 36 H 3.477843 4.397162 4.403678 3.725826 2.718625 37 H 5.620930 6.456257 7.292671 7.671443 7.171161 38 H 7.190066 7.817149 8.373459 8.753965 8.426245 39 H 9.207039 9.664446 9.977441 10.338863 10.161263 40 H 8.326520 8.617395 8.319718 8.282301 8.231983 41 H 5.995477 6.454905 6.287480 6.172014 5.937184 42 H 4.304651 5.236401 5.258221 4.251641 2.951455 43 H 4.680550 5.870347 6.284349 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864287 3.588322 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447338 6.306966 5.211372 4.269111 2.794650 29 C 6.478526 5.512634 4.953627 3.762258 2.420057 30 C 5.120030 4.128586 3.772886 2.484439 1.398628 31 C 8.822947 7.722898 6.621440 5.702782 4.228332 32 H 6.331520 7.342504 9.050890 9.478833 10.911695 33 H 5.010692 6.458488 8.787000 8.609267 9.786042 34 H 2.952388 3.073169 4.322037 4.697049 6.031765 35 H 4.930169 5.374192 6.847934 6.425656 7.132361 36 H 1.084756 2.125568 4.475303 3.907858 4.939758 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228584 6.869501 5.064282 4.650165 3.402000 40 H 6.932063 6.144216 5.894671 4.629253 3.402384 41 H 4.457881 3.726132 4.039134 2.673899 2.143534 42 H 2.759947 4.148505 6.475225 6.207034 7.351429 43 H 3.058079 4.073732 6.035759 6.087749 7.361573 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433683 2.452539 3.717616 32 H 11.926154 13.247696 13.643730 12.776350 11.401927 33 H 11.074121 12.194469 12.175069 11.023368 9.775623 34 H 6.937139 8.214113 8.682698 7.986800 6.666654 35 H 8.197507 9.055908 8.980082 8.023884 7.046035 36 H 6.270657 7.329709 7.304784 6.205596 4.916443 37 H 2.911666 4.247242 5.289120 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631900 9.740247 9.747610 8.640808 7.374787 43 H 8.487648 9.693512 9.917342 8.980506 7.666627 31 32 33 34 35 31 C 0.000000 32 H 15.054404 0.000000 33 H 13.461862 4.166399 0.000000 34 H 10.072988 5.610094 6.085663 0.000000 35 H 10.098874 8.023008 6.978780 4.187789 0.000000 36 H 8.618855 6.900893 4.882269 3.961430 5.184872 37 H 6.628396 9.737022 9.759628 5.032263 7.665588 38 H 4.579111 11.772880 11.295703 6.812630 8.525433 39 H 2.673605 14.052530 13.176731 8.981615 9.940875 40 H 2.673769 13.255213 11.196411 8.610077 8.217726 41 H 4.593547 10.782946 8.885395 6.287688 6.416825 42 H 11.050145 5.198661 2.576492 4.789631 6.248936 43 H 11.272785 4.796776 3.545924 4.768901 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634016 2.243057 0.000000 39 H 8.333282 4.693602 2.450813 0.000000 40 H 6.514205 6.336645 4.950915 4.297953 0.000000 41 H 4.097740 4.789948 4.289929 4.949505 2.475368 42 H 2.495267 7.476719 8.882238 10.717164 8.887323 43 H 3.194468 6.906367 8.551385 10.578064 9.394732 41 42 43 41 H 0.000000 42 H 6.536321 0.000000 43 H 7.010321 1.774698 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): 0.3202120 0.0637648 0.0616383 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 2859.4098512992 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000017 -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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1524. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3247 355. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1524. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2200 167. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000001003 0.000000139 -0.000000508 2 9 0.000000590 0.000001916 -0.000000484 3 9 0.000001327 -0.000000102 0.000000681 4 8 -0.000000430 -0.000000000 -0.000000243 5 1 -0.000000398 0.000000072 -0.000000193 6 7 0.000000889 -0.000000143 0.000000512 7 7 0.000000050 -0.000000147 0.000000053 8 7 0.000000432 -0.000000386 0.000000382 9 7 -0.000000207 -0.000000231 -0.000000096 10 7 -0.000000685 -0.000000518 0.000000055 11 6 0.000000367 0.000000073 0.000000140 12 6 0.000000896 -0.000000420 0.000000515 13 6 0.000000232 -0.000000656 0.000000401 14 6 -0.000000004 -0.000000190 0.000000158 15 6 0.000000481 0.000000295 0.000000113 16 6 0.000000356 0.000000939 -0.000000192 17 6 0.000000826 0.000001302 -0.000000169 18 6 0.000001267 0.000001286 0.000000115 19 6 0.000001540 0.000000810 0.000000403 20 6 0.000001125 0.000000220 0.000000416 21 6 0.000000117 -0.000000236 0.000000153 22 6 -0.000000319 -0.000000132 -0.000000148 23 6 -0.000001178 0.000000022 -0.000000603 24 6 -0.000000751 -0.000000153 -0.000000241 25 6 -0.000000720 -0.000000215 -0.000000247 26 6 -0.000001159 -0.000000156 -0.000000481 27 6 -0.000001117 -0.000000169 -0.000000407 28 6 -0.000000694 -0.000000397 -0.000000132 29 6 -0.000000286 -0.000000501 0.000000131 30 6 -0.000000277 -0.000000388 0.000000048 31 6 -0.000000597 -0.000000588 -0.000000334 32 1 0.000000199 0.000000317 -0.000000019 33 1 0.000001241 -0.000000666 0.000000868 34 1 -0.000000090 0.000000985 -0.000000434 35 1 0.000001524 0.000001574 0.000000096 36 1 0.000000356 -0.000000574 0.000000395 37 1 -0.000001582 0.000000166 -0.000000804 38 1 -0.000001521 0.000000015 -0.000000734 39 1 -0.000001477 -0.000000145 -0.000000665 40 1 0.000000118 -0.000000656 0.000000308 41 1 0.000000080 -0.000000480 0.000000227 42 1 0.000000607 -0.000000856 0.000000625 43 1 -0.000000126 -0.000001024 0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001916 RMS 0.000000650 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 0.000000053 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 160 208 210 211 224 225 226 241 DE= -9.09D-12 DEPred=-1.03D-11 R= 8.84D-01 Trust test= 8.84D-01 RLast= 4.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00083 0.00159 0.00240 0.00349 0.00645 Eigenvalues --- 0.00984 0.01238 0.01492 0.01661 0.01830 Eigenvalues --- 0.01896 0.01916 0.01978 0.01993 0.02039 Eigenvalues --- 0.02119 0.02150 0.02170 0.02187 0.02205 Eigenvalues --- 0.02228 0.02234 0.02284 0.02312 0.02433 Eigenvalues --- 0.02440 0.02538 0.02568 0.02722 0.02788 Eigenvalues --- 0.03165 0.03251 0.03411 0.03870 0.05413 Eigenvalues --- 0.05567 0.05829 0.06372 0.06749 0.06906 Eigenvalues --- 0.07178 0.07801 0.09089 0.10073 0.12639 Eigenvalues --- 0.12977 0.13614 0.15224 0.15653 0.15829 Eigenvalues --- 0.15902 0.15910 0.16001 0.16011 0.16079 Eigenvalues --- 0.16376 0.17418 0.19444 0.20065 0.21181 Eigenvalues --- 0.21733 0.22082 0.22556 0.22789 0.23684 Eigenvalues --- 0.23954 0.24182 0.24328 0.24425 0.24974 Eigenvalues --- 0.25040 0.25660 0.25753 0.25920 0.28142 Eigenvalues --- 0.28665 0.29710 0.30462 0.31420 0.31665 Eigenvalues --- 0.32429 0.33300 0.34458 0.34831 0.34911 Eigenvalues --- 0.35097 0.35260 0.35353 0.35402 0.35475 Eigenvalues --- 0.35501 0.35555 0.35646 0.35770 0.35916 Eigenvalues --- 0.35995 0.36099 0.36286 0.39950 0.41536 Eigenvalues --- 0.42235 0.42799 0.43470 0.46113 0.46458 Eigenvalues --- 0.46885 0.47326 0.47994 0.48445 0.49131 Eigenvalues --- 0.50530 0.50987 0.51612 0.52229 0.53880 Eigenvalues --- 0.54746 0.55344 0.56856 0.60423 0.60806 Eigenvalues --- 0.64680 0.66120 1.38925 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-8.61906875D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23753 0.76247 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002580 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 -0.00000 0.00000 0.00000 3.29531 R2 3.24083 -0.00000 0.00000 -0.00000 -0.00000 3.24083 R3 2.54101 0.00000 0.00000 -0.00000 -0.00000 2.54101 R4 2.55794 0.00000 0.00000 -0.00000 -0.00000 2.55794 R5 1.85483 -0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60610 -0.00000 0.00000 0.00000 0.00000 2.60610 R7 2.55824 -0.00000 -0.00000 0.00000 -0.00000 2.55824 R8 2.49689 -0.00000 -0.00000 -0.00000 -0.00000 2.49689 R9 2.56053 0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53144 0.00000 0.00000 -0.00000 0.00000 2.53144 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 -0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60338 0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05061 -0.00000 -0.00000 0.00000 0.00000 2.05061 R20 2.06492 0.00000 -0.00000 0.00000 0.00000 2.06492 R21 2.96306 -0.00000 -0.00000 0.00000 0.00000 2.96306 R22 2.77293 -0.00000 0.00000 -0.00000 -0.00000 2.77293 R23 2.79377 -0.00000 0.00000 0.00000 0.00000 2.79377 R24 2.77556 -0.00000 0.00000 -0.00000 -0.00000 2.77556 R25 2.98648 -0.00000 0.00000 -0.00000 -0.00000 2.98648 R26 2.54024 -0.00000 -0.00000 0.00000 0.00000 2.54024 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73281 0.00000 0.00000 -0.00000 -0.00000 2.73281 R29 2.54925 0.00000 -0.00000 0.00000 0.00000 2.54925 R30 2.05726 0.00000 -0.00000 0.00000 0.00000 2.05726 R31 2.51985 -0.00000 -0.00000 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1.79678 0.00000 -0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 -0.00000 -0.00000 -0.00000 1.79616 A5 1.90786 -0.00000 -0.00000 0.00000 0.00000 1.90786 A6 2.09492 -0.00000 -0.00000 0.00000 0.00000 2.09492 A7 2.28028 0.00000 0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 0.00000 0.00000 -0.00000 -0.00000 1.95486 A9 1.99789 0.00000 0.00000 0.00000 0.00000 1.99789 A10 2.15941 0.00000 -0.00000 -0.00000 -0.00000 2.15941 A11 2.12589 -0.00000 -0.00000 0.00000 -0.00000 2.12589 A12 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21201 0.00000 -0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 -0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93105 0.00000 0.00000 0.00000 0.00000 1.93105 A16 1.88965 0.00000 0.00000 -0.00000 0.00000 1.88965 A17 1.90190 -0.00000 -0.00000 0.00000 0.00000 1.90190 A18 1.96151 0.00000 0.00000 0.00000 0.00000 1.96151 A19 1.87389 -0.00000 0.00000 -0.00000 -0.00000 1.87388 A20 1.90506 0.00000 -0.00000 -0.00000 -0.00000 1.90506 A21 1.97114 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00005 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 0.000026 0.000004 NO Predicted change in Energy=-6.666392D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733063 5.276190 7.319091 2 9 0 -1.124212 7.878437 3.771865 3 9 0 3.834164 9.718465 3.960920 4 8 0 3.139143 5.677420 4.877603 5 1 0 3.376308 5.429708 3.957927 6 7 0 5.318581 7.406529 0.969523 7 7 0 4.495054 6.001981 2.519016 8 7 0 4.997043 7.113094 3.110107 9 7 0 2.016983 7.547536 8.471806 10 7 0 -0.448214 9.374205 15.437679 11 6 0 4.708209 6.228178 1.237112 12 6 0 5.478250 7.936421 2.169337 13 6 0 4.934069 7.260075 4.554940 14 6 0 3.530441 6.987295 5.059256 15 6 0 2.380828 8.044516 4.920512 16 6 0 1.044600 7.520279 4.566485 17 6 0 0.090868 8.347845 4.105501 18 6 0 0.283482 9.778375 4.193843 19 6 0 1.558954 10.217537 4.182614 20 6 0 2.589616 9.395874 4.384324 21 6 0 3.039617 7.615141 6.291362 22 6 0 2.290521 6.927898 7.363251 23 6 0 1.090065 5.482112 8.895568 24 6 0 1.333227 6.743660 9.357348 25 6 0 0.942610 7.293538 10.668625 26 6 0 0.246649 6.522427 11.606416 27 6 0 -0.113189 7.052121 12.832580 28 6 0 0.221063 8.374187 13.142819 29 6 0 0.916042 9.154784 12.215149 30 6 0 1.270752 8.614333 10.991092 31 6 0 -0.149340 8.927544 14.412481 32 1 0 4.413336 5.519037 0.476953 33 1 0 5.925097 8.892303 2.399069 34 1 0 0.837689 6.466696 4.694754 35 1 0 -0.579308 10.398609 4.430645 36 1 0 3.646681 8.420298 6.691227 37 1 0 0.580497 4.667262 9.387249 38 1 0 -0.020229 5.496173 11.383079 39 1 0 -0.652127 6.446666 13.551892 40 1 0 1.174929 10.179361 12.455876 41 1 0 1.809022 9.212611 10.267095 42 1 0 5.278751 8.256687 4.810820 43 1 0 5.595416 6.522588 5.016187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245810 0.000000 3 F 5.951953 5.292159 0.000000 4 O 2.845859 4.923751 4.201595 0.000000 5 H 3.744495 5.126946 4.313128 0.981535 0.000000 6 N 7.596796 7.041691 4.061650 4.797172 4.075636 7 N 5.585346 6.055318 4.040806 2.739848 1.910381 8 N 5.634122 6.204309 2.977269 2.938876 2.485834 9 N 2.562884 5.662690 5.325709 4.204149 5.167984 10 N 9.352174 11.780726 12.254520 11.749491 12.726771 11 C 6.837269 6.570043 4.512780 4.002309 3.132787 12 C 6.900958 6.794407 3.014709 4.231928 3.728381 13 C 4.671485 6.139899 2.757958 2.414678 2.476548 14 C 3.356383 4.910937 2.959371 1.379089 1.913833 15 C 3.719732 3.692192 2.415597 2.485965 2.958846 16 C 3.617562 2.337401 3.602833 2.807139 3.190249 17 C 4.739096 1.344647 3.988956 4.125444 4.396750 18 C 5.669050 2.401965 3.558818 5.043823 5.341547 19 C 5.855314 3.583222 2.339830 4.857228 5.126066 20 C 5.130140 4.058355 1.353601 3.791069 4.065854 21 C 2.869495 4.873876 3.238246 2.400705 3.214715 22 C 1.743803 5.045987 4.663256 2.909003 3.875530 23 C 1.714972 6.074350 7.058860 4.514522 5.441502 24 C 2.543193 6.206799 6.650233 4.946344 5.920675 25 C 3.989221 7.223515 7.696406 6.400979 7.377683 26 C 4.705708 8.068347 9.029869 7.372753 8.335957 27 C 6.079567 9.154317 10.069624 8.703397 9.673069 28 C 6.767535 9.479995 9.958356 9.170689 10.148288 29 C 6.299396 8.779564 8.772997 8.418659 9.386735 30 C 4.984026 7.641638 7.563961 7.034990 8.002537 31 C 8.197073 10.736560 11.212894 10.596760 11.574228 32 H 7.352394 6.862044 5.487136 4.584144 3.633262 33 H 7.406487 7.252948 2.737503 4.923428 4.573394 34 H 3.017638 2.587237 4.482341 2.439894 2.839515 35 H 6.318968 2.661237 4.490209 6.026299 6.368700 36 H 3.733840 5.619405 3.029020 3.327192 4.060500 37 H 2.444684 6.689561 8.096052 5.282424 6.154301 38 H 4.431526 8.051369 9.368700 7.234342 8.165400 39 H 6.775467 9.895542 11.082338 9.497829 10.454982 40 H 7.123143 9.273207 8.913374 9.030827 9.981002 41 H 4.918526 7.250648 6.642660 6.581293 7.521458 42 H 5.267513 6.497726 2.223950 3.351866 3.512624 43 H 4.666331 6.967071 3.798582 2.601306 2.690491 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197847 6.630632 6.149578 0.000000 10 N 15.698892 14.237262 13.665009 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830977 15.431859 12 C 1.321300 2.197955 1.339581 7.200883 14.602709 13 C 3.608950 2.433212 1.453655 4.892225 12.323656 14 C 4.483204 2.890353 2.442525 3.774907 11.368320 15 C 4.964649 3.795930 3.315071 3.604311 10.971888 16 C 5.587307 4.289871 4.231861 4.024649 11.128719 17 C 6.168422 5.236112 5.156159 4.838909 11.391325 18 C 6.432272 5.899452 5.522306 5.126659 11.274864 19 C 5.688631 5.399921 4.754818 5.073052 11.463699 20 C 4.802668 4.316084 3.553931 4.522364 11.463225 21 C 5.793028 4.353295 3.768813 2.409292 9.945570 22 C 7.090698 5.402212 5.044680 1.299103 8.870258 23 C 9.187269 7.247387 7.169110 2.303199 7.766203 24 C 9.310106 7.570339 7.251762 1.377652 6.860300 25 C 10.641169 8.983546 8.579172 2.458619 5.385855 26 C 11.817345 10.044931 9.752046 3.743088 4.826390 27 C 13.052274 11.344968 10.983837 4.878465 3.505832 28 C 13.232921 11.694424 11.182828 5.072183 2.591206 29 C 12.202576 10.805761 10.184540 4.219945 3.506285 30 C 10.875457 9.433799 8.845840 2.835792 4.827461 31 C 14.591943 13.099001 12.550743 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589237 16.196305 33 H 2.149183 3.226976 2.128954 7.345740 14.520905 34 H 5.902460 4.280902 4.497685 4.101837 11.203463 35 H 7.464383 6.980961 6.605614 5.585726 11.055377 36 H 6.046560 4.896462 4.044340 2.566728 9.704561 37 H 10.040476 8.017347 8.055463 3.346268 7.734420 38 H 11.857256 9.960684 9.809665 4.102906 5.626907 39 H 13.960183 12.182593 11.890674 5.843230 3.488303 40 H 12.521772 11.278959 10.552438 4.848544 3.489128 41 H 10.100682 8.806568 8.111345 2.457394 5.644126 42 H 3.934453 3.309116 2.068717 4.954275 12.123411 43 H 4.151323 2.778073 2.083240 5.079075 12.380011 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481926 2.538638 0.000000 14 C 4.070894 3.611984 1.516217 0.000000 15 C 4.720511 4.144234 2.695929 1.567984 0.000000 16 C 5.116276 5.057346 3.898181 2.589653 1.478400 17 C 5.834422 5.739503 4.984159 3.819870 2.449525 18 C 6.397215 5.871715 5.300961 4.368273 2.816589 19 C 5.874416 4.961618 4.502956 3.884549 2.437620 20 C 4.942437 3.921783 3.176037 2.672440 1.468761 21 C 5.500301 4.800130 2.594260 1.467374 1.580378 22 C 6.623021 6.177012 3.871085 2.617121 2.687371 23 C 8.502913 8.397737 6.064533 4.789395 4.902351 24 C 8.808772 8.382804 6.024606 4.833292 4.740802 25 C 10.211179 9.655218 7.301370 6.185118 5.972708 26 C 11.292235 10.882440 8.499373 7.339258 7.181419 27 C 12.584897 12.072735 9.697287 8.585151 8.354985 28 C 12.902934 12.175671 9.859276 8.844176 8.507620 29 C 11.977598 11.100293 8.855126 7.920852 7.522634 30 C 10.613669 9.797243 7.528476 6.552871 6.197491 31 C 14.299396 13.510984 11.215731 10.236610 9.863010 32 H 1.080589 3.137188 4.464567 4.892115 5.500396 33 H 3.150956 1.079889 2.879946 4.054630 4.431508 34 H 5.195489 5.483852 4.174845 2.766731 2.218504 35 H 7.453119 6.918808 6.345327 5.377941 3.813677 36 H 5.973241 4.902681 2.750856 2.174934 2.208852 37 H 9.268183 9.315238 7.001963 5.728547 5.882072 38 H 11.217603 11.003687 8.618579 7.404151 7.350095 39 H 13.432600 13.013972 10.621316 9.482142 9.287231 40 H 12.407925 11.373753 9.223782 8.393314 7.924233 41 H 9.942470 8.981402 6.797575 5.919198 5.502486 42 H 4.148706 2.668296 1.085134 2.174779 2.907749 43 H 3.892971 3.180756 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446140 0.000000 19 C 2.772565 2.378439 1.349006 0.000000 20 C 2.436825 2.723940 2.345387 1.333446 0.000000 21 C 2.638995 3.742989 4.083558 3.662191 2.647698 22 C 3.118514 4.179433 4.711536 4.633936 3.879996 23 C 4.785096 5.670588 6.419865 6.697464 6.157719 24 C 4.861976 5.630166 6.080563 6.236717 5.774403 25 C 6.107203 6.701614 6.966467 7.141288 6.828242 26 C 7.154932 7.721409 8.096221 8.395761 8.118177 27 C 8.359902 8.825104 9.067391 9.361507 9.174495 28 C 8.657994 9.038295 9.058687 9.245169 9.130450 29 C 7.822416 8.191365 8.070338 8.128001 8.011292 30 C 6.521017 6.991031 6.966512 7.000621 6.782300 31 C 10.017461 10.326064 10.263129 10.451437 10.406015 32 H 5.663711 6.312863 7.000923 6.629881 5.798566 33 H 5.513565 6.102998 5.986164 4.899029 3.914110 34 H 1.081343 2.108004 3.394890 3.853741 3.427200 35 H 3.307615 2.181855 1.088657 2.160202 3.324109 36 H 3.477842 4.397162 4.403681 3.725830 2.718628 37 H 5.620931 6.456260 7.292679 7.671451 7.171164 38 H 7.190050 7.817130 8.373447 8.753959 8.426241 39 H 9.207011 9.664410 9.977411 10.338844 10.161251 40 H 8.326476 8.617333 8.319655 8.282258 8.231959 41 H 5.995438 6.454852 6.287428 6.171978 5.937163 42 H 4.304653 5.236403 5.258223 4.251642 2.951456 43 H 4.680550 5.870346 6.284349 5.535387 4.205932 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219635 1.365236 0.000000 25 C 4.864288 3.588322 2.539043 1.474583 0.000000 26 C 6.102826 4.727184 3.023625 2.507569 1.399437 27 C 7.283180 5.975518 4.405997 3.776838 2.419854 28 C 7.447339 6.306966 5.211372 4.269112 2.794650 29 C 6.478527 5.512634 4.953627 3.762258 2.420057 30 C 5.120032 4.128586 3.772886 2.484439 1.398628 31 C 8.822949 7.722898 6.621439 5.702782 4.228332 32 H 6.331517 7.342502 9.050888 9.478829 10.911690 33 H 5.010697 6.458493 8.787004 8.609274 9.786051 34 H 2.952384 3.073158 4.322029 4.697026 6.031733 35 H 4.930171 5.374191 6.847940 6.425640 7.132328 36 H 1.084756 2.125569 4.475303 3.907862 4.939766 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228584 6.869501 5.064282 4.650165 3.402000 40 H 6.932065 6.144217 5.894671 4.629253 3.402384 41 H 4.457883 3.726133 4.039134 2.673899 2.143534 42 H 2.759947 4.148506 6.475223 6.207039 7.351439 43 H 3.058080 4.073735 6.035757 6.087759 7.361591 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783512 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433682 2.452539 3.717616 32 H 11.926149 13.247690 13.643724 12.776344 11.401921 33 H 11.074129 12.194479 12.175082 11.023382 9.775636 34 H 6.937110 8.214079 8.682658 7.986757 6.666615 35 H 8.197480 9.055868 8.980025 8.023819 7.045980 36 H 6.270663 7.329716 7.304794 6.205608 4.916454 37 H 2.911665 4.247241 5.289120 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867357 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631908 9.740258 9.747626 8.640827 7.374803 43 H 8.487663 9.693533 9.917370 8.980537 7.666655 31 32 33 34 35 31 C 0.000000 32 H 15.054397 0.000000 33 H 13.461876 4.166398 0.000000 34 H 10.072945 5.610095 6.085677 0.000000 35 H 10.098810 8.022992 6.978793 4.187789 0.000000 36 H 8.618865 6.900890 4.882273 3.961427 5.184875 37 H 6.628395 9.737020 9.759631 5.032258 7.665599 38 H 4.579111 11.772876 11.295709 6.812608 8.525420 39 H 2.673605 14.052524 13.176740 8.981583 9.940840 40 H 2.673769 13.255207 11.196428 8.610031 8.217649 41 H 4.593547 10.782941 8.885410 6.287648 6.416764 42 H 11.050164 5.198661 2.576493 4.789632 6.248938 43 H 11.272816 4.796778 3.545920 4.768901 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545746 0.000000 38 H 6.634019 2.243056 0.000000 39 H 8.333288 4.693601 2.450812 0.000000 40 H 6.514218 6.336645 4.950915 4.297953 0.000000 41 H 4.097753 4.789948 4.289929 4.949505 2.475368 42 H 2.495266 7.476716 8.882242 10.717175 8.887346 43 H 3.194469 6.906362 8.551392 10.578082 9.394768 41 42 43 41 H 0.000000 42 H 6.536340 0.000000 43 H 7.010352 1.774698 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): 0.3202133 0.0637649 0.0616383 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 2859.4106055228 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000024 -0.000010 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3205. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1203 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3205. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2160 360. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000001103 0.000000092 -0.000000522 2 9 0.000000522 0.000001873 -0.000000534 3 9 0.000001478 -0.000000056 0.000000622 4 8 -0.000000417 0.000000122 -0.000000336 5 1 -0.000000374 0.000000067 -0.000000128 6 7 0.000000876 -0.000000216 0.000000469 7 7 0.000000197 -0.000000060 -0.000000040 8 7 0.000000425 -0.000000329 0.000000490 9 7 -0.000000163 -0.000000287 0.000000121 10 7 -0.000000629 -0.000000580 0.000000041 11 6 0.000000339 -0.000000157 -0.000000010 12 6 0.000000777 -0.000000267 0.000000730 13 6 0.000000174 -0.000000645 0.000000415 14 6 0.000000075 -0.000000270 0.000000149 15 6 0.000000396 0.000000091 0.000000212 16 6 0.000000332 0.000000952 -0.000000219 17 6 0.000001034 0.000001395 -0.000000158 18 6 0.000001312 0.000001354 0.000000134 19 6 0.000001262 0.000000810 0.000000405 20 6 0.000001126 0.000000181 0.000000447 21 6 0.000000144 -0.000000159 -0.000000015 22 6 -0.000000324 -0.000000169 -0.000000150 23 6 -0.000001237 0.000000099 -0.000000574 24 6 -0.000000713 -0.000000093 -0.000000268 25 6 -0.000000713 -0.000000225 -0.000000231 26 6 -0.000001187 -0.000000077 -0.000000659 27 6 -0.000001227 -0.000000455 -0.000000481 28 6 -0.000000628 -0.000000495 -0.000000275 29 6 -0.000000064 -0.000000338 -0.000000029 30 6 -0.000000228 -0.000000566 0.000000002 31 6 -0.000000743 -0.000000337 0.000000074 32 1 0.000000230 0.000000284 -0.000000021 33 1 0.000001219 -0.000000658 0.000000884 34 1 -0.000000086 0.000001011 -0.000000458 35 1 0.000001575 0.000001521 0.000000073 36 1 0.000000334 -0.000000522 0.000000436 37 1 -0.000001582 0.000000176 -0.000000827 38 1 -0.000001588 0.000000073 -0.000000738 39 1 -0.000001529 -0.000000116 -0.000000632 40 1 0.000000162 -0.000000652 0.000000377 41 1 0.000000089 -0.000000493 0.000000265 42 1 0.000000596 -0.000000868 0.000000625 43 1 -0.000000139 -0.000001011 0.000000335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001873 RMS 0.000000658 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 0.000000102 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 160 208 210 211 224 225 226 242 DE= -9.09D-13 DEPred=-6.67D-12 R= 1.36D-01 Trust test= 1.36D-01 RLast= 6.66D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00029 0.00221 0.00317 0.00535 0.00814 Eigenvalues --- 0.01053 0.01302 0.01471 0.01667 0.01837 Eigenvalues --- 0.01898 0.01965 0.01982 0.02029 0.02045 Eigenvalues --- 0.02121 0.02169 0.02179 0.02189 0.02205 Eigenvalues --- 0.02225 0.02233 0.02289 0.02319 0.02430 Eigenvalues --- 0.02497 0.02538 0.02604 0.02698 0.02785 Eigenvalues --- 0.03057 0.03518 0.03621 0.03951 0.05525 Eigenvalues --- 0.05619 0.05807 0.06299 0.06750 0.07018 Eigenvalues --- 0.07098 0.07903 0.09091 0.10060 0.12704 Eigenvalues --- 0.13090 0.13352 0.15063 0.15712 0.15836 Eigenvalues --- 0.15895 0.15907 0.16001 0.16011 0.16101 Eigenvalues --- 0.16351 0.17415 0.19477 0.20146 0.21193 Eigenvalues --- 0.21935 0.22130 0.22644 0.22938 0.23697 Eigenvalues --- 0.24048 0.24207 0.24412 0.24622 0.24957 Eigenvalues --- 0.25008 0.25624 0.25811 0.26329 0.28296 Eigenvalues --- 0.28716 0.29624 0.30331 0.31687 0.31790 Eigenvalues --- 0.32866 0.34109 0.34412 0.34871 0.34959 Eigenvalues --- 0.35079 0.35323 0.35368 0.35423 0.35465 Eigenvalues --- 0.35481 0.35601 0.35677 0.35795 0.35888 Eigenvalues --- 0.36001 0.36102 0.36385 0.39948 0.41485 Eigenvalues --- 0.42628 0.42806 0.43480 0.46122 0.46585 Eigenvalues --- 0.46918 0.47209 0.48052 0.48536 0.49409 Eigenvalues --- 0.50546 0.51063 0.51519 0.52518 0.53916 Eigenvalues --- 0.54762 0.55300 0.56895 0.60306 0.61207 Eigenvalues --- 0.64646 0.67203 1.33225 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-1.92311290D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.91753 0.08247 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003562 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 -0.00000 -0.00000 -0.00000 3.29531 R2 3.24083 0.00000 0.00000 0.00000 0.00000 3.24083 R3 2.54101 0.00000 0.00000 -0.00000 -0.00000 2.54101 R4 2.55794 0.00000 0.00000 0.00000 0.00000 2.55794 R5 1.85483 -0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60610 -0.00000 -0.00000 -0.00000 -0.00000 2.60610 R7 2.55824 0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49689 0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 -0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53144 -0.00000 -0.00000 0.00000 0.00000 2.53144 R12 2.74701 -0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 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-0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 0.00000 -0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.778990D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733005 5.276212 7.319071 2 9 0 -1.124213 7.878412 3.771803 3 9 0 3.834146 9.718475 3.960914 4 8 0 3.139142 5.677427 4.877608 5 1 0 3.376323 5.429709 3.957939 6 7 0 5.318613 7.406520 0.969543 7 7 0 4.495091 6.001972 2.519040 8 7 0 4.997055 7.113099 3.110127 9 7 0 2.016966 7.547543 8.471805 10 7 0 -0.448135 9.374180 15.437719 11 6 0 4.708257 6.228162 1.237136 12 6 0 5.478259 7.936425 2.169354 13 6 0 4.934062 7.260092 4.554958 14 6 0 3.530429 6.987306 5.059258 15 6 0 2.380811 8.044517 4.920496 16 6 0 1.044591 7.520270 4.566453 17 6 0 0.090859 8.347829 4.105455 18 6 0 0.283461 9.778361 4.193799 19 6 0 1.558930 10.217530 4.182585 20 6 0 2.589596 9.395876 4.384307 21 6 0 3.039587 7.615154 6.291356 22 6 0 2.290488 6.927911 7.363242 23 6 0 1.090018 5.482130 8.895553 24 6 0 1.333202 6.743670 9.357343 25 6 0 0.942605 7.293541 10.668629 26 6 0 0.246634 6.522434 11.606416 27 6 0 -0.113183 7.052121 12.832589 28 6 0 0.221100 8.374176 13.142841 29 6 0 0.916088 9.154769 12.215174 30 6 0 1.270777 8.614325 10.991108 31 6 0 -0.149280 8.927526 14.412513 32 1 0 4.413405 5.519009 0.476980 33 1 0 5.925087 8.892317 2.399082 34 1 0 0.837686 6.466686 4.694718 35 1 0 -0.579336 10.398589 4.430592 36 1 0 3.646641 8.420318 6.691223 37 1 0 0.580440 4.667283 9.387230 38 1 0 -0.020267 5.496188 11.383068 39 1 0 -0.652128 6.446669 13.551898 40 1 0 1.174998 10.179339 12.455912 41 1 0 1.809054 9.212600 10.267114 42 1 0 5.278732 8.256709 4.810833 43 1 0 5.595409 6.522614 5.016219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245784 0.000000 3 F 5.951950 5.292157 0.000000 4 O 2.845863 4.923753 4.201598 0.000000 5 H 3.744498 5.126951 4.313134 0.981535 0.000000 6 N 7.596796 7.041687 4.061660 4.797169 4.075633 7 N 5.585351 6.055330 4.040821 2.739849 1.910381 8 N 5.634127 6.204309 2.977277 2.938875 2.485832 9 N 2.562884 5.662729 5.325713 4.204148 5.167984 10 N 9.352174 11.780832 12.254531 11.749489 12.726771 11 C 6.837271 6.570051 4.512795 4.002308 3.132785 12 C 6.900960 6.794398 3.014713 4.231924 3.728377 13 C 4.671495 6.139898 2.757961 2.414678 2.476547 14 C 3.356387 4.910938 2.959372 1.379088 1.913834 15 C 3.719721 3.692192 2.415598 2.485965 2.958849 16 C 3.617543 2.337401 3.602832 2.807140 3.190253 17 C 4.739072 1.344647 3.988955 4.125445 4.396756 18 C 5.669025 2.401965 3.558818 5.043825 5.341554 19 C 5.855294 3.583221 2.339830 4.857228 5.126073 20 C 5.130129 4.058354 1.353602 3.791070 4.065860 21 C 2.869496 4.873878 3.238246 2.400704 3.214716 22 C 1.743802 5.045996 4.663257 2.909003 3.875531 23 C 1.714972 6.074356 7.058860 4.514524 5.441504 24 C 2.543193 6.206834 6.650236 4.946344 5.920676 25 C 3.989221 7.223574 7.696412 6.400978 7.377684 26 C 4.705709 8.068399 9.029873 7.372753 8.335958 27 C 6.079567 9.154386 10.069630 8.703397 9.673070 28 C 6.767535 9.480085 9.958364 9.170687 10.148288 29 C 6.299396 8.779661 8.773006 8.418655 9.386734 30 C 4.984026 7.641722 7.563970 7.034987 8.002536 31 C 8.197074 10.736659 11.212904 10.596758 11.574227 32 H 7.352394 6.862059 5.487153 4.584144 3.633261 33 H 7.406488 7.252931 2.737497 4.923424 4.573389 34 H 3.017623 2.587236 4.482340 2.439893 2.839515 35 H 6.318937 2.661237 4.490210 6.026298 6.368706 36 H 3.733845 5.619406 3.029019 3.327192 4.060500 37 H 2.444684 6.689560 8.096051 5.282427 6.154304 38 H 4.431527 8.051401 9.368702 7.234344 8.165403 39 H 6.775468 9.895606 11.082343 9.497829 10.454984 40 H 7.123142 9.273316 8.913386 9.030823 9.981000 41 H 4.918525 7.250736 6.642670 6.581288 7.521455 42 H 5.267524 6.497723 2.223949 3.351866 3.512623 43 H 4.666349 6.967071 3.798584 2.601308 2.690491 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197847 6.630634 6.149574 0.000000 10 N 15.698892 14.237259 13.664996 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830980 15.431863 12 C 1.321300 2.197955 1.339581 7.200879 14.602699 13 C 3.608950 2.433212 1.453655 4.892215 12.323632 14 C 4.483203 2.890357 2.442525 3.774906 11.368316 15 C 4.964651 3.795941 3.315074 3.604325 10.971915 16 C 5.587304 4.289881 4.231861 4.024678 11.128776 17 C 6.168421 5.236126 5.156161 4.838942 11.391406 18 C 6.432279 5.899471 5.522313 5.126687 11.274943 19 C 5.688641 5.399940 4.754826 5.073069 11.463751 20 C 4.802675 4.316100 3.553937 4.522375 11.463254 21 C 5.793029 4.353300 3.768814 2.409291 9.945569 22 C 7.090698 5.402215 5.044679 1.299104 8.870258 23 C 9.187269 7.247391 7.169111 2.303199 7.766203 24 C 9.310106 7.570340 7.251759 1.377652 6.860300 25 C 10.641169 8.983547 8.579166 2.458619 5.385856 26 C 11.817345 10.044932 9.752041 3.743088 4.826390 27 C 13.052274 11.344968 10.983830 4.878464 3.505831 28 C 13.232920 11.694422 11.182818 5.072183 2.591206 29 C 12.202575 10.805759 10.184528 4.219944 3.506286 30 C 10.875456 9.433797 8.845829 2.835791 4.827462 31 C 14.591942 13.098998 12.550731 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589243 16.196316 33 H 2.149183 3.226976 2.128954 7.345733 14.520889 34 H 5.902451 4.280905 4.497681 4.101870 11.203523 35 H 7.464392 6.980980 6.605620 5.585754 11.055472 36 H 6.046562 4.896466 4.044341 2.566719 9.704547 37 H 10.040476 8.017351 8.055466 3.346268 7.734421 38 H 11.857256 9.960687 9.809663 4.102906 5.626907 39 H 13.960183 12.182593 11.890668 5.843230 3.488302 40 H 12.521771 11.278955 10.552424 4.848543 3.489129 41 H 10.100681 8.806564 8.111333 2.457392 5.644127 42 H 3.934453 3.309116 2.068717 4.954266 12.123385 43 H 4.151324 2.778069 2.083239 5.079056 12.379965 11 12 13 14 15 11 C 0.000000 12 C 2.092868 0.000000 13 C 3.481926 2.538638 0.000000 14 C 4.070896 3.611982 1.516217 0.000000 15 C 4.720519 4.144231 2.695929 1.567984 0.000000 16 C 5.116282 5.057339 3.898180 2.589653 1.478400 17 C 5.834433 5.739497 4.984159 3.819870 2.449525 18 C 6.397233 5.871715 5.300962 4.368273 2.816590 19 C 5.874436 4.961621 4.502957 3.884548 2.437619 20 C 4.942452 3.921784 3.176038 2.672441 1.468762 21 C 5.500305 4.800129 2.594260 1.467374 1.580378 22 C 6.623023 6.177010 3.871083 2.617122 2.687373 23 C 8.502915 8.397736 6.064535 4.789396 4.902351 24 C 8.808775 8.382801 6.024599 4.833291 4.740812 25 C 10.211182 9.655213 7.301358 6.185116 5.972724 26 C 11.292238 10.882436 8.499363 7.339257 7.181432 27 C 12.584901 12.072729 9.697273 8.585149 8.355002 28 C 12.902937 12.175663 9.859256 8.844172 8.507642 29 C 11.977600 11.100283 8.855102 7.920847 7.522659 30 C 10.613672 9.797234 7.528455 6.552867 6.197514 31 C 14.299399 13.510975 11.215708 10.236606 9.863035 32 H 1.080589 3.137188 4.464567 4.892117 5.500406 33 H 3.150955 1.079889 2.879946 4.054625 4.431499 34 H 5.195488 5.483842 4.174844 2.766731 2.218505 35 H 7.453138 6.918808 6.345328 5.377941 3.813677 36 H 5.973245 4.902681 2.750856 2.174935 2.208851 37 H 9.268185 9.315238 7.001966 5.728550 5.882071 38 H 11.217606 11.003685 8.618575 7.404152 7.350102 39 H 13.432604 13.013967 10.621304 9.482142 9.287246 40 H 12.407927 11.373741 9.223754 8.393308 7.924262 41 H 9.942472 8.981392 6.797550 5.919192 5.502512 42 H 4.148706 2.668296 1.085134 2.174779 2.907748 43 H 3.892969 3.180759 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446141 0.000000 19 C 2.772564 2.378438 1.349006 0.000000 20 C 2.436825 2.723940 2.345388 1.333446 0.000000 21 C 2.638997 3.742990 4.083557 3.662188 2.647697 22 C 3.118522 4.179440 4.711538 4.633935 3.879997 23 C 4.785100 5.670590 6.419861 6.697459 6.157717 24 C 4.862000 5.630194 6.080583 6.236729 5.774410 25 C 6.107238 6.701660 6.966507 7.141312 6.828257 26 C 7.154963 7.721447 8.096252 8.395779 8.118189 27 C 8.359941 8.825155 9.067436 9.361535 9.174512 28 C 8.658044 9.038363 9.058751 9.245211 9.130474 29 C 7.822471 8.191441 8.070412 8.128050 8.011320 30 C 6.521067 6.991098 6.966576 7.000663 6.782325 31 C 10.017515 10.326141 10.263202 10.451484 10.406042 32 H 5.663722 6.312880 7.000947 6.629905 5.798585 33 H 5.513552 6.102983 5.986153 4.899021 3.914102 34 H 1.081342 2.108004 3.394890 3.853739 3.427200 35 H 3.307615 2.181855 1.088657 2.160202 3.324110 36 H 3.477844 4.397163 4.403679 3.725825 2.718625 37 H 5.620931 6.456257 7.292670 7.671441 7.171160 38 H 7.190069 7.817152 8.373461 8.753965 8.426246 39 H 9.207046 9.664457 9.977450 10.338868 10.161266 40 H 8.326537 8.617420 8.319743 8.282318 8.231993 41 H 5.995492 6.454926 6.287501 6.172028 5.937192 42 H 4.304651 5.236401 5.258221 4.251640 2.951454 43 H 4.680550 5.870347 6.284350 5.535387 4.205932 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219635 1.365236 0.000000 25 C 4.864287 3.588322 2.539043 1.474583 0.000000 26 C 6.102826 4.727184 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447337 6.306965 5.211373 4.269112 2.794650 29 C 6.478525 5.512633 4.953627 3.762258 2.420057 30 C 5.120030 4.128585 3.772886 2.484439 1.398628 31 C 8.822947 7.722898 6.621440 5.702782 4.228332 32 H 6.331522 7.342505 9.050891 9.478834 10.911697 33 H 5.010694 6.458489 8.787001 8.609268 9.786042 34 H 2.952389 3.073171 4.322040 4.697055 6.031775 35 H 4.930168 5.374191 6.847932 6.425660 7.132372 36 H 1.084756 2.125568 4.475302 3.907856 4.939756 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228584 6.869501 5.064283 4.650165 3.402000 40 H 6.932062 6.144216 5.894671 4.629252 3.402384 41 H 4.457880 3.726132 4.039133 2.673899 2.143534 42 H 2.759948 4.148506 6.475226 6.207033 7.351426 43 H 3.058079 4.073731 6.035759 6.087745 7.361566 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783512 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433683 2.452539 3.717616 32 H 11.926155 13.247698 13.643732 12.776353 11.401929 33 H 11.074121 12.194469 12.175068 11.023367 9.775622 34 H 6.937147 8.214123 8.682711 7.986814 6.666667 35 H 8.197514 9.055920 8.980101 8.023908 7.046055 36 H 6.270655 7.329707 7.304781 6.205592 4.916439 37 H 2.911666 4.247242 5.289121 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144392 1.083716 2.155258 3.402931 3.867032 40 H 3.867357 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631898 9.740244 9.747605 8.640801 7.374781 43 H 8.487643 9.693505 9.917331 8.980493 7.666616 31 32 33 34 35 31 C 0.000000 32 H 15.054407 0.000000 33 H 13.461861 4.166398 0.000000 34 H 10.073002 5.610096 6.085662 0.000000 35 H 10.098897 8.023018 6.978783 4.187789 0.000000 36 H 8.618851 6.900895 4.882272 3.961431 5.184871 37 H 6.628396 9.737022 9.759630 5.032265 7.665586 38 H 4.579111 11.772881 11.295705 6.812634 8.525433 39 H 2.673605 14.052532 13.176731 8.981625 9.940884 40 H 2.673769 13.255217 11.196410 8.610093 8.217756 41 H 4.593547 10.782949 8.885394 6.287702 6.416849 42 H 11.050139 5.198661 2.576492 4.789630 6.248936 43 H 11.272773 4.796775 3.545925 4.768901 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634015 2.243057 0.000000 39 H 8.333280 4.693602 2.450813 0.000000 40 H 6.514200 6.336645 4.950915 4.297953 0.000000 41 H 4.097734 4.789947 4.289929 4.949505 2.475368 42 H 2.495267 7.476720 8.882238 10.717162 8.887315 43 H 3.194467 6.906367 8.551383 10.578058 9.394717 41 42 43 41 H 0.000000 42 H 6.536314 0.000000 43 H 7.010307 1.774698 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): 0.3202114 0.0637647 0.0616383 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 2859.4093849144 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000030 0.000013 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1465. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1031 316. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 931. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3199 1095. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000000976 0.000000118 -0.000000396 2 9 0.000000545 0.000001881 -0.000000495 3 9 0.000001140 -0.000000187 0.000000732 4 8 -0.000000471 0.000000034 -0.000000442 5 1 -0.000000410 0.000000136 -0.000000014 6 7 0.000000859 -0.000000176 0.000000436 7 7 0.000000100 0.000000025 -0.000000079 8 7 0.000000491 -0.000000331 0.000000303 9 7 -0.000000287 -0.000000166 -0.000000101 10 7 -0.000000824 -0.000000340 0.000000412 11 6 0.000000235 -0.000000221 0.000000067 12 6 0.000000866 -0.000000289 0.000000863 13 6 0.000000251 -0.000000616 0.000000420 14 6 0.000000075 -0.000000291 0.000000221 15 6 0.000000498 0.000000458 0.000000001 16 6 0.000000386 0.000000987 -0.000000184 17 6 0.000000763 0.000001275 -0.000000148 18 6 0.000001305 0.000001240 0.000000195 19 6 0.000001768 0.000000879 0.000000389 20 6 0.000001167 0.000000135 0.000000289 21 6 0.000000172 -0.000000233 0.000000153 22 6 -0.000000263 -0.000000152 -0.000000219 23 6 -0.000001213 0.000000049 -0.000000594 24 6 -0.000000728 -0.000000238 -0.000000221 25 6 -0.000000698 -0.000000202 -0.000000228 26 6 -0.000001184 -0.000000173 -0.000000559 27 6 -0.000001199 -0.000000189 -0.000000346 28 6 -0.000000690 -0.000000447 -0.000000221 29 6 -0.000000227 -0.000000383 0.000000163 30 6 -0.000000247 -0.000000477 0.000000045 31 6 -0.000000471 -0.000000745 -0.000000646 32 1 0.000000179 0.000000309 -0.000000034 33 1 0.000001267 -0.000000681 0.000000911 34 1 -0.000000092 0.000000930 -0.000000432 35 1 0.000001468 0.000001602 0.000000073 36 1 0.000000348 -0.000000567 0.000000387 37 1 -0.000001566 0.000000170 -0.000000823 38 1 -0.000001544 0.000000039 -0.000000727 39 1 -0.000001502 -0.000000136 -0.000000695 40 1 0.000000137 -0.000000677 0.000000308 41 1 0.000000105 -0.000000474 0.000000261 42 1 0.000000600 -0.000000871 0.000000635 43 1 -0.000000133 -0.000001002 0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001881 RMS 0.000000659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000569 RMS 0.000000068 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 160 208 210 211 224 225 226 243 DE= 1.18D-11 DEPred=-3.78D-11 R=-3.13D-01 Trust test=-3.13D-01 RLast= 8.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00045 0.00185 0.00275 0.00336 0.00646 Eigenvalues --- 0.01008 0.01312 0.01485 0.01655 0.01822 Eigenvalues --- 0.01896 0.01920 0.01969 0.02001 0.02036 Eigenvalues --- 0.02119 0.02162 0.02169 0.02187 0.02197 Eigenvalues --- 0.02225 0.02233 0.02286 0.02313 0.02422 Eigenvalues --- 0.02443 0.02535 0.02568 0.02715 0.02812 Eigenvalues --- 0.03102 0.03269 0.03479 0.03922 0.05465 Eigenvalues --- 0.05593 0.05807 0.06358 0.06746 0.07058 Eigenvalues --- 0.07183 0.07817 0.09088 0.10067 0.12822 Eigenvalues --- 0.13024 0.13233 0.15193 0.15700 0.15827 Eigenvalues --- 0.15887 0.15905 0.16001 0.16012 0.16096 Eigenvalues --- 0.16363 0.17432 0.19363 0.20248 0.21220 Eigenvalues --- 0.21807 0.22084 0.22598 0.22884 0.23721 Eigenvalues --- 0.24019 0.24190 0.24350 0.24472 0.24974 Eigenvalues --- 0.25054 0.25674 0.25922 0.26255 0.28239 Eigenvalues --- 0.28691 0.29683 0.30327 0.31692 0.31771 Eigenvalues --- 0.32982 0.33430 0.34423 0.34859 0.34912 Eigenvalues --- 0.35130 0.35283 0.35355 0.35396 0.35463 Eigenvalues --- 0.35481 0.35573 0.35660 0.35778 0.35934 Eigenvalues --- 0.35998 0.36087 0.36330 0.39954 0.41584 Eigenvalues --- 0.42477 0.42835 0.43392 0.46124 0.46621 Eigenvalues --- 0.46908 0.47154 0.48111 0.48627 0.49271 Eigenvalues --- 0.50505 0.50942 0.51554 0.52363 0.53912 Eigenvalues --- 0.54996 0.55420 0.56855 0.60337 0.60975 Eigenvalues --- 0.64632 0.66586 1.34753 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-3.93111381D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67221 0.32779 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 3.29531 -0.00000 0.00000 -0.00000 0.00000 3.29531 R2 3.24083 -0.00000 -0.00000 -0.00000 -0.00000 3.24083 R3 2.54101 0.00000 0.00000 0.00000 0.00000 2.54101 R4 2.55794 -0.00000 -0.00000 -0.00000 -0.00000 2.55794 R5 1.85483 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60610 -0.00000 0.00000 -0.00000 -0.00000 2.60610 R7 2.55824 0.00000 0.00000 0.00000 0.00000 2.55824 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56053 0.00000 -0.00000 0.00000 0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 -0.00000 -0.00000 2.49263 R11 2.53144 -0.00000 -0.00000 -0.00000 -0.00000 2.53144 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 0.00000 -0.00000 0.00000 0.00000 2.45495 R14 2.60338 0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86524 -0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R20 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06492 R21 2.96306 -0.00000 0.00000 0.00000 0.00000 2.96306 R22 2.77293 -0.00000 -0.00000 -0.00000 -0.00000 2.77293 R23 2.79377 -0.00000 -0.00000 -0.00000 -0.00000 2.79377 R24 2.77556 -0.00000 -0.00000 -0.00000 -0.00000 2.77556 R25 2.98648 0.00000 0.00000 0.00000 0.00000 2.98648 R26 2.54024 -0.00000 0.00000 -0.00000 -0.00000 2.54024 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73281 0.00000 -0.00000 0.00000 0.00000 2.73281 R29 2.54925 0.00000 0.00000 0.00000 0.00000 2.54925 R30 2.05726 0.00000 0.00000 0.00000 0.00000 2.05726 R31 2.51985 -0.00000 0.00000 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1.79678 0.00000 -0.00000 0.00000 0.00000 1.79678 A4 1.79616 0.00000 0.00000 0.00000 0.00000 1.79616 A5 1.90786 0.00000 0.00000 0.00000 0.00000 1.90786 A6 2.09492 0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28028 -0.00000 -0.00000 0.00000 0.00000 2.28028 A8 1.95486 -0.00000 -0.00000 0.00000 0.00000 1.95486 A9 1.99789 -0.00000 -0.00000 -0.00000 -0.00000 1.99789 A10 2.15941 0.00000 -0.00000 0.00000 0.00000 2.15941 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92604 -0.00000 -0.00000 -0.00000 -0.00000 1.92604 A13 2.21201 0.00000 0.00000 0.00000 0.00000 2.21201 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93105 -0.00000 -0.00000 -0.00000 -0.00000 1.93105 A16 1.88965 0.00000 0.00000 0.00000 0.00000 1.88965 A17 1.90190 0.00000 0.00000 -0.00000 -0.00000 1.90190 A18 1.96151 0.00000 0.00000 -0.00000 -0.00000 1.96151 A19 1.87389 0.00000 -0.00000 0.00000 0.00000 1.87389 A20 1.90506 -0.00000 -0.00000 -0.00000 -0.00000 1.90506 A21 1.97114 0.00000 -0.00000 0.00000 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-0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 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=-8.802948D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732980 5.276221 7.319062 2 9 0 -1.124212 7.878415 3.771783 3 9 0 3.834148 9.718474 3.960915 4 8 0 3.139137 5.677428 4.877608 5 1 0 3.376325 5.429708 3.957941 6 7 0 5.318620 7.406517 0.969550 7 7 0 4.495102 6.001967 2.519047 8 7 0 4.997058 7.113097 3.110133 9 7 0 2.016961 7.547544 8.471805 10 7 0 -0.448113 9.374172 15.437732 11 6 0 4.708270 6.228156 1.237143 12 6 0 5.478260 7.936425 2.169361 13 6 0 4.934059 7.260092 4.554964 14 6 0 3.530425 6.987307 5.059259 15 6 0 2.380808 8.044519 4.920491 16 6 0 1.044589 7.520272 4.566442 17 6 0 0.090859 8.347831 4.105440 18 6 0 0.283462 9.778363 4.193784 19 6 0 1.558932 10.217533 4.182575 20 6 0 2.589595 9.395877 4.384302 21 6 0 3.039578 7.615157 6.291354 22 6 0 2.290476 6.927914 7.363239 23 6 0 1.089997 5.482138 8.895545 24 6 0 1.333193 6.743673 9.357342 25 6 0 0.942603 7.293541 10.668630 26 6 0 0.246648 6.522429 11.606424 27 6 0 -0.113163 7.052113 12.832600 28 6 0 0.221111 8.374172 13.142848 29 6 0 0.916083 9.154771 12.215175 30 6 0 1.270766 8.614329 10.991106 31 6 0 -0.149263 8.927519 14.412524 32 1 0 4.413423 5.519000 0.476988 33 1 0 5.925082 8.892320 2.399090 34 1 0 0.837683 6.466688 4.694707 35 1 0 -0.579336 10.398592 4.430571 36 1 0 3.646630 8.420321 6.691223 37 1 0 0.580412 4.667293 9.387219 38 1 0 -0.020244 5.496179 11.383081 39 1 0 -0.652095 6.446657 13.551915 40 1 0 1.174986 10.179343 12.455909 41 1 0 1.809031 9.212608 10.267106 42 1 0 5.278729 8.256710 4.810840 43 1 0 5.595404 6.522615 5.016228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245775 0.000000 3 F 5.951948 5.292156 0.000000 4 O 2.845864 4.923752 4.201597 0.000000 5 H 3.744499 5.126954 4.313134 0.981535 0.000000 6 N 7.596794 7.041681 4.061658 4.797167 4.075631 7 N 5.585353 6.055335 4.040825 2.739850 1.910382 8 N 5.634129 6.204308 2.977277 2.938875 2.485831 9 N 2.562884 5.662742 5.325714 4.204148 5.167985 10 N 9.352174 11.780864 12.254535 11.749488 12.726771 11 C 6.837271 6.570053 4.512798 4.002308 3.132785 12 C 6.900959 6.794391 3.014708 4.231922 3.728375 13 C 4.671498 6.139898 2.757960 2.414678 2.476546 14 C 3.356388 4.910938 2.959372 1.379088 1.913834 15 C 3.719718 3.692192 2.415597 2.485965 2.958850 16 C 3.617536 2.337401 3.602831 2.807139 3.190255 17 C 4.739063 1.344647 3.988955 4.125445 4.396759 18 C 5.669017 2.401965 3.558818 5.043824 5.341557 19 C 5.855289 3.583222 2.339830 4.857228 5.126075 20 C 5.130125 4.058353 1.353601 3.791069 4.065861 21 C 2.869496 4.873878 3.238245 2.400704 3.214716 22 C 1.743802 5.045999 4.663256 2.909003 3.875531 23 C 1.714972 6.074357 7.058859 4.514525 5.441505 24 C 2.543192 6.206847 6.650236 4.946344 5.920677 25 C 3.989221 7.223594 7.696414 6.400978 7.377684 26 C 4.705708 8.068430 9.029877 7.372753 8.335959 27 C 6.079567 9.154420 10.069635 8.703396 9.673070 28 C 6.767535 9.480113 9.958368 9.170686 10.148288 29 C 6.299396 8.779679 8.773008 8.418655 9.386735 30 C 4.984026 7.641735 7.563971 7.034987 8.002536 31 C 8.197073 10.736690 11.212908 10.596758 11.574228 32 H 7.352395 6.862064 5.487157 4.584143 3.633261 33 H 7.406486 7.252919 2.737487 4.923421 4.573386 34 H 3.017617 2.587236 4.482339 2.439893 2.839517 35 H 6.318930 2.661237 4.490209 6.026298 6.368708 36 H 3.733846 5.619407 3.029018 3.327192 4.060500 37 H 2.444684 6.689557 8.096049 5.282427 6.154305 38 H 4.431526 8.051438 9.368707 7.234343 8.165403 39 H 6.775467 9.895646 11.082349 9.497829 10.454984 40 H 7.123143 9.273329 8.913387 9.030823 9.981001 41 H 4.918526 7.250739 6.642669 6.581289 7.521456 42 H 5.267526 6.497722 2.223947 3.351866 3.512622 43 H 4.666355 6.967071 3.798582 2.601309 2.690489 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197845 6.630635 6.149572 0.000000 10 N 15.698890 14.237259 13.664993 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830981 15.431864 12 C 1.321300 2.197955 1.339581 7.200876 14.602694 13 C 3.608950 2.433212 1.453655 4.892211 12.323625 14 C 4.483201 2.890358 2.442524 3.774905 11.368315 15 C 4.964647 3.795944 3.315073 3.604330 10.971924 16 C 5.587299 4.289885 4.231860 4.024687 11.128793 17 C 6.168416 5.236131 5.156161 4.838954 11.391431 18 C 6.432274 5.899476 5.522312 5.126698 11.274969 19 C 5.688637 5.399946 4.754825 5.073078 11.463771 20 C 4.802672 4.316104 3.553937 4.522380 11.463266 21 C 5.793027 4.353301 3.768814 2.409291 9.945569 22 C 7.090696 5.402217 5.044679 1.299104 8.870258 23 C 9.187268 7.247392 7.169111 2.303199 7.766203 24 C 9.310104 7.570341 7.251758 1.377652 6.860300 25 C 10.641167 8.983547 8.579163 2.458619 5.385856 26 C 11.817343 10.044932 9.752038 3.743088 4.826391 27 C 13.052272 11.344967 10.983826 4.878465 3.505832 28 C 13.232918 11.694422 11.182815 5.072183 2.591207 29 C 12.202573 10.805759 10.184526 4.219944 3.506286 30 C 10.875454 9.433798 8.845828 2.835792 4.827462 31 C 14.591940 13.098999 12.550728 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589245 16.196319 33 H 2.149183 3.226976 2.128954 7.345727 14.520881 34 H 5.902446 4.280908 4.497680 4.101880 11.203540 35 H 7.464387 6.980985 6.605619 5.585767 11.055507 36 H 6.046560 4.896467 4.044341 2.566716 9.704544 37 H 10.040474 8.017353 8.055466 3.346268 7.734421 38 H 11.857255 9.960686 9.809659 4.102906 5.626907 39 H 13.960182 12.182592 11.890663 5.843230 3.488303 40 H 12.521769 11.278957 10.552422 4.848543 3.489129 41 H 10.100679 8.806566 8.111333 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954262 12.123377 43 H 4.151324 2.778067 2.083239 5.079049 12.379952 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481926 2.538638 0.000000 14 C 4.070896 3.611979 1.516217 0.000000 15 C 4.720520 4.144226 2.695928 1.567984 0.000000 16 C 5.116283 5.057333 3.898180 2.589653 1.478400 17 C 5.834435 5.739490 4.984158 3.819870 2.449525 18 C 6.397235 5.871707 5.300961 4.368273 2.816590 19 C 5.874439 4.961614 4.502956 3.884549 2.437619 20 C 4.942453 3.921778 3.176037 2.672440 1.468761 21 C 5.500305 4.800126 2.594259 1.467374 1.580378 22 C 6.623023 6.177008 3.871083 2.617121 2.687374 23 C 8.502915 8.397734 6.064535 4.789397 4.902351 24 C 8.808776 8.382798 6.024596 4.833291 4.740816 25 C 10.211182 9.655209 7.301353 6.185115 5.972730 26 C 11.292239 10.882431 8.499356 7.339256 7.181441 27 C 12.584901 12.072725 9.697266 8.585148 8.355012 28 C 12.902937 12.175658 9.859250 8.844172 8.507650 29 C 11.977601 11.100279 8.855098 7.920847 7.522665 30 C 10.613673 9.797231 7.528452 6.552867 6.197519 31 C 14.299400 13.510970 11.215701 10.236605 9.863044 32 H 1.080589 3.137188 4.464567 4.892118 5.500409 33 H 3.150956 1.079889 2.879946 4.054622 4.431491 34 H 5.195487 5.483836 4.174844 2.766731 2.218505 35 H 7.453140 6.918801 6.345328 5.377941 3.813677 36 H 5.973245 4.902679 2.750855 2.174935 2.208852 37 H 9.268185 9.315236 7.001967 5.728550 5.882070 38 H 11.217607 11.003681 8.618567 7.404150 7.350113 39 H 13.432604 13.013961 10.621296 9.482140 9.287257 40 H 12.407928 11.373738 9.223751 8.393308 7.924267 41 H 9.942473 8.981390 6.797550 5.919192 5.502513 42 H 4.148706 2.668296 1.085134 2.174779 2.907747 43 H 3.892968 3.180760 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344238 0.000000 18 C 2.411879 1.446141 0.000000 19 C 2.772565 2.378438 1.349006 0.000000 20 C 2.436824 2.723939 2.345387 1.333446 0.000000 21 C 2.638997 3.742990 4.083557 3.662188 2.647697 22 C 3.118524 4.179442 4.711540 4.633936 3.879997 23 C 4.785101 5.670590 6.419861 6.697459 6.157716 24 C 4.862008 5.630204 6.080593 6.236735 5.774414 25 C 6.107250 6.701676 6.966523 7.141323 6.828264 26 C 7.154981 7.721472 8.096277 8.395798 8.118199 27 C 8.359960 8.825182 9.067464 9.361555 9.174523 28 C 8.658060 9.038385 9.058774 9.245228 9.130484 29 C 7.822481 8.191456 8.070427 8.128061 8.011326 30 C 6.521075 6.991109 6.966587 7.000671 6.782329 31 C 10.017532 10.326165 10.263227 10.451503 10.406053 32 H 5.663725 6.312885 7.000952 6.629911 5.798589 33 H 5.513542 6.102971 5.986141 4.899008 3.914091 34 H 1.081342 2.108004 3.394890 3.853740 3.427199 35 H 3.307615 2.181855 1.088657 2.160202 3.324110 36 H 3.477844 4.397163 4.403678 3.725825 2.718625 37 H 5.620929 6.456254 7.292667 7.671440 7.171158 38 H 7.190090 7.817182 8.373490 8.753985 8.426258 39 H 9.207068 9.664489 9.977482 10.338891 10.161279 40 H 8.326545 8.617430 8.319754 8.282326 8.231998 41 H 5.995494 6.454927 6.287502 6.172029 5.937193 42 H 4.304650 5.236400 5.258220 4.251639 2.951453 43 H 4.680550 5.870347 6.284349 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365236 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776838 2.419854 28 C 7.447337 6.306966 5.211372 4.269111 2.794650 29 C 6.478525 5.512633 4.953627 3.762258 2.420057 30 C 5.120030 4.128586 3.772886 2.484439 1.398628 31 C 8.822947 7.722899 6.621440 5.702782 4.228332 32 H 6.331523 7.342506 9.050892 9.478836 10.911699 33 H 5.010689 6.458485 8.786998 8.609263 9.786036 34 H 2.952390 3.073174 4.322042 4.697064 6.031787 35 H 4.930169 5.374194 6.847933 6.425672 7.132392 36 H 1.084756 2.125567 4.475302 3.907855 4.939754 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228584 6.869501 5.064283 4.650165 3.402000 40 H 6.932062 6.144216 5.894671 4.629253 3.402384 41 H 4.457881 3.726132 4.039134 2.673899 2.143534 42 H 2.759947 4.148505 6.475226 6.207029 7.351421 43 H 3.058078 4.073730 6.035759 6.087740 7.361558 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421101 1.397462 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452470 1.433683 2.452539 3.717616 32 H 11.926158 13.247701 13.643735 12.776355 11.401931 33 H 11.074114 12.194462 12.175061 11.023361 9.775617 34 H 6.937166 8.214143 8.682727 7.986825 6.666676 35 H 8.197546 9.055955 8.980131 8.023928 7.046069 36 H 6.270652 7.329703 7.304778 6.205590 4.916438 37 H 2.911666 4.247242 5.289120 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144392 1.083716 2.155258 3.402931 3.867033 40 H 3.867358 3.403056 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631890 9.740235 9.747598 8.640797 7.374778 43 H 8.487631 9.693491 9.917320 8.980485 7.666611 31 32 33 34 35 31 C 0.000000 32 H 15.054411 0.000000 33 H 13.461854 4.166399 0.000000 34 H 10.073019 5.610097 6.085654 0.000000 35 H 10.098930 8.023023 6.978770 4.187789 0.000000 36 H 8.618848 6.900895 4.882267 3.961432 5.184872 37 H 6.628396 9.737023 9.759627 5.032265 7.665583 38 H 4.579111 11.772884 11.295697 6.812656 8.525469 39 H 2.673605 14.052535 13.176723 8.981647 9.940925 40 H 2.673769 13.255219 11.196404 8.610101 8.217771 41 H 4.593547 10.782951 8.885390 6.287705 6.416852 42 H 11.050132 5.198662 2.576492 4.789630 6.248935 43 H 11.272761 4.796773 3.545928 4.768901 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634011 2.243057 0.000000 39 H 8.333276 4.693602 2.450813 0.000000 40 H 6.514199 6.336645 4.950915 4.297953 0.000000 41 H 4.097735 4.789948 4.289929 4.949505 2.475368 42 H 2.495267 7.476720 8.882230 10.717153 8.887312 43 H 3.194466 6.906369 8.551368 10.578042 9.394711 41 42 43 41 H 0.000000 42 H 6.536313 0.000000 43 H 7.010307 1.774698 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): 0.3202110 0.0637646 0.0616382 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 2859.4091684076 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000025 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2451. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1676 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2451. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2725 1297. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000000953 0.000000055 -0.000000514 2 9 0.000000597 0.000001901 -0.000000458 3 9 0.000001464 -0.000000065 0.000000616 4 8 -0.000000448 -0.000000021 -0.000000196 5 1 -0.000000402 0.000000076 -0.000000239 6 7 0.000000872 -0.000000160 0.000000461 7 7 0.000000016 -0.000000090 0.000000065 8 7 0.000000436 -0.000000427 0.000000381 9 7 -0.000000360 -0.000000237 -0.000000058 10 7 -0.000000675 -0.000000589 -0.000000108 11 6 0.000000326 0.000000094 0.000000132 12 6 0.000000956 -0.000000463 0.000000601 13 6 0.000000222 -0.000000686 0.000000403 14 6 0.000000101 -0.000000107 0.000000098 15 6 0.000000477 0.000000094 0.000000183 16 6 0.000000311 0.000000909 -0.000000222 17 6 0.000000835 0.000001466 -0.000000192 18 6 0.000001340 0.000001277 0.000000153 19 6 0.000001316 0.000000745 0.000000380 20 6 0.000001079 0.000000373 0.000000438 21 6 0.000000100 -0.000000266 0.000000131 22 6 -0.000000346 -0.000000123 -0.000000066 23 6 -0.000001123 0.000000053 -0.000000559 24 6 -0.000000719 -0.000000079 -0.000000323 25 6 -0.000000705 -0.000000225 -0.000000270 26 6 -0.000001201 -0.000000121 -0.000000493 27 6 -0.000001153 -0.000000030 -0.000000424 28 6 -0.000000750 -0.000000377 -0.000000038 29 6 -0.000000297 -0.000000588 0.000000233 30 6 -0.000000216 -0.000000428 0.000000067 31 6 -0.000000561 -0.000000560 -0.000000329 32 1 0.000000180 0.000000328 -0.000000039 33 1 0.000001263 -0.000000657 0.000000853 34 1 -0.000000094 0.000000960 -0.000000420 35 1 0.000001581 0.000001549 0.000000098 36 1 0.000000388 -0.000000543 0.000000390 37 1 -0.000001561 0.000000145 -0.000000799 38 1 -0.000001579 0.000000015 -0.000000770 39 1 -0.000001546 -0.000000122 -0.000000706 40 1 0.000000177 -0.000000683 0.000000324 41 1 0.000000155 -0.000000506 0.000000248 42 1 0.000000609 -0.000000855 0.000000629 43 1 -0.000000110 -0.000001034 0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001901 RMS 0.000000655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000054 Search for a local minimum. Step number 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 160 208 210 211 224 225 226 244 Trust test= 0.00D+00 RLast= 5.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00013 0.00164 0.00277 0.00326 0.00646 Eigenvalues --- 0.01042 0.01338 0.01473 0.01662 0.01820 Eigenvalues --- 0.01895 0.01916 0.01982 0.02017 0.02034 Eigenvalues --- 0.02119 0.02165 0.02169 0.02190 0.02201 Eigenvalues --- 0.02226 0.02234 0.02296 0.02322 0.02429 Eigenvalues --- 0.02456 0.02530 0.02585 0.02753 0.02820 Eigenvalues --- 0.03025 0.03326 0.03551 0.03977 0.05524 Eigenvalues --- 0.05615 0.05743 0.06295 0.06742 0.07065 Eigenvalues --- 0.07271 0.07940 0.09222 0.10287 0.12864 Eigenvalues --- 0.13020 0.13929 0.15145 0.15732 0.15833 Eigenvalues --- 0.15901 0.15947 0.16001 0.16013 0.16124 Eigenvalues --- 0.16373 0.17432 0.19409 0.20267 0.21255 Eigenvalues --- 0.21842 0.22093 0.22701 0.23006 0.23720 Eigenvalues --- 0.24071 0.24261 0.24431 0.24600 0.24970 Eigenvalues --- 0.25016 0.25680 0.25864 0.26803 0.28188 Eigenvalues --- 0.28798 0.29701 0.30453 0.31731 0.32053 Eigenvalues --- 0.33073 0.33971 0.34465 0.34895 0.34915 Eigenvalues --- 0.35184 0.35335 0.35359 0.35405 0.35480 Eigenvalues --- 0.35495 0.35581 0.35769 0.35905 0.35971 Eigenvalues --- 0.36009 0.36205 0.36419 0.40069 0.41669 Eigenvalues --- 0.42663 0.42888 0.43498 0.46129 0.46730 Eigenvalues --- 0.46967 0.47242 0.48094 0.48684 0.49563 Eigenvalues --- 0.50518 0.51180 0.51981 0.52818 0.54168 Eigenvalues --- 0.55202 0.55502 0.56927 0.60250 0.61121 Eigenvalues --- 0.64652 0.66873 1.43212 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-6.57254488D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24905 0.75095 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29531 0.00000 -0.00000 0.00000 0.00000 3.29531 R2 3.24083 0.00000 0.00000 -0.00000 -0.00000 3.24083 R3 2.54101 0.00000 -0.00000 -0.00000 -0.00000 2.54101 R4 2.55794 0.00000 0.00000 0.00000 0.00000 2.55794 R5 1.85483 0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60610 0.00000 0.00000 -0.00000 0.00000 2.60610 R7 2.55824 -0.00000 -0.00000 0.00000 0.00000 2.55824 R8 2.49689 0.00000 -0.00000 0.00000 -0.00000 2.49689 R9 2.56053 0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 0.00000 0.00000 -0.00000 -0.00000 2.49263 R11 2.53144 0.00000 0.00000 -0.00000 -0.00000 2.53144 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45495 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0.00010 D92 -3.14133 -0.00000 -0.00000 0.00000 -0.00000 -3.14133 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D95 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.14151 -0.00000 0.00000 -0.00000 0.00000 -3.14151 D97 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D100 -0.00026 0.00000 0.00000 -0.00000 0.00000 -0.00026 D101 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14158 0.00000 0.00000 -0.00000 0.00000 3.14158 D104 0.00019 0.00000 0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 0.00000 -0.00000 0.00000 0.00000 0.00013 D106 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 -0.00000 -0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 0.00000 0.00000 3.14148 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000215 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-2.014291D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733070 5.276186 7.319095 2 9 0 -1.124209 7.878445 3.771865 3 9 0 3.834171 9.718463 3.960924 4 8 0 3.139141 5.677419 4.877602 5 1 0 3.376306 5.429708 3.957926 6 7 0 5.318573 7.406532 0.969521 7 7 0 4.495047 6.001982 2.519014 8 7 0 4.997041 7.113092 3.110106 9 7 0 2.016984 7.547535 8.471806 10 7 0 -0.448227 9.374208 15.437674 11 6 0 4.708198 6.228182 1.237109 12 6 0 5.478247 7.936420 2.169336 13 6 0 4.934070 7.260070 4.554940 14 6 0 3.530442 6.987293 5.059256 15 6 0 2.380831 8.044516 4.920514 16 6 0 1.044602 7.520282 4.566487 17 6 0 0.090872 8.347850 4.105501 18 6 0 0.283489 9.778380 4.193844 19 6 0 1.558962 10.217539 4.182616 20 6 0 2.589621 9.395874 4.384326 21 6 0 3.039620 7.615139 6.291363 22 6 0 2.290523 6.927895 7.363252 23 6 0 1.090072 5.482109 8.895571 24 6 0 1.333230 6.743658 9.357350 25 6 0 0.942611 7.293536 10.668626 26 6 0 0.246657 6.522424 11.606420 27 6 0 -0.113183 7.052119 12.832583 28 6 0 0.221059 8.374188 13.142817 29 6 0 0.916030 9.154788 12.215143 30 6 0 1.270744 8.614335 10.991088 31 6 0 -0.149348 8.927547 14.412477 32 1 0 4.413320 5.519044 0.476949 33 1 0 5.925097 8.892301 2.399070 34 1 0 0.837689 6.466700 4.694756 35 1 0 -0.579301 10.398615 4.430645 36 1 0 3.646685 8.420295 6.691229 37 1 0 0.580505 4.667258 9.387253 38 1 0 -0.020212 5.496166 11.383087 39 1 0 -0.652115 6.446662 13.551898 40 1 0 1.174908 10.179369 12.455867 41 1 0 1.809007 9.212615 10.267088 42 1 0 5.278755 8.256681 4.810821 43 1 0 5.595415 6.522580 5.016183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245820 0.000000 3 F 5.951954 5.292159 0.000000 4 O 2.845859 4.923750 4.201595 0.000000 5 H 3.744495 5.126945 4.313128 0.981535 0.000000 6 N 7.596795 7.041681 4.061646 4.797171 4.075635 7 N 5.585345 6.055311 4.040804 2.739847 1.910380 8 N 5.634121 6.204304 2.977266 2.938876 2.485833 9 N 2.562884 5.662689 5.325707 4.204150 5.167984 10 N 9.352174 11.780719 12.254518 11.749492 12.726772 11 C 6.837268 6.570032 4.512777 4.002308 3.132786 12 C 6.900957 6.794401 3.014705 4.231927 3.728380 13 C 4.671483 6.139897 2.757957 2.414677 2.476546 14 C 3.356382 4.910937 2.959371 1.379088 1.913833 15 C 3.719735 3.692192 2.415597 2.485965 2.958846 16 C 3.617568 2.337401 3.602833 2.807139 3.190249 17 C 4.739104 1.344647 3.988957 4.125443 4.396749 18 C 5.669058 2.401965 3.558818 5.043823 5.341546 19 C 5.855320 3.583223 2.339829 4.857227 5.126066 20 C 5.130144 4.058354 1.353602 3.791068 4.065853 21 C 2.869495 4.873876 3.238245 2.400705 3.214715 22 C 1.743803 5.045989 4.663255 2.909003 3.875530 23 C 1.714972 6.074358 7.058861 4.514522 5.441502 24 C 2.543193 6.206802 6.650232 4.946344 5.920675 25 C 3.989221 7.223515 7.696405 6.400979 7.377684 26 C 4.705708 8.068353 9.029869 7.372753 8.335957 27 C 6.079567 9.154321 10.069624 8.703398 9.673070 28 C 6.767535 9.479992 9.958354 9.170689 10.148289 29 C 6.299396 8.779554 8.772993 8.418660 9.386736 30 C 4.984026 7.641630 7.563958 7.034991 8.002537 31 C 8.197073 10.736554 11.212892 10.596761 11.574228 32 H 7.352392 6.862031 5.487132 4.584142 3.633260 33 H 7.406485 7.252943 2.737499 4.923427 4.573392 34 H 3.017645 2.587237 4.482341 2.439893 2.839515 35 H 6.318977 2.661236 4.490209 6.026298 6.368699 36 H 3.733839 5.619405 3.029019 3.327193 4.060500 37 H 2.444684 6.689571 8.096052 5.282424 6.154301 38 H 4.431526 8.051383 9.368702 7.234342 8.165401 39 H 6.775467 9.895550 11.082338 9.497830 10.454982 40 H 7.123143 9.273191 8.913370 9.030828 9.981003 41 H 4.918526 7.250633 6.642655 6.581294 7.521458 42 H 5.267511 6.497726 2.223950 3.351865 3.512623 43 H 4.666327 6.967069 3.798582 2.601305 2.690488 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197845 6.630632 6.149578 0.000000 10 N 15.698890 14.237263 13.665011 7.611656 0.000000 11 C 1.353761 1.319045 2.091558 7.830975 15.431858 12 C 1.321300 2.197955 1.339581 7.200882 14.602709 13 C 3.608950 2.433212 1.453655 4.892226 12.323660 14 C 4.483203 2.890352 2.442524 3.774907 11.368321 15 C 4.964645 3.795927 3.315069 3.604310 10.971886 16 C 5.587301 4.289867 4.231858 4.024648 11.128714 17 C 6.168412 5.236106 5.156155 4.838908 11.391320 18 C 6.432262 5.899446 5.522302 5.126659 11.274860 19 C 5.688621 5.399916 4.754814 5.073052 11.463696 20 C 4.802661 4.316080 3.553928 4.522363 11.463223 21 C 5.793026 4.353294 3.768813 2.409292 9.945571 22 C 7.090696 5.402211 5.044679 1.299103 8.870258 23 C 9.187268 7.247386 7.169109 2.303199 7.766203 24 C 9.310104 7.570338 7.251762 1.377652 6.860300 25 C 10.641167 8.983546 8.579172 2.458619 5.385856 26 C 11.817343 10.044931 9.752045 3.743089 4.826390 27 C 13.052272 11.344968 10.983837 4.878465 3.505831 28 C 13.232919 11.694423 11.182829 5.072183 2.591206 29 C 12.202574 10.805762 10.184541 4.219945 3.506286 30 C 10.875455 9.433799 8.845841 2.835792 4.827462 31 C 14.591940 13.099001 12.550744 6.472171 1.157524 32 H 2.150517 2.099985 3.132927 8.589234 16.196302 33 H 2.149183 3.226975 2.128953 7.345738 14.520905 34 H 5.902456 4.280898 4.497683 4.101835 11.203458 35 H 7.464372 6.980955 6.605609 5.585726 11.055373 36 H 6.046558 4.896462 4.044340 2.566728 9.704563 37 H 10.040474 8.017347 8.055462 3.346268 7.734420 38 H 11.857254 9.960684 9.809664 4.102906 5.626906 39 H 13.960181 12.182592 11.890673 5.843230 3.488302 40 H 12.521769 11.278960 10.552440 4.848544 3.489129 41 H 10.100680 8.806568 8.111347 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954276 12.123415 43 H 4.151324 2.778073 2.083240 5.079078 12.380018 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070893 3.611984 1.516217 0.000000 15 C 4.720507 4.144231 2.695929 1.567984 0.000000 16 C 5.116270 5.057342 3.898180 2.589652 1.478400 17 C 5.834412 5.739496 4.984158 3.819870 2.449525 18 C 6.397205 5.871708 5.300960 4.368273 2.816589 19 C 5.874408 4.961612 4.502955 3.884549 2.437620 20 C 4.942430 3.921778 3.176037 2.672440 1.468761 21 C 5.500299 4.800128 2.594260 1.467373 1.580378 22 C 6.623019 6.177011 3.871085 2.617121 2.687371 23 C 8.502911 8.397735 6.064532 4.789394 4.902353 24 C 8.808771 8.382803 6.024606 4.833292 4.740803 25 C 10.211177 9.655217 7.301372 6.185118 5.972707 26 C 11.292234 10.882439 8.499373 7.339257 7.181421 27 C 12.584896 12.072734 9.697288 8.585151 8.354986 28 C 12.902932 12.175670 9.859279 8.844176 8.507618 29 C 11.977596 11.100292 8.855130 7.920852 7.522630 30 C 10.613667 9.797242 7.528479 6.552872 6.197488 31 C 14.299394 13.510983 11.215733 10.236610 9.863007 32 H 1.080589 3.137188 4.464567 4.892113 5.500390 33 H 3.150956 1.079889 2.879945 4.054629 4.431505 34 H 5.195484 5.483849 4.174845 2.766731 2.218504 35 H 7.453109 6.918801 6.345327 5.377942 3.813677 36 H 5.973240 4.902680 2.750857 2.174935 2.208852 37 H 9.268182 9.315236 7.001961 5.728547 5.882075 38 H 11.217602 11.003686 8.618577 7.404150 7.350098 39 H 13.432599 13.013970 10.621316 9.482142 9.287232 40 H 12.407922 11.373753 9.223787 8.393315 7.924227 41 H 9.942468 8.981402 6.797580 5.919198 5.502480 42 H 4.148706 2.668297 1.085134 2.174779 2.907750 43 H 3.892972 3.180757 1.092710 2.117057 3.557948 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446141 0.000000 19 C 2.772565 2.378439 1.349006 0.000000 20 C 2.436825 2.723940 2.345387 1.333446 0.000000 21 C 2.638995 3.742990 4.083559 3.662192 2.647698 22 C 3.118515 4.179435 4.711538 4.633938 3.879997 23 C 4.785100 5.670594 6.419872 6.697469 6.157721 24 C 4.861977 5.630169 6.080566 6.236720 5.774403 25 C 6.107202 6.701615 6.966469 7.141289 6.828242 26 C 7.154935 7.721414 8.096227 8.395766 8.118180 27 C 8.359903 8.825107 9.067395 9.361511 9.174496 28 C 8.657991 9.038291 9.058684 9.245168 9.130448 29 C 7.822409 8.191357 8.070330 8.127995 8.011288 30 C 6.521011 6.991024 6.966505 7.000616 6.782296 31 C 10.017457 10.326060 10.263125 10.451434 10.406013 32 H 5.663704 6.312852 7.000911 6.629871 5.798559 33 H 5.513562 6.102993 5.986158 4.899023 3.914106 34 H 1.081343 2.108004 3.394890 3.853741 3.427200 35 H 3.307615 2.181855 1.088657 2.160202 3.324109 36 H 3.477842 4.397163 4.403681 3.725830 2.718628 37 H 5.620936 6.456268 7.292687 7.671457 7.171167 38 H 7.190057 7.817141 8.373459 8.753967 8.426245 39 H 9.207014 9.664417 9.977418 10.338850 10.161254 40 H 8.326466 8.617320 8.319642 8.282248 8.231952 41 H 5.995428 6.454840 6.287415 6.171968 5.937156 42 H 4.304653 5.236404 5.258223 4.251643 2.951457 43 H 4.680549 5.870345 6.284349 5.535387 4.205932 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615456 2.219635 1.365236 0.000000 25 C 4.864288 3.588323 2.539043 1.474583 0.000000 26 C 6.102827 4.727185 3.023625 2.507569 1.399437 27 C 7.283180 5.975518 4.405998 3.776838 2.419854 28 C 7.447339 6.306966 5.211373 4.269112 2.794650 29 C 6.478528 5.512634 4.953627 3.762258 2.420058 30 C 5.120032 4.128586 3.772886 2.484439 1.398628 31 C 8.822949 7.722898 6.621439 5.702782 4.228332 32 H 6.331515 7.342499 9.050886 9.478827 10.911687 33 H 5.010695 6.458492 8.787002 8.609272 9.786050 34 H 2.952384 3.073158 4.322032 4.697026 6.031732 35 H 4.930172 5.374195 6.847949 6.425644 7.132330 36 H 1.084756 2.125569 4.475302 3.907862 4.939766 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307002 4.852672 2.724090 2.737088 2.160561 39 H 8.228585 6.869501 5.064282 4.650165 3.402000 40 H 6.932065 6.144217 5.894671 4.629253 3.402384 41 H 4.457883 3.726133 4.039134 2.673899 2.143534 42 H 2.759947 4.148506 6.475222 6.207039 7.351440 43 H 3.058081 4.073736 6.035756 6.087761 7.361594 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716906 2.452469 1.433682 2.452539 3.717616 32 H 11.926147 13.247688 13.643720 12.776340 11.401918 33 H 11.074127 12.194478 12.175081 11.023382 9.775635 34 H 6.937112 8.214079 8.682654 7.986750 6.666609 35 H 8.197488 9.055874 8.980023 8.023810 7.045972 36 H 6.270662 7.329716 7.304795 6.205609 4.916456 37 H 2.911666 4.247242 5.289120 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867357 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631907 9.740258 9.747628 8.640831 7.374807 43 H 8.487664 9.693535 9.917375 8.980545 7.666662 31 32 33 34 35 31 C 0.000000 32 H 15.054394 0.000000 33 H 13.461875 4.166399 0.000000 34 H 10.072940 5.610088 6.085675 0.000000 35 H 10.098805 8.022979 6.978787 4.187789 0.000000 36 H 8.618866 6.900888 4.882272 3.961426 5.184876 37 H 6.628395 9.737018 9.759629 5.032263 7.665610 38 H 4.579111 11.772875 11.295707 6.812614 8.525435 39 H 2.673605 14.052522 13.176738 8.981585 9.940849 40 H 2.673769 13.255203 11.196428 8.610021 8.217633 41 H 4.593547 10.782937 8.885409 6.287638 6.416749 42 H 11.050166 5.198661 2.576493 4.789632 6.248939 43 H 11.272822 4.796778 3.545920 4.768899 7.313934 36 37 38 39 40 36 H 0.000000 37 H 5.545745 0.000000 38 H 6.634018 2.243057 0.000000 39 H 8.333288 4.693601 2.450813 0.000000 40 H 6.514220 6.336645 4.950915 4.297953 0.000000 41 H 4.097755 4.789947 4.289929 4.949505 2.475368 42 H 2.495267 7.476713 8.882240 10.717174 8.887351 43 H 3.194472 6.906359 8.551390 10.578082 9.394779 41 42 43 41 H 0.000000 42 H 6.536345 0.000000 43 H 7.010362 1.774698 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): 0.3202135 0.0637649 0.0616383 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 2859.4107715543 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= 0.000055 -0.000026 0.000019 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 87. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 2328 1822. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 87. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2460 1661. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000001005 0.000000211 -0.000000529 2 9 0.000000465 0.000001867 -0.000000520 3 9 0.000001312 -0.000000128 0.000000650 4 8 -0.000000482 0.000000055 -0.000000055 5 1 -0.000000385 0.000000035 -0.000000327 6 7 0.000000826 -0.000000190 0.000000443 7 7 0.000000036 -0.000000169 0.000000063 8 7 0.000000435 -0.000000369 0.000000375 9 7 -0.000000132 -0.000000279 0.000000037 10 7 -0.000000511 -0.000000665 -0.000000324 11 6 0.000000434 0.000000052 0.000000078 12 6 0.000000891 -0.000000383 0.000000717 13 6 0.000000164 -0.000000672 0.000000492 14 6 0.000000168 -0.000000097 -0.000000022 15 6 0.000000343 0.000000121 0.000000147 16 6 0.000000403 0.000000802 -0.000000170 17 6 0.000000998 0.000001592 -0.000000154 18 6 0.000001152 0.000001127 0.000000098 19 6 0.000001237 0.000000943 0.000000369 20 6 0.000001483 0.000000224 0.000000527 21 6 0.000000065 -0.000000273 0.000000184 22 6 -0.000000350 -0.000000159 -0.000000199 23 6 -0.000001246 0.000000043 -0.000000538 24 6 -0.000000738 -0.000000127 -0.000000291 25 6 -0.000000752 -0.000000226 -0.000000238 26 6 -0.000001180 -0.000000104 -0.000000452 27 6 -0.000001153 -0.000000286 -0.000000586 28 6 -0.000000639 -0.000000355 -0.000000164 29 6 -0.000000179 -0.000000559 0.000000023 30 6 -0.000000259 -0.000000351 0.000000044 31 6 -0.000000834 -0.000000403 0.000000208 32 1 0.000000243 0.000000322 -0.000000033 33 1 0.000001228 -0.000000641 0.000000795 34 1 -0.000000096 0.000001019 -0.000000439 35 1 0.000001590 0.000001572 0.000000093 36 1 0.000000376 -0.000000540 0.000000367 37 1 -0.000001601 0.000000148 -0.000000808 38 1 -0.000001566 0.000000019 -0.000000753 39 1 -0.000001527 -0.000000146 -0.000000652 40 1 0.000000174 -0.000000639 0.000000341 41 1 0.000000114 -0.000000491 0.000000265 42 1 0.000000591 -0.000000885 0.000000595 43 1 -0.000000094 -0.000001014 0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001867 RMS 0.000000658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000317 RMS 0.000000061 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 160 208 210 211 224 225 226 245 DE= 3.05D-11 DEPred=-2.01D-11 R=-1.51D+00 Trust test=-1.51D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00038 0.00212 0.00329 0.00366 0.00675 Eigenvalues --- 0.00978 0.01278 0.01489 0.01615 0.01819 Eigenvalues --- 0.01889 0.01908 0.01937 0.02002 0.02036 Eigenvalues --- 0.02120 0.02155 0.02169 0.02187 0.02195 Eigenvalues --- 0.02225 0.02233 0.02264 0.02308 0.02408 Eigenvalues --- 0.02442 0.02533 0.02556 0.02701 0.02803 Eigenvalues --- 0.03026 0.03338 0.03464 0.03914 0.05418 Eigenvalues --- 0.05582 0.05783 0.06343 0.06709 0.06884 Eigenvalues --- 0.07162 0.07765 0.09068 0.10100 0.12311 Eigenvalues --- 0.13018 0.13167 0.15180 0.15709 0.15832 Eigenvalues --- 0.15881 0.15904 0.16001 0.16012 0.16094 Eigenvalues --- 0.16348 0.17430 0.19272 0.20159 0.21220 Eigenvalues --- 0.21894 0.22092 0.22604 0.22896 0.23716 Eigenvalues --- 0.24002 0.24160 0.24393 0.24460 0.24974 Eigenvalues --- 0.25032 0.25672 0.25848 0.26237 0.28259 Eigenvalues --- 0.28677 0.29672 0.30277 0.31642 0.31767 Eigenvalues --- 0.32975 0.33491 0.34409 0.34784 0.34899 Eigenvalues --- 0.35084 0.35287 0.35356 0.35410 0.35469 Eigenvalues --- 0.35481 0.35586 0.35668 0.35779 0.35949 Eigenvalues --- 0.36004 0.36076 0.36294 0.39963 0.41609 Eigenvalues --- 0.42617 0.42849 0.43410 0.46121 0.46597 Eigenvalues --- 0.46918 0.47123 0.48152 0.48476 0.49171 Eigenvalues --- 0.50507 0.50989 0.51525 0.52408 0.53924 Eigenvalues --- 0.54762 0.55415 0.56869 0.60384 0.61100 Eigenvalues --- 0.64624 0.66446 1.33889 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-5.85358996D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.86472 0.13528 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003532 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 -0.00000 -0.00000 -0.00000 3.29531 R2 3.24083 0.00000 0.00000 0.00000 0.00000 3.24083 R3 2.54101 0.00000 0.00000 0.00000 0.00000 2.54101 R4 2.55794 -0.00000 -0.00000 -0.00000 -0.00000 2.55794 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60610 -0.00000 -0.00000 0.00000 0.00000 2.60610 R7 2.55824 -0.00000 -0.00000 -0.00000 -0.00000 2.55824 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R11 2.53144 0.00000 0.00000 0.00000 0.00000 2.53144 R12 2.74701 0.00000 -0.00000 0.00000 0.00000 2.74701 R13 2.45495 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-0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D109 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.746570D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733012 5.276209 7.319073 2 9 0 -1.124214 7.878417 3.771818 3 9 0 3.834148 9.718472 3.960912 4 8 0 3.139142 5.677425 4.877607 5 1 0 3.376321 5.429708 3.957937 6 7 0 5.318608 7.406522 0.969539 7 7 0 4.495086 6.001973 2.519035 8 7 0 4.997054 7.113098 3.110123 9 7 0 2.016971 7.547541 8.471805 10 7 0 -0.448151 9.374186 15.437711 11 6 0 4.708249 6.228165 1.237131 12 6 0 5.478257 7.936425 2.169351 13 6 0 4.934063 7.260089 4.554954 14 6 0 3.530432 6.987303 5.059257 15 6 0 2.380815 8.044516 4.920498 16 6 0 1.044593 7.520271 4.566458 17 6 0 0.090860 8.347832 4.105466 18 6 0 0.283465 9.778363 4.193812 19 6 0 1.558934 10.217531 4.182594 20 6 0 2.589599 9.395875 4.384310 21 6 0 3.039593 7.615151 6.291357 22 6 0 2.290494 6.927908 7.363243 23 6 0 1.090024 5.482128 8.895554 24 6 0 1.333207 6.743668 9.357344 25 6 0 0.942606 7.293540 10.668628 26 6 0 0.246638 6.522433 11.606416 27 6 0 -0.113183 7.052121 12.832587 28 6 0 0.221093 8.374178 13.142836 29 6 0 0.916079 9.154772 12.215169 30 6 0 1.270772 8.614327 10.991105 31 6 0 -0.149291 8.927530 14.412507 32 1 0 4.413394 5.519013 0.476974 33 1 0 5.925088 8.892315 2.399080 34 1 0 0.837687 6.466687 4.694723 35 1 0 -0.579331 10.398592 4.430609 36 1 0 3.646648 8.420314 6.691223 37 1 0 0.580446 4.667281 9.387231 38 1 0 -0.020258 5.496185 11.383071 39 1 0 -0.652126 6.446668 13.551897 40 1 0 1.174984 10.179344 12.455904 41 1 0 1.809047 9.212603 10.267109 42 1 0 5.278735 8.256705 4.810830 43 1 0 5.595411 6.522610 5.016213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245784 0.000000 3 F 5.951951 5.292156 0.000000 4 O 2.845863 4.923753 4.201597 0.000000 5 H 3.744498 5.126952 4.313132 0.981535 0.000000 6 N 7.596796 7.041690 4.061655 4.797170 4.075633 7 N 5.585351 6.055332 4.040818 2.739849 1.910382 8 N 5.634127 6.204311 2.977274 2.938876 2.485832 9 N 2.562884 5.662720 5.325714 4.204148 5.167984 10 N 9.352174 11.780808 12.254531 11.749489 12.726771 11 C 6.837271 6.570053 4.512791 4.002309 3.132786 12 C 6.900960 6.794402 3.014710 4.231925 3.728378 13 C 4.671494 6.139899 2.757960 2.414678 2.476547 14 C 3.356387 4.910938 2.959372 1.379088 1.913834 15 C 3.719722 3.692192 2.415598 2.485964 2.958848 16 C 3.617544 2.337402 3.602831 2.807140 3.190252 17 C 4.739072 1.344647 3.988955 4.125445 4.396756 18 C 5.669024 2.401965 3.558818 5.043824 5.341554 19 C 5.855294 3.583222 2.339830 4.857228 5.126072 20 C 5.130129 4.058354 1.353601 3.791070 4.065859 21 C 2.869495 4.873877 3.238248 2.400704 3.214716 22 C 1.743802 5.045992 4.663257 2.909003 3.875530 23 C 1.714972 6.074350 7.058861 4.514524 5.441504 24 C 2.543192 6.206825 6.650236 4.946344 5.920676 25 C 3.989221 7.223560 7.696412 6.400978 7.377684 26 C 4.705708 8.068386 9.029874 7.372753 8.335958 27 C 6.079567 9.154370 10.069631 8.703397 9.673070 28 C 6.767535 9.480064 9.958364 9.170687 10.148288 29 C 6.299396 8.779639 8.773006 8.418656 9.386734 30 C 4.984026 7.641703 7.563970 7.034988 8.002536 31 C 8.197073 10.736637 11.212904 10.596758 11.574227 32 H 7.352395 6.862061 5.487148 4.584144 3.633262 33 H 7.406487 7.252935 2.737496 4.923424 4.573390 34 H 3.017625 2.587236 4.482339 2.439893 2.839514 35 H 6.318937 2.661238 4.490209 6.026298 6.368706 36 H 3.733844 5.619405 3.029021 3.327192 4.060500 37 H 2.444684 6.689554 8.096051 5.282427 6.154304 38 H 4.431526 8.051393 9.368703 7.234343 8.165402 39 H 6.775467 9.895591 11.082344 9.497829 10.454983 40 H 7.123142 9.273291 8.913386 9.030824 9.981001 41 H 4.918526 7.250716 6.642670 6.581289 7.521456 42 H 5.267523 6.497724 2.223950 3.351866 3.512623 43 H 4.666348 6.967072 3.798584 2.601308 2.690491 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197846 6.630634 6.149575 0.000000 10 N 15.698891 14.237260 13.664999 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830980 15.431862 12 C 1.321300 2.197955 1.339581 7.200879 14.602700 13 C 3.608950 2.433212 1.453655 4.892216 12.323636 14 C 4.483203 2.890356 2.442525 3.774906 11.368317 15 C 4.964649 3.795938 3.315072 3.604323 10.971910 16 C 5.587304 4.289880 4.231861 4.024673 11.128765 17 C 6.168423 5.236127 5.156163 4.838934 11.391387 18 C 6.432281 5.899471 5.522313 5.126679 11.274922 19 C 5.688641 5.399939 4.754826 5.073064 11.463738 20 C 4.802673 4.316098 3.553936 4.522373 11.463248 21 C 5.793028 4.353299 3.768814 2.409291 9.945569 22 C 7.090697 5.402215 5.044679 1.299104 8.870258 23 C 9.187269 7.247391 7.169111 2.303199 7.766203 24 C 9.310105 7.570341 7.251760 1.377652 6.860300 25 C 10.641169 8.983547 8.579167 2.458619 5.385855 26 C 11.817345 10.044933 9.752042 3.743088 4.826390 27 C 13.052274 11.344968 10.983831 4.878464 3.505831 28 C 13.232920 11.694423 11.182820 5.072183 2.591206 29 C 12.202575 10.805760 10.184530 4.219944 3.506286 30 C 10.875456 9.433798 8.845831 2.835792 4.827462 31 C 14.591942 13.098999 12.550733 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589243 16.196314 33 H 2.149183 3.226976 2.128954 7.345733 14.520890 34 H 5.902451 4.280904 4.497681 4.101866 11.203514 35 H 7.464394 6.980980 6.605621 5.585744 11.055446 36 H 6.046560 4.896465 4.044341 2.566720 9.704550 37 H 10.040476 8.017352 8.055466 3.346268 7.734421 38 H 11.857256 9.960687 9.809663 4.102906 5.626907 39 H 13.960183 12.182594 11.890669 5.843230 3.488303 40 H 12.521770 11.278957 10.552426 4.848543 3.489128 41 H 10.100681 8.806566 8.111335 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954267 12.123389 43 H 4.151324 2.778070 2.083240 5.079059 12.379973 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070896 3.611982 1.516217 0.000000 15 C 4.720517 4.144230 2.695928 1.567984 0.000000 16 C 5.116282 5.057340 3.898180 2.589653 1.478400 17 C 5.834434 5.739499 4.984160 3.819871 2.449525 18 C 6.397233 5.871716 5.300962 4.368273 2.816590 19 C 5.874435 4.961621 4.502957 3.884548 2.437619 20 C 4.942449 3.921783 3.176038 2.672440 1.468762 21 C 5.500304 4.800128 2.594259 1.467374 1.580378 22 C 6.623023 6.177010 3.871084 2.617122 2.687373 23 C 8.502915 8.397736 6.064535 4.789397 4.902350 24 C 8.808775 8.382801 6.024600 4.833292 4.740811 25 C 10.211182 9.655213 7.301360 6.185116 5.972721 26 C 11.292238 10.882436 8.499365 7.339257 7.181430 27 C 12.584900 12.072730 9.697275 8.585149 8.355000 28 C 12.902936 12.175663 9.859259 8.844173 8.507639 29 C 11.977600 11.100284 8.855107 7.920848 7.522655 30 C 10.613672 9.797235 7.528459 6.552868 6.197511 31 C 14.299399 13.510975 11.215712 10.236607 9.863031 32 H 1.080589 3.137188 4.464567 4.892117 5.500404 33 H 3.150956 1.079889 2.879946 4.054626 4.431500 34 H 5.195487 5.483842 4.174844 2.766731 2.218505 35 H 7.453139 6.918810 6.345328 5.377940 3.813676 36 H 5.973244 4.902680 2.750856 2.174935 2.208852 37 H 9.268185 9.315238 7.001967 5.728550 5.882070 38 H 11.217606 11.003685 8.618575 7.404152 7.350101 39 H 13.432603 13.013967 10.621306 9.482142 9.287243 40 H 12.407927 11.373742 9.223759 8.393310 7.924257 41 H 9.942472 8.981393 6.797555 5.919193 5.502508 42 H 4.148706 2.668296 1.085134 2.174779 2.907748 43 H 3.892970 3.180758 1.092710 2.117057 3.557947 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446141 0.000000 19 C 2.772564 2.378438 1.349006 0.000000 20 C 2.436825 2.723940 2.345388 1.333446 0.000000 21 C 2.638996 3.742989 4.083555 3.662187 2.647697 22 C 3.118520 4.179436 4.711534 4.633933 3.879996 23 C 4.785098 5.670585 6.419856 6.697456 6.157716 24 C 4.861995 5.630186 6.080575 6.236723 5.774408 25 C 6.107232 6.701649 6.966495 7.141304 6.828254 26 C 7.154957 7.721438 8.096242 8.395773 8.118186 27 C 8.359934 8.825143 9.067423 9.361527 9.174508 28 C 8.658035 9.038347 9.058734 9.245200 9.130469 29 C 7.822460 8.191424 8.070392 8.128037 8.011314 30 C 6.521058 6.991082 6.966559 7.000652 6.782320 31 C 10.017505 10.326123 10.263182 10.451472 10.406037 32 H 5.663721 6.312881 7.000947 6.629904 5.798582 33 H 5.513553 6.102986 5.986156 4.899022 3.914102 34 H 1.081342 2.108004 3.394890 3.853740 3.427200 35 H 3.307615 2.181855 1.088657 2.160202 3.324110 36 H 3.477844 4.397161 4.403676 3.725824 2.718625 37 H 5.620928 6.456252 7.292665 7.671439 7.171159 38 H 7.190066 7.817146 8.373455 8.753961 8.426245 39 H 9.207040 9.664446 9.977438 10.338861 10.161263 40 H 8.326525 8.617400 8.319721 8.282303 8.231986 41 H 5.995482 6.454909 6.287482 6.172015 5.937186 42 H 4.304651 5.236401 5.258221 4.251640 2.951454 43 H 4.680551 5.870347 6.284350 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365237 0.000000 25 C 4.864287 3.588322 2.539043 1.474583 0.000000 26 C 6.102826 4.727184 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776837 2.419854 28 C 7.447337 6.306966 5.211372 4.269111 2.794650 29 C 6.478526 5.512633 4.953627 3.762258 2.420057 30 C 5.120030 4.128586 3.772886 2.484439 1.398628 31 C 8.822947 7.722898 6.621440 5.702782 4.228332 32 H 6.331522 7.342505 9.050891 9.478834 10.911696 33 H 5.010693 6.458489 8.787001 8.609268 9.786043 34 H 2.952389 3.073170 4.322038 4.697052 6.031769 35 H 4.930166 5.374187 6.847926 6.425650 7.132357 36 H 1.084756 2.125568 4.475303 3.907858 4.939758 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228584 6.869501 5.064282 4.650165 3.402000 40 H 6.932063 6.144216 5.894671 4.629252 3.402384 41 H 4.457881 3.726132 4.039134 2.673899 2.143534 42 H 2.759947 4.148506 6.475226 6.207034 7.351428 43 H 3.058079 4.073732 6.035760 6.087748 7.361571 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433682 2.452539 3.717616 32 H 11.926155 13.247697 13.643731 12.776352 11.401928 33 H 11.074122 12.194470 12.175069 11.023369 9.775624 34 H 6.937143 8.214117 8.682703 7.986806 6.666659 35 H 8.197502 9.055904 8.980080 8.023884 7.046033 36 H 6.270657 7.329708 7.304783 6.205595 4.916442 37 H 2.911666 4.247242 5.289120 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631899 9.740246 9.747608 8.640806 7.374785 43 H 8.487647 9.693510 9.917338 8.980501 7.666623 31 32 33 34 35 31 C 0.000000 32 H 15.054406 0.000000 33 H 13.461863 4.166398 0.000000 34 H 10.072994 5.610095 6.085663 0.000000 35 H 10.098873 8.023018 6.978786 4.187789 0.000000 36 H 8.618854 6.900894 4.882271 3.961431 5.184868 37 H 6.628396 9.737023 9.759630 5.032263 7.665580 38 H 4.579111 11.772881 11.295704 6.812632 8.525426 39 H 2.673605 14.052531 13.176732 8.981619 9.940870 40 H 2.673769 13.255215 11.196412 8.610083 8.217728 41 H 4.593547 10.782948 8.885396 6.287693 6.416826 42 H 11.050143 5.198661 2.576492 4.789630 6.248935 43 H 11.272781 4.796775 3.545924 4.768901 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634016 2.243057 0.000000 39 H 8.333281 4.693602 2.450813 0.000000 40 H 6.514204 6.336645 4.950915 4.297953 0.000000 41 H 4.097738 4.789948 4.289929 4.949505 2.475368 42 H 2.495267 7.476720 8.882238 10.717164 8.887320 43 H 3.194467 6.906368 8.551384 10.578062 9.394726 41 42 43 41 H 0.000000 42 H 6.536318 0.000000 43 H 7.010316 1.774698 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): 0.3202119 0.0637647 0.0616383 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 2859.4097230433 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-51840.chk" B after Tr= -0.000026 0.000008 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2487. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2752 1316. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2487. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1765 1227. Error on total polarization charges = 0.01028 SCF Done: E(RCAM-B3LYP) = -1754.11942983 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 -0.000000967 -0.000000074 -0.000000439 2 9 0.000000767 0.000001984 -0.000000399 3 9 0.000001243 -0.000000170 0.000000700 4 8 -0.000000428 -0.000000041 -0.000000404 5 1 -0.000000419 0.000000095 -0.000000107 6 7 0.000000876 -0.000000054 0.000000408 7 7 0.000000092 0.000000111 0.000000062 8 7 0.000000445 -0.000000494 0.000000288 9 7 -0.000000456 -0.000000190 0.000000007 10 7 -0.000000760 -0.000000492 0.000000047 11 6 0.000000222 -0.000000105 0.000000220 12 6 0.000000919 -0.000000452 0.000000766 13 6 0.000000358 -0.000000634 0.000000237 14 6 0.000000047 -0.000000390 0.000000154 15 6 0.000000689 0.000000608 0.000000092 16 6 0.000000320 0.000000907 -0.000000192 17 6 0.000000425 0.000001190 -0.000000266 18 6 0.000001515 0.000001411 0.000000145 19 6 0.000001816 0.000000560 0.000000463 20 6 0.000000849 0.000000427 0.000000224 21 6 0.000000166 -0.000000142 0.000000095 22 6 -0.000000337 -0.000000152 0.000000001 23 6 -0.000001105 0.000000120 -0.000000563 24 6 -0.000000693 -0.000000162 -0.000000339 25 6 -0.000000680 -0.000000231 -0.000000264 26 6 -0.000001110 -0.000000136 -0.000000590 27 6 -0.000001181 -0.000000298 -0.000000389 28 6 -0.000000686 -0.000000444 -0.000000249 29 6 -0.000000229 -0.000000378 0.000000039 30 6 -0.000000257 -0.000000512 0.000000012 31 6 -0.000000612 -0.000000511 -0.000000113 32 1 0.000000132 0.000000315 -0.000000066 33 1 0.000001291 -0.000000667 0.000000886 34 1 -0.000000115 0.000000861 -0.000000406 35 1 0.000001437 0.000001589 0.000000097 36 1 0.000000359 -0.000000541 0.000000441 37 1 -0.000001534 0.000000194 -0.000000831 38 1 -0.000001509 0.000000030 -0.000000710 39 1 -0.000001496 -0.000000131 -0.000000643 40 1 0.000000087 -0.000000637 0.000000324 41 1 0.000000077 -0.000000489 0.000000243 42 1 0.000000602 -0.000000851 0.000000651 43 1 -0.000000158 -0.000001024 0.000000370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001984 RMS 0.000000655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000472 RMS 0.000000117 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 160 208 210 211 224 225 226 246 DE= -4.00D-11 DEPred=-1.75D-11 R= 2.29D+00 Trust test= 2.29D+00 RLast= 8.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00027 0.00208 0.00269 0.00341 0.00626 Eigenvalues --- 0.01011 0.01245 0.01489 0.01664 0.01809 Eigenvalues --- 0.01894 0.01897 0.01985 0.01993 0.02035 Eigenvalues --- 0.02117 0.02150 0.02170 0.02186 0.02205 Eigenvalues --- 0.02227 0.02233 0.02301 0.02313 0.02440 Eigenvalues --- 0.02455 0.02535 0.02582 0.02763 0.02802 Eigenvalues --- 0.03085 0.03302 0.03479 0.03882 0.05436 Eigenvalues --- 0.05581 0.05764 0.06346 0.06740 0.07142 Eigenvalues --- 0.07166 0.07891 0.09096 0.10068 0.12721 Eigenvalues --- 0.13024 0.13454 0.15205 0.15684 0.15828 Eigenvalues --- 0.15885 0.15910 0.16001 0.16013 0.16093 Eigenvalues --- 0.16377 0.17446 0.19503 0.20257 0.21196 Eigenvalues --- 0.21700 0.22077 0.22651 0.22880 0.23707 Eigenvalues --- 0.24010 0.24173 0.24345 0.24459 0.24974 Eigenvalues --- 0.25017 0.25672 0.25823 0.26322 0.28079 Eigenvalues --- 0.28655 0.29680 0.30346 0.31529 0.31768 Eigenvalues --- 0.32634 0.33311 0.34415 0.34868 0.34907 Eigenvalues --- 0.35100 0.35272 0.35350 0.35385 0.35457 Eigenvalues --- 0.35482 0.35553 0.35633 0.35776 0.35936 Eigenvalues --- 0.35994 0.36090 0.36345 0.39931 0.41488 Eigenvalues --- 0.42169 0.42801 0.43482 0.46130 0.46567 Eigenvalues --- 0.46884 0.47313 0.48001 0.48581 0.49257 Eigenvalues --- 0.50421 0.50962 0.51555 0.52330 0.53856 Eigenvalues --- 0.54854 0.55477 0.56869 0.60280 0.60793 Eigenvalues --- 0.64661 0.66471 1.35132 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-3.29223245D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43804 0.56196 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006069 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 -0.00000 0.00000 3.29531 R2 3.24083 -0.00000 -0.00000 0.00000 0.00000 3.24083 R3 2.54101 -0.00000 -0.00000 -0.00000 -0.00000 2.54101 R4 2.55794 -0.00000 0.00000 -0.00000 0.00000 2.55794 R5 1.85483 -0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60610 0.00000 -0.00000 0.00000 0.00000 2.60610 R7 2.55824 0.00000 0.00000 -0.00000 -0.00000 2.55824 R8 2.49689 0.00000 -0.00000 0.00000 -0.00000 2.49689 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49263 -0.00000 -0.00000 0.00000 0.00000 2.49263 R11 2.53144 -0.00000 -0.00000 0.00000 0.00000 2.53144 R12 2.74701 -0.00000 -0.00000 0.00000 0.00000 2.74701 R13 2.45495 0.00000 -0.00000 -0.00000 -0.00000 2.45495 R14 2.60338 -0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 0.00000 0.00000 -0.00000 0.00000 2.86524 R19 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06492 -0.00000 0.00000 0.00000 0.00000 2.06492 R21 2.96306 0.00000 0.00000 -0.00000 -0.00000 2.96306 R22 2.77293 0.00000 -0.00000 0.00000 0.00000 2.77293 R23 2.79377 0.00000 -0.00000 0.00000 0.00000 2.79377 R24 2.77556 -0.00000 -0.00000 0.00000 0.00000 2.77556 R25 2.98648 -0.00000 -0.00000 -0.00000 -0.00000 2.98648 R26 2.54024 0.00000 -0.00000 0.00000 0.00000 2.54024 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73281 0.00000 0.00000 0.00000 0.00000 2.73281 R29 2.54925 -0.00000 0.00000 -0.00000 -0.00000 2.54925 R30 2.05726 0.00000 0.00000 -0.00000 -0.00000 2.05726 R31 2.51985 -0.00000 -0.00000 -0.00000 -0.00000 2.51985 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 0.00000 2.78656 R37 2.64455 -0.00000 0.00000 -0.00000 0.00000 2.64455 R38 2.64302 -0.00000 -0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 -0.00000 0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 0.00000 0.00000 2.04781 R41 2.64280 0.00000 -0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 0.00000 -0.00000 0.00000 -0.00000 2.04793 R43 2.64082 0.00000 -0.00000 -0.00000 -0.00000 2.64082 R44 2.70927 0.00000 -0.00000 -0.00000 -0.00000 2.70927 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 -0.00000 0.00000 -0.00000 2.04818 R47 2.04566 -0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 -0.00000 -0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 -0.00000 0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 0.00000 0.00000 0.00000 0.00000 1.79616 A5 1.90786 0.00000 -0.00000 -0.00000 -0.00000 1.90786 A6 2.09492 -0.00000 -0.00000 0.00000 0.00000 2.09492 A7 2.28028 -0.00000 0.00000 -0.00000 -0.00000 2.28028 A8 1.95486 -0.00000 -0.00000 -0.00000 -0.00000 1.95486 A9 1.99789 -0.00000 -0.00000 0.00000 -0.00000 1.99789 A10 2.15941 0.00000 0.00000 -0.00000 0.00000 2.15941 A11 2.12589 0.00000 -0.00000 0.00000 -0.00000 2.12589 A12 1.92604 -0.00000 0.00000 0.00000 0.00000 1.92604 A13 2.21201 0.00000 0.00000 -0.00000 -0.00000 2.21201 A14 2.14513 -0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93105 -0.00000 -0.00000 0.00000 -0.00000 1.93105 A16 1.88965 0.00000 0.00000 -0.00000 0.00000 1.88965 A17 1.90190 0.00000 0.00000 -0.00000 -0.00000 1.90190 A18 1.96151 0.00000 0.00000 0.00000 0.00000 1.96151 A19 1.87389 -0.00000 -0.00000 0.00000 -0.00000 1.87389 A20 1.90506 -0.00000 0.00000 0.00000 0.00000 1.90506 A21 1.97114 -0.00000 -0.00000 -0.00000 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2.12019 A59 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07433 0.00000 -0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 0.00000 0.00000 0.00000 0.00000 2.10874 A62 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A63 2.07288 -0.00000 -0.00000 0.00000 0.00000 2.07288 A64 2.09030 -0.00000 -0.00000 0.00000 0.00000 2.09030 A65 2.09876 0.00000 -0.00000 -0.00000 -0.00000 2.09876 A66 2.09412 0.00000 0.00000 -0.00000 -0.00000 2.09412 A67 2.09399 -0.00000 0.00000 -0.00000 -0.00000 2.09399 A68 2.09391 -0.00000 -0.00000 0.00000 0.00000 2.09391 A69 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A70 2.09018 -0.00000 -0.00000 0.00000 0.00000 2.09018 A71 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A72 2.09932 0.00000 0.00000 -0.00000 -0.00000 2.09932 A73 2.10883 0.00000 0.00000 -0.00000 -0.00000 2.10883 A74 2.07645 -0.00000 -0.00000 0.00000 -0.00000 2.07645 A75 2.09791 -0.00000 -0.00000 0.00000 0.00000 2.09791 A76 3.14156 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 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0.00000 0.00000 0.00000 -3.12954 D19 0.01011 0.00000 0.00000 -0.00000 0.00000 0.01011 D20 -0.87100 0.00000 0.00000 0.00001 0.00001 -0.87099 D21 -3.02768 0.00000 0.00000 0.00001 0.00001 -3.02767 D22 1.18541 0.00000 0.00000 0.00001 0.00001 1.18542 D23 2.25193 0.00000 0.00000 0.00001 0.00001 2.25194 D24 0.09526 0.00000 0.00000 0.00001 0.00001 0.09527 D25 -1.97484 -0.00000 0.00000 0.00001 0.00001 -1.97483 D26 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D27 -3.12539 0.00000 0.00000 0.00000 0.00001 -3.12538 D28 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D29 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14059 D30 1.14998 0.00000 0.00000 0.00000 0.00000 1.14999 D31 -1.34989 0.00000 0.00000 0.00000 0.00000 -1.34989 D32 -2.65845 0.00000 0.00000 -0.00000 0.00000 -2.65845 D33 -3.01855 -0.00000 0.00000 0.00000 0.00000 -3.01855 D34 0.76476 0.00000 0.00000 0.00000 0.00000 0.76476 D35 -0.54380 0.00000 0.00000 -0.00000 0.00000 -0.54380 D36 -0.92350 0.00000 0.00000 0.00000 0.00000 -0.92349 D37 2.85981 0.00000 0.00000 0.00000 0.00000 2.85981 D38 1.55126 0.00000 0.00000 -0.00000 0.00000 1.55126 D39 -0.03816 0.00000 0.00000 -0.00000 0.00000 -0.03816 D40 -2.56369 0.00000 0.00000 -0.00000 0.00000 -2.56369 D41 2.45035 -0.00000 0.00000 0.00000 0.00000 2.45035 D42 -0.07518 -0.00000 0.00000 -0.00000 0.00000 -0.07518 D43 0.10050 0.00000 -0.00000 -0.00000 -0.00000 0.10050 D44 2.67379 0.00000 0.00000 -0.00000 -0.00000 2.67379 D45 -2.36171 0.00000 -0.00000 -0.00000 -0.00000 -2.36171 D46 0.21158 0.00000 -0.00000 0.00000 0.00000 0.21158 D47 -2.85276 -0.00000 0.00000 -0.00000 -0.00000 -2.85276 D48 0.30327 0.00000 0.00000 -0.00000 0.00000 0.30328 D49 -0.25742 -0.00000 0.00000 -0.00000 -0.00000 -0.25742 D50 2.89862 0.00000 0.00000 -0.00000 0.00000 2.89862 D51 2.32167 -0.00000 0.00000 -0.00001 -0.00000 2.32167 D52 -0.80548 0.00000 0.00000 -0.00000 0.00000 -0.80548 D53 0.03071 -0.00000 -0.00001 0.00001 0.00000 0.03072 D54 3.04230 -0.00000 -0.00000 0.00000 0.00000 3.04230 D55 -2.52081 0.00000 -0.00000 0.00001 0.00000 -2.52080 D56 0.49078 0.00000 -0.00000 0.00000 0.00000 0.49078 D57 1.19139 0.00000 -0.00000 0.00001 0.00000 1.19139 D58 -2.08021 0.00000 -0.00000 0.00000 0.00000 -2.08021 D59 -0.21487 0.00000 -0.00000 0.00000 0.00000 -0.21487 D60 -2.56671 0.00000 0.00000 0.00000 0.00000 -2.56671 D61 2.31336 0.00000 0.00000 -0.00000 0.00000 2.31336 D62 -0.03848 0.00000 0.00000 -0.00000 0.00000 -0.03848 D63 3.13313 0.00000 0.00000 0.00000 0.00000 3.13313 D64 -0.20400 0.00000 -0.00000 0.00000 0.00000 -0.20400 D65 -0.02304 0.00000 -0.00000 -0.00000 -0.00000 -0.02304 D66 2.92301 0.00000 -0.00000 -0.00000 -0.00000 2.92300 D67 -2.84901 0.00000 -0.00000 0.00000 -0.00000 -2.84901 D68 0.46869 -0.00000 -0.00000 0.00000 0.00000 0.46869 D69 0.48420 -0.00000 -0.00000 0.00000 0.00000 0.48420 D70 -2.48129 -0.00000 -0.00000 0.00000 0.00000 -2.48129 D71 -0.25702 -0.00000 0.00000 -0.00000 -0.00000 -0.25702 D72 2.69608 -0.00000 0.00000 -0.00000 -0.00000 2.69608 D73 2.76701 0.00000 0.00000 -0.00000 -0.00000 2.76700 D74 -0.24009 -0.00000 0.00000 -0.00000 0.00000 -0.24008 D75 -0.09113 0.00000 0.00002 0.00002 0.00004 -0.09109 D76 3.02336 0.00000 0.00002 0.00002 0.00004 3.02340 D77 1.24785 0.00000 0.00002 0.00002 0.00004 1.24789 D78 -1.92084 0.00000 0.00002 0.00002 0.00003 -1.92081 D79 -2.68773 0.00000 0.00002 0.00002 0.00004 -2.68769 D80 0.42676 0.00000 0.00002 0.00002 0.00003 0.42679 D81 0.00534 -0.00000 -0.00000 -0.00000 -0.00000 0.00534 D82 -3.13558 -0.00000 -0.00000 -0.00001 -0.00001 -3.13558 D83 3.13997 0.00000 0.00000 0.00000 0.00001 3.13998 D84 -0.00094 -0.00000 -0.00000 0.00000 0.00000 -0.00094 D85 3.14122 0.00000 0.00000 0.00005 0.00005 3.14127 D86 -0.00039 0.00000 0.00000 0.00005 0.00005 -0.00034 D87 -0.00108 0.00000 0.00000 0.00005 0.00006 -0.00103 D88 3.14050 0.00000 0.00000 0.00005 0.00006 3.14055 D89 -3.14150 0.00000 0.00000 0.00000 0.00001 -3.14150 D90 0.00025 0.00000 0.00000 0.00001 0.00001 0.00026 D91 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D92 -3.14133 0.00000 0.00000 0.00001 0.00001 -3.14133 D93 -3.14144 -0.00000 -0.00000 -0.00000 -0.00001 -3.14144 D94 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D95 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D96 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D97 -0.00023 0.00000 0.00000 -0.00000 -0.00000 -0.00023 D98 3.14149 0.00000 -0.00000 0.00000 0.00000 3.14149 D99 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14120 D100 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D104 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D111 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D112 -0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000321 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-1.169308D-10 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) 1.7438 -DE/DX = 0.0 ! ! R2 R(1,23) 1.715 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3446 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3536 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9815 -DE/DX = 0.0 ! ! R6 R(4,14) 1.3791 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3538 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3213 -DE/DX = 0.0 ! ! R9 R(7,8) 1.355 -DE/DX = 0.0 ! ! R10 R(7,11) 1.319 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3396 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4537 -DE/DX = 0.0 ! ! R13 R(9,22) 1.2991 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3777 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1575 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0806 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0799 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5162 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0851 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0927 -DE/DX = 0.0 ! ! R21 R(14,15) 1.568 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4674 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4784 -DE/DX = 0.0 ! ! R24 R(15,20) 1.4688 -DE/DX = 0.0 ! ! R25 R(15,21) 1.5804 -DE/DX = 0.0 ! ! R26 R(16,17) 1.3442 -DE/DX = 0.0 ! ! R27 R(16,34) 1.0813 -DE/DX = 0.0 ! ! R28 R(17,18) 1.4461 -DE/DX = 0.0 ! ! R29 R(18,19) 1.349 -DE/DX = 0.0 ! ! R30 R(18,35) 1.0887 -DE/DX = 0.0 ! ! R31 R(19,20) 1.3334 -DE/DX = 0.0 ! ! R32 R(21,22) 1.4773 -DE/DX = 0.0 ! ! R33 R(21,36) 1.0848 -DE/DX = 0.0 ! ! R34 R(23,24) 1.3652 -DE/DX = 0.0 ! ! R35 R(23,37) 1.0795 -DE/DX = 0.0 ! ! R36 R(24,25) 1.4746 -DE/DX = 0.0 ! ! R37 R(25,26) 1.3994 -DE/DX = 0.0 ! ! R38 R(25,30) 1.3986 -DE/DX = 0.0 ! ! R39 R(26,27) 1.3833 -DE/DX = 0.0 ! ! R40 R(26,38) 1.0837 -DE/DX = 0.0 ! ! R41 R(27,28) 1.3985 -DE/DX = 0.0 ! ! R42 R(27,39) 1.0837 -DE/DX = 0.0 ! ! R43 R(28,29) 1.3975 -DE/DX = 0.0 ! ! R44 R(28,31) 1.4337 -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) 1.0825 -DE/DX = 0.0 ! ! A1 A(22,1,23) 89.0172 -DE/DX = 0.0 ! ! A2 A(5,4,14) 107.1315 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.9482 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.9126 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.3125 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.0302 -DE/DX = 0.0 ! ! A7 A(12,8,13) 130.6505 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.0054 -DE/DX = 0.0 ! ! A9 A(6,11,7) 114.4704 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.725 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.8046 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.3542 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.7386 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.907 -DE/DX = 0.0 ! ! A15 A(8,13,14) 110.6409 -DE/DX = 0.0 ! ! A16 A(8,13,42) 108.2688 -DE/DX = 0.0 ! ! A17 A(8,13,43) 108.971 -DE/DX = 0.0 ! ! A18 A(14,13,42) 112.3865 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.3657 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.152 -DE/DX = 0.0 ! ! A21 A(4,14,13) 112.9379 -DE/DX = 0.0 ! ! A22 A(4,14,15) 114.8807 -DE/DX = 0.0 ! ! A23 A(4,14,21) 114.9665 -DE/DX = 0.0 ! ! A24 A(13,14,15) 121.8705 -DE/DX = 0.0 ! ! A25 A(13,14,21) 120.7946 -DE/DX = 0.0 ! ! A26 A(14,15,16) 116.4088 -DE/DX = 0.0 ! ! A27 A(14,15,20) 123.26 -DE/DX = 0.0 ! ! A28 A(16,15,20) 111.5501 -DE/DX = 0.0 ! ! A29 A(16,15,21) 119.2187 -DE/DX = 0.0 ! ! A30 A(20,15,21) 120.4893 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.3369 -DE/DX = 0.0 ! ! A32 A(15,16,34) 119.3428 -DE/DX = 0.0 ! ! A33 A(17,16,34) 120.315 -DE/DX = 0.0 ! ! A34 A(2,17,16) 120.7508 -DE/DX = 0.0 ! ! A35 A(2,17,18) 118.7403 -DE/DX = 0.0 ! ! A36 A(16,17,18) 119.5739 -DE/DX = 0.0 ! ! A37 A(17,18,19) 116.5803 -DE/DX = 0.0 ! ! A38 A(17,18,35) 118.119 -DE/DX = 0.0 ! ! A39 A(19,18,35) 124.4487 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.9341 -DE/DX = 0.0 ! ! A41 A(3,20,15) 117.656 -DE/DX = 0.0 ! ! A42 A(3,20,19) 121.0972 -DE/DX = 0.0 ! ! A43 A(15,20,19) 120.8163 -DE/DX = 0.0 ! ! A44 A(14,21,22) 125.437 -DE/DX = 0.0 ! ! A45 A(14,21,36) 116.0984 -DE/DX = 0.0 ! ! A46 A(15,21,22) 122.9833 -DE/DX = 0.0 ! ! A47 A(15,21,36) 110.5713 -DE/DX = 0.0 ! ! A48 A(22,21,36) 111.199 -DE/DX = 0.0 ! ! A49 A(1,22,9) 113.9589 -DE/DX = 0.0 ! ! A50 A(1,22,21) 125.758 -DE/DX = 0.0 ! ! A51 A(9,22,21) 120.2669 -DE/DX = 0.0 ! ! A52 A(1,23,24) 110.7997 -DE/DX = 0.0 ! ! A53 A(1,23,37) 120.3327 -DE/DX = 0.0 ! ! A54 A(24,23,37) 128.8664 -DE/DX = 0.0 ! ! A55 A(9,24,23) 114.2158 -DE/DX = 0.0 ! ! A56 A(9,24,25) 119.0442 -DE/DX = 0.0 ! ! A57 A(23,24,25) 126.74 -DE/DX = 0.0 ! ! A58 A(24,25,26) 121.4779 -DE/DX = 0.0 ! ! A59 A(24,25,30) 119.6715 -DE/DX = 0.0 ! ! A60 A(26,25,30) 118.8506 -DE/DX = 0.0 ! ! A61 A(25,26,27) 120.8216 -DE/DX = 0.0 ! ! A62 A(25,26,38) 120.4108 -DE/DX = 0.0 ! ! A63 A(27,26,38) 118.7676 -DE/DX = 0.0 ! ! A64 A(26,27,28) 119.7655 -DE/DX = 0.0 ! ! A65 A(26,27,39) 120.2502 -DE/DX = 0.0 ! ! A66 A(28,27,39) 119.9843 -DE/DX = 0.0 ! ! A67 A(27,28,29) 119.9769 -DE/DX = 0.0 ! ! A68 A(27,28,31) 119.9721 -DE/DX = 0.0 ! ! A69 A(29,28,31) 120.051 -DE/DX = 0.0 ! ! A70 A(28,29,30) 119.7584 -DE/DX = 0.0 ! ! A71 A(28,29,40) 119.9593 -DE/DX = 0.0 ! ! A72 A(30,29,40) 120.2823 -DE/DX = 0.0 ! ! A73 A(25,30,29) 120.8271 -DE/DX = 0.0 ! ! A74 A(25,30,41) 118.9717 -DE/DX = 0.0 ! ! A75 A(29,30,41) 120.2012 -DE/DX = 0.0 ! ! A76 L(10,31,28,39,-1) 179.9977 -DE/DX = 0.0 ! ! A77 L(10,31,28,39,-2) 180.0141 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) 0.5273 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 179.0594 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) -0.4488 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.9103 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -46.5955 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) 99.3251 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 169.2829 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) -0.4698 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.5643 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) 0.4407 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) -179.4427 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.0054 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) 179.1352 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.3006 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.7327 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) -0.2898 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) 179.5988 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) -179.3092 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) 0.5794 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) -49.9042 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -173.4725 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) 67.9195 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) 129.0268 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 5.4586 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) -113.1494 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) -0.4505 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -179.0714 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) 0.0927 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.9427 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 65.8894 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -77.343 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -152.3178 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -172.95 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 43.8176 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -31.1572 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -52.9123 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) 163.8553 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 88.8806 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.1864 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -146.8887 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 140.3947 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -4.3076 -DE/DX = 0.0 ! ! D43 D(4,14,21,22) 5.7583 -DE/DX = 0.0 ! ! D44 D(4,14,21,36) 153.1971 -DE/DX = 0.0 ! ! D45 D(13,14,21,22) -135.316 -DE/DX = 0.0 ! ! D46 D(13,14,21,36) 12.1228 -DE/DX = 0.0 ! ! D47 D(14,15,16,17) -163.4511 -DE/DX = 0.0 ! ! D48 D(14,15,16,34) 17.3764 -DE/DX = 0.0 ! ! D49 D(20,15,16,17) -14.7489 -DE/DX = 0.0 ! ! D50 D(20,15,16,34) 166.0787 -DE/DX = 0.0 ! ! D51 D(21,15,16,17) 133.022 -DE/DX = 0.0 ! ! D52 D(21,15,16,34) -46.1504 -DE/DX = 0.0 ! ! D53 D(14,15,20,3) 1.7599 -DE/DX = 0.0 ! ! D54 D(14,15,20,19) 174.3112 -DE/DX = 0.0 ! ! D55 D(16,15,20,3) -144.4315 -DE/DX = 0.0 ! ! D56 D(16,15,20,19) 28.1198 -DE/DX = 0.0 ! ! D57 D(21,15,20,3) 68.2616 -DE/DX = 0.0 ! ! D58 D(21,15,20,19) -119.1872 -DE/DX = 0.0 ! ! D59 D(16,15,21,22) -12.3113 -DE/DX = 0.0 ! ! D60 D(16,15,21,36) -147.0614 -DE/DX = 0.0 ! ! D61 D(20,15,21,22) 132.5456 -DE/DX = 0.0 ! ! D62 D(20,15,21,36) -2.2045 -DE/DX = 0.0 ! ! D63 D(15,16,17,2) 179.5154 -DE/DX = 0.0 ! ! D64 D(15,16,17,18) -11.6885 -DE/DX = 0.0 ! ! D65 D(34,16,17,2) -1.3203 -DE/DX = 0.0 ! ! D66 D(34,16,17,18) 167.4758 -DE/DX = 0.0 ! ! D67 D(2,17,18,19) -163.2361 -DE/DX = 0.0 ! ! D68 D(2,17,18,35) 26.854 -DE/DX = 0.0 ! ! D69 D(16,17,18,19) 27.7426 -DE/DX = 0.0 ! ! D70 D(16,17,18,35) -142.1673 -DE/DX = 0.0 ! ! D71 D(17,18,19,20) -14.7264 -DE/DX = 0.0 ! ! D72 D(35,18,19,20) 154.4738 -DE/DX = 0.0 ! ! D73 D(18,19,20,3) 158.5377 -DE/DX = 0.0 ! ! D74 D(18,19,20,15) -13.7558 -DE/DX = 0.0 ! ! D75 D(14,21,22,1) -5.2188 -DE/DX = 0.0 ! ! D76 D(14,21,22,9) 173.2281 -DE/DX = 0.0 ! ! D77 D(15,21,22,1) 71.4991 -DE/DX = 0.0 ! ! D78 D(15,21,22,9) -110.054 -DE/DX = 0.0 ! ! D79 D(36,21,22,1) -153.9935 -DE/DX = 0.0 ! ! D80 D(36,21,22,9) 24.4534 -DE/DX = 0.0 ! ! D81 D(1,23,24,9) 0.3057 -DE/DX = 0.0 ! ! D82 D(1,23,24,25) -179.6557 -DE/DX = 0.0 ! ! D83 D(37,23,24,9) 179.9076 -DE/DX = 0.0 ! ! D84 D(37,23,24,25) -0.0538 -DE/DX = 0.0 ! ! D85 D(9,24,25,26) 179.9813 -DE/DX = 0.0 ! ! D86 D(9,24,25,30) -0.0192 -DE/DX = 0.0 ! ! D87 D(23,24,25,26) -0.059 -DE/DX = 0.0 ! ! D88 D(23,24,25,30) 179.9405 -DE/DX = 0.0 ! ! D89 D(24,25,26,27) -179.9946 -DE/DX = 0.0 ! ! D90 D(24,25,26,38) 0.0147 -DE/DX = 0.0 ! ! D91 D(30,25,26,27) 0.0059 -DE/DX = 0.0 ! ! D92 D(30,25,26,38) -179.9848 -DE/DX = 0.0 ! ! D93 D(24,25,30,29) -179.9914 -DE/DX = 0.0 ! ! D94 D(24,25,30,41) 0.0051 -DE/DX = 0.0 ! ! D95 D(26,25,30,29) 0.0081 -DE/DX = 0.0 ! ! D96 D(26,25,30,41) -179.9954 -DE/DX = 0.0 ! ! D97 D(25,26,27,28) -0.0131 -DE/DX = 0.0 ! ! D98 D(25,26,27,39) 179.9941 -DE/DX = 0.0 ! ! D99 D(38,26,27,28) 179.9777 -DE/DX = 0.0 ! ! D100 D(38,26,27,39) -0.015 -DE/DX = 0.0 ! ! D101 D(26,27,28,29) 0.0065 -DE/DX = 0.0 ! ! D102 D(26,27,28,31) -179.9818 -DE/DX = 0.0 ! ! D103 D(39,27,28,29) 179.9993 -DE/DX = 0.0 ! ! D104 D(39,27,28,31) 0.011 -DE/DX = 0.0 ! ! D105 D(27,28,29,30) 0.0073 -DE/DX = 0.0 ! ! D106 D(27,28,29,40) 179.999 -DE/DX = 0.0 ! ! D107 D(31,28,29,30) 179.9956 -DE/DX = 0.0 ! ! D108 D(31,28,29,40) -0.0128 -DE/DX = 0.0 ! ! D109 D(28,29,30,25) -0.0146 -DE/DX = 0.0 ! ! D110 D(28,29,30,41) 179.9889 -DE/DX = 0.0 ! ! D111 D(40,29,30,25) 179.9937 -DE/DX = 0.0 ! ! D112 D(40,29,30,41) -0.0028 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733012 5.276209 7.319073 2 9 0 -1.124214 7.878417 3.771818 3 9 0 3.834148 9.718472 3.960912 4 8 0 3.139142 5.677425 4.877607 5 1 0 3.376321 5.429708 3.957937 6 7 0 5.318608 7.406522 0.969539 7 7 0 4.495086 6.001973 2.519035 8 7 0 4.997054 7.113098 3.110123 9 7 0 2.016971 7.547541 8.471805 10 7 0 -0.448151 9.374186 15.437711 11 6 0 4.708249 6.228165 1.237131 12 6 0 5.478257 7.936425 2.169351 13 6 0 4.934063 7.260089 4.554954 14 6 0 3.530432 6.987303 5.059257 15 6 0 2.380815 8.044516 4.920498 16 6 0 1.044593 7.520271 4.566458 17 6 0 0.090860 8.347832 4.105466 18 6 0 0.283465 9.778363 4.193812 19 6 0 1.558934 10.217531 4.182594 20 6 0 2.589599 9.395875 4.384310 21 6 0 3.039593 7.615151 6.291357 22 6 0 2.290494 6.927908 7.363243 23 6 0 1.090024 5.482128 8.895554 24 6 0 1.333207 6.743668 9.357344 25 6 0 0.942606 7.293540 10.668628 26 6 0 0.246638 6.522433 11.606416 27 6 0 -0.113183 7.052121 12.832587 28 6 0 0.221093 8.374178 13.142836 29 6 0 0.916079 9.154772 12.215169 30 6 0 1.270772 8.614327 10.991105 31 6 0 -0.149291 8.927530 14.412507 32 1 0 4.413394 5.519013 0.476974 33 1 0 5.925088 8.892315 2.399080 34 1 0 0.837687 6.466687 4.694723 35 1 0 -0.579331 10.398592 4.430609 36 1 0 3.646648 8.420314 6.691223 37 1 0 0.580446 4.667281 9.387231 38 1 0 -0.020258 5.496185 11.383071 39 1 0 -0.652126 6.446668 13.551897 40 1 0 1.174984 10.179344 12.455904 41 1 0 1.809047 9.212603 10.267109 42 1 0 5.278735 8.256705 4.810830 43 1 0 5.595411 6.522610 5.016213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245784 0.000000 3 F 5.951951 5.292156 0.000000 4 O 2.845863 4.923753 4.201597 0.000000 5 H 3.744498 5.126952 4.313132 0.981535 0.000000 6 N 7.596796 7.041690 4.061655 4.797170 4.075633 7 N 5.585351 6.055332 4.040818 2.739849 1.910382 8 N 5.634127 6.204311 2.977274 2.938876 2.485832 9 N 2.562884 5.662720 5.325714 4.204148 5.167984 10 N 9.352174 11.780808 12.254531 11.749489 12.726771 11 C 6.837271 6.570053 4.512791 4.002309 3.132786 12 C 6.900960 6.794402 3.014710 4.231925 3.728378 13 C 4.671494 6.139899 2.757960 2.414678 2.476547 14 C 3.356387 4.910938 2.959372 1.379088 1.913834 15 C 3.719722 3.692192 2.415598 2.485964 2.958848 16 C 3.617544 2.337402 3.602831 2.807140 3.190252 17 C 4.739072 1.344647 3.988955 4.125445 4.396756 18 C 5.669024 2.401965 3.558818 5.043824 5.341554 19 C 5.855294 3.583222 2.339830 4.857228 5.126072 20 C 5.130129 4.058354 1.353601 3.791070 4.065859 21 C 2.869495 4.873877 3.238248 2.400704 3.214716 22 C 1.743802 5.045992 4.663257 2.909003 3.875530 23 C 1.714972 6.074350 7.058861 4.514524 5.441504 24 C 2.543192 6.206825 6.650236 4.946344 5.920676 25 C 3.989221 7.223560 7.696412 6.400978 7.377684 26 C 4.705708 8.068386 9.029874 7.372753 8.335958 27 C 6.079567 9.154370 10.069631 8.703397 9.673070 28 C 6.767535 9.480064 9.958364 9.170687 10.148288 29 C 6.299396 8.779639 8.773006 8.418656 9.386734 30 C 4.984026 7.641703 7.563970 7.034988 8.002536 31 C 8.197073 10.736637 11.212904 10.596758 11.574227 32 H 7.352395 6.862061 5.487148 4.584144 3.633262 33 H 7.406487 7.252935 2.737496 4.923424 4.573390 34 H 3.017625 2.587236 4.482339 2.439893 2.839514 35 H 6.318937 2.661238 4.490209 6.026298 6.368706 36 H 3.733844 5.619405 3.029021 3.327192 4.060500 37 H 2.444684 6.689554 8.096051 5.282427 6.154304 38 H 4.431526 8.051393 9.368703 7.234343 8.165402 39 H 6.775467 9.895591 11.082344 9.497829 10.454983 40 H 7.123142 9.273291 8.913386 9.030824 9.981001 41 H 4.918526 7.250716 6.642670 6.581289 7.521456 42 H 5.267523 6.497724 2.223950 3.351866 3.512623 43 H 4.666348 6.967072 3.798584 2.601308 2.690491 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197846 6.630634 6.149575 0.000000 10 N 15.698891 14.237260 13.664999 7.611655 0.000000 11 C 1.353761 1.319045 2.091558 7.830980 15.431862 12 C 1.321300 2.197955 1.339581 7.200879 14.602700 13 C 3.608950 2.433212 1.453655 4.892216 12.323636 14 C 4.483203 2.890356 2.442525 3.774906 11.368317 15 C 4.964649 3.795938 3.315072 3.604323 10.971910 16 C 5.587304 4.289880 4.231861 4.024673 11.128765 17 C 6.168423 5.236127 5.156163 4.838934 11.391387 18 C 6.432281 5.899471 5.522313 5.126679 11.274922 19 C 5.688641 5.399939 4.754826 5.073064 11.463738 20 C 4.802673 4.316098 3.553936 4.522373 11.463248 21 C 5.793028 4.353299 3.768814 2.409291 9.945569 22 C 7.090697 5.402215 5.044679 1.299104 8.870258 23 C 9.187269 7.247391 7.169111 2.303199 7.766203 24 C 9.310105 7.570341 7.251760 1.377652 6.860300 25 C 10.641169 8.983547 8.579167 2.458619 5.385855 26 C 11.817345 10.044933 9.752042 3.743088 4.826390 27 C 13.052274 11.344968 10.983831 4.878464 3.505831 28 C 13.232920 11.694423 11.182820 5.072183 2.591206 29 C 12.202575 10.805760 10.184530 4.219944 3.506286 30 C 10.875456 9.433798 8.845831 2.835792 4.827462 31 C 14.591942 13.098999 12.550733 6.472171 1.157524 32 H 2.150516 2.099985 3.132927 8.589243 16.196314 33 H 2.149183 3.226976 2.128954 7.345733 14.520890 34 H 5.902451 4.280904 4.497681 4.101866 11.203514 35 H 7.464394 6.980980 6.605621 5.585744 11.055446 36 H 6.046560 4.896465 4.044341 2.566720 9.704550 37 H 10.040476 8.017352 8.055466 3.346268 7.734421 38 H 11.857256 9.960687 9.809663 4.102906 5.626907 39 H 13.960183 12.182594 11.890669 5.843230 3.488303 40 H 12.521770 11.278957 10.552426 4.848543 3.489128 41 H 10.100681 8.806566 8.111335 2.457393 5.644127 42 H 3.934453 3.309116 2.068717 4.954267 12.123389 43 H 4.151324 2.778070 2.083240 5.079059 12.379973 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481927 2.538638 0.000000 14 C 4.070896 3.611982 1.516217 0.000000 15 C 4.720517 4.144230 2.695928 1.567984 0.000000 16 C 5.116282 5.057340 3.898180 2.589653 1.478400 17 C 5.834434 5.739499 4.984160 3.819871 2.449525 18 C 6.397233 5.871716 5.300962 4.368273 2.816590 19 C 5.874435 4.961621 4.502957 3.884548 2.437619 20 C 4.942449 3.921783 3.176038 2.672440 1.468762 21 C 5.500304 4.800128 2.594259 1.467374 1.580378 22 C 6.623023 6.177010 3.871084 2.617122 2.687373 23 C 8.502915 8.397736 6.064535 4.789397 4.902350 24 C 8.808775 8.382801 6.024600 4.833292 4.740811 25 C 10.211182 9.655213 7.301360 6.185116 5.972721 26 C 11.292238 10.882436 8.499365 7.339257 7.181430 27 C 12.584900 12.072730 9.697275 8.585149 8.355000 28 C 12.902936 12.175663 9.859259 8.844173 8.507639 29 C 11.977600 11.100284 8.855107 7.920848 7.522655 30 C 10.613672 9.797235 7.528459 6.552868 6.197511 31 C 14.299399 13.510975 11.215712 10.236607 9.863031 32 H 1.080589 3.137188 4.464567 4.892117 5.500404 33 H 3.150956 1.079889 2.879946 4.054626 4.431500 34 H 5.195487 5.483842 4.174844 2.766731 2.218505 35 H 7.453139 6.918810 6.345328 5.377940 3.813676 36 H 5.973244 4.902680 2.750856 2.174935 2.208852 37 H 9.268185 9.315238 7.001967 5.728550 5.882070 38 H 11.217606 11.003685 8.618575 7.404152 7.350101 39 H 13.432603 13.013967 10.621306 9.482142 9.287243 40 H 12.407927 11.373742 9.223759 8.393310 7.924257 41 H 9.942472 8.981393 6.797555 5.919193 5.502508 42 H 4.148706 2.668296 1.085134 2.174779 2.907748 43 H 3.892970 3.180758 1.092710 2.117057 3.557947 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446141 0.000000 19 C 2.772564 2.378438 1.349006 0.000000 20 C 2.436825 2.723940 2.345388 1.333446 0.000000 21 C 2.638996 3.742989 4.083555 3.662187 2.647697 22 C 3.118520 4.179436 4.711534 4.633933 3.879996 23 C 4.785098 5.670585 6.419856 6.697456 6.157716 24 C 4.861995 5.630186 6.080575 6.236723 5.774408 25 C 6.107232 6.701649 6.966495 7.141304 6.828254 26 C 7.154957 7.721438 8.096242 8.395773 8.118186 27 C 8.359934 8.825143 9.067423 9.361527 9.174508 28 C 8.658035 9.038347 9.058734 9.245200 9.130469 29 C 7.822460 8.191424 8.070392 8.128037 8.011314 30 C 6.521058 6.991082 6.966559 7.000652 6.782320 31 C 10.017505 10.326123 10.263182 10.451472 10.406037 32 H 5.663721 6.312881 7.000947 6.629904 5.798582 33 H 5.513553 6.102986 5.986156 4.899022 3.914102 34 H 1.081342 2.108004 3.394890 3.853740 3.427200 35 H 3.307615 2.181855 1.088657 2.160202 3.324110 36 H 3.477844 4.397161 4.403676 3.725824 2.718625 37 H 5.620928 6.456252 7.292665 7.671439 7.171159 38 H 7.190066 7.817146 8.373455 8.753961 8.426245 39 H 9.207040 9.664446 9.977438 10.338861 10.161263 40 H 8.326525 8.617400 8.319721 8.282303 8.231986 41 H 5.995482 6.454909 6.287482 6.172015 5.937186 42 H 4.304651 5.236401 5.258221 4.251640 2.951454 43 H 4.680551 5.870347 6.284350 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219636 1.365237 0.000000 25 C 4.864287 3.588322 2.539043 1.474583 0.000000 26 C 6.102826 4.727184 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405998 3.776837 2.419854 28 C 7.447337 6.306966 5.211372 4.269111 2.794650 29 C 6.478526 5.512633 4.953627 3.762258 2.420057 30 C 5.120030 4.128586 3.772886 2.484439 1.398628 31 C 8.822947 7.722898 6.621440 5.702782 4.228332 32 H 6.331522 7.342505 9.050891 9.478834 10.911696 33 H 5.010693 6.458489 8.787001 8.609268 9.786043 34 H 2.952389 3.073170 4.322038 4.697052 6.031769 35 H 4.930166 5.374187 6.847926 6.425650 7.132357 36 H 1.084756 2.125568 4.475303 3.907858 4.939758 37 H 4.931712 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737088 2.160561 39 H 8.228584 6.869501 5.064282 4.650165 3.402000 40 H 6.932063 6.144216 5.894671 4.629252 3.402384 41 H 4.457881 3.726132 4.039134 2.673899 2.143534 42 H 2.759947 4.148506 6.475226 6.207034 7.351428 43 H 3.058079 4.073732 6.035760 6.087748 7.361571 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406284 1.398510 0.000000 29 C 2.783513 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406127 1.384277 0.000000 31 C 3.716907 2.452469 1.433682 2.452539 3.717616 32 H 11.926155 13.247697 13.643731 12.776352 11.401928 33 H 11.074122 12.194470 12.175069 11.023369 9.775624 34 H 6.937143 8.214117 8.682703 7.986806 6.666659 35 H 8.197502 9.055904 8.980080 8.023884 7.046033 36 H 6.270657 7.329708 7.304783 6.205595 4.916442 37 H 2.911666 4.247242 5.289120 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867089 3.397530 39 H 2.144391 1.083716 2.155258 3.402931 3.867032 40 H 3.867358 3.403055 2.154160 1.083851 2.145715 41 H 3.387016 3.865789 3.390333 2.143752 1.082517 42 H 8.631899 9.740246 9.747608 8.640806 7.374785 43 H 8.487647 9.693510 9.917338 8.980501 7.666623 31 32 33 34 35 31 C 0.000000 32 H 15.054406 0.000000 33 H 13.461863 4.166398 0.000000 34 H 10.072994 5.610095 6.085663 0.000000 35 H 10.098873 8.023018 6.978786 4.187789 0.000000 36 H 8.618854 6.900894 4.882271 3.961431 5.184868 37 H 6.628396 9.737023 9.759630 5.032263 7.665580 38 H 4.579111 11.772881 11.295704 6.812632 8.525426 39 H 2.673605 14.052531 13.176732 8.981619 9.940870 40 H 2.673769 13.255215 11.196412 8.610083 8.217728 41 H 4.593547 10.782948 8.885396 6.287693 6.416826 42 H 11.050143 5.198661 2.576492 4.789630 6.248935 43 H 11.272781 4.796775 3.545924 4.768901 7.313933 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634016 2.243057 0.000000 39 H 8.333281 4.693602 2.450813 0.000000 40 H 6.514204 6.336645 4.950915 4.297953 0.000000 41 H 4.097738 4.789948 4.289929 4.949505 2.475368 42 H 2.495267 7.476720 8.882238 10.717164 8.887320 43 H 3.194467 6.906368 8.551384 10.578062 9.394726 41 42 43 41 H 0.000000 42 H 6.536318 0.000000 43 H 7.010316 1.774698 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): 0.3202119 0.0637647 0.0616383 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.00035 -24.79835 -24.78690 -19.25077 -14.51391 Alpha occ. eigenvalues -- -14.45257 -14.42081 -14.41742 -14.41146 -10.37304 Alpha occ. eigenvalues -- -10.36926 -10.35710 -10.34861 -10.34198 -10.33008 Alpha occ. eigenvalues -- -10.32396 -10.32124 -10.31802 -10.31494 -10.31126 Alpha occ. eigenvalues -- -10.31064 -10.30104 -10.30009 -10.29603 -10.28905 Alpha occ. eigenvalues -- -10.28825 -10.28735 -10.28077 -10.27659 -10.24900 Alpha occ. eigenvalues -- -8.06189 -6.02686 -6.02283 -6.01997 -1.31466 Alpha occ. eigenvalues -- -1.30631 -1.18608 -1.15009 -1.06753 -1.00452 Alpha occ. eigenvalues -- -0.99908 -0.99118 -0.96467 -0.94371 -0.93137 Alpha occ. eigenvalues -- -0.89463 -0.88900 -0.84840 -0.84464 -0.83801 Alpha occ. eigenvalues -- -0.83118 -0.79992 -0.74045 -0.72549 -0.71955 Alpha occ. eigenvalues -- -0.70258 -0.69974 -0.69618 -0.68483 -0.65630 Alpha occ. eigenvalues -- -0.64274 -0.63536 -0.63233 -0.62220 -0.60989 Alpha occ. eigenvalues -- -0.60685 -0.59069 -0.58343 -0.56592 -0.56225 Alpha occ. eigenvalues -- -0.55439 -0.54530 -0.53988 -0.53591 -0.53217 Alpha occ. eigenvalues -- -0.52211 -0.51521 -0.51016 -0.50606 -0.50507 Alpha occ. eigenvalues -- -0.50321 -0.49112 -0.48359 -0.47767 -0.47403 Alpha occ. eigenvalues -- -0.46930 -0.45640 -0.44833 -0.44563 -0.44234 Alpha occ. eigenvalues -- -0.43579 -0.43246 -0.42371 -0.42069 -0.40271 Alpha occ. eigenvalues -- -0.39557 -0.38906 -0.36560 -0.36098 -0.35747 Alpha occ. eigenvalues -- -0.35311 -0.34580 -0.34143 -0.33291 -0.32668 Alpha occ. eigenvalues -- -0.30730 -0.28602 -0.26950 Alpha virt. eigenvalues -- -0.05604 -0.02093 0.01446 0.03403 0.04437 Alpha virt. eigenvalues -- 0.06154 0.07702 0.08649 0.08930 0.09529 Alpha virt. eigenvalues -- 0.11267 0.12787 0.13799 0.15351 0.15946 Alpha virt. eigenvalues -- 0.16378 0.16911 0.17707 0.18305 0.18708 Alpha virt. eigenvalues -- 0.19031 0.19933 0.20228 0.21013 0.21366 Alpha virt. eigenvalues -- 0.21970 0.22790 0.23498 0.24317 0.24844 Alpha virt. eigenvalues -- 0.25045 0.25581 0.26056 0.26752 0.28736 Alpha virt. eigenvalues -- 0.29056 0.29857 0.30290 0.30718 0.31257 Alpha virt. eigenvalues -- 0.32774 0.33475 0.34964 0.35629 0.36003 Alpha virt. eigenvalues -- 0.37672 0.38193 0.38585 0.40190 0.40881 Alpha virt. eigenvalues -- 0.41493 0.42430 0.43501 0.44982 0.45732 Alpha virt. eigenvalues -- 0.46226 0.47955 0.48929 0.50778 0.52022 Alpha virt. eigenvalues -- 0.52662 0.53893 0.54967 0.55163 0.55307 Alpha virt. eigenvalues -- 0.56394 0.56840 0.57547 0.57619 0.58320 Alpha virt. eigenvalues -- 0.59151 0.59579 0.59814 0.60442 0.60595 Alpha virt. eigenvalues -- 0.60874 0.61404 0.61594 0.62295 0.62971 Alpha virt. eigenvalues -- 0.63737 0.63864 0.64112 0.64869 0.65157 Alpha virt. eigenvalues -- 0.65611 0.65782 0.66210 0.67433 0.67850 Alpha virt. eigenvalues -- 0.68332 0.68984 0.70241 0.70672 0.70881 Alpha virt. eigenvalues -- 0.70946 0.71358 0.72224 0.72521 0.73443 Alpha virt. eigenvalues -- 0.73604 0.74640 0.75245 0.76056 0.76765 Alpha virt. eigenvalues -- 0.77606 0.78103 0.79501 0.79966 0.81357 Alpha virt. eigenvalues -- 0.81898 0.82474 0.83134 0.83617 0.84125 Alpha virt. eigenvalues -- 0.84213 0.84902 0.85245 0.85617 0.87080 Alpha virt. eigenvalues -- 0.87398 0.88159 0.88319 0.88669 0.89155 Alpha virt. eigenvalues -- 0.89781 0.90079 0.90447 0.91439 0.91728 Alpha virt. eigenvalues -- 0.92141 0.92449 0.93353 0.94079 0.94813 Alpha virt. eigenvalues -- 0.95227 0.96910 0.97102 0.97479 0.98650 Alpha virt. eigenvalues -- 0.99155 0.99778 1.00794 1.02235 1.02715 Alpha virt. eigenvalues -- 1.04184 1.04713 1.05279 1.06365 1.06992 Alpha virt. eigenvalues -- 1.07864 1.08945 1.09524 1.10199 1.10966 Alpha virt. eigenvalues -- 1.13625 1.15631 1.16392 1.17225 1.17775 Alpha virt. eigenvalues -- 1.19851 1.20901 1.21411 1.23091 1.24194 Alpha virt. eigenvalues -- 1.25651 1.25754 1.26426 1.27121 1.29505 Alpha virt. eigenvalues -- 1.29805 1.31306 1.31487 1.33297 1.33485 Alpha virt. eigenvalues -- 1.35155 1.36697 1.37893 1.38315 1.38632 Alpha virt. eigenvalues -- 1.40396 1.40543 1.41004 1.41990 1.42612 Alpha virt. eigenvalues -- 1.43414 1.44088 1.44717 1.45158 1.46345 Alpha virt. eigenvalues -- 1.46803 1.47382 1.48252 1.48628 1.49379 Alpha virt. eigenvalues -- 1.50041 1.51394 1.52248 1.53782 1.54300 Alpha virt. eigenvalues -- 1.55569 1.56468 1.57869 1.58270 1.58472 Alpha virt. eigenvalues -- 1.59051 1.59651 1.59779 1.61239 1.62992 Alpha virt. eigenvalues -- 1.65096 1.67697 1.69566 1.71447 1.72213 Alpha virt. eigenvalues -- 1.72874 1.73697 1.74596 1.78024 1.78807 Alpha virt. eigenvalues -- 1.79078 1.80331 1.81674 1.82100 1.84179 Alpha virt. eigenvalues -- 1.84497 1.85461 1.86951 1.87292 1.87607 Alpha virt. eigenvalues -- 1.88098 1.88898 1.89920 1.90028 1.92046 Alpha virt. eigenvalues -- 1.93638 1.93937 1.94596 1.94945 1.96430 Alpha virt. eigenvalues -- 1.97024 1.98561 1.98778 1.99498 2.00004 Alpha virt. eigenvalues -- 2.00991 2.01014 2.01426 2.02499 2.03820 Alpha virt. eigenvalues -- 2.04008 2.04066 2.05025 2.05531 2.06473 Alpha virt. eigenvalues -- 2.07226 2.07775 2.08403 2.09434 2.10330 Alpha virt. eigenvalues -- 2.11722 2.12977 2.13771 2.13932 2.15600 Alpha virt. eigenvalues -- 2.17110 2.17515 2.18140 2.18873 2.19681 Alpha virt. eigenvalues -- 2.20863 2.21805 2.22504 2.24458 2.25072 Alpha virt. eigenvalues -- 2.26633 2.26845 2.28605 2.29775 2.31422 Alpha virt. eigenvalues -- 2.32421 2.33967 2.34505 2.34854 2.35308 Alpha virt. eigenvalues -- 2.35952 2.36913 2.37603 2.37741 2.39786 Alpha virt. eigenvalues -- 2.40887 2.42522 2.42915 2.43926 2.45369 Alpha virt. eigenvalues -- 2.45890 2.46665 2.47294 2.48045 2.48528 Alpha virt. eigenvalues -- 2.49330 2.51105 2.52195 2.52682 2.53951 Alpha virt. eigenvalues -- 2.54242 2.55309 2.55974 2.56366 2.56716 Alpha virt. eigenvalues -- 2.57402 2.59911 2.60449 2.60966 2.63516 Alpha virt. eigenvalues -- 2.64254 2.64652 2.65398 2.66521 2.66666 Alpha virt. eigenvalues -- 2.66928 2.68040 2.69041 2.69373 2.69809 Alpha virt. eigenvalues -- 2.70687 2.71617 2.72759 2.73812 2.74179 Alpha virt. eigenvalues -- 2.74943 2.75680 2.76456 2.77208 2.80575 Alpha virt. eigenvalues -- 2.80969 2.83162 2.84190 2.84595 2.86158 Alpha virt. eigenvalues -- 2.87448 2.89879 2.90789 2.91149 2.92283 Alpha virt. eigenvalues -- 2.93416 2.94158 2.96624 2.97543 2.99758 Alpha virt. eigenvalues -- 3.02035 3.03608 3.04590 3.09091 3.10841 Alpha virt. eigenvalues -- 3.12104 3.12373 3.13422 3.15744 3.16224 Alpha virt. eigenvalues -- 3.19289 3.22870 3.25704 3.26176 3.27121 Alpha virt. eigenvalues -- 3.32590 3.33448 3.33964 3.37521 3.43678 Alpha virt. eigenvalues -- 3.47511 3.47828 3.49892 3.52354 3.54677 Alpha virt. eigenvalues -- 3.56730 3.59290 3.59681 3.63630 3.67501 Alpha virt. eigenvalues -- 3.83719 3.91573 4.02566 4.07423 4.10731 Alpha virt. eigenvalues -- 4.11534 4.13359 4.16967 4.18776 4.20930 Alpha virt. eigenvalues -- 4.21238 4.22945 4.24799 4.27945 4.33473 Alpha virt. eigenvalues -- 4.36149 4.41786 4.43052 4.45385 4.48138 Alpha virt. eigenvalues -- 4.48855 4.49822 4.52044 4.60375 4.70145 Alpha virt. eigenvalues -- 4.75625 4.77990 4.84217 4.97679 5.16997 Alpha virt. eigenvalues -- 5.46729 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.323780 -0.000008 0.000000 0.012398 -0.000220 0.000000 2 F -0.000008 9.083134 0.000000 -0.000000 0.000000 0.000000 3 F 0.000000 0.000000 9.098035 0.000015 0.000008 -0.000052 4 O 0.012398 -0.000000 0.000015 8.159079 0.287111 -0.000018 5 H -0.000220 0.000000 0.000008 0.287111 0.335458 0.000343 6 N 0.000000 0.000000 -0.000052 -0.000018 0.000343 6.713786 7 N 0.000018 -0.000000 -0.000026 -0.024213 0.064243 -0.064798 8 N -0.000006 0.000000 -0.004102 -0.003958 -0.007097 -0.076187 9 N -0.088169 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 0.000355 -0.000806 0.468318 12 C 0.000000 -0.000000 0.005354 -0.000269 0.001181 0.519199 13 C 0.000442 0.000000 0.001014 -0.044669 -0.008226 0.004840 14 C -0.000548 -0.000013 -0.003380 0.262403 -0.029217 -0.000301 15 C -0.001422 0.003084 -0.060877 -0.053273 -0.002226 -0.000061 16 C 0.001099 -0.043742 0.001504 0.001068 0.000629 0.000000 17 C 0.000454 0.290610 0.000103 0.001008 -0.000016 0.000000 18 C -0.000002 -0.042454 0.002097 -0.000022 -0.000001 -0.000000 19 C -0.000024 0.003943 -0.040318 -0.000023 -0.000003 0.000001 20 C -0.000203 0.000017 0.267593 0.001170 0.000112 -0.000010 21 C -0.068817 -0.000001 0.002220 -0.040720 0.006055 0.000003 22 C 0.318999 0.000001 0.000012 -0.003468 0.000069 -0.000000 23 C 0.286056 0.000000 0.000000 0.000386 -0.000002 0.000000 24 C -0.065402 -0.000000 0.000000 0.000007 -0.000000 0.000000 25 C 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-0.000000 41 H -0.000010 -0.000135 0.000014 -0.004792 0.560215 0.000000 42 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.516325 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.020452 43 1 S 0.000075 2 F -0.000000 3 F 0.000331 4 O -0.000138 5 H 0.000242 6 N -0.000161 7 N -0.000048 8 N -0.040902 9 N -0.000003 10 N 0.000000 11 C 0.000152 12 C 0.001327 13 C 0.380505 14 C -0.039521 15 C 0.005422 16 C -0.000078 17 C 0.000000 18 C 0.000000 19 C 0.000002 20 C 0.000107 21 C -0.003979 22 C -0.000042 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 -0.000008 34 H -0.000008 35 H -0.000000 36 H 0.000619 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.020452 43 H 0.537716 Mulliken charges: 1 1 S 0.299064 2 F -0.293753 3 F -0.282724 4 O -0.565185 5 H 0.352217 6 N -0.496283 7 N -0.325259 8 N -0.244943 9 N -0.487148 10 N -0.500894 11 C 0.226128 12 C 0.283368 13 C -0.073121 14 C 0.315541 15 C -0.109009 16 C -0.118971 17 C 0.319616 18 C -0.141898 19 C -0.160438 20 C 0.326775 21 C -0.143372 22 C 0.109143 23 C -0.349557 24 C 0.256841 25 C 0.092514 26 C -0.137882 27 C -0.095180 28 C 0.077999 29 C -0.088991 30 C -0.128721 31 C 0.233234 32 H 0.149833 33 H 0.173724 34 H 0.150097 35 H 0.141776 36 H 0.182667 37 H 0.173497 38 H 0.124820 39 H 0.138691 40 H 0.137367 41 H 0.130964 42 H 0.168607 43 H 0.178844 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.299064 2 F -0.293753 3 F -0.282724 4 O -0.212968 6 N -0.496283 7 N -0.325259 8 N -0.244943 9 N -0.487148 10 N -0.500894 11 C 0.375961 12 C 0.457093 13 C 0.274330 14 C 0.315541 15 C -0.109009 16 C 0.031126 17 C 0.319616 18 C -0.000122 19 C -0.160438 20 C 0.326775 21 C 0.039295 22 C 0.109143 23 C -0.176059 24 C 0.256841 25 C 0.092514 26 C -0.013062 27 C 0.043511 28 C 0.077999 29 C 0.048376 30 C 0.002243 31 C 0.233234 Electronic spatial extent (au): = 100052.2070 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6668 Y= -5.2866 Z= -2.7813 Tot= 7.0093 Quadrupole moment (field-independent basis, Debye-Ang): XX= -155.0302 YY= -254.6651 ZZ= -296.9591 XY= 28.8411 XZ= 35.7925 YZ= -73.0983 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 80.5213 YY= -19.1136 ZZ= -61.4077 XY= 28.8411 XZ= 35.7925 YZ= -73.0983 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -945.3728 YYY= -4921.0008 ZZZ= -6319.6793 XYY= -141.4207 XXY= -1154.7251 XXZ= -1057.2489 XZZ= -87.1881 YZZ= -2976.2376 YYZ= -2156.1410 XYZ= 330.1202 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7443.1463 YYYY= -72857.9987 ZZZZ= -117766.2426 XXXY= -6699.5494 XXXZ= -3786.0246 YYYX= -6316.2378 YYYZ= -38243.7459 ZZZX= -1810.4744 ZZZY= -59030.6396 XXYY= -10323.0401 XXZZ= -12015.9594 YYZZ= -39719.9988 XXYZ= -7971.3367 YYXZ= 1321.9847 ZZXY= 244.0277 N-N= 2.859409723043D+03 E-N=-9.824590737673D+03 KE= 1.741370461232D+03 KINETICS FACT --------- = ------- MECHANISM FICTION Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Sun Mar 26 15:40:55 2023. Job cpu time: 1 days 19 hours 17 minutes 47.0 seconds. Elapsed time: 0 days 10 hours 50 minutes 18.0 seconds. File lengths (MBytes): RWF= 347 Int= 0 D2E= 0 Chk= 24 Scr= 1